Entering Gaussian System, Link 0=g03 Input=pAg7Z00n1.gjf Output=pAg7Z00n1.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-26318.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 26319. 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=pAg7Z00n1.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------- #P b3lyp/lanl2dz Opt Pop=Regular Freq=Raman ------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 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 10:12:01 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l101.exe) ---------- p7Ag_D.wfn ---------- 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 2.7045 B2 2.79911 B3 2.90932 B4 2.74378 B5 2.67487 B6 2.80527 B7 2.25649 B8 3.1745 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 60. A2 60. A3 114.1295 A4 121.67586 A5 117.73531 A6 175.97844 A7 160.15291 A8 153.19297 A9 120.71624 A10 118.42109 A11 119.02757 A12 121.24066 A13 78.92136 A14 113.11556 A15 121.79056 A16 120.64363 D1 -167.37826 D2 -11.6853 D3 37.37463 D4 -10.81525 D5 -60.14823 D6 -180. D7 -26.67746 D8 39.96423 D9 -12.66166 D10 0.43321 D11 163.9651 D12 -166.69522 D13 -164.0176 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 10:12:14 2008, MaxMem= 1009254400 cpu: 2.8 (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) 2.7045 estimate D2E/DX2 ! ! R2 R(1,3) 2.753 estimate D2E/DX2 ! ! R3 R(1,7) 2.8572 estimate D2E/DX2 ! ! R4 R(1,8) 2.2565 estimate D2E/DX2 ! ! R5 R(2,3) 2.7991 estimate D2E/DX2 ! ! R6 R(2,4) 2.8558 estimate D2E/DX2 ! ! R7 R(2,5) 2.68 estimate D2E/DX2 ! ! R8 R(2,6) 2.8 estimate D2E/DX2 ! ! R9 R(2,7) 2.8053 estimate D2E/DX2 ! ! R10 R(3,4) 2.9093 estimate D2E/DX2 ! ! R11 R(4,5) 2.7438 estimate D2E/DX2 ! ! R12 R(5,6) 2.6749 estimate D2E/DX2 ! ! R13 R(6,7) 2.8053 estimate D2E/DX2 ! ! R14 R(8,9) 1.3772 estimate D2E/DX2 ! ! R15 R(8,13) 1.3617 estimate D2E/DX2 ! ! R16 R(9,10) 1.4512 estimate D2E/DX2 ! ! R17 R(9,15) 1.0778 estimate D2E/DX2 ! ! R18 R(10,11) 1.3638 estimate D2E/DX2 ! ! R19 R(10,16) 1.1324 estimate D2E/DX2 ! ! R20 R(11,12) 1.4089 estimate D2E/DX2 ! ! R21 R(11,14) 1.0883 estimate D2E/DX2 ! ! R22 R(12,13) 1.4045 estimate D2E/DX2 ! ! R23 R(12,17) 1.0855 estimate D2E/DX2 ! ! R24 R(13,18) 1.087 estimate D2E/DX2 ! ! A1 A(3,1,7) 122.211 estimate D2E/DX2 ! ! A2 A(3,1,8) 116.2378 estimate D2E/DX2 ! ! A3 A(7,1,8) 121.4669 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.6772 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6156 estimate D2E/DX2 ! ! A6 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(3,2,6) 170.1006 estimate D2E/DX2 ! ! A8 A(3,2,7) 122.439 estimate D2E/DX2 ! ! A9 A(4,2,6) 113.5723 estimate D2E/DX2 ! ! A10 A(4,2,7) 167.7822 estimate D2E/DX2 ! ! A11 A(5,2,7) 117.5583 estimate D2E/DX2 ! ! A12 A(1,3,4) 117.1421 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.1295 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.6759 estimate D2E/DX2 ! ! A15 A(5,6,7) 117.7353 estimate D2E/DX2 ! ! A16 A(1,7,6) 116.1311 estimate D2E/DX2 ! ! A17 A(1,8,9) 119.8021 estimate D2E/DX2 ! ! A18 A(1,8,13) 120.3868 estimate D2E/DX2 ! ! A19 A(9,8,13) 119.5956 estimate D2E/DX2 ! ! A20 A(8,9,10) 116.9981 estimate D2E/DX2 ! ! A21 A(8,9,15) 115.9649 estimate D2E/DX2 ! ! A22 A(10,9,15) 120.7059 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.7162 estimate D2E/DX2 ! ! A24 A(9,10,16) 113.1156 estimate D2E/DX2 ! ! A25 A(11,10,16) 121.4599 estimate D2E/DX2 ! ! A26 A(10,11,12) 118.4211 estimate D2E/DX2 ! ! A27 A(10,11,14) 121.2407 estimate D2E/DX2 ! ! A28 A(12,11,14) 120.2518 estimate D2E/DX2 ! ! A29 A(11,12,13) 119.0276 estimate D2E/DX2 ! ! A30 A(11,12,17) 121.7906 estimate D2E/DX2 ! ! A31 A(13,12,17) 119.1195 estimate D2E/DX2 ! ! A32 A(8,13,12) 121.9662 estimate D2E/DX2 ! ! A33 A(8,13,18) 117.3901 estimate D2E/DX2 ! ! A34 A(12,13,18) 120.6436 estimate D2E/DX2 ! ! A35 L(1,2,5,-2,-1) 180.0 estimate D2E/DX2 ! ! A36 L(1,2,5,-1,-2) 180.0 estimate D2E/DX2 ! ! A37 L(2,1,8,4,-1) 178.6209 estimate D2E/DX2 ! ! A38 L(2,1,8,4,-2) 187.2896 estimate D2E/DX2 ! ! D1 D(4,2,8,9) 160.4016 estimate D2E/DX2 ! ! D2 D(4,2,8,13) -16.3035 estimate D2E/DX2 ! ! D3 D(6,2,8,9) 2.8348 estimate D2E/DX2 ! ! D4 D(6,2,8,13) -173.8703 estimate D2E/DX2 ! ! D5 D(7,1,3,4) 11.6818 estimate D2E/DX2 ! ! D6 D(8,1,3,4) -171.6103 estimate D2E/DX2 ! ! D7 D(3,1,7,6) -9.613 estimate D2E/DX2 ! ! D8 D(8,1,7,6) 173.8493 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 173.0962 estimate D2E/DX2 ! ! D10 D(3,1,8,13) -1.5487 estimate D2E/DX2 ! ! D11 D(7,1,8,9) -10.1696 estimate D2E/DX2 ! ! D12 D(7,1,8,13) 175.1856 estimate D2E/DX2 ! ! D13 D(1,3,4,5) -23.7437 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 37.3746 estimate D2E/DX2 ! ! D15 D(4,5,6,7) -36.4963 estimate D2E/DX2 ! ! D16 D(5,6,7,1) 20.555 estimate D2E/DX2 ! ! D17 D(1,8,9,10) 166.8652 estimate D2E/DX2 ! ! D18 D(1,8,9,15) 14.5484 estimate D2E/DX2 ! ! D19 D(13,8,9,10) -18.4474 estimate D2E/DX2 ! ! D20 D(13,8,9,15) -170.7642 estimate D2E/DX2 ! ! D21 D(1,8,13,12) -178.4738 estimate D2E/DX2 ! ! D22 D(1,8,13,18) 1.4288 estimate D2E/DX2 ! ! D23 D(9,8,13,12) 6.8703 estimate D2E/DX2 ! ! D24 D(9,8,13,18) -173.227 estimate D2E/DX2 ! ! D25 D(8,9,10,11) 21.8569 estimate D2E/DX2 ! ! D26 D(8,9,10,16) 177.8751 estimate D2E/DX2 ! ! D27 D(15,9,10,11) 172.7922 estimate D2E/DX2 ! ! D28 D(15,9,10,16) -31.1897 estimate D2E/DX2 ! ! D29 D(9,10,11,12) -12.6617 estimate D2E/DX2 ! ! D30 D(9,10,11,14) 163.9651 estimate D2E/DX2 ! ! D31 D(16,10,11,12) -166.6705 estimate D2E/DX2 ! ! D32 D(16,10,11,14) 9.9563 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 0.4332 estimate D2E/DX2 ! ! D34 D(10,11,12,17) -176.6698 estimate D2E/DX2 ! ! D35 D(14,11,12,13) -176.228 estimate D2E/DX2 ! ! D36 D(14,11,12,17) 6.669 estimate D2E/DX2 ! ! D37 D(11,12,13,8) 2.7182 estimate D2E/DX2 ! ! D38 D(11,12,13,18) -177.1814 estimate D2E/DX2 ! ! D39 D(17,12,13,8) 179.8996 estimate D2E/DX2 ! ! D40 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 10:12:26 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 2.704496 3 47 0 2.424099 0.000000 1.304942 4 47 0 2.393655 -0.550555 4.161533 5 47 0 0.000000 0.000000 5.384496 6 47 0 -2.337584 -0.470362 4.172304 7 47 0 -2.486888 -0.025156 1.406617 8 7 0 0.078771 0.137254 -2.250935 9 6 0 -1.077779 0.000000 -2.985945 10 6 0 -1.019344 0.384477 -4.384111 11 6 0 0.172926 0.430747 -5.044602 12 6 0 1.360663 0.365242 -4.289709 13 6 0 1.274711 0.246030 -2.892960 14 1 0 0.215156 0.461478 -6.131637 15 1 0 -1.999956 0.073903 -2.432891 16 1 0 -1.993410 0.209371 -4.934408 17 1 0 2.338366 0.450790 -4.753376 18 1 0 2.173142 0.239153 -2.281176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.704496 0.000000 3 Ag 2.753021 2.799108 0.000000 4 Ag 4.832293 2.855810 2.909322 0.000000 5 Ag 5.384496 2.680000 4.745420 2.743780 0.000000 6 Ag 4.805586 2.800000 5.578228 4.731930 2.674873 7 Ag 2.857239 2.805304 4.912103 5.628970 4.691349 8 N 2.256491 4.957957 4.261885 6.852118 7.637071 9 C 3.174503 5.791607 5.538488 7.964948 8.439542 10 C 4.517445 7.171835 6.661113 9.249372 9.829168 11 C 5.065911 7.762986 6.750557 9.520899 10.439421 12 C 4.515131 7.134683 5.706523 8.563250 9.776248 13 C 3.170905 5.746036 4.359358 7.186965 8.378645 14 H 6.152741 8.850790 7.771428 10.569741 11.527383 15 H 3.150277 5.513441 5.792160 7.948597 8.069500 16 H 5.325965 7.897492 7.647726 10.127190 10.511770 17 H 5.316554 7.828858 6.075670 8.971140 10.413818 18 H 3.159669 5.443957 3.602834 6.494672 7.971340 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.805267 0.000000 8 N 6.889555 4.470645 0.000000 9 C 7.283466 4.613114 1.377202 0.000000 10 C 8.699468 5.987822 2.411931 1.451243 0.000000 11 C 9.595104 6.992902 2.810619 2.447014 1.363780 12 C 9.272590 6.885070 2.419054 2.789122 2.381956 13 C 7.967424 5.719225 1.361727 2.367147 2.739596 14 H 10.656266 8.022663 3.896610 3.432204 2.140974 15 H 6.636175 3.871529 2.087637 1.077841 2.205746 16 H 9.138529 6.364521 3.391189 2.163037 1.132385 17 H 10.118339 7.839331 3.386190 3.872605 3.378605 18 H 7.905534 5.948576 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 -2.010781 0.063011 0.028225 2 47 0 0.687184 -0.001977 -0.148017 3 47 0 -0.768066 -2.391701 -0.067569 4 47 0 2.118177 -2.433221 0.295792 5 47 0 3.360712 -0.066377 -0.322662 6 47 0 2.239007 2.296789 0.236061 7 47 0 -0.545318 2.515183 -0.027302 8 7 0 -4.267127 0.039178 0.037600 9 6 0 -4.963249 1.212210 0.227591 10 6 0 -6.384468 1.189703 -0.065212 11 6 0 -7.075430 0.013949 -0.073631 12 6 0 -6.347045 -1.191958 -0.062730 13 6 0 -4.943821 -1.140313 -0.034411 14 1 0 -8.162868 -0.001963 -0.033645 15 1 0 -4.393864 2.121259 0.121897 16 1 0 -6.898310 2.175640 0.149704 17 1 0 -6.838983 -2.157705 -0.122218 18 1 0 -4.354962 -2.053211 -0.071404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1942677 0.0929387 0.0633418 Leave Link 202 at Wed Jul 16 10:12:38 2008, MaxMem= 1009254400 cpu: 4.2 (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 1862.4396080478 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 10:12:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4372 LenP2D= 18459. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1146 NPtTot= 218408 NUsed= 226503 NTot= 226535 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:13:07 2008, MaxMem= 1009254400 cpu: 26.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:13:17 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= 10024.3739674190 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 10:13:38 2008, MaxMem= 1009254400 cpu: 38.2 (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. 226502 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119158. IEnd= 434780 IEndB= 434780 NGot=1009254400 MDV= 278350491 LenX= 278350491 Symmetry 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= -1267.41941765302 DIIS: error= 1.38D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.41941765302 IErMin= 1 ErrMin= 1.38D-01 ErrMax= 1.38D-01 EMaxC= 1.00D-01 BMatC= 8.99D+00 BMatP= 8.99D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.179 Goal= None Shift= 0.000 Gap= 0.413 Goal= None Shift= 0.000 GapD= -0.179 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.11D-02 MaxDP=5.78D-01 OVMax= 9.14D-01 Cycle 2 Pass 1 IDiag 1: E= -1267.63551400740 Delta-E= -0.216096354379 Rises=F Damp=T DIIS: error= 1.19D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.63551400740 IErMin= 2 ErrMin= 1.19D-01 ErrMax= 1.19D-01 EMaxC= 1.00D-01 BMatC= 5.90D+00 BMatP= 8.99D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.273D+01 0.373D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.147 Goal= None Shift= 0.000 Gap= -0.009 Goal= None Shift= 0.000 RMSDP=1.65D-02 MaxDP=5.76D-01 DE=-2.16D-01 OVMax= 8.61D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.17810052610 Delta-E= -0.542586518707 Rises=F Damp=F DIIS: error= 4.82D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.17810052610 IErMin= 3 ErrMin= 4.82D-02 ErrMax= 4.82D-02 EMaxC= 1.00D-01 BMatC= 2.74D+00 BMatP= 5.90D+00 IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.205D+00 0.143D+00 0.651D+00 Coeff-En: 0.264D+00 0.573D-02 0.730D+00 Coeff: 0.234D+00 0.770D-01 0.689D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.09D-03 MaxDP=1.47D-01 DE=-5.43D-01 OVMax= 3.54D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.57907924354 Delta-E= -0.400978717440 Rises=F Damp=F DIIS: error= 2.60D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.57907924354 IErMin= 4 ErrMin= 2.60D-02 ErrMax= 2.60D-02 EMaxC= 1.00D-01 BMatC= 8.34D-01 BMatP= 2.74D+00 IDIUse=3 WtCom= 7.40D-01 WtEn= 2.60D-01 Coeff-Com: 0.532D+00-0.593D+00 0.433D+00 0.628D+00 Coeff-En: 0.000D+00 0.000D+00 0.294D+00 0.706D+00 Coeff: 0.393D+00-0.439D+00 0.397D+00 0.648D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.87D-03 MaxDP=7.76D-02 DE=-4.01D-01 OVMax= 2.14D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.81367223723 Delta-E= -0.234592993690 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.81367223723 IErMin= 5 ErrMin= 1.56D-02 ErrMax= 1.56D-02 EMaxC= 1.00D-01 BMatC= 8.49D-02 BMatP= 8.34D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.273D+00-0.315D+00 0.226D+00 0.403D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.382D-02 0.996D+00 Coeff: 0.231D+00-0.266D+00 0.191D+00 0.341D+00 0.504D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=4.00D-02 DE=-2.35D-01 OVMax= 7.75D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.83296117045 Delta-E= -0.019288933220 Rises=F Damp=F DIIS: error= 7.23D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83296117045 IErMin= 6 ErrMin= 7.23D-03 ErrMax= 7.23D-03 EMaxC= 1.00D-01 BMatC= 2.36D-02 BMatP= 8.49D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.23D-02 Coeff-Com: 0.111D+00-0.127D+00 0.168D-01 0.286D-01 0.328D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.241D+00 0.759D+00 Coeff: 0.103D+00-0.118D+00 0.156D-01 0.265D-01 0.321D+00 0.651D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=2.20D-02 DE=-1.93D-02 OVMax= 3.31D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.83996041079 Delta-E= -0.006999240332 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83996041079 IErMin= 7 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.36D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.552D-01-0.622D-01-0.100D-01-0.222D-01 0.167D+00 0.420D+00 Coeff-Com: 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.544D-01-0.613D-01-0.988D-02-0.218D-01 0.165D+00 0.414D+00 Coeff: 0.460D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=8.54D-03 DE=-7.00D-03 OVMax= 6.54D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.84056808315 Delta-E= -0.000607672368 Rises=F Damp=F DIIS: error= 6.47D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84056808315 IErMin= 8 ErrMin= 6.47D-04 ErrMax= 6.47D-04 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 Coeff-Com: 0.271D-01-0.305D-01-0.474D-02-0.155D-01 0.114D-01 0.556D-01 Coeff-Com: 0.209D+00 0.747D+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: 0.270D-01-0.303D-01-0.471D-02-0.154D-01 0.113D-01 0.552D-01 Coeff: 0.208D+00 0.749D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=1.95D-03 DE=-6.08D-04 OVMax= 2.33D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.84063834911 Delta-E= -0.000070265961 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84063834911 IErMin= 9 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.141D-01-0.159D-01 0.118D-03-0.524D-02-0.237D-01-0.495D-01 Coeff-Com: 0.227D-01 0.343D+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 0.100D+01 Coeff: 0.140D-01-0.159D-01 0.118D-03-0.522D-02-0.237D-01-0.494D-01 Coeff: 0.226D-01 0.342D+00 0.715D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=9.67D-04 DE=-7.03D-05 OVMax= 4.06D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.84067430765 Delta-E= -0.000035958536 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84067430765 IErMin=10 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.596D-02-0.677D-02 0.703D-03-0.164D-02-0.174D-01-0.405D-01 Coeff-Com: -0.242D-01 0.473D-01 0.318D+00 0.719D+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: 0.595D-02-0.676D-02 0.702D-03-0.164D-02-0.174D-01-0.404D-01 Coeff: -0.242D-01 0.473D-01 0.317D+00 0.719D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=7.58D-04 DE=-3.60D-05 OVMax= 2.07D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.84068147623 Delta-E= -0.000007168578 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84068147623 IErMin=11 ErrMin= 6.17D-05 ErrMax= 6.17D-05 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.229D-02 0.563D-03 0.313D-04-0.547D-02-0.132D-01 Coeff-Com: -0.214D-01-0.621D-01 0.334D-04 0.410D+00 0.692D+00 Coeff: 0.202D-02-0.229D-02 0.563D-03 0.313D-04-0.547D-02-0.132D-01 Coeff: -0.214D-01-0.621D-01 0.334D-04 0.410D+00 0.692D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.17D-04 DE=-7.17D-06 OVMax= 1.12D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.84068311361 Delta-E= -0.000001637383 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84068311361 IErMin=12 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 3.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.752D-03 0.225D-03 0.196D-03-0.473D-03-0.133D-02 Coeff-Com: -0.782D-02-0.440D-01-0.558D-01 0.986D-01 0.392D+00 0.618D+00 Coeff: 0.667D-03-0.752D-03 0.225D-03 0.196D-03-0.473D-03-0.133D-02 Coeff: -0.782D-02-0.440D-01-0.558D-01 0.986D-01 0.392D+00 0.618D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=2.27D-04 DE=-1.64D-06 OVMax= 6.13D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.84068342350 Delta-E= -0.000000309890 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84068342350 IErMin=13 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.140D-03 0.162D-04 0.718D-04 0.614D-03 0.141D-02 Coeff-Com: -0.171D-03-0.136D-01-0.342D-01-0.301D-01 0.988D-01 0.397D+00 Coeff-Com: 0.580D+00 Coeff: 0.125D-03-0.140D-03 0.162D-04 0.718D-04 0.614D-03 0.141D-02 Coeff: -0.171D-03-0.136D-01-0.342D-01-0.301D-01 0.988D-01 0.397D+00 Coeff: 0.580D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.09D-04 DE=-3.10D-07 OVMax= 3.61D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.84068349828 Delta-E= -0.000000074779 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84068349828 IErMin=14 ErrMin= 8.00D-06 ErrMax= 8.00D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-04 0.521D-04-0.454D-04-0.261D-04 0.282D-03 0.710D-03 Coeff-Com: 0.251D-02 0.101D-01 0.803D-02-0.415D-01-0.864D-01-0.616D-01 Coeff-Com: 0.185D+00 0.983D+00 Coeff: -0.464D-04 0.521D-04-0.454D-04-0.261D-04 0.282D-03 0.710D-03 Coeff: 0.251D-02 0.101D-01 0.803D-02-0.415D-01-0.864D-01-0.616D-01 Coeff: 0.185D+00 0.983D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=7.21D-05 DE=-7.48D-08 OVMax= 3.15D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.84068352131 Delta-E= -0.000000023026 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.84068352131 IErMin=15 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04 0.710D-04-0.269D-04-0.247D-04 0.556D-04 0.146D-03 Coeff-Com: 0.127D-02 0.798D-02 0.114D-01-0.143D-01-0.683D-01-0.115D+00 Coeff-Com: -0.109D-01 0.510D+00 0.678D+00 Coeff: -0.631D-04 0.710D-04-0.269D-04-0.247D-04 0.556D-04 0.146D-03 Coeff: 0.127D-02 0.798D-02 0.114D-01-0.143D-01-0.683D-01-0.115D+00 Coeff: -0.109D-01 0.510D+00 0.678D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=4.43D-05 DE=-2.30D-08 OVMax= 1.81D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.84068352811 Delta-E= -0.000000006801 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.84068352811 IErMin=16 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.651D-04 0.773D-06-0.421D-05-0.930D-04-0.221D-03 Coeff-Com: -0.537D-03-0.216D-03 0.269D-02 0.136D-01 0.187D-02-0.418D-01 Coeff-Com: -0.981D-01-0.211D+00 0.465D+00 0.869D+00 Coeff: -0.575D-04 0.651D-04 0.773D-06-0.421D-05-0.930D-04-0.221D-03 Coeff: -0.537D-03-0.216D-03 0.269D-02 0.136D-01 0.187D-02-0.418D-01 Coeff: -0.981D-01-0.211D+00 0.465D+00 0.869D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=3.30D-05 DE=-6.80D-09 OVMax= 1.54D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.84068353246 Delta-E= -0.000000004355 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.84068353246 IErMin=17 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-04 0.321D-04 0.548D-05 0.100D-04-0.230D-04-0.630D-04 Coeff-Com: -0.499D-03-0.250D-02-0.232D-02 0.813D-02 0.202D-01 0.207D-01 Coeff-Com: -0.288D-01-0.214D+00-0.224D-01 0.274D+00 0.948D+00 Coeff: -0.281D-04 0.321D-04 0.548D-05 0.100D-04-0.230D-04-0.630D-04 Coeff: -0.499D-03-0.250D-02-0.232D-02 0.813D-02 0.202D-01 0.207D-01 Coeff: -0.288D-01-0.214D+00-0.224D-01 0.274D+00 0.948D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.94D-05 DE=-4.35D-09 OVMax= 8.06D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.84068353345 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.84068353345 IErMin=18 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.147D-04 0.123D-05 0.946D-05 0.294D-04 0.515D-04 Coeff-Com: -0.870D-04-0.126D-02-0.195D-02-0.271D-04 0.926D-02 0.218D-01 Coeff-Com: 0.137D-01-0.423D-01-0.158D+00-0.137D+00 0.573D+00 0.723D+00 Coeff: -0.129D-04 0.147D-04 0.123D-05 0.946D-05 0.294D-04 0.515D-04 Coeff: -0.870D-04-0.126D-02-0.195D-02-0.271D-04 0.926D-02 0.218D-01 Coeff: 0.137D-01-0.423D-01-0.158D+00-0.137D+00 0.573D+00 0.723D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.04D-05 DE=-9.91D-10 OVMax= 3.66D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.84068353369 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.84068353369 IErMin=19 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-05 0.574D-05-0.131D-05 0.284D-05 0.230D-04 0.495D-04 Coeff-Com: 0.874D-04 0.113D-03-0.412D-03-0.196D-02-0.123D-02 0.395D-02 Coeff-Com: 0.126D-01 0.316D-01-0.532D-01-0.115D+00-0.169D-01 0.265D+00 Coeff-Com: 0.876D+00 Coeff: -0.499D-05 0.574D-05-0.131D-05 0.284D-05 0.230D-04 0.495D-04 Coeff: 0.874D-04 0.113D-03-0.412D-03-0.196D-02-0.123D-02 0.395D-02 Coeff: 0.126D-01 0.316D-01-0.532D-01-0.115D+00-0.169D-01 0.265D+00 Coeff: 0.876D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=4.45D-06 DE=-2.37D-10 OVMax= 1.17D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.84068353373 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.84068353373 IErMin=20 ErrMin= 8.27D-08 ErrMax= 8.27D-08 EMaxC= 1.00D-01 BMatC= 7.77D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.233D-05-0.107D-05-0.172D-07 0.651D-05 0.190D-04 Coeff-Com: 0.567D-04 0.249D-03 0.194D-03-0.834D-03-0.240D-02-0.206D-02 Coeff-Com: 0.344D-02 0.197D-01 0.406D-02-0.208D-01-0.105D+00-0.132D-01 Coeff-Com: 0.383D+00 0.734D+00 Coeff: -0.205D-05 0.233D-05-0.107D-05-0.172D-07 0.651D-05 0.190D-04 Coeff: 0.567D-04 0.249D-03 0.194D-03-0.834D-03-0.240D-02-0.206D-02 Coeff: 0.344D-02 0.197D-01 0.406D-02-0.208D-01-0.105D+00-0.132D-01 Coeff: 0.383D+00 0.734D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.08D-06 DE=-3.68D-11 OVMax= 1.78D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.84068353372 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.84068353373 IErMin=20 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 7.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-07-0.148D-06-0.254D-06-0.105D-05 0.948D-06 0.153D-04 Coeff-Com: 0.119D-03 0.163D-03-0.692D-04-0.967D-03-0.173D-02-0.209D-03 Coeff-Com: 0.577D-02 0.109D-01 0.758D-02-0.595D-01-0.560D-01 0.669D-01 Coeff-Com: 0.428D+00 0.599D+00 Coeff: -0.291D-07-0.148D-06-0.254D-06-0.105D-05 0.948D-06 0.153D-04 Coeff: 0.119D-03 0.163D-03-0.692D-04-0.967D-03-0.173D-02-0.209D-03 Coeff: 0.577D-02 0.109D-01 0.758D-02-0.595D-01-0.560D-01 0.669D-01 Coeff: 0.428D+00 0.599D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=4.20D-07 DE= 1.00D-11 OVMax= 1.32D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.84068353371 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.84068353373 IErMin=20 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-07-0.186D-06-0.653D-06-0.163D-05-0.532D-05-0.203D-05 Coeff-Com: 0.281D-04 0.118D-03 0.125D-04-0.386D-03-0.950D-03-0.222D-02 Coeff-Com: 0.474D-02 0.989D-02-0.354D-02-0.227D-01-0.535D-01 0.119D-01 Coeff-Com: 0.250D+00 0.807D+00 Coeff: 0.855D-07-0.186D-06-0.653D-06-0.163D-05-0.532D-05-0.203D-05 Coeff: 0.281D-04 0.118D-03 0.125D-04-0.386D-03-0.950D-03-0.222D-02 Coeff: 0.474D-02 0.989D-02-0.354D-02-0.227D-01-0.535D-01 0.119D-01 Coeff: 0.250D+00 0.807D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.94D-07 DE= 1.36D-12 OVMax= 1.31D-06 SCF Done: E(UB+HF-LYP) = -1268.84068353 A.U. after 22 cycles Convg = 0.6025D-08 -V/T = 3.0317 S**2 = 0.7572 KE= 6.245348986246D+02 PE=-6.494188427569D+03 EE= 2.738373237363D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Leave Link 502 at Wed Jul 16 10:19:15 2008, MaxMem= 1009254400 cpu: 1293.0 (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 -- -14.39495 -10.27656 -10.27107 -10.25273 -10.24863 Alpha occ. eigenvalues -- -10.24603 -3.60710 -3.59543 -3.59281 -3.59100 Alpha occ. eigenvalues -- -3.58796 -3.58732 -3.58667 -2.24845 -2.24663 Alpha occ. eigenvalues -- -2.24127 -2.23489 -2.23435 -2.23391 -2.23265 Alpha occ. eigenvalues -- -2.23232 -2.23021 -2.22961 -2.22876 -2.22750 Alpha occ. eigenvalues -- -2.22702 -2.22691 -2.22658 -2.22618 -2.22586 Alpha occ. eigenvalues -- -2.22472 -2.22406 -2.22336 -2.22298 -0.98966 Alpha occ. eigenvalues -- -0.85062 -0.80354 -0.67717 -0.66311 -0.56980 Alpha occ. eigenvalues -- -0.52244 -0.50715 -0.46743 -0.45816 -0.43813 Alpha occ. eigenvalues -- -0.40751 -0.38082 -0.37602 -0.36605 -0.35758 Alpha occ. eigenvalues -- -0.35154 -0.35070 -0.34945 -0.34639 -0.34268 Alpha occ. eigenvalues -- -0.33973 -0.33930 -0.33284 -0.33225 -0.32910 Alpha occ. eigenvalues -- -0.32834 -0.32667 -0.32491 -0.32335 -0.31736 Alpha occ. eigenvalues -- -0.31044 -0.30973 -0.30779 -0.30667 -0.30655 Alpha occ. eigenvalues -- -0.30518 -0.30326 -0.30277 -0.30262 -0.30108 Alpha occ. eigenvalues -- -0.30016 -0.29957 -0.29907 -0.29851 -0.29741 Alpha occ. eigenvalues -- -0.28905 -0.28853 -0.28755 -0.27014 -0.26081 Alpha occ. eigenvalues -- -0.20090 -0.19427 -0.12615 Alpha virt. eigenvalues -- -0.08817 -0.08034 -0.06412 -0.06211 -0.04888 Alpha virt. eigenvalues -- -0.02562 -0.01619 -0.01426 -0.00431 -0.00343 Alpha virt. eigenvalues -- 0.00825 0.03058 0.03492 0.03725 0.04063 Alpha virt. eigenvalues -- 0.04380 0.04775 0.05342 0.05575 0.05888 Alpha virt. eigenvalues -- 0.06176 0.06276 0.07587 0.08337 0.08513 Alpha virt. eigenvalues -- 0.08754 0.09092 0.09641 0.10105 0.10243 Alpha virt. eigenvalues -- 0.10364 0.10691 0.11406 0.11895 0.12781 Alpha virt. eigenvalues -- 0.13769 0.13925 0.13999 0.14336 0.14482 Alpha virt. eigenvalues -- 0.16174 0.17287 0.17782 0.19211 0.20107 Alpha virt. eigenvalues -- 0.21149 0.21927 0.22585 0.23245 0.24766 Alpha virt. eigenvalues -- 0.25257 0.26787 0.27533 0.28572 0.28954 Alpha virt. eigenvalues -- 0.30164 0.30687 0.32305 0.34243 0.35427 Alpha virt. eigenvalues -- 0.36503 0.37539 0.37864 0.38716 0.39974 Alpha virt. eigenvalues -- 0.40389 0.41722 0.43234 0.45184 0.47269 Alpha virt. eigenvalues -- 0.49603 0.50294 0.51056 0.51612 0.54399 Alpha virt. eigenvalues -- 0.54905 0.55421 0.57808 0.58954 0.60416 Alpha virt. eigenvalues -- 0.61727 0.62040 0.62725 0.63719 0.65045 Alpha virt. eigenvalues -- 0.65810 0.69471 0.69905 0.70804 0.71857 Alpha virt. eigenvalues -- 0.72480 0.75130 0.75718 0.77915 0.78531 Alpha virt. eigenvalues -- 0.79900 0.80907 0.81863 0.83126 0.83568 Alpha virt. eigenvalues -- 0.84031 0.85039 0.86131 0.87254 0.89000 Alpha virt. eigenvalues -- 0.91713 0.93107 0.96695 0.97847 0.99965 Alpha virt. eigenvalues -- 1.02084 1.05411 1.08117 1.08842 1.10062 Alpha virt. eigenvalues -- 1.11229 1.12643 1.15085 1.17372 1.18357 Alpha virt. eigenvalues -- 1.23854 1.29913 1.42989 1.56930 1.66612 Alpha virt. eigenvalues -- 1.68289 1.99424 2.17427 2.20106 3.35174 Beta occ. eigenvalues -- -14.39497 -10.27648 -10.27096 -10.25272 -10.24862 Beta occ. eigenvalues -- -10.24602 -3.60594 -3.59552 -3.59286 -3.59070 Beta occ. eigenvalues -- -3.58766 -3.58701 -3.58625 -2.24689 -2.24502 Beta occ. eigenvalues -- -2.24086 -2.23493 -2.23440 -2.23384 -2.23265 Beta occ. eigenvalues -- -2.23244 -2.23012 -2.22950 -2.22878 -2.22736 Beta occ. eigenvalues -- -2.22679 -2.22676 -2.22643 -2.22597 -2.22569 Beta occ. eigenvalues -- -2.22453 -2.22385 -2.22312 -2.22265 -0.98963 Beta occ. eigenvalues -- -0.85060 -0.80342 -0.67708 -0.66301 -0.56966 Beta occ. eigenvalues -- -0.52237 -0.50706 -0.46727 -0.45814 -0.43810 Beta occ. eigenvalues -- -0.40745 -0.38074 -0.37429 -0.36551 -0.35739 Beta occ. eigenvalues -- -0.35094 -0.35017 -0.34786 -0.34583 -0.34136 Beta occ. eigenvalues -- -0.33955 -0.33820 -0.33191 -0.33141 -0.32808 Beta occ. eigenvalues -- -0.32711 -0.32584 -0.32418 -0.32234 -0.31657 Beta occ. eigenvalues -- -0.30964 -0.30894 -0.30726 -0.30590 -0.30560 Beta occ. eigenvalues -- -0.30445 -0.30279 -0.30233 -0.30166 -0.30043 Beta occ. eigenvalues -- -0.29954 -0.29897 -0.29829 -0.29786 -0.29661 Beta occ. eigenvalues -- -0.28819 -0.28764 -0.28571 -0.26844 -0.25924 Beta occ. eigenvalues -- -0.19391 -0.18668 Beta virt. eigenvalues -- -0.08997 -0.08551 -0.08021 -0.06406 -0.05740 Beta virt. eigenvalues -- -0.04691 -0.01867 -0.01199 -0.00795 -0.00235 Beta virt. eigenvalues -- -0.00092 0.00922 0.03337 0.03549 0.04023 Beta virt. eigenvalues -- 0.04113 0.04374 0.04760 0.05554 0.05702 Beta virt. eigenvalues -- 0.06107 0.06245 0.06459 0.07610 0.08361 Beta virt. eigenvalues -- 0.08632 0.08787 0.09189 0.09629 0.10171 Beta virt. eigenvalues -- 0.10286 0.10497 0.10785 0.11453 0.11894 Beta virt. eigenvalues -- 0.13037 0.13978 0.14007 0.14275 0.14465 Beta virt. eigenvalues -- 0.14625 0.16246 0.17534 0.17798 0.19329 Beta virt. eigenvalues -- 0.20264 0.21330 0.22027 0.22653 0.23364 Beta virt. eigenvalues -- 0.24972 0.25665 0.26861 0.27615 0.28602 Beta virt. eigenvalues -- 0.29239 0.30375 0.30788 0.32462 0.34270 Beta virt. eigenvalues -- 0.35427 0.36533 0.37539 0.37864 0.38732 Beta virt. eigenvalues -- 0.39973 0.40392 0.41732 0.43230 0.45272 Beta virt. eigenvalues -- 0.47299 0.49688 0.50503 0.51117 0.51950 Beta virt. eigenvalues -- 0.54701 0.55184 0.55578 0.57966 0.59044 Beta virt. eigenvalues -- 0.60651 0.61905 0.62225 0.62884 0.63817 Beta virt. eigenvalues -- 0.65248 0.65944 0.69539 0.70171 0.71004 Beta virt. eigenvalues -- 0.72129 0.72755 0.75358 0.75887 0.77991 Beta virt. eigenvalues -- 0.78750 0.80064 0.81144 0.82052 0.83298 Beta virt. eigenvalues -- 0.83795 0.84255 0.85209 0.86381 0.87432 Beta virt. eigenvalues -- 0.89052 0.91893 0.93139 0.97081 0.98028 Beta virt. eigenvalues -- 1.00208 1.02088 1.05423 1.08212 1.09067 Beta virt. eigenvalues -- 1.10128 1.11321 1.12674 1.15212 1.17396 Beta virt. eigenvalues -- 1.18354 1.23942 1.29908 1.43003 1.57064 Beta virt. eigenvalues -- 1.66659 1.68480 1.99516 2.17543 2.20170 Beta virt. eigenvalues -- 3.35193 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28755 -0.27014 -0.26081 -0.20090 -0.19427 1 1 Ag 1S 0.00110 0.00373 -0.00233 0.00005 -0.00337 2 2S -0.01596 -0.22711 0.03713 0.03086 -0.25944 3 3S 0.03030 -0.00512 0.01504 -0.01249 0.03104 4 4PX -0.01565 -0.01248 -0.05517 -0.00843 0.06035 5 4PY -0.01317 0.00056 0.00117 0.04810 0.00236 6 4PZ 0.00096 0.00001 0.00140 0.00086 -0.00322 7 5PX 0.01316 0.00869 0.03346 0.00811 -0.05430 8 5PY 0.02105 -0.00430 -0.00179 -0.08888 -0.00741 9 5PZ -0.00254 -0.00024 -0.00020 -0.00147 0.00289 10 6PX 0.01317 0.01463 0.02243 -0.00404 0.01091 11 6PY 0.00152 0.00137 0.00463 -0.01689 -0.00617 12 6PZ 0.00027 -0.00632 0.01139 0.00129 -0.00324 13 7D 0 -0.02045 -0.23810 -0.04192 0.00064 -0.01256 14 7D+1 -0.00393 -0.03157 -0.00893 0.00061 -0.00787 15 7D-1 0.02155 -0.00286 -0.00278 -0.00447 0.00227 16 7D+2 0.08578 0.45880 0.29087 0.02883 -0.12114 17 7D-2 -0.07353 0.01806 0.00656 0.13247 0.01027 18 8D 0 -0.00891 -0.06732 -0.01333 -0.00057 0.00596 19 8D+1 -0.00116 -0.00859 -0.00115 0.00012 -0.00175 20 8D-1 0.00574 -0.00066 -0.00066 -0.00171 0.00040 21 8D+2 0.02674 0.13031 0.08621 0.01042 -0.04514 22 8D-2 -0.02111 0.00588 0.00231 0.03964 0.00388 23 2 Ag 1S 0.00032 0.00459 -0.00415 0.00028 -0.00086 24 2S -0.00069 -0.13050 0.29619 0.01391 -0.05991 25 3S 0.00817 0.10469 -0.07712 0.00266 -0.01542 26 4PX 0.00617 0.00572 0.00009 0.01361 -0.09711 27 4PY -0.00035 -0.00146 -0.00307 0.08175 0.01093 28 4PZ -0.00319 0.00079 -0.00349 -0.00024 0.00196 29 5PX -0.01553 -0.01658 -0.02222 -0.01796 0.14767 30 5PY -0.00273 0.00259 0.00440 -0.12785 -0.01852 31 5PZ 0.00631 0.00095 0.00109 0.00032 -0.00174 32 6PX 0.03155 0.09255 0.00181 -0.01095 0.00142 33 6PY -0.00198 -0.00712 0.00236 0.01472 0.01372 34 6PZ -0.00656 0.00592 -0.01732 -0.00034 -0.00050 35 7D 0 0.00394 -0.03548 0.16557 0.00259 -0.01381 36 7D+1 -0.06030 0.02945 0.02181 0.00117 -0.01333 37 7D-1 -0.04649 0.00136 -0.00215 0.03040 0.00525 38 7D+2 0.13001 -0.24256 -0.15672 -0.00759 -0.00425 39 7D-2 -0.36157 0.04551 0.01337 -0.00136 -0.00056 40 8D 0 0.00039 -0.01134 0.03899 0.00014 -0.00100 41 8D+1 -0.01627 0.00725 0.00459 0.00045 -0.00393 42 8D-1 -0.01232 0.00034 -0.00044 0.00890 0.00140 43 8D+2 0.03565 -0.06081 -0.03575 -0.00218 -0.00435 44 8D-2 -0.09354 0.01175 0.00363 -0.00048 -0.00005 45 3 Ag 1S 0.00032 0.00124 -0.00321 0.00472 -0.00243 46 2S -0.03387 -0.12860 0.13485 0.32556 -0.18338 47 3S -0.02864 -0.06103 0.01998 0.07231 -0.06043 48 4PX -0.00026 -0.01167 -0.02625 -0.02002 -0.02100 49 4PY 0.01085 0.01874 -0.01531 -0.00820 0.02800 50 4PZ -0.00045 0.00120 -0.00068 -0.00171 -0.00061 51 5PX 0.00022 0.02768 0.03274 0.01510 0.05950 52 5PY -0.02425 -0.02557 0.01259 -0.01571 -0.03395 53 5PZ 0.00069 -0.00156 0.00048 0.00150 0.00246 54 6PX -0.01163 -0.03070 -0.01294 -0.01283 0.03404 55 6PY -0.00465 0.00675 0.00382 -0.00973 -0.01235 56 6PZ 0.00089 0.00121 -0.00769 -0.00418 0.00195 57 7D 0 -0.08398 -0.11386 0.08389 0.05026 -0.02100 58 7D+1 -0.00847 -0.00381 -0.01596 -0.00883 -0.00425 59 7D-1 -0.04655 0.01786 0.00680 0.00576 -0.00032 60 7D+2 -0.12178 -0.00714 0.00985 -0.05608 -0.11039 61 7D-2 0.12780 -0.21389 -0.17016 -0.01079 -0.02138 62 8D 0 -0.02163 -0.03243 0.02473 0.00910 -0.00393 63 8D+1 -0.00271 -0.00090 -0.00468 -0.00261 -0.00145 64 8D-1 -0.01239 0.00490 0.00205 0.00127 0.00000 65 8D+2 -0.03332 -0.00335 0.00221 -0.01803 -0.03364 66 8D-2 0.03468 -0.05931 -0.05035 -0.00329 -0.00702 67 4 Ag 1S 0.00006 0.00205 -0.00261 0.00450 0.00361 68 2S 0.02369 -0.08272 0.18150 0.27755 0.19972 69 3S 0.03308 -0.03055 0.08370 0.07545 0.05624 70 4PX -0.00812 0.00119 0.01478 0.02610 -0.02971 71 4PY -0.00968 0.01555 -0.02177 -0.00181 -0.02705 72 4PZ 0.00503 -0.00251 0.00482 0.00550 0.00570 73 5PX 0.01612 -0.00630 -0.02162 -0.03610 0.07157 74 5PY 0.02339 -0.01784 0.02826 -0.02033 0.02999 75 5PZ -0.01226 0.00078 -0.00442 -0.00350 -0.00479 76 6PX -0.00553 -0.02210 -0.00700 -0.00826 0.01824 77 6PY 0.00675 -0.02666 0.00886 -0.01376 0.00960 78 6PZ -0.00172 -0.00840 0.00966 0.00470 0.00289 79 7D 0 0.03743 -0.06380 0.12080 0.03936 0.01851 80 7D+1 0.10545 -0.02614 -0.02640 -0.01702 0.01857 81 7D-1 0.14283 -0.03874 0.03079 0.00968 0.02925 82 7D+2 0.11497 -0.04123 0.02174 -0.07979 0.09056 83 7D-2 -0.00823 0.01740 0.03855 0.02108 -0.06473 84 8D 0 0.00885 -0.01942 0.03334 0.00752 0.00378 85 8D+1 0.02882 -0.00637 -0.00744 -0.00562 0.00606 86 8D-1 0.03798 -0.01198 0.00972 0.00026 0.00816 87 8D+2 0.03183 -0.01264 0.00613 -0.02535 0.02717 88 8D-2 -0.00301 0.00410 0.01158 0.00789 -0.01968 89 5 Ag 1S -0.00071 0.00290 -0.00395 -0.00013 0.00529 90 2S -0.02635 -0.11218 0.18403 -0.03243 0.35864 91 3S -0.08460 -0.03758 0.01766 0.00020 0.03143 92 4PX 0.00458 -0.02237 0.02276 -0.00080 0.01561 93 4PY 0.01532 -0.00040 -0.00287 0.04989 0.00343 94 4PZ 0.00219 0.00276 -0.00489 0.00037 -0.00737 95 5PX -0.00400 0.03096 -0.02026 -0.00215 -0.00090 96 5PY -0.02708 0.00047 0.00427 -0.08438 -0.00532 97 5PZ -0.00707 -0.00156 0.00058 0.00084 0.00299 98 6PX 0.01692 0.01994 0.00184 -0.00282 0.02049 99 6PY -0.01021 0.00036 0.00096 -0.02526 -0.00530 100 6PZ -0.00013 0.01712 -0.01040 0.00072 -0.01140 101 7D 0 -0.09495 -0.09930 0.09001 -0.00510 0.04285 102 7D+1 -0.01962 -0.01996 0.02379 0.00007 0.00979 103 7D-1 0.15182 -0.00371 -0.00194 0.03811 0.00371 104 7D+2 -0.32589 0.14028 0.04783 -0.00796 0.03391 105 7D-2 -0.06361 0.00399 0.01246 -0.13423 -0.01563 106 8D 0 -0.02429 -0.02577 0.02597 -0.00090 0.00286 107 8D+1 -0.00488 -0.00535 0.00770 0.00017 0.00040 108 8D-1 0.04065 -0.00110 -0.00057 0.01288 0.00168 109 8D+2 -0.08942 0.03820 0.01117 -0.00334 0.01363 110 8D-2 -0.01887 0.00155 0.00350 -0.04215 -0.00598 111 6 Ag 1S 0.00178 0.00224 -0.00312 -0.00455 0.00232 112 2S 0.02181 -0.08231 0.19983 -0.30582 0.13927 113 3S 0.09338 -0.02410 0.06836 -0.06216 0.02381 114 4PX -0.00683 0.00178 0.01826 -0.02132 -0.03690 115 4PY -0.00619 -0.01490 0.02180 -0.00367 0.03116 116 4PZ -0.00017 -0.00214 0.00448 -0.00572 0.00480 117 5PX 0.00691 -0.00839 -0.02464 0.02067 0.07979 118 5PY 0.00511 0.01541 -0.02586 -0.01585 -0.04093 119 5PZ -0.00219 0.00018 -0.00327 0.00385 -0.00459 120 6PX -0.01329 -0.02276 -0.00346 0.00273 0.02549 121 6PY -0.00415 0.02731 -0.00710 -0.01635 -0.01424 122 6PZ -0.00497 -0.00915 0.01119 -0.00532 0.00234 123 7D 0 0.09373 -0.05318 0.12076 -0.04087 0.01069 124 7D+1 0.04669 -0.02505 -0.02337 0.00953 0.01754 125 7D-1 0.00277 0.02927 -0.02337 0.01270 -0.02624 126 7D+2 -0.16849 -0.03594 0.00514 0.06363 0.11514 127 7D-2 0.46386 -0.04346 -0.04121 -0.00457 0.05520 128 8D 0 0.02445 -0.01667 0.03261 -0.00626 0.00169 129 8D+1 0.01319 -0.00612 -0.00656 0.00312 0.00615 130 8D-1 0.00097 0.00932 -0.00733 0.00056 -0.00795 131 8D+2 -0.04614 -0.01096 0.00147 0.02136 0.03582 132 8D-2 0.12803 -0.01109 -0.01227 -0.00042 0.01774 133 7 Ag 1S -0.00060 0.00107 -0.00347 -0.00389 -0.00360 134 2S -0.01421 -0.11538 0.15220 -0.28286 -0.23809 135 3S -0.05637 -0.06007 0.01880 -0.06580 -0.07332 136 4PX 0.00720 -0.00990 -0.02557 0.02406 -0.01883 137 4PY 0.01172 -0.01569 0.01942 -0.00343 -0.02572 138 4PZ 0.00211 0.00058 -0.00038 0.00124 -0.00029 139 5PX -0.01963 0.02422 0.03143 -0.02862 0.05579 140 5PY -0.01999 0.02169 -0.01771 -0.02233 0.02429 141 5PZ -0.00561 -0.00112 0.00058 -0.00179 0.00103 142 6PX -0.02243 -0.02880 -0.00579 0.00554 0.03502 143 6PY -0.00050 -0.00508 -0.00079 -0.01092 0.00988 144 6PZ -0.00047 0.00224 -0.00652 0.00245 0.00255 145 7D 0 -0.04913 -0.10025 0.10233 -0.04463 -0.02898 146 7D+1 0.07424 -0.00516 -0.01104 0.00648 -0.00065 147 7D-1 0.00359 -0.01240 -0.00837 0.00507 0.00431 148 7D+2 0.32082 0.02487 0.03199 0.07827 -0.09286 149 7D-2 0.19684 0.15364 0.15066 -0.02270 0.04259 150 8D 0 -0.01289 -0.02852 0.02975 -0.00857 -0.00490 151 8D+1 0.02000 -0.00125 -0.00321 0.00191 -0.00053 152 8D-1 0.00070 -0.00323 -0.00249 0.00092 0.00102 153 8D+2 0.08954 0.00512 0.00890 0.02352 -0.02930 154 8D-2 0.05391 0.04271 0.04446 -0.00633 0.01356 155 8 N 1S 0.00876 0.02611 0.02626 0.00357 -0.02232 156 2S -0.01860 -0.05796 -0.05876 -0.00796 0.04960 157 3S -0.03176 -0.08876 -0.08997 -0.01532 0.09617 158 4PX -0.07045 -0.21119 -0.19069 -0.02171 0.12456 159 4PY -0.00050 0.00733 0.00471 0.00547 -0.00047 160 4PZ -0.00606 -0.02178 -0.01397 -0.00269 0.00327 161 5PX -0.04295 -0.11267 -0.12684 -0.01601 0.10341 162 5PY 0.00229 0.00319 0.00072 -0.01628 0.00251 163 5PZ -0.00281 -0.01007 -0.00693 -0.00225 0.00332 164 9 C 1S -0.00116 -0.00971 -0.00663 -0.00452 0.00077 165 2S 0.00327 0.02486 0.01574 0.01092 -0.00135 166 3S -0.00668 0.02890 0.01262 0.03777 0.01908 167 4PX 0.01936 0.07670 0.05500 0.01715 -0.01111 168 4PY -0.01028 -0.02218 -0.02880 0.00123 0.03488 169 4PZ -0.00300 -0.01301 -0.00820 -0.00228 0.00000 170 5PX 0.00264 -0.00470 -0.00233 0.01095 -0.00833 171 5PY -0.00081 0.01256 0.01057 0.01056 0.00755 172 5PZ -0.00057 -0.00542 -0.00323 -0.00370 -0.00131 173 10 C 1S 0.00200 0.00878 0.00716 0.00250 -0.00382 174 2S -0.00504 -0.02087 -0.01652 -0.00569 0.00978 175 3S -0.00672 -0.04762 -0.03949 -0.01588 0.01125 176 4PX -0.02303 -0.08075 -0.06314 -0.01432 0.02516 177 4PY 0.00167 0.00282 0.00391 0.00061 -0.00191 178 4PZ -0.00047 -0.00214 -0.00449 -0.00346 0.00466 179 5PX -0.00675 -0.03069 -0.02953 -0.00710 0.01771 180 5PY 0.00031 -0.00860 -0.00521 0.00185 0.00185 181 5PZ 0.00025 -0.00360 -0.00449 -0.00037 0.00082 182 11 C 1S -0.00028 -0.00152 0.00003 0.00043 -0.00237 183 2S 0.00059 0.00346 -0.00024 -0.00092 0.00546 184 3S -0.00444 -0.01106 -0.01775 -0.00485 0.02913 185 4PX 0.00815 0.02349 0.01323 -0.00049 0.00318 186 4PY -0.00248 -0.00190 -0.00076 0.00552 -0.00053 187 4PZ 0.00514 0.01888 0.01036 0.00206 0.00091 188 5PX 0.00556 0.01388 0.01756 0.00175 -0.01035 189 5PY 0.00089 -0.00053 0.00176 0.00702 -0.00155 190 5PZ 0.00208 0.01045 0.00639 0.00119 0.00080 191 12 C 1S 0.00314 0.00824 0.00678 -0.00124 -0.00391 192 2S -0.00736 -0.02030 -0.01630 0.00269 0.01009 193 3S -0.01658 -0.04373 -0.03603 0.00893 0.01527 194 4PX -0.02937 -0.07831 -0.06106 0.00445 0.02548 195 4PY 0.00013 0.00235 -0.00028 0.00028 0.00134 196 4PZ 0.00377 0.01172 0.00768 0.00311 -0.00165 197 5PX -0.01312 -0.02642 -0.02921 -0.00019 0.01880 198 5PY 0.00424 0.01115 0.01148 0.00362 -0.01106 199 5PZ 0.00202 0.00538 0.00411 0.00199 -0.00222 200 13 C 1S -0.00431 -0.01111 -0.00753 0.00417 0.00129 201 2S 0.01047 0.02852 0.01778 -0.01046 -0.00225 202 3S 0.01769 0.03359 0.01696 -0.04241 0.01634 203 4PX 0.02859 0.07127 0.04952 -0.01348 -0.00882 204 4PY 0.00722 0.01862 0.02798 0.01316 -0.03654 205 4PZ -0.00039 -0.00739 -0.00316 -0.00213 -0.00139 206 5PX -0.00145 -0.00485 -0.00420 -0.01096 -0.00243 207 5PY -0.00947 -0.01524 -0.01790 0.01267 0.00111 208 5PZ -0.00142 -0.00415 -0.00416 -0.00073 0.00119 209 14 H 1S -0.00722 -0.02123 -0.01472 -0.00065 0.00262 210 2S -0.00611 -0.02109 -0.00941 0.00049 -0.00560 211 15 H 1S 0.00765 0.03284 0.02345 0.00678 -0.00786 212 2S 0.01402 0.03090 0.02945 -0.00984 -0.02953 213 16 H 1S 0.00706 0.02042 0.01760 0.00197 -0.00954 214 2S 0.00906 0.03238 0.02658 0.00240 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-0.00131 153 8D+2 0.00418 -0.02128 -0.00365 0.00031 0.00128 154 8D-2 -0.00818 -0.00496 -0.00214 0.00018 -0.01140 155 8 N 1S -0.00114 -0.01436 -0.00063 -0.01025 0.01881 156 2S 0.00318 0.03413 -0.00411 0.02469 -0.04728 157 3S 0.00433 0.06999 0.02905 0.06695 -0.08770 158 4PX 0.00453 0.05672 0.01431 -0.01404 -0.08124 159 4PY -0.00440 -0.00403 0.02883 0.03590 -0.00054 160 4PZ 0.01970 0.05829 -0.40190 -0.16974 0.00919 161 5PX 0.00198 0.04953 0.00651 -0.01665 -0.06480 162 5PY 0.03250 -0.00782 0.05603 0.04279 -0.00501 163 5PZ 0.01593 0.04887 -0.33329 -0.15401 0.00730 164 9 C 1S 0.00984 0.00458 -0.02289 0.00689 0.00869 165 2S -0.02298 -0.00813 0.04682 -0.01075 -0.02206 166 3S -0.10713 -0.02874 0.17573 -0.08688 -0.08803 167 4PX -0.02131 0.00334 -0.04924 -0.03349 -0.01853 168 4PY -0.02345 0.02050 -0.00923 0.03144 -0.05101 169 4PZ -0.02384 -0.06899 0.43362 -0.23426 -0.01305 170 5PX -0.01771 0.00764 -0.07123 -0.00622 -0.03709 171 5PY -0.02786 0.00091 0.06139 0.05964 -0.03285 172 5PZ -0.01140 -0.05239 0.34343 -0.24122 -0.01282 173 10 C 1S -0.00362 -0.00335 0.01010 0.01760 0.00377 174 2S 0.00890 0.00876 -0.02952 -0.03824 -0.00841 175 3S 0.02443 0.01822 -0.04081 -0.12350 -0.04231 176 4PX 0.01870 0.01677 -0.04601 -0.02950 -0.00199 177 4PY -0.00311 0.00023 0.00175 -0.05017 -0.00669 178 4PZ 0.01498 0.01208 -0.03593 0.44174 0.00830 179 5PX 0.02284 0.02629 -0.07462 -0.01958 -0.01719 180 5PY -0.00643 0.01065 -0.06332 -0.07638 -0.01483 181 5PZ 0.00584 0.00492 -0.00134 0.46545 0.00194 182 11 C 1S -0.00067 -0.00173 0.00044 -0.01028 0.00527 183 2S 0.00150 0.00401 -0.00204 0.02978 -0.01182 184 3S 0.00682 0.03049 -0.03520 0.03225 -0.06526 185 4PX 0.00189 0.00424 -0.01320 0.01326 -0.00538 186 4PY -0.01165 0.00229 -0.00842 0.01660 0.00169 187 4PZ 0.01385 0.05635 -0.37706 -0.22586 0.00385 188 5PX -0.00342 -0.01334 0.01712 0.01008 0.00820 189 5PY -0.00483 0.00433 -0.04005 0.00674 0.00460 190 5PZ 0.01495 0.05498 -0.37619 -0.24662 0.00667 191 12 C 1S 0.00324 -0.00251 -0.00026 0.00151 0.00412 192 2S -0.00871 0.00614 0.00114 -0.00184 -0.00884 193 3S -0.01111 0.02044 -0.01372 0.00538 -0.05620 194 4PX -0.01448 0.01590 -0.01547 0.01011 -0.00356 195 4PY -0.00284 0.00086 -0.00759 0.00594 0.00641 196 4PZ -0.02438 -0.05028 0.31871 -0.26520 -0.01633 197 5PX -0.01113 0.02059 0.00112 0.02381 -0.02533 198 5PY -0.00724 -0.00582 -0.03565 -0.02285 0.02155 199 5PZ -0.02442 -0.05278 0.33498 -0.26221 -0.01781 200 13 C 1S -0.00959 0.00248 0.00240 0.00042 0.00744 201 2S 0.02448 -0.00377 -0.00952 0.00114 -0.02042 202 3S 0.09754 -0.02251 0.01184 -0.00569 -0.07396 203 4PX 0.02847 -0.00669 -0.00660 -0.01333 -0.02289 204 4PY -0.03125 -0.00946 -0.01755 -0.03097 0.05538 205 4PZ 0.00425 -0.01424 0.09354 0.46925 0.01401 206 5PX 0.03086 -0.00457 0.01221 0.01306 -0.05638 207 5PY -0.03256 0.00434 0.02909 -0.01561 0.02609 208 5PZ 0.00559 -0.00239 0.03853 0.43834 0.01003 209 14 H 1S 0.00023 0.00255 -0.01081 -0.00583 0.00467 210 2S -0.00237 -0.00646 -0.00498 -0.00688 0.02774 211 15 H 1S -0.00566 0.00282 -0.03831 0.02603 0.00506 212 2S 0.04832 0.00130 -0.09373 0.02433 0.08112 213 16 H 1S 0.00117 -0.00399 -0.00177 0.03186 0.00833 214 2S 0.00879 -0.01047 0.01462 0.06922 0.03242 215 17 H 1S -0.00154 -0.00284 -0.00818 0.00125 0.00865 216 2S -0.01040 -0.00784 -0.02508 -0.00905 0.03755 217 18 H 1S 0.00750 -0.00561 0.00305 0.00341 0.00402 218 2S -0.05011 -0.00065 0.00999 0.00770 0.07862 93 (A)--V EIGENVALUES -- -0.04691 1 1 Ag 1S 0.00762 2 2S 0.14380 3 3S 0.08488 4 4PX -0.01082 5 4PY -0.00029 6 4PZ -0.05039 7 5PX 0.00569 8 5PY 0.00345 9 5PZ 0.12954 10 6PX -0.02664 11 6PY -0.00716 12 6PZ 0.09673 13 7D 0 -0.01925 14 7D+1 -0.05665 15 7D-1 0.00299 16 7D+2 0.02979 17 7D-2 0.00198 18 8D 0 -0.00716 19 8D+1 -0.01562 20 8D-1 0.00097 21 8D+2 0.01324 22 8D-2 0.00055 23 2 Ag 1S -0.00387 24 2S -0.06843 25 3S -0.03064 26 4PX 0.02193 27 4PY -0.00107 28 4PZ -0.08031 29 5PX -0.04097 30 5PY 0.00310 31 5PZ 0.20752 32 6PX 0.00336 33 6PY -0.00207 34 6PZ -0.08049 35 7D 0 0.00023 36 7D+1 -0.00500 37 7D-1 -0.00094 38 7D+2 -0.04357 39 7D-2 0.00100 40 8D 0 0.00157 41 8D+1 -0.00120 42 8D-1 -0.00020 43 8D+2 -0.01207 44 8D-2 0.00005 45 3 Ag 1S -0.00371 46 2S -0.05643 47 3S -0.07977 48 4PX 0.01681 49 4PY -0.02020 50 4PZ -0.05393 51 5PX -0.04257 52 5PY 0.05647 53 5PZ 0.14252 54 6PX -0.02082 55 6PY 0.03930 56 6PZ 0.11531 57 7D 0 0.00307 58 7D+1 -0.02215 59 7D-1 -0.03615 60 7D+2 0.01082 61 7D-2 0.01476 62 8D 0 0.00142 63 8D+1 -0.00501 64 8D-1 -0.01102 65 8D+2 0.00390 66 8D-2 0.00406 67 4 Ag 1S 0.00349 68 2S 0.04792 69 3S 0.11616 70 4PX -0.01702 71 4PY -0.00317 72 4PZ -0.05487 73 5PX 0.03851 74 5PY 0.01592 75 5PZ 0.14118 76 6PX 0.00987 77 6PY -0.00284 78 6PZ 0.08663 79 7D 0 0.01143 80 7D+1 0.02532 81 7D-1 -0.03748 82 7D+2 -0.00111 83 7D-2 0.00253 84 8D 0 0.00237 85 8D+1 0.00560 86 8D-1 -0.01206 87 8D+2 -0.00141 88 8D-2 0.00004 89 5 Ag 1S 0.00110 90 2S -0.00035 91 3S -0.01744 92 4PX -0.02943 93 4PY -0.00201 94 4PZ -0.06074 95 5PX 0.07687 96 5PY 0.00434 97 5PZ 0.15632 98 6PX 0.06129 99 6PY 0.00688 100 6PZ 0.10060 101 7D 0 -0.01950 102 7D+1 0.04198 103 7D-1 -0.00341 104 7D+2 0.02953 105 7D-2 -0.00101 106 8D 0 -0.00489 107 8D+1 0.01166 108 8D-1 -0.00107 109 8D+2 0.00875 110 8D-2 -0.00031 111 6 Ag 1S 0.00406 112 2S 0.05281 113 3S 0.12010 114 4PX -0.02079 115 4PY 0.00415 116 4PZ -0.05803 117 5PX 0.04920 118 5PY -0.01677 119 5PZ 0.15026 120 6PX 0.00463 121 6PY 0.01230 122 6PZ 0.09220 123 7D 0 0.00833 124 7D+1 0.02818 125 7D-1 0.03597 126 7D+2 -0.00233 127 7D-2 -0.00343 128 8D 0 0.00179 129 8D+1 0.00640 130 8D-1 0.01191 131 8D+2 -0.00217 132 8D-2 -0.00001 133 7 Ag 1S -0.00419 134 2S -0.06469 135 3S -0.08062 136 4PX 0.01653 137 4PY 0.02002 138 4PZ -0.05362 139 5PX -0.03987 140 5PY -0.05507 141 5PZ 0.14143 142 6PX -0.02659 143 6PY -0.04893 144 6PZ 0.10906 145 7D 0 0.00566 146 7D+1 -0.02306 147 7D-1 0.03716 148 7D+2 0.00829 149 7D-2 -0.01663 150 8D 0 0.00219 151 8D+1 -0.00506 152 8D-1 0.01093 153 8D+2 0.00335 154 8D-2 -0.00471 155 8 N 1S 0.01069 156 2S -0.02644 157 3S -0.04972 158 4PX -0.04666 159 4PY 0.00845 160 4PZ -0.07233 161 5PX -0.04494 162 5PY 0.01161 163 5PZ -0.05594 164 9 C 1S 0.00092 165 2S -0.00327 166 3S -0.01079 167 4PX -0.00636 168 4PY -0.01415 169 4PZ -0.00833 170 5PX -0.00443 171 5PY 0.02899 172 5PZ 0.00080 173 10 C 1S 0.00369 174 2S -0.00957 175 3S -0.02277 176 4PX -0.00923 177 4PY -0.00653 178 4PZ 0.03181 179 5PX -0.01937 180 5PY -0.04666 181 5PZ 0.03236 182 11 C 1S 0.00155 183 2S -0.00187 184 3S -0.04740 185 4PX -0.00205 186 4PY 0.00056 187 4PZ -0.03906 188 5PX 0.00757 189 5PY -0.00299 190 5PZ -0.04154 191 12 C 1S 0.00255 192 2S -0.00564 193 3S -0.02465 194 4PX -0.00843 195 4PY 0.00204 196 4PZ 0.00141 197 5PX -0.01798 198 5PY 0.00069 199 5PZ 0.00218 200 13 C 1S 0.00002 201 2S -0.00222 202 3S 0.00191 203 4PX -0.00192 204 4PY 0.01490 205 4PZ 0.02562 206 5PX -0.00979 207 5PY 0.01046 208 5PZ 0.03646 209 14 H 1S -0.00045 210 2S 0.01101 211 15 H 1S 0.00168 212 2S -0.00723 213 16 H 1S 0.00650 214 2S 0.03573 215 17 H 1S 0.00368 216 2S 0.00885 217 18 H 1S 0.00400 218 2S 0.01895 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98422 2 2S -0.01691 0.16597 3 3S 0.00087 0.00618 0.06294 4 4PX -0.00193 -0.01279 -0.01579 1.01253 5 4PY 0.00019 0.00330 0.00086 -0.00025 1.00679 6 4PZ 0.00009 0.00136 0.00036 -0.00043 0.00018 7 5PX -0.00462 0.01764 0.01387 -0.01592 0.00020 8 5PY 0.00149 -0.00413 -0.00014 0.00009 -0.02092 9 5PZ 0.00066 -0.00137 -0.00035 0.00097 -0.00059 10 6PX -0.00013 -0.00954 0.01197 -0.00416 0.00021 11 6PY 0.00031 0.00063 -0.00347 -0.00033 0.00174 12 6PZ -0.00044 0.00287 -0.00040 -0.00047 0.00019 13 7D 0 -0.00113 0.04611 0.13625 0.00683 -0.00029 14 7D+1 -0.00022 0.00325 0.01548 0.00041 0.00006 15 7D-1 0.00028 -0.00025 -0.00495 0.00006 -0.00028 16 7D+2 -0.00091 -0.03683 -0.01226 -0.01915 0.00051 17 7D-2 0.00025 0.00005 0.00226 -0.00044 0.00456 18 8D 0 0.00374 0.00944 0.03582 0.00377 -0.00016 19 8D+1 0.00042 0.00049 0.00419 0.00013 0.00009 20 8D-1 0.00002 -0.00002 -0.00136 0.00001 -0.00001 21 8D+2 -0.00297 -0.00887 -0.00355 -0.00666 0.00017 22 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0.10081 214 2S -0.00491 -0.00082 0.07071 0.06226 215 17 H 1S 0.00256 0.00161 -0.00517 -0.00980 0.10475 216 2S 0.00020 0.00159 -0.01070 -0.01638 0.05995 217 18 H 1S -0.00322 -0.00803 0.00289 0.00058 -0.01143 218 2S -0.00894 -0.01360 0.00305 0.00349 -0.00113 216 217 218 216 2S 0.04781 217 18 H 1S -0.00078 0.10550 218 2S 0.00485 0.05754 0.04719 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98423 2 2S -0.01654 0.17072 3 3S 0.00095 0.01815 0.06253 4 4PX -0.00197 -0.01385 -0.01764 1.01276 5 4PY 0.00020 0.00224 0.00174 -0.00019 1.00143 6 4PZ 0.00009 0.00135 0.00050 -0.00044 0.00002 7 5PX -0.00451 0.02015 0.01568 -0.01622 0.00017 8 5PY 0.00145 -0.00160 -0.00189 -0.00013 -0.00904 9 5PZ 0.00065 -0.00144 -0.00050 0.00097 -0.00021 10 6PX -0.00011 -0.00606 0.01187 -0.00463 0.00039 11 6PY 0.00033 -0.00080 -0.00264 -0.00019 -0.00187 12 6PZ -0.00044 0.00338 -0.00012 -0.00056 -0.00005 13 7D 0 -0.00117 0.04541 0.13565 0.00697 -0.00017 14 7D+1 -0.00022 0.00330 0.01568 0.00040 0.00001 15 7D-1 0.00029 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0.02806 0.10469 216 2S -0.00012 0.00405 -0.01179 0.01433 0.06551 217 18 H 1S 0.00000 -0.00024 -0.00456 -0.00154 -0.00034 218 2S 0.00016 -0.00221 -0.01169 -0.01512 -0.00181 196 197 198 199 200 196 4PZ 0.48681 197 5PX 0.00000 0.03575 198 5PY 0.00000 0.00000 0.04303 199 5PZ 0.09512 0.00000 0.00000 0.06574 200 13 C 1S 0.00000 0.00458 -0.00009 0.00000 2.07782 201 2S 0.00004 -0.02452 0.00078 0.00001 -0.03826 202 3S -0.00001 -0.03296 0.00033 -0.00005 -0.03159 203 4PX 0.00013 0.00011 0.00025 0.00002 0.00000 204 4PY 0.00000 0.00045 -0.01076 0.00000 0.00000 205 4PZ 0.05753 -0.00004 0.00000 0.03476 0.00000 206 5PX 0.00004 0.00046 0.00026 0.00004 0.00000 207 5PY 0.00001 -0.00005 -0.02429 0.00000 0.00000 208 5PZ 0.03010 -0.00002 0.00000 0.02634 0.00000 209 14 H 1S 0.00000 -0.00211 0.00238 0.00000 0.00000 210 2S -0.00001 0.00108 0.00246 -0.00002 0.00000 211 15 H 1S 0.00000 -0.00007 -0.00012 0.00000 0.00000 212 2S 0.00001 -0.00055 -0.00035 0.00003 0.00000 213 16 H 1S 0.00000 0.00013 0.00029 0.00000 0.00000 214 2S -0.00001 0.00078 0.00087 -0.00006 0.00000 215 17 H 1S 0.00029 0.00592 0.02551 0.00005 0.00000 216 2S 0.00002 0.00196 0.01272 -0.00005 0.00019 217 18 H 1S 0.00000 -0.00142 -0.00316 0.00000 -0.00238 218 2S 0.00000 -0.00011 -0.00258 0.00000 -0.00011 201 202 203 204 205 201 2S 0.39060 202 3S 0.23812 0.29192 203 4PX 0.00000 0.00000 0.58697 204 4PY 0.00000 0.00000 0.00000 0.57114 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.49019 206 5PX 0.00000 0.00000 0.02672 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.05705 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.08367 209 14 H 1S 0.00000 0.00010 0.00001 0.00000 0.00000 210 2S 0.00010 0.00110 0.00088 -0.00002 0.00000 211 15 H 1S 0.00000 0.00016 0.00000 0.00001 0.00000 212 2S 0.00018 0.00193 0.00008 0.00124 0.00003 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00001 0.00043 -0.00001 0.00010 -0.00001 215 17 H 1S -0.00027 -0.00310 -0.00116 -0.00036 0.00000 216 2S -0.00301 -0.01104 -0.00872 -0.00043 -0.00005 217 18 H 1S 0.04092 0.03889 0.04091 0.09284 0.00019 218 2S 0.00541 -0.00341 0.02523 0.04687 0.00010 206 207 208 209 210 206 5PX 0.03329 207 5PY 0.00000 0.05886 208 5PZ 0.00000 0.00000 0.05181 209 14 H 1S 0.00055 -0.00011 0.00000 0.20974 210 2S 0.00221 -0.00051 0.00000 0.08216 0.09621 211 15 H 1S 0.00016 0.00017 0.00000 0.00000 0.00000 212 2S 0.00061 0.00096 0.00006 0.00000 -0.00006 213 16 H 1S -0.00005 -0.00003 0.00000 -0.00001 -0.00047 214 2S -0.00018 0.00034 -0.00003 -0.00047 -0.00169 215 17 H 1S 0.00282 -0.00234 0.00000 -0.00001 -0.00032 216 2S 0.00776 0.00121 0.00000 -0.00029 -0.00096 217 18 H 1S 0.00346 0.02598 0.00007 0.00000 0.00000 218 2S 0.00035 0.01340 0.00004 0.00000 -0.00006 211 212 213 214 215 211 15 H 1S 0.21125 212 2S 0.08466 0.10387 213 16 H 1S -0.00001 -0.00033 0.20162 214 2S -0.00028 -0.00026 0.09660 0.12445 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20950 216 2S 0.00000 0.00000 0.00000 -0.00008 0.08189 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 218 2S 0.00000 -0.00010 0.00000 0.00000 -0.00007 216 217 218 216 2S 0.09553 217 18 H 1S -0.00004 0.21095 218 2S 0.00131 0.07908 0.09299 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98396 0.99198 0.99198 0.00000 2 2S 0.64096 0.31813 0.32283 -0.00470 3 3S 0.01617 -0.00376 0.01993 -0.02369 4 4PX 1.99935 0.99967 0.99968 -0.00002 5 4PY 1.99823 0.99922 0.99901 0.00021 6 4PZ 1.99796 0.99898 0.99898 0.00000 7 5PX 0.12803 0.06366 0.06437 -0.00071 8 5PY 0.18477 0.13316 0.05161 0.08155 9 5PZ 0.02363 0.01194 0.01169 0.00025 10 6PX 0.00160 0.00015 0.00145 -0.00130 11 6PY 0.01439 -0.00729 0.02168 -0.02896 12 6PZ 0.00453 0.00223 0.00230 -0.00006 13 7D 0 1.68074 0.84026 0.84047 -0.00021 14 7D+1 1.68418 0.84206 0.84212 -0.00006 15 7D-1 1.68989 0.84430 0.84559 -0.00129 16 7D+2 1.64509 0.82095 0.82414 -0.00319 17 7D-2 1.67967 0.83972 0.83996 -0.00024 18 8D 0 0.29306 0.14667 0.14639 0.00028 19 8D+1 0.29691 0.14848 0.14843 0.00004 20 8D-1 0.30030 0.15062 0.14968 0.00095 21 8D+2 0.28925 0.14505 0.14420 0.00085 22 8D-2 0.29806 0.14931 0.14874 0.00057 23 2 Ag 1S 1.98343 0.99171 0.99172 -0.00001 24 2S 0.65980 0.32365 0.33615 -0.01250 25 3S -0.17334 -0.09107 -0.08228 -0.00879 26 4PX 1.99851 0.99926 0.99926 0.00000 27 4PY 1.99881 0.99940 0.99940 0.00000 28 4PZ 1.99816 0.99909 0.99907 0.00002 29 5PX 0.25690 0.12215 0.13475 -0.01261 30 5PY 0.24101 0.11624 0.12478 -0.00854 31 5PZ 0.03524 0.01750 0.01774 -0.00024 32 6PX 0.03947 0.01886 0.02060 -0.00174 33 6PY -0.03661 -0.02157 -0.01504 -0.00653 34 6PZ 0.00360 0.00181 0.00178 0.00003 35 7D 0 1.68984 0.84528 0.84456 0.00071 36 7D+1 1.68910 0.84489 0.84421 0.00068 37 7D-1 1.69234 0.84650 0.84584 0.00066 38 7D+2 1.63196 0.81666 0.81530 0.00136 39 7D-2 1.66153 0.84289 0.81864 0.02424 40 8D 0 0.29108 0.14519 0.14589 -0.00069 41 8D+1 0.29529 0.14727 0.14802 -0.00075 42 8D-1 0.29409 0.14668 0.14741 -0.00073 43 8D+2 0.30009 0.14961 0.15048 -0.00087 44 8D-2 0.29141 0.14126 0.15016 -0.00890 45 3 Ag 1S 1.98698 0.99348 0.99350 -0.00002 46 2S 0.79751 0.45153 0.34598 0.10555 47 3S 0.20985 0.13927 0.07058 0.06870 48 4PX 1.99792 0.99896 0.99896 0.00000 49 4PY 1.99763 0.99878 0.99885 -0.00007 50 4PZ 1.99783 0.99889 0.99894 -0.00006 51 5PX 0.11284 0.07737 0.03546 0.04191 52 5PY 0.05016 0.02521 0.02495 0.00026 53 5PZ 0.01764 0.00908 0.00856 0.00052 54 6PX 0.04313 0.03162 0.01151 0.02012 55 6PY -0.00317 -0.00069 -0.00247 0.00178 56 6PZ -0.00022 0.00004 -0.00026 0.00031 57 7D 0 1.68496 0.84166 0.84331 -0.00165 58 7D+1 1.68588 0.84191 0.84397 -0.00206 59 7D-1 1.68571 0.84204 0.84367 -0.00164 60 7D+2 1.67150 0.83473 0.83676 -0.00203 61 7D-2 1.66542 0.83159 0.83383 -0.00224 62 8D 0 0.29873 0.15018 0.14855 0.00163 63 8D+1 0.30453 0.15328 0.15125 0.00204 64 8D-1 0.30471 0.15318 0.15154 0.00164 65 8D+2 0.29941 0.15074 0.14867 0.00207 66 8D-2 0.29948 0.15081 0.14867 0.00214 67 4 Ag 1S 1.98792 0.99395 0.99397 -0.00002 68 2S 0.76875 0.45824 0.31051 0.14773 69 3S 0.24661 0.17295 0.07366 0.09928 70 4PX 1.99797 0.99895 0.99902 -0.00007 71 4PY 1.99771 0.99880 0.99891 -0.00010 72 4PZ 1.99783 0.99888 0.99895 -0.00008 73 5PX 0.10990 0.06673 0.04317 0.02355 74 5PY 0.05473 0.02852 0.02621 0.00232 75 5PZ 0.01805 0.00924 0.00882 0.00042 76 6PX 0.02274 0.01608 0.00666 0.00942 77 6PY 0.02197 0.01233 0.00964 0.00269 78 6PZ -0.00306 -0.00141 -0.00165 0.00024 79 7D 0 1.68649 0.84222 0.84426 -0.00204 80 7D+1 1.68659 0.84215 0.84444 -0.00229 81 7D-1 1.68494 0.84132 0.84363 -0.00231 82 7D+2 1.67450 0.83596 0.83854 -0.00258 83 7D-2 1.66696 0.83220 0.83476 -0.00256 84 8D 0 0.29879 0.15047 0.14833 0.00214 85 8D+1 0.30304 0.15272 0.15032 0.00241 86 8D-1 0.30284 0.15253 0.15030 0.00223 87 8D+2 0.29785 0.15023 0.14762 0.00260 88 8D-2 0.29988 0.15123 0.14864 0.00259 89 5 Ag 1S 1.98526 0.99263 0.99263 0.00000 90 2S 0.76096 0.37181 0.38914 -0.01733 91 3S 0.14169 0.05364 0.08805 -0.03440 92 4PX 1.99753 0.99876 0.99877 -0.00001 93 4PY 1.99795 0.99910 0.99885 0.00024 94 4PZ 1.99787 0.99894 0.99893 0.00000 95 5PX 0.05000 0.02466 0.02534 -0.00068 96 5PY 0.17384 0.12927 0.04457 0.08471 97 5PZ 0.02285 0.01145 0.01140 0.00006 98 6PX 0.01533 0.00743 0.00790 -0.00048 99 6PY 0.01284 -0.00318 0.01602 -0.01921 100 6PZ -0.00438 -0.00221 -0.00218 -0.00003 101 7D 0 1.68624 0.84307 0.84317 -0.00009 102 7D+1 1.68733 0.84374 0.84360 0.00014 103 7D-1 1.68519 0.84268 0.84251 0.00016 104 7D+2 1.65668 0.82706 0.82962 -0.00256 105 7D-2 1.67928 0.83943 0.83985 -0.00042 106 8D 0 0.29781 0.14897 0.14884 0.00013 107 8D+1 0.30229 0.15107 0.15122 -0.00016 108 8D-1 0.30004 0.15021 0.14983 0.00039 109 8D+2 0.29808 0.14948 0.14860 0.00088 110 8D-2 0.29836 0.14950 0.14886 0.00065 111 6 Ag 1S 1.98676 0.99337 0.99339 -0.00002 112 2S 0.77110 0.43935 0.33175 0.10760 113 3S 0.19472 0.12913 0.06559 0.06353 114 4PX 1.99790 0.99893 0.99897 -0.00003 115 4PY 1.99763 0.99878 0.99885 -0.00007 116 4PZ 1.99785 0.99890 0.99895 -0.00005 117 5PX 0.12663 0.07942 0.04721 0.03221 118 5PY 0.05919 0.02926 0.02993 -0.00067 119 5PZ 0.02015 0.01027 0.00988 0.00039 120 6PX 0.03019 0.02132 0.00887 0.01245 121 6PY 0.02421 0.01269 0.01152 0.00116 122 6PZ -0.00266 -0.00121 -0.00145 0.00024 123 7D 0 1.68629 0.84242 0.84388 -0.00146 124 7D+1 1.68670 0.84241 0.84429 -0.00187 125 7D-1 1.68522 0.84179 0.84343 -0.00164 126 7D+2 1.67511 0.83650 0.83861 -0.00211 127 7D-2 1.66301 0.83040 0.83262 -0.00222 128 8D 0 0.29824 0.14989 0.14835 0.00154 129 8D+1 0.30257 0.15224 0.15033 0.00192 130 8D-1 0.30247 0.15204 0.15043 0.00161 131 8D+2 0.29724 0.14967 0.14757 0.00210 132 8D-2 0.30027 0.15116 0.14910 0.00206 133 7 Ag 1S 1.98728 0.99363 0.99364 -0.00001 134 2S 0.80251 0.45885 0.34366 0.11519 135 3S 0.21277 0.14651 0.06625 0.08026 136 4PX 1.99784 0.99891 0.99893 -0.00002 137 4PY 1.99774 0.99883 0.99891 -0.00008 138 4PZ 1.99783 0.99889 0.99895 -0.00006 139 5PX 0.10729 0.07186 0.03544 0.03642 140 5PY 0.05080 0.02670 0.02410 0.00260 141 5PZ 0.01681 0.00855 0.00826 0.00029 142 6PX 0.04490 0.03298 0.01192 0.02106 143 6PY -0.00245 -0.00012 -0.00232 0.00220 144 6PZ -0.00044 -0.00019 -0.00024 0.00005 145 7D 0 1.68512 0.84170 0.84342 -0.00171 146 7D+1 1.68531 0.84159 0.84373 -0.00214 147 7D-1 1.68644 0.84234 0.84409 -0.00175 148 7D+2 1.66840 0.83307 0.83533 -0.00226 149 7D-2 1.66734 0.83264 0.83471 -0.00207 150 8D 0 0.29841 0.15010 0.14832 0.00178 151 8D+1 0.30467 0.15339 0.15128 0.00211 152 8D-1 0.30457 0.15317 0.15140 0.00178 153 8D+2 0.29848 0.15040 0.14808 0.00232 154 8D-2 0.29965 0.15090 0.14875 0.00216 155 8 N 1S 1.99872 0.99936 0.99936 0.00000 156 2S 0.85973 0.42981 0.42992 -0.00011 157 3S 0.75435 0.37722 0.37713 0.00008 158 4PX 1.14976 0.57470 0.57506 -0.00037 159 4PY 0.96051 0.48021 0.48030 -0.00009 160 4PZ 0.85429 0.42706 0.42723 -0.00017 161 5PX 0.34936 0.17454 0.17482 -0.00028 162 5PY -0.06701 -0.03266 -0.03435 0.00170 163 5PZ 0.33813 0.16904 0.16909 -0.00006 164 9 C 1S 1.99816 0.99908 0.99908 0.00000 165 2S 0.76309 0.38188 0.38121 0.00068 166 3S 0.53094 0.26542 0.26552 -0.00011 167 4PX 0.91663 0.45859 0.45804 0.00056 168 4PY 0.90347 0.45216 0.45131 0.00085 169 4PZ 0.71903 0.35976 0.35927 0.00049 170 5PX 0.02088 0.00964 0.01124 -0.00160 171 5PY 0.08871 0.04407 0.04463 -0.00056 172 5PZ 0.21112 0.10548 0.10565 -0.00017 173 10 C 1S 1.99820 0.99910 0.99910 0.00000 174 2S 0.74624 0.37316 0.37308 0.00008 175 3S 0.54355 0.27176 0.27179 -0.00002 176 4PX 0.91283 0.45655 0.45628 0.00028 177 4PY 0.94488 0.47245 0.47243 0.00001 178 4PZ 0.73824 0.36910 0.36914 -0.00004 179 5PX -0.02699 -0.01351 -0.01348 -0.00003 180 5PY 0.06212 0.03105 0.03107 -0.00002 181 5PZ 0.24340 0.12168 0.12172 -0.00004 182 11 C 1S 1.99817 0.99908 0.99908 0.00000 183 2S 0.75522 0.37762 0.37760 0.00001 184 3S 0.48258 0.24129 0.24129 0.00000 185 4PX 0.96630 0.48316 0.48315 0.00001 186 4PY 0.93338 0.46676 0.46662 0.00015 187 4PZ 0.71959 0.35983 0.35976 0.00007 188 5PX 0.14250 0.07126 0.07124 0.00001 189 5PY -0.05721 -0.02860 -0.02861 0.00001 190 5PZ 0.21923 0.10963 0.10960 0.00002 191 12 C 1S 1.99818 0.99909 0.99909 0.00000 192 2S 0.74974 0.37490 0.37483 0.00007 193 3S 0.50640 0.25318 0.25322 -0.00004 194 4PX 0.92649 0.46332 0.46318 0.00014 195 4PY 0.95128 0.47564 0.47564 0.00000 196 4PZ 0.73947 0.36973 0.36974 -0.00001 197 5PX -0.02623 -0.01317 -0.01306 -0.00011 198 5PY 0.08879 0.04440 0.04439 0.00002 199 5PZ 0.24475 0.12241 0.12234 0.00007 200 13 C 1S 1.99813 0.99907 0.99906 0.00000 201 2S 0.76068 0.38076 0.37992 0.00084 202 3S 0.48192 0.24075 0.24117 -0.00041 203 4PX 0.93789 0.46938 0.46851 0.00087 204 4PY 0.90779 0.45458 0.45321 0.00137 205 4PZ 0.73478 0.36761 0.36717 0.00043 206 5PX 0.02881 0.01307 0.01574 -0.00268 207 5PY 0.09798 0.04858 0.04940 -0.00082 208 5PZ 0.20001 0.09991 0.10010 -0.00019 209 14 H 1S 0.51897 0.25948 0.25949 -0.00001 210 2S 0.23343 0.11671 0.11672 -0.00001 211 15 H 1S 0.52028 0.26014 0.26015 -0.00001 212 2S 0.24180 0.12147 0.12033 0.00114 213 16 H 1S 0.50028 0.25014 0.25014 -0.00001 214 2S 0.30124 0.15062 0.15062 0.00000 215 17 H 1S 0.51920 0.25960 0.25960 0.00000 216 2S 0.24159 0.12081 0.12078 0.00003 217 18 H 1S 0.51907 0.25951 0.25957 -0.00006 218 2S 0.22620 0.11397 0.11223 0.00174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.501116 0.042837 0.095666 0.014404 0.002267 0.021893 2 Ag 0.042837 18.540283 0.078620 0.036101 0.042793 0.037112 3 Ag 0.095666 0.078620 18.818394 0.109827 0.023872 -0.001707 4 Ag 0.014404 0.036101 0.109827 18.816309 0.147021 0.001479 5 Ag 0.002267 0.042793 0.023872 0.147021 18.664397 0.140124 6 Ag 0.021893 0.037112 -0.001707 0.001479 0.140124 18.784355 7 Ag 0.117027 0.059737 -0.010386 -0.001795 0.022332 0.117984 8 N 0.070246 0.018325 -0.019319 -0.001590 0.000419 -0.001506 9 C -0.008799 -0.003430 -0.001792 0.000091 -0.000060 0.000229 10 C 0.000997 0.002471 -0.001851 -0.000040 0.000020 -0.000104 11 C -0.005592 -0.000812 0.001397 0.000025 -0.000004 0.000022 12 C 0.001132 0.002694 -0.002296 -0.000175 0.000020 -0.000033 13 C -0.020269 -0.003694 0.002535 0.000365 -0.000078 0.000093 14 H 0.001114 0.000116 -0.000286 -0.000002 0.000000 -0.000001 15 H 0.008495 -0.006010 0.002494 -0.000033 -0.000050 0.000907 16 H 0.002233 -0.000024 0.000243 0.000001 0.000000 -0.000006 17 H 0.001349 -0.000312 0.000209 0.000024 -0.000001 0.000001 18 H 0.004634 -0.005097 0.012815 0.000977 -0.000040 -0.000051 7 8 9 10 11 12 1 Ag 0.117027 0.070246 -0.008799 0.000997 -0.005592 0.001132 2 Ag 0.059737 0.018325 -0.003430 0.002471 -0.000812 0.002694 3 Ag -0.010386 -0.019319 -0.001792 -0.001851 0.001397 -0.002296 4 Ag -0.001795 -0.001590 0.000091 -0.000040 0.000025 -0.000175 5 Ag 0.022332 0.000419 -0.000060 0.000020 -0.000004 0.000020 6 Ag 0.117984 -0.001506 0.000229 -0.000104 0.000022 -0.000033 7 Ag 18.810387 -0.009452 0.002025 -0.000801 0.000787 -0.001005 8 N -0.009452 6.474165 0.422424 -0.055841 -0.029519 -0.048951 9 C 0.002025 0.422424 5.245865 0.441798 -0.061649 -0.024306 10 C -0.000801 -0.055841 0.441798 5.079999 0.516182 -0.057762 11 C 0.000787 -0.029519 -0.061649 0.516182 4.990812 0.517626 12 C -0.001005 -0.048951 -0.024306 -0.057762 0.517626 5.076854 13 C -0.002514 0.423407 -0.164416 -0.021941 -0.070529 0.460254 14 H -0.000132 -0.000234 0.003996 -0.026791 0.328877 -0.024468 15 H 0.006232 -0.027294 0.325452 -0.040966 0.004740 -0.000867 16 H -0.000651 0.004255 -0.030839 0.323953 -0.018283 0.004389 17 H 0.000223 0.003642 0.000579 0.004397 -0.019536 0.320386 18 H 0.001286 -0.025331 0.004865 -0.001268 0.005220 -0.044626 13 14 15 16 17 18 1 Ag -0.020269 0.001114 0.008495 0.002233 0.001349 0.004634 2 Ag -0.003694 0.000116 -0.006010 -0.000024 -0.000312 -0.005097 3 Ag 0.002535 -0.000286 0.002494 0.000243 0.000209 0.012815 4 Ag 0.000365 -0.000002 -0.000033 0.000001 0.000024 0.000977 5 Ag -0.000078 0.000000 -0.000050 0.000000 -0.000001 -0.000040 6 Ag 0.000093 -0.000001 0.000907 -0.000006 0.000001 -0.000051 7 Ag -0.002514 -0.000132 0.006232 -0.000651 0.000223 0.001286 8 N 0.423407 -0.000234 -0.027294 0.004255 0.003642 -0.025331 9 C -0.164416 0.003996 0.325452 -0.030839 0.000579 0.004865 10 C -0.021941 -0.026791 -0.040966 0.323953 0.004397 -0.001268 11 C -0.070529 0.328877 0.004740 -0.018283 -0.019536 0.005220 12 C 0.460254 -0.024468 -0.000867 0.004389 0.320386 -0.044626 13 C 5.224025 0.004293 0.005596 0.000586 -0.018482 0.328757 14 H 0.004293 0.470269 -0.000063 -0.002648 -0.001585 -0.000063 15 H 0.005596 -0.000063 0.484434 -0.000879 0.000002 -0.000104 16 H 0.000586 -0.002648 -0.000879 0.519267 -0.000085 0.000003 17 H -0.018482 -0.001585 0.000002 -0.000085 0.468803 0.001184 18 H 0.328757 -0.000063 -0.000104 0.000003 0.001184 0.462110 Mulliken atomic charges: 1 1 Ag 0.149250 2 Ag 0.158292 3 Ag -0.108436 4 Ag -0.122988 5 Ag -0.043031 6 Ag -0.100791 7 Ag -0.111284 8 N -0.197845 9 C -0.152033 10 C -0.162452 11 C -0.159765 12 C -0.178865 13 C -0.147989 14 H 0.247608 15 H 0.237915 16 H 0.198484 17 H 0.239204 18 H 0.254728 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.149250 2 Ag 0.158292 3 Ag -0.108436 4 Ag -0.122988 5 Ag -0.043031 6 Ag -0.100791 7 Ag -0.111284 8 N -0.197845 9 C 0.085881 10 C 0.036032 11 C 0.087843 12 C 0.060339 13 C 0.106739 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 -0.006297 -0.010429 0.018326 -0.000534 0.001250 -0.002406 2 Ag -0.010429 0.015132 0.001300 -0.016061 -0.008740 -0.007841 3 Ag 0.018326 0.001300 0.270172 -0.025240 -0.002258 -0.002433 4 Ag -0.000534 -0.016061 -0.025240 0.326294 0.020830 -0.017214 5 Ag 0.001250 -0.008740 -0.002258 0.020830 -0.029242 0.031374 6 Ag -0.002406 -0.007841 -0.002433 -0.017214 0.031374 0.231922 7 Ag 0.020355 -0.008979 -0.016749 -0.002527 -0.001184 -0.016823 8 N 0.003069 0.000257 0.000073 0.000098 -0.000043 0.000129 9 C -0.002057 0.000185 0.001549 0.000052 -0.000006 -0.000172 10 C 0.000166 -0.000017 -0.000397 -0.000009 0.000000 0.000024 11 C -0.000017 0.000002 -0.000045 0.000000 0.000000 -0.000001 12 C 0.000096 0.000020 0.000479 0.000015 -0.000001 -0.000006 13 C -0.002356 -0.000181 -0.009845 -0.000126 -0.000010 0.000073 14 H 0.000005 -0.000001 0.000004 0.000000 0.000000 0.000000 15 H 0.000547 0.000021 -0.000347 -0.000018 0.000007 0.000043 16 H -0.000014 -0.000001 -0.000012 0.000000 0.000000 0.000001 17 H -0.000016 0.000002 0.000109 0.000001 0.000000 0.000000 18 H 0.000565 0.000155 0.004205 0.000019 0.000008 -0.000023 7 8 9 10 11 12 1 Ag 0.020355 0.003069 -0.002057 0.000166 -0.000017 0.000096 2 Ag -0.008979 0.000257 0.000185 -0.000017 0.000002 0.000020 3 Ag -0.016749 0.000073 0.001549 -0.000397 -0.000045 0.000479 4 Ag -0.002527 0.000098 0.000052 -0.000009 0.000000 0.000015 5 Ag -0.001184 -0.000043 -0.000006 0.000000 0.000000 -0.000001 6 Ag -0.016823 0.000129 -0.000172 0.000024 -0.000001 -0.000006 7 Ag 0.285483 0.000849 -0.006969 0.000757 -0.000033 -0.000203 8 N 0.000849 -0.000851 -0.002629 0.000400 -0.000022 0.000232 9 C -0.006969 -0.002629 0.016325 -0.002973 0.000249 0.000107 10 C 0.000757 0.000400 -0.002973 0.002229 -0.000084 -0.000333 11 C -0.000033 -0.000022 0.000249 -0.000084 0.000476 -0.000147 12 C -0.000203 0.000232 0.000107 -0.000333 -0.000147 0.001288 13 C 0.001341 -0.001945 0.000086 -0.000008 0.000088 -0.001682 14 H -0.000003 0.000000 -0.000009 -0.000002 -0.000016 0.000006 15 H 0.003060 0.000567 -0.003434 0.000470 -0.000040 -0.000039 16 H 0.000061 0.000007 -0.000180 0.000081 -0.000016 -0.000016 17 H -0.000013 0.000014 -0.000010 -0.000021 -0.000072 0.000075 18 H -0.000328 0.000500 0.000021 -0.000063 -0.000031 0.000248 13 14 15 16 17 18 1 Ag -0.002356 0.000005 0.000547 -0.000014 -0.000016 0.000565 2 Ag -0.000181 -0.000001 0.000021 -0.000001 0.000002 0.000155 3 Ag -0.009845 0.000004 -0.000347 -0.000012 0.000109 0.004205 4 Ag -0.000126 0.000000 -0.000018 0.000000 0.000001 0.000019 5 Ag -0.000010 0.000000 0.000007 0.000000 0.000000 0.000008 6 Ag 0.000073 0.000000 0.000043 0.000001 0.000000 -0.000023 7 Ag 0.001341 -0.000003 0.003060 0.000061 -0.000013 -0.000328 8 N -0.001945 0.000000 0.000567 0.000007 0.000014 0.000500 9 C 0.000086 -0.000009 -0.003434 -0.000180 -0.000010 0.000021 10 C -0.000008 -0.000002 0.000470 0.000081 -0.000021 -0.000063 11 C 0.000088 -0.000016 -0.000040 -0.000016 -0.000072 -0.000031 12 C -0.001682 0.000006 -0.000039 -0.000016 0.000075 0.000248 13 C 0.018316 0.000004 0.000008 -0.000012 -0.000216 -0.004118 14 H 0.000004 -0.000008 0.000000 -0.000002 0.000005 0.000000 15 H 0.000008 0.000000 0.000259 0.000037 0.000000 -0.000006 16 H -0.000012 -0.000002 0.000037 0.000055 0.000000 0.000000 17 H -0.000216 0.000005 0.000000 0.000000 0.000118 0.000056 18 H -0.004118 0.000000 -0.000006 0.000000 0.000056 0.000477 Mulliken atomic spin densities: 1 1 Ag 0.020253 2 Ag -0.035176 3 Ag 0.238891 4 Ag 0.285580 5 Ag 0.011983 6 Ag 0.216647 7 Ag 0.258096 8 N 0.000705 9 C 0.000135 10 C 0.000221 11 C 0.000290 12 C 0.000140 13 C -0.000583 14 H -0.000017 15 H 0.001134 16 H -0.000013 17 H 0.000031 18 H 0.001684 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 8938.4259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2464 Y= 0.0292 Z= 0.1834 Tot= 8.2485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.6055 YY= -169.3288 ZZ= -179.9252 XY= 1.3731 XZ= -1.2614 YZ= 0.7569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.6810 YY= -12.0423 ZZ= -22.6387 XY= 1.3731 XZ= -1.2614 YZ= 0.7569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.6536 YYY= -0.8582 ZZZ= -0.0368 XYY= 56.7083 XXY= -2.3740 XXZ= 2.4023 XZZ= 112.3380 YZZ= -0.3747 YYZ= 4.3417 XYZ= -3.3569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7340.2400 YYYY= -3215.2921 ZZZZ= -264.2177 XXXY= 40.5567 XXXZ= -62.9028 YYYX= 29.6528 YYYZ= 0.3164 ZZZX= -5.7702 ZZZY= -3.3689 XXYY= -2074.2419 XXZZ= -1885.0521 YYZZ= -605.0988 XXYZ= 29.8569 YYXZ= 5.4317 ZZXY= 4.2677 N-N= 1.862439608048D+03 E-N=-6.494188430535D+03 KE= 6.245348986246D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28755 3.56011 84 (A)--O -0.27014 2.43441 85 (A)--O -0.26081 1.56296 86 (A)--O -0.20090 0.68989 87 (A)--O -0.19427 0.80806 88 (A)--O -0.12615 0.54157 89 (A)--V -0.08817 0.54850 90 (A)--V -0.08034 1.51983 91 (A)--V -0.06412 1.38305 92 (A)--V -0.06211 0.59521 93 (A)--V -0.04888 0.34380 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28571 3.60674 84 (A)--O -0.26844 2.70606 85 (A)--O -0.25924 1.31054 86 (A)--O -0.19391 0.68070 87 (A)--O -0.18668 0.78908 88 (A)--V -0.08997 0.53092 89 (A)--V -0.08551 0.57528 90 (A)--V -0.08021 1.50533 91 (A)--V -0.06406 1.38406 92 (A)--V -0.05740 0.57917 93 (A)--V -0.04691 0.32465 Total kinetic energy from orbitals= 6.245348986246D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00020 0.00007 0.00007 2 Ag(107 0.00000 0.00021 0.00008 0.00007 3 Ag(107 0.00002 -0.00310 -0.00111 -0.00103 4 Ag(107 0.00003 -0.00484 -0.00173 -0.00161 5 Ag(107 0.00000 0.00066 0.00024 0.00022 6 Ag(107 0.00002 -0.00327 -0.00117 -0.00109 7 Ag(107 0.00002 -0.00363 -0.00130 -0.00121 8 N(14) -0.00106 -0.34130 -0.12178 -0.11384 9 C(13) 0.00483 5.42741 1.93663 1.81039 10 C(13) 0.00063 0.71052 0.25353 0.23700 11 C(13) 0.00006 0.07304 0.02606 0.02436 12 C(13) 0.00052 0.58149 0.20749 0.19397 13 C(13) 0.00542 6.09216 2.17383 2.03213 14 H(1) 0.00000 -0.02064 -0.00737 -0.00689 15 H(1) 0.00003 0.12051 0.04300 0.04020 16 H(1) -0.00001 -0.03362 -0.01200 -0.01122 17 H(1) 0.00000 0.00813 0.00290 0.00271 18 H(1) -0.00001 -0.03546 -0.01265 -0.01183 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008139 0.012923 -0.004784 2 Atom 0.012544 0.010183 -0.022727 3 Atom -0.003208 0.001057 0.002151 4 Atom -0.005035 -0.000494 0.005529 5 Atom -0.009584 0.014132 -0.004548 6 Atom -0.005326 0.000996 0.004330 7 Atom -0.002630 -0.000521 0.003151 8 Atom 0.000138 0.001539 -0.001677 9 Atom 0.001509 0.000292 -0.001800 10 Atom 0.001581 -0.000579 -0.001002 11 Atom 0.000470 0.000057 -0.000527 12 Atom 0.001468 -0.000572 -0.000896 13 Atom 0.001937 0.000926 -0.002863 14 Atom 0.000499 -0.000192 -0.000307 15 Atom 0.002683 -0.000467 -0.002216 16 Atom 0.000699 -0.000222 -0.000477 17 Atom 0.000774 -0.000279 -0.000495 18 Atom 0.003325 -0.000573 -0.002753 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000002 -0.000078 0.000573 2 Atom 0.001345 0.002348 -0.000463 3 Atom -0.005373 -0.001606 0.000711 4 Atom 0.005079 -0.004649 -0.001338 5 Atom -0.000231 -0.001503 0.000509 6 Atom -0.005057 -0.004283 0.003003 7 Atom 0.005839 -0.001112 -0.001164 8 Atom -0.000287 0.000153 0.000046 9 Atom 0.002329 0.000471 0.000653 10 Atom -0.000201 0.000683 -0.000008 11 Atom -0.000079 0.000030 -0.000102 12 Atom 0.000157 0.000623 0.000077 13 Atom -0.003706 0.000380 -0.000343 14 Atom -0.000011 0.000000 -0.000003 15 Atom 0.000914 -0.000423 -0.000294 16 Atom -0.000214 -0.000014 0.000008 17 Atom 0.000208 0.000039 0.000021 18 Atom -0.001294 -0.000133 0.000159 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 0.177 0.063 0.059 0.9997 -0.0006 0.0233 1 Ag(107 Bbb -0.0048 0.104 0.037 0.035 -0.0233 -0.0323 0.9992 Bcc 0.0129 -0.281 -0.100 -0.094 -0.0002 0.9995 0.0323 Baa -0.0229 0.497 0.177 0.166 -0.0667 0.0167 0.9976 2 Ag(107 Bbb 0.0096 -0.209 -0.075 -0.070 -0.3911 0.9194 -0.0415 Bcc 0.0133 -0.288 -0.103 -0.096 0.9179 0.3930 0.0548 Baa -0.0070 0.151 0.054 0.050 0.8302 0.5477 0.1037 3 Ag(107 Bbb 0.0016 -0.034 -0.012 -0.011 0.1564 -0.4074 0.8998 Bcc 0.0054 -0.117 -0.042 -0.039 -0.5350 0.7308 0.4239 Baa -0.0091 0.197 0.070 0.066 0.8530 -0.4692 0.2285 4 Ag(107 Bbb 0.0006 -0.013 -0.005 -0.004 0.3068 0.8050 0.5078 Bcc 0.0085 -0.184 -0.066 -0.061 -0.4222 -0.3630 0.8306 Baa -0.0100 0.217 0.077 0.072 0.9641 0.0036 0.2656 5 Ag(107 Bbb -0.0042 0.090 0.032 0.030 -0.2653 -0.0302 0.9637 Bcc 0.0141 -0.307 -0.110 -0.102 -0.0115 0.9995 0.0282 Baa -0.0086 0.187 0.067 0.062 0.8912 0.4068 0.2007 6 Ag(107 Bbb -0.0003 0.007 0.003 0.002 -0.1904 0.7370 -0.6486 Bcc 0.0089 -0.194 -0.069 -0.065 -0.4118 0.5398 0.7342 Baa -0.0075 0.163 0.058 0.054 0.7682 -0.6401 0.0103 7 Ag(107 Bbb 0.0020 -0.044 -0.016 -0.015 0.3580 0.4429 0.8220 Bcc 0.0055 -0.119 -0.042 -0.040 0.5307 0.6278 -0.5694 Baa -0.0017 -0.065 -0.023 -0.022 -0.0865 -0.0220 0.9960 8 N(14) Bbb 0.0001 0.004 0.001 0.001 0.9775 0.1914 0.0892 Bcc 0.0016 0.062 0.022 0.021 -0.1926 0.9813 0.0049 Baa -0.0020 -0.270 -0.096 -0.090 0.1447 -0.4020 0.9041 9 C(13) Bbb -0.0014 -0.189 -0.067 -0.063 -0.6104 0.6829 0.4013 Bcc 0.0034 0.459 0.164 0.153 0.7788 0.6100 0.1465 Baa -0.0012 -0.158 -0.056 -0.053 -0.2449 -0.0697 0.9670 10 C(13) Bbb -0.0006 -0.080 -0.028 -0.027 0.0642 0.9941 0.0879 Bcc 0.0018 0.237 0.085 0.079 0.9674 -0.0836 0.2390 Baa -0.0005 -0.073 -0.026 -0.024 -0.0160 0.1648 0.9862 11 C(13) Bbb 0.0001 0.008 0.003 0.003 0.1961 0.9677 -0.1585 Bcc 0.0005 0.065 0.023 0.022 0.9805 -0.1908 0.0478 Baa -0.0011 -0.141 -0.050 -0.047 -0.2344 -0.0791 0.9689 12 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 -0.0940 0.9939 0.0584 Bcc 0.0016 0.219 0.078 0.073 0.9676 0.0773 0.2404 Baa -0.0029 -0.389 -0.139 -0.130 -0.0383 0.0524 0.9979 13 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 0.6582 0.7527 -0.0143 Bcc 0.0052 0.698 0.249 0.233 0.7518 -0.6563 0.0633 Baa -0.0003 -0.164 -0.059 -0.055 -0.0001 0.0219 0.9998 14 H(1) Bbb -0.0002 -0.102 -0.037 -0.034 0.0162 0.9996 -0.0219 Bcc 0.0005 0.266 0.095 0.089 0.9999 -0.0162 0.0004 Baa -0.0023 -1.217 -0.434 -0.406 0.0603 0.1300 0.9897 15 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 -0.2725 0.9560 -0.1089 Bcc 0.0030 1.587 0.566 0.529 0.9603 0.2631 -0.0931 Baa -0.0005 -0.254 -0.091 -0.085 0.0074 -0.0237 0.9997 16 H(1) Bbb -0.0003 -0.144 -0.051 -0.048 0.2159 0.9762 0.0216 Bcc 0.0007 0.398 0.142 0.133 0.9764 -0.2157 -0.0123 Baa -0.0005 -0.265 -0.095 -0.088 -0.0175 -0.0792 0.9967 17 H(1) Bbb -0.0003 -0.169 -0.060 -0.056 -0.1895 0.9790 0.0745 Bcc 0.0008 0.435 0.155 0.145 0.9817 0.1876 0.0321 Baa -0.0028 -1.475 -0.526 -0.492 0.0074 -0.0678 0.9977 18 H(1) Bbb -0.0010 -0.510 -0.182 -0.170 0.2905 0.9548 0.0627 Bcc 0.0037 1.985 0.708 0.662 0.9568 -0.2894 -0.0267 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 10:19:27 2008, MaxMem= 1009254400 cpu: 6.6 (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= 4372 LenP2D= 18459. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:19:49 2008, MaxMem= 1009254400 cpu: 41.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:19:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:21:15 2008, MaxMem= 1009254400 cpu: 258.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.24437434D+00 1.15026108D-02 7.21488213D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.003571793 0.000426644 -0.002632283 2 47 0.002220827 -0.001064700 -0.004826934 3 47 0.004141690 0.000185435 0.001000029 4 47 0.003144501 0.000489599 0.000417651 5 47 0.004460306 0.000326374 0.016319745 6 47 -0.009032051 -0.001009516 0.002887419 7 47 -0.000454488 0.000675652 -0.006281815 8 7 -0.010511215 -0.023423968 -0.003060226 9 6 0.032257921 0.065439591 -0.018954742 10 6 -0.072258180 -0.058639962 0.021027921 11 6 0.032335711 0.002443337 -0.016488566 12 6 0.004747649 0.003998630 0.003607296 13 6 -0.000484427 0.002677911 -0.005777638 14 1 -0.000196220 0.005574666 0.001443063 15 1 -0.006573788 -0.013219907 0.002466172 16 1 0.022267872 0.016078809 0.008272621 17 1 -0.000183529 -0.002277600 -0.001175383 18 1 -0.002310786 0.001319005 0.001755672 ------------------------------------------------------------------- Cartesian Forces: Max 0.072258180 RMS 0.018489500 Leave Link 716 at Wed Jul 16 10:21:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036962986 RMS 0.006740827 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00644 0.01212 0.01799 0.02002 Eigenvalues --- 0.02080 0.02107 0.02181 0.02256 0.02340 Eigenvalues --- 0.02406 0.02598 0.03517 0.06438 0.06959 Eigenvalues --- 0.07356 0.07759 0.07929 0.08269 0.09098 Eigenvalues --- 0.09761 0.09767 0.11193 0.11649 0.12175 Eigenvalues --- 0.12999 0.13992 0.14968 0.15970 0.15984 Eigenvalues --- 0.16000 0.17781 0.21618 0.21966 0.23153 Eigenvalues --- 0.24774 0.24916 0.30340 0.35011 0.35165 Eigenvalues --- 0.35343 0.36256 0.36581 0.42168 0.43590 Eigenvalues --- 0.47825 0.49904 0.524041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.84180561D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02600627 RMS(Int)= 0.00115956 Iteration 2 RMS(Cart)= 0.00134391 RMS(Int)= 0.00075544 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00075544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.11076 0.00637 0.00000 0.02433 0.02432 5.13508 R2 5.20246 0.00489 0.00000 0.02125 0.02126 5.22372 R3 5.39940 -0.00055 0.00000 -0.00240 -0.00239 5.39701 R4 4.26415 0.00683 0.00000 0.02658 0.02658 4.29073 R5 5.28955 0.00036 0.00000 0.00404 0.00402 5.29357 R6 5.39670 0.00113 0.00000 0.00928 0.00926 5.40596 R7 5.06447 0.01025 0.00000 0.04246 0.04244 5.10690 R8 5.29123 0.00309 0.00000 0.01758 0.01756 5.30879 R9 5.30126 0.00144 0.00000 0.00959 0.00958 5.31083 R10 5.49782 0.00179 0.00000 0.00970 0.00971 5.50753 R11 5.18499 0.00270 0.00000 0.01186 0.01187 5.19687 R12 5.05478 0.00745 0.00000 0.02878 0.02880 5.08358 R13 5.30119 0.00536 0.00000 0.02597 0.02599 5.32718 R14 2.60253 -0.01056 0.00000 -0.01116 -0.01094 2.59159 R15 2.57329 0.00127 0.00000 0.00017 0.00004 2.57333 R16 2.74245 -0.02452 0.00000 -0.02999 -0.02973 2.71272 R17 2.03682 0.00598 0.00000 0.00750 0.00750 2.04432 R18 2.57717 0.03696 0.00000 0.03388 0.03403 2.61120 R19 2.13990 -0.02566 0.00000 -0.03788 -0.03788 2.10202 R20 2.66235 0.00295 0.00000 0.00466 0.00448 2.66683 R21 2.05657 -0.00129 0.00000 -0.00167 -0.00167 2.05490 R22 2.65404 -0.00049 0.00000 -0.00012 -0.00044 2.65361 R23 2.05121 0.00016 0.00000 0.00020 0.00020 2.05141 R24 2.05408 -0.00093 0.00000 -0.00120 -0.00120 2.05288 A1 2.13298 -0.00148 0.00000 -0.00441 -0.00441 2.12857 A2 2.02873 0.00213 0.00000 0.00511 0.00510 2.03384 A3 2.12000 -0.00065 0.00000 -0.00077 -0.00076 2.11924 A4 2.10621 0.00069 0.00000 0.00265 0.00265 2.10886 A5 2.12259 -0.00024 0.00000 -0.00116 -0.00115 2.12145 A6 2.09440 -0.00032 0.00000 -0.00111 -0.00111 2.09329 A7 2.96882 0.00086 0.00000 0.00462 0.00463 2.97344 A8 2.13696 -0.00063 0.00000 -0.00269 -0.00268 2.13428 A9 1.98221 0.00009 0.00000 0.00109 0.00106 1.98327 A10 2.92835 0.00108 0.00000 0.00463 0.00462 2.93298 A11 2.05178 0.00095 0.00000 0.00380 0.00379 2.05557 A12 2.04451 0.00093 0.00000 0.00347 0.00345 2.04797 A13 1.99194 0.00157 0.00000 0.00658 0.00657 1.99850 A14 2.12364 -0.00203 0.00000 -0.00393 -0.00397 2.11968 A15 2.05487 0.00058 0.00000 0.00285 0.00282 2.05769 A16 2.02687 0.00126 0.00000 0.00484 0.00482 2.03169 A17 2.09094 0.00151 0.00000 0.00440 0.00427 2.09521 A18 2.10115 0.00019 0.00000 0.00256 0.00254 2.10369 A19 2.08734 -0.00152 0.00000 -0.00498 -0.00510 2.08224 A20 2.04200 0.01673 0.00000 0.04247 0.03966 2.08166 A21 2.02397 -0.00508 0.00000 0.01014 0.00618 2.03015 A22 2.10672 -0.00417 0.00000 0.01340 0.00985 2.11657 A23 2.10690 -0.00953 0.00000 -0.00894 -0.01065 2.09625 A24 1.97424 0.01306 0.00000 0.04162 0.03983 2.01407 A25 2.11987 0.00072 0.00000 0.00987 0.00781 2.12768 A26 2.06684 -0.00174 0.00000 0.00333 0.00306 2.06990 A27 2.11605 0.00076 0.00000 -0.00169 -0.00161 2.11444 A28 2.09879 0.00104 0.00000 -0.00090 -0.00080 2.09799 A29 2.07742 -0.00229 0.00000 0.00079 0.00001 2.07743 A30 2.12565 0.00032 0.00000 -0.00225 -0.00198 2.12366 A31 2.07903 0.00209 0.00000 0.00243 0.00271 2.08174 A32 2.12871 0.00240 0.00000 0.00479 0.00417 2.13288 A33 2.04884 -0.00389 0.00000 -0.00939 -0.00909 2.03976 A34 2.10563 0.00149 0.00000 0.00459 0.00489 2.11052 A35 3.14159 0.00006 0.00000 0.00058 0.00060 3.14219 A36 3.14159 0.00039 0.00000 -0.00260 -0.00261 3.13898 A37 3.11752 0.00078 0.00000 0.00042 0.00043 3.11795 A38 3.26882 -0.00131 0.00000 -0.00245 -0.00246 3.26636 D1 2.79954 0.00143 0.00000 0.01473 0.01474 2.81428 D2 -0.28455 -0.00033 0.00000 -0.00886 -0.00888 -0.29343 D3 0.04948 0.00022 0.00000 0.00785 0.00786 0.05734 D4 -3.03461 -0.00154 0.00000 -0.01574 -0.01576 -3.05036 D5 0.20389 0.00020 0.00000 0.00120 0.00121 0.20510 D6 -2.99517 0.00021 0.00000 -0.00023 -0.00022 -2.99539 D7 -0.16778 -0.00029 0.00000 -0.00033 -0.00034 -0.16811 D8 3.03424 -0.00039 0.00000 0.00099 0.00099 3.03523 D9 3.02110 0.00106 0.00000 0.01298 0.01301 3.03411 D10 -0.02703 -0.00098 0.00000 -0.01115 -0.01116 -0.03819 D11 -0.17749 0.00104 0.00000 0.01143 0.01145 -0.16604 D12 3.05757 -0.00100 0.00000 -0.01270 -0.01272 3.04484 D13 -0.41441 -0.00006 0.00000 0.00406 0.00411 -0.41029 D14 0.65231 -0.00196 0.00000 -0.01732 -0.01732 0.63499 D15 -0.63698 0.00223 0.00000 0.01999 0.01997 -0.61701 D16 0.35875 -0.00018 0.00000 -0.00761 -0.00766 0.35110 D17 2.91235 0.00623 0.00000 0.07225 0.07352 2.98587 D18 0.25392 -0.00762 0.00000 -0.06500 -0.06476 0.18916 D19 -0.32197 0.00834 0.00000 0.09660 0.09780 -0.22417 D20 -2.98040 -0.00551 0.00000 -0.04066 -0.04048 -3.02088 D21 -3.11496 -0.00241 0.00000 -0.00695 -0.00603 -3.12099 D22 0.02494 -0.00243 0.00000 -0.01278 -0.01226 0.01268 D23 0.11991 -0.00461 0.00000 -0.03154 -0.03052 0.08939 D24 -3.02338 -0.00462 0.00000 -0.03737 -0.03675 -3.06013 D25 0.38148 -0.01293 0.00000 -0.12254 -0.12319 0.25828 D26 3.10451 -0.00213 0.00000 -0.01692 -0.01695 3.08755 D27 3.01579 0.00175 0.00000 0.02119 0.02165 3.03745 D28 -0.54436 0.01255 0.00000 0.12681 0.12789 -0.41647 D29 -0.22099 0.00902 0.00000 0.07328 0.07254 -0.14845 D30 2.86173 0.01033 0.00000 0.08780 0.08710 2.94883 D31 -2.90895 -0.00532 0.00000 -0.04820 -0.04799 -2.95694 D32 0.17377 -0.00401 0.00000 -0.03368 -0.03342 0.14035 D33 0.00756 0.00103 0.00000 0.00543 0.00499 0.01255 D34 -3.08347 -0.00198 0.00000 -0.01709 -0.01698 -3.10045 D35 -3.07576 -0.00027 0.00000 -0.00891 -0.00941 -3.08517 D36 0.11640 -0.00327 0.00000 -0.03143 -0.03137 0.08502 D37 0.04744 -0.00349 0.00000 -0.02807 -0.02774 0.01970 D38 -3.09240 -0.00347 0.00000 -0.02204 -0.02125 -3.11365 D39 3.13984 -0.00061 0.00000 -0.00630 -0.00644 3.13339 D40 0.00000 -0.00059 0.00000 -0.00027 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.036963 0.000450 NO RMS Force 0.006741 0.000300 NO Maximum Displacement 0.101089 0.001800 NO RMS Displacement 0.025706 0.001200 NO Predicted change in Energy=-1.182554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:21:39 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.002564 0.007569 0.004809 2 47 0 0.003618 -0.006058 2.722141 3 47 0 2.431269 -0.021284 1.324567 4 47 0 2.394037 -0.581723 4.184392 5 47 0 0.003043 -0.026670 5.424519 6 47 0 -2.349579 -0.450673 4.190779 7 47 0 -2.482669 0.004955 1.412008 8 7 0 0.080531 0.153117 -2.259734 9 6 0 -1.072289 0.046067 -2.994799 10 6 0 -1.036876 0.330984 -4.401303 11 6 0 0.173920 0.407630 -5.062695 12 6 0 1.362079 0.382735 -4.301633 13 6 0 1.274358 0.265984 -2.905019 14 1 0 0.220383 0.444516 -6.148480 15 1 0 -1.999970 0.075567 -2.439061 16 1 0 -1.994490 0.172202 -4.944499 17 1 0 2.338653 0.477763 -4.766082 18 1 0 2.167948 0.269695 -2.287274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.717366 0.000000 3 Ag 2.764273 2.801238 0.000000 4 Ag 4.851322 2.860712 2.914460 0.000000 5 Ag 5.419818 2.702457 4.765072 2.750064 0.000000 6 Ag 4.823370 2.809291 5.590711 4.745430 2.690116 7 Ag 2.855976 2.810372 4.914786 5.640263 4.720170 8 N 2.270555 4.985010 4.289942 6.886150 7.686746 9 C 3.186602 5.817532 5.562048 7.996894 8.488023 10 C 4.538596 7.206918 6.703560 9.290767 9.887170 11 C 5.086158 7.797679 6.787983 9.561190 10.497593 12 C 4.531497 7.164493 5.741126 8.602775 9.829171 13 C 3.186116 5.775267 4.394356 7.227174 8.431079 14 H 6.172627 8.884701 7.807139 10.608778 11.584625 15 H 3.160263 5.537059 5.814649 7.975553 8.115318 16 H 5.339566 7.924744 7.676325 10.156979 10.561544 17 H 5.332898 7.858750 6.111762 9.013133 10.466990 18 H 3.164054 5.463936 3.633098 6.531346 8.015384 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.819020 0.000000 8 N 6.919473 4.480361 0.000000 9 C 7.315103 4.627182 1.371413 0.000000 10 C 8.726858 5.999267 2.422097 1.435509 0.000000 11 C 9.629720 7.010092 2.816041 2.441303 1.381789 12 C 9.305483 6.897137 2.421660 2.783399 2.401582 13 C 7.999804 5.728884 1.361747 2.358638 2.754068 14 H 10.691414 8.041187 3.902155 3.431540 2.155508 15 H 6.659874 3.881844 2.089654 1.081807 2.200723 16 H 9.163370 6.377419 3.393234 2.160485 1.112339 17 H 10.152185 7.850955 3.389143 3.867600 3.398353 18 H 7.930456 5.948362 2.090851 3.324114 3.839762 11 12 13 14 15 11 C 0.000000 12 C 1.411226 0.000000 13 C 2.426230 1.404228 0.000000 14 H 1.087404 2.172126 3.415080 0.000000 15 H 3.423378 3.855762 3.312793 4.338880 0.000000 16 H 2.184353 3.424055 3.854041 2.535624 2.507307 17 H 2.186085 1.085560 2.154328 2.529663 4.939680 18 H 3.420254 2.172520 1.086336 4.328104 4.175196 16 17 18 16 H 0.000000 17 H 4.347565 0.000000 18 H 4.939255 2.493376 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 -2.021652 0.058225 0.022690 2 47 0 0.689763 -0.002133 -0.146612 3 47 0 -0.758481 -2.398763 -0.071208 4 47 0 2.132563 -2.432388 0.295953 5 47 0 3.386767 -0.060645 -0.307916 6 47 0 2.238000 2.311425 0.230918 7 47 0 -0.561301 2.511931 -0.034761 8 7 0 -4.292044 0.031779 0.028807 9 6 0 -4.991889 1.198522 0.201148 10 6 0 -6.414759 1.198106 0.011071 11 6 0 -7.107154 0.003308 -0.037761 12 6 0 -6.373343 -1.201364 -0.080711 13 6 0 -4.970413 -1.145848 -0.057008 14 1 0 -8.193747 -0.018957 -0.002133 15 1 0 -4.418429 2.114242 0.147248 16 1 0 -6.924189 2.164741 0.219387 17 1 0 -6.865196 -2.166023 -0.157871 18 1 0 -4.374779 -2.052497 -0.114745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1937187 0.0920240 0.0628368 Leave Link 202 at Wed Jul 16 10:21:51 2008, MaxMem= 1009254400 cpu: 5.7 (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 1856.2057207097 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 10:22:03 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= 4369 LenP2D= 18419. 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= 1146 NPtTot= 218554 NUsed= 226649 NTot= 226681 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:22:20 2008, MaxMem= 1009254400 cpu: 25.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:22:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7573 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= 10031.7849187407 Leave Link 401 at Wed Jul 16 10:22:51 2008, MaxMem= 1009254400 cpu: 37.5 (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. 226648 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119304. IEnd= 434926 IEndB= 434926 NGot=1009254400 MDV= 278350345 LenX= 278350345 Symmetry 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= -1268.84934547004 DIIS: error= 4.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84934547004 IErMin= 1 ErrMin= 4.19D-03 ErrMax= 4.19D-03 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 4.62D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 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=4.72D-04 MaxDP=1.46D-02 OVMax= 1.41D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85004298276 Delta-E= -0.000697512728 Rises=F Damp=T DIIS: error= 3.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85004298276 IErMin= 2 ErrMin= 3.22D-03 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 4.62D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: -0.293D+01 0.393D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D+01 0.384D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=1.28D-02 DE=-6.98D-04 OVMax= 7.00D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85214171794 Delta-E= -0.002098735180 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85214171794 IErMin= 3 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 6.73D-04 BMatP= 2.69D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.198D+01 0.257D+01 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D+01 0.254D+01 0.415D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=4.19D-03 DE=-2.10D-03 OVMax= 5.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85233166885 Delta-E= -0.000189950905 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85233166885 IErMin= 4 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 6.73D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.103D+01 0.133D+01 0.262D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.133D+01 0.262D+00 0.436D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=8.87D-04 DE=-1.90D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85234131081 Delta-E= -0.000009641962 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85234131081 IErMin= 5 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D+00 0.180D+00 0.625D-01 0.233D+00 0.665D+00 Coeff: -0.140D+00 0.180D+00 0.625D-01 0.233D+00 0.665D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=1.92D-04 DE=-9.64D-06 OVMax= 6.63D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85234189262 Delta-E= -0.000000581812 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85234189262 IErMin= 6 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.170D-02 0.160D-01 0.105D+00 0.403D+00 0.477D+00 Coeff: 0.385D-03-0.170D-02 0.160D-01 0.105D+00 0.403D+00 0.477D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=8.81D-05 DE=-5.82D-07 OVMax= 2.73D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85234202383 Delta-E= -0.000000131205 Rises=F Damp=F DIIS: error= 7.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85234202383 IErMin= 7 ErrMin= 7.15D-06 ErrMax= 7.15D-06 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.271D-01-0.120D-02 0.206D-01 0.111D+00 0.235D+00 Coeff-Com: 0.641D+00 Coeff: 0.207D-01-0.271D-01-0.120D-02 0.206D-01 0.111D+00 0.235D+00 Coeff: 0.641D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.67D-05 DE=-1.31D-07 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85234203999 Delta-E= -0.000000016165 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85234203999 IErMin= 8 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.142D-01-0.281D-02-0.369D-02 0.470D-02 0.550D-01 Coeff-Com: 0.340D+00 0.610D+00 Coeff: 0.109D-01-0.142D-01-0.281D-02-0.369D-02 0.470D-02 0.550D-01 Coeff: 0.340D+00 0.610D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=3.54D-05 DE=-1.62D-08 OVMax= 2.05D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85234204598 Delta-E= -0.000000005986 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85234204598 IErMin= 9 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.341D-02-0.127D-02-0.519D-02-0.146D-01-0.721D-02 Coeff-Com: 0.846D-01 0.317D+00 0.627D+00 Coeff: 0.266D-02-0.341D-02-0.127D-02-0.519D-02-0.146D-01-0.721D-02 Coeff: 0.846D-01 0.317D+00 0.627D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=2.13D-05 DE=-5.99D-09 OVMax= 1.56D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85234204898 Delta-E= -0.000000002997 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85234204898 IErMin=10 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.734D-02 0.116D-02-0.294D-03-0.105D-01-0.385D-01 Coeff-Com: -0.175D+00-0.238D+00 0.404D+00 0.105D+01 Coeff: -0.564D-02 0.734D-02 0.116D-02-0.294D-03-0.105D-01-0.385D-01 Coeff: -0.175D+00-0.238D+00 0.404D+00 0.105D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=4.19D-05 DE=-3.00D-09 OVMax= 2.72D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.85234205199 Delta-E= -0.000000003015 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85234205199 IErMin=11 ErrMin= 7.14D-07 ErrMax= 7.14D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 4.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.502D-02 0.102D-02 0.163D-02-0.759D-03-0.185D-01 Coeff-Com: -0.120D+00-0.223D+00-0.115D-01 0.580D+00 0.790D+00 Coeff: -0.386D-02 0.502D-02 0.102D-02 0.163D-02-0.759D-03-0.185D-01 Coeff: -0.120D+00-0.223D+00-0.115D-01 0.580D+00 0.790D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=1.74D-05 DE=-3.02D-09 OVMax= 1.38D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.85234205265 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85234205265 IErMin=12 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03 0.392D-03 0.180D-03 0.108D-02 0.303D-02 0.239D-02 Coeff-Com: -0.106D-01-0.541D-01-0.146D+00 0.113D-01 0.466D+00 0.726D+00 Coeff: -0.308D-03 0.392D-03 0.180D-03 0.108D-02 0.303D-02 0.239D-02 Coeff: -0.106D-01-0.541D-01-0.146D+00 0.113D-01 0.466D+00 0.726D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=8.84D-06 DE=-6.60D-10 OVMax= 6.12D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.85234205274 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85234205274 IErMin=13 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 3.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.372D-03-0.260D-04 0.290D-03 0.140D-02 0.289D-02 Coeff-Com: 0.858D-02 0.172D-02-0.492D-01-0.671D-01 0.792D-01 0.304D+00 Coeff-Com: 0.718D+00 Coeff: 0.283D-03-0.372D-03-0.260D-04 0.290D-03 0.140D-02 0.289D-02 Coeff: 0.858D-02 0.172D-02-0.492D-01-0.671D-01 0.792D-01 0.304D+00 Coeff: 0.718D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=1.45D-06 DE=-8.87D-11 OVMax= 1.29D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.85234205275 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85234205275 IErMin=14 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 4.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.303D-03-0.546D-04-0.812D-04 0.151D-03 0.110D-02 Coeff-Com: 0.754D-02 0.119D-01 0.266D-02-0.375D-01-0.508D-01 0.167D-01 Coeff-Com: 0.375D+00 0.673D+00 Coeff: 0.233D-03-0.303D-03-0.546D-04-0.812D-04 0.151D-03 0.110D-02 Coeff: 0.754D-02 0.119D-01 0.266D-02-0.375D-01-0.508D-01 0.167D-01 Coeff: 0.375D+00 0.673D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=4.69D-07 DE=-1.55D-11 OVMax= 3.87D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.85234205276 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.85234205276 IErMin=15 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04-0.599D-04-0.200D-04-0.103D-03-0.248D-03-0.194D-03 Coeff-Com: 0.159D-02 0.533D-02 0.130D-01-0.242D-02-0.451D-01-0.591D-01 Coeff-Com: 0.421D-01 0.330D+00 0.715D+00 Coeff: 0.466D-04-0.599D-04-0.200D-04-0.103D-03-0.248D-03-0.194D-03 Coeff: 0.159D-02 0.533D-02 0.130D-01-0.242D-02-0.451D-01-0.591D-01 Coeff: 0.421D-01 0.330D+00 0.715D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=2.27D-07 DE=-1.36D-12 OVMax= 1.60D-06 SCF Done: E(UB+HF-LYP) = -1268.85234205 A.U. after 15 cycles Convg = 0.7288D-08 -V/T = 3.0317 S**2 = 0.7573 KE= 6.245267119451D+02 PE=-6.481780526716D+03 EE= 2.732195752008D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 10:26:53 2008, MaxMem= 1009254400 cpu: 920.5 (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= 4369 LenP2D= 18419. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:27:15 2008, MaxMem= 1009254400 cpu: 44.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:27:26 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 10:28:41 2008, MaxMem= 1009254400 cpu: 255.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.24972373D+00 1.79689513D-02 7.05821075D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.002967315 0.000563687 -0.002464307 2 47 0.001806594 -0.001155697 -0.003652699 3 47 0.003326248 0.000091853 0.000836815 4 47 0.002449689 0.000640357 0.000305858 5 47 0.003642017 -0.000151866 0.013305972 6 47 -0.007350892 -0.000489222 0.002506478 7 47 -0.000068522 0.000571399 -0.005401261 8 7 -0.008312838 -0.016019897 -0.004533258 9 6 0.020440541 0.045494746 -0.013853266 10 6 -0.041091366 -0.041178906 0.015891681 11 6 0.019305150 0.001766875 -0.007409950 12 6 0.000827229 0.002469662 0.001462140 13 6 -0.000542190 0.002770218 -0.003359697 14 1 -0.000580829 0.003887924 0.000755980 15 1 -0.002958760 -0.010162234 0.000902243 16 1 0.013674676 0.011731346 0.004452479 17 1 -0.000259867 -0.001607251 -0.000894877 18 1 -0.001339567 0.000777008 0.001149669 ------------------------------------------------------------------- Cartesian Forces: Max 0.045494746 RMS 0.012121093 Leave Link 716 at Wed Jul 16 10:28:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019691842 RMS 0.004335006 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= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41557. Iteration 1 RMS(Cart)= 0.03501841 RMS(Int)= 0.00297927 Iteration 2 RMS(Cart)= 0.00250942 RMS(Int)= 0.00248999 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00248999 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00248999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13508 0.00539 0.03443 0.00000 0.03440 5.16948 R2 5.22372 0.00401 0.03010 0.00000 0.03015 5.25387 R3 5.39701 -0.00065 -0.00338 0.00000 -0.00333 5.39368 R4 4.29073 0.00539 0.03762 0.00000 0.03762 4.32835 R5 5.29357 0.00026 0.00570 0.00000 0.00563 5.29920 R6 5.40596 0.00079 0.01311 0.00000 0.01306 5.41902 R7 5.10690 0.00836 0.06007 0.00000 0.06000 5.16690 R8 5.30879 0.00247 0.02485 0.00000 0.02477 5.33356 R9 5.31083 0.00110 0.01356 0.00000 0.01350 5.32433 R10 5.50753 0.00147 0.01374 0.00000 0.01379 5.52132 R11 5.19687 0.00214 0.01681 0.00000 0.01687 5.21374 R12 5.08358 0.00602 0.04077 0.00000 0.04086 5.12445 R13 5.32718 0.00455 0.03679 0.00000 0.03685 5.36402 R14 2.59159 -0.00827 -0.01549 0.00000 -0.01478 2.57681 R15 2.57333 0.00014 0.00005 0.00000 -0.00034 2.57299 R16 2.71272 -0.01766 -0.04209 0.00000 -0.04113 2.67159 R17 2.04432 0.00272 0.01061 0.00000 0.01061 2.05493 R18 2.61120 0.01969 0.04817 0.00000 0.04857 2.65977 R19 2.10202 -0.01562 -0.05362 0.00000 -0.05362 2.04839 R20 2.66683 -0.00063 0.00634 0.00000 0.00568 2.67251 R21 2.05490 -0.00065 -0.00237 0.00000 -0.00237 2.05253 R22 2.65361 -0.00087 -0.00062 0.00000 -0.00162 2.65199 R23 2.05141 0.00001 0.00029 0.00000 0.00029 2.05170 R24 2.05288 -0.00045 -0.00170 0.00000 -0.00170 2.05118 A1 2.12857 -0.00125 -0.00625 0.00000 -0.00626 2.12231 A2 2.03384 0.00186 0.00722 0.00000 0.00720 2.04103 A3 2.11924 -0.00061 -0.00108 0.00000 -0.00105 2.11819 A4 2.10886 0.00058 0.00375 0.00000 0.00374 2.11260 A5 2.12145 -0.00019 -0.00162 0.00000 -0.00157 2.11987 A6 2.09329 -0.00023 -0.00157 0.00000 -0.00156 2.09173 A7 2.97344 0.00082 0.00655 0.00000 0.00657 2.98002 A8 2.13428 -0.00058 -0.00380 0.00000 -0.00376 2.13053 A9 1.98327 0.00011 0.00150 0.00000 0.00138 1.98465 A10 2.93298 0.00102 0.00655 0.00000 0.00653 2.93951 A11 2.05557 0.00082 0.00536 0.00000 0.00531 2.06088 A12 2.04797 0.00078 0.00489 0.00000 0.00483 2.05279 A13 1.99850 0.00131 0.00930 0.00000 0.00925 2.00776 A14 2.11968 -0.00161 -0.00562 0.00000 -0.00576 2.11391 A15 2.05769 0.00045 0.00400 0.00000 0.00389 2.06158 A16 2.03169 0.00108 0.00683 0.00000 0.00677 2.03846 A17 2.09521 0.00105 0.00604 0.00000 0.00571 2.10092 A18 2.10369 0.00002 0.00360 0.00000 0.00349 2.10718 A19 2.08224 -0.00098 -0.00722 0.00000 -0.00767 2.07456 A20 2.08166 0.01018 0.05614 0.00000 0.04634 2.12800 A21 2.03015 -0.00371 0.00875 0.00000 -0.00351 2.02664 A22 2.11657 -0.00303 0.01394 0.00000 0.00232 2.11888 A23 2.09625 -0.00566 -0.01507 0.00000 -0.02061 2.07563 A24 2.01407 0.00848 0.05638 0.00000 0.05002 2.06409 A25 2.12768 -0.00050 0.01105 0.00000 0.00409 2.13177 A26 2.06990 -0.00070 0.00433 0.00000 0.00340 2.07330 A27 2.11444 -0.00010 -0.00228 0.00000 -0.00199 2.11245 A28 2.09799 0.00084 -0.00113 0.00000 -0.00080 2.09719 A29 2.07743 -0.00176 0.00001 0.00000 -0.00240 2.07503 A30 2.12366 0.00010 -0.00281 0.00000 -0.00195 2.12172 A31 2.08174 0.00170 0.00384 0.00000 0.00470 2.08644 A32 2.13288 0.00070 0.00591 0.00000 0.00393 2.13681 A33 2.03976 -0.00203 -0.01286 0.00000 -0.01188 2.02788 A34 2.11052 0.00133 0.00692 0.00000 0.00783 2.11835 A35 3.14219 0.00005 0.00085 0.00000 0.00093 3.14312 A36 3.13898 0.00033 -0.00370 0.00000 -0.00374 3.13524 A37 3.11795 0.00072 0.00060 0.00000 0.00064 3.11859 A38 3.26636 -0.00118 -0.00349 0.00000 -0.00352 3.26283 D1 2.81428 0.00112 0.02087 0.00000 0.02092 2.83520 D2 -0.29343 -0.00006 -0.01257 0.00000 -0.01262 -0.30605 D3 0.05734 -0.00004 0.01113 0.00000 0.01119 0.06853 D4 -3.05036 -0.00122 -0.02230 0.00000 -0.02236 -3.07272 D5 0.20510 0.00020 0.00172 0.00000 0.00178 0.20688 D6 -2.99539 0.00016 -0.00032 0.00000 -0.00029 -2.99568 D7 -0.16811 -0.00027 -0.00048 0.00000 -0.00050 -0.16862 D8 3.03523 -0.00032 0.00140 0.00000 0.00139 3.03662 D9 3.03411 0.00078 0.01842 0.00000 0.01851 3.05262 D10 -0.03819 -0.00066 -0.01580 0.00000 -0.01585 -0.05405 D11 -0.16604 0.00072 0.01621 0.00000 0.01626 -0.14979 D12 3.04484 -0.00072 -0.01801 0.00000 -0.01811 3.02674 D13 -0.41029 0.00004 0.00582 0.00000 0.00600 -0.40429 D14 0.63499 -0.00179 -0.02451 0.00000 -0.02451 0.61049 D15 -0.61701 0.00202 0.02827 0.00000 0.02822 -0.58878 D16 0.35110 -0.00025 -0.01084 0.00000 -0.01099 0.34010 D17 2.98587 0.00474 0.10407 0.00000 0.10786 3.09372 D18 0.18916 -0.00499 -0.09167 0.00000 -0.08999 0.09916 D19 -0.22417 0.00621 0.13844 0.00000 0.14202 -0.08215 D20 -3.02088 -0.00353 -0.05730 0.00000 -0.05583 -3.07671 D21 -3.12099 -0.00125 -0.00854 0.00000 -0.00526 -3.12625 D22 0.01268 -0.00127 -0.01736 0.00000 -0.01545 -0.00277 D23 0.08939 -0.00276 -0.04321 0.00000 -0.03963 0.04975 D24 -3.06013 -0.00279 -0.05202 0.00000 -0.04982 -3.10995 D25 0.25828 -0.00859 -0.17439 0.00000 -0.17571 0.08257 D26 3.08755 -0.00082 -0.02400 0.00000 -0.02350 3.06405 D27 3.03745 0.00168 0.03065 0.00000 0.03198 3.06943 D28 -0.41647 0.00946 0.18104 0.00000 0.18419 -0.23228 D29 -0.14845 0.00562 0.10268 0.00000 0.09980 -0.04865 D30 2.94883 0.00677 0.12330 0.00000 0.12053 3.06936 D31 -2.95694 -0.00421 -0.06793 0.00000 -0.06670 -3.02364 D32 0.14035 -0.00306 -0.04731 0.00000 -0.04597 0.09438 D33 0.01255 0.00027 0.00706 0.00000 0.00552 0.01806 D34 -3.10045 -0.00127 -0.02404 0.00000 -0.02366 -3.12410 D35 -3.08517 -0.00083 -0.01332 0.00000 -0.01500 -3.10016 D36 0.08502 -0.00238 -0.04441 0.00000 -0.04417 0.04085 D37 0.01970 -0.00190 -0.03927 0.00000 -0.03807 -0.01837 D38 -3.11365 -0.00186 -0.03008 0.00000 -0.02728 -3.14093 D39 3.13339 -0.00042 -0.00912 0.00000 -0.00961 3.12378 D40 0.00004 -0.00038 0.00006 0.00000 0.00119 0.00123 Item Value Threshold Converged? Maximum Force 0.019692 0.000450 NO RMS Force 0.004335 0.000300 NO Maximum Displacement 0.141525 0.001800 NO RMS Displacement 0.034506 0.001200 NO Predicted change in Energy=-8.920901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:29:03 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.006341 0.016903 0.009108 2 47 0 0.007317 -0.014002 2.744505 3 47 0 2.440420 -0.051209 1.350855 4 47 0 2.392221 -0.623280 4.215653 5 47 0 0.004112 -0.062270 5.478286 6 47 0 -2.367804 -0.421110 4.213857 7 47 0 -2.476726 0.046558 1.416248 8 7 0 0.084237 0.172550 -2.274731 9 6 0 -1.062378 0.106844 -3.009804 10 6 0 -1.058759 0.256092 -4.415645 11 6 0 0.173840 0.378145 -5.084095 12 6 0 1.363307 0.407107 -4.319647 13 6 0 1.275220 0.291156 -2.923852 14 1 0 0.220504 0.427451 -6.168124 15 1 0 -1.991523 0.075807 -2.445700 16 1 0 -1.992880 0.120649 -4.948607 17 1 0 2.337018 0.515970 -4.787413 18 1 0 2.162061 0.309012 -2.298257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.735572 0.000000 3 Ag 2.780227 2.804218 0.000000 4 Ag 4.878245 2.867623 2.921756 0.000000 5 Ag 5.469751 2.734208 4.792849 2.758992 0.000000 6 Ag 4.848539 2.822398 5.608264 4.764316 2.711740 7 Ag 2.854215 2.817517 4.918552 5.656146 4.760940 8 N 2.290462 5.023291 4.329727 6.934351 7.756986 9 C 3.203760 5.854137 5.595527 8.042049 8.556498 10 C 4.557422 7.244117 6.752127 9.337123 9.955949 11 C 5.108745 7.840184 6.835957 9.612979 10.572921 12 C 4.553212 7.205435 5.790062 8.658620 9.902889 13 C 3.207417 5.816440 4.443875 7.283983 8.505089 14 H 6.194563 8.926101 7.854437 10.660357 11.658709 15 H 3.165599 5.562523 5.837130 8.004971 8.172587 16 H 5.346642 7.950024 7.704992 10.186569 10.617981 17 H 5.356094 7.901783 6.165283 9.075028 10.543310 18 H 3.171182 5.493334 3.677399 6.584312 8.078936 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.838519 0.000000 8 N 6.961804 4.494189 0.000000 9 C 7.359629 4.646929 1.363590 0.000000 10 C 8.754456 6.005457 2.428360 1.413746 0.000000 11 C 9.672160 7.027796 2.818301 2.429923 1.407488 12 C 9.350285 6.912044 2.423369 2.773049 2.428668 13 C 8.045236 5.742246 1.361566 2.346427 2.770223 14 H 10.733355 8.058711 3.904106 3.423968 2.176479 15 H 6.688663 3.892419 2.085035 1.087422 2.187060 16 H 9.186120 6.383649 3.386254 2.150577 1.083962 17 H 10.199820 7.866250 3.392127 3.857871 3.425938 18 H 7.966203 5.948511 2.082433 3.308199 3.854844 11 12 13 14 15 11 C 0.000000 12 C 1.414232 0.000000 13 C 2.426367 1.403371 0.000000 14 H 1.086152 2.173311 3.414133 0.000000 15 H 3.426563 3.856984 3.308566 4.344324 0.000000 16 H 2.186169 3.426608 3.848269 2.545666 2.503308 17 H 2.187774 1.085711 2.156576 2.528602 4.941015 18 H 3.423258 2.175695 1.085438 4.331228 4.162738 16 17 18 16 H 0.000000 17 H 4.350894 0.000000 18 H 4.931873 2.503865 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 -2.037416 0.051440 0.016007 2 47 0 0.692909 -0.002428 -0.144536 3 47 0 -0.745474 -2.408664 -0.075833 4 47 0 2.152495 -2.431255 0.295546 5 47 0 3.422914 -0.052582 -0.287540 6 47 0 2.236411 2.331770 0.222958 7 47 0 -0.584009 2.507139 -0.044756 8 7 0 -4.327681 0.021448 0.018439 9 6 0 -5.032236 1.179498 0.166424 10 6 0 -6.444811 1.206862 0.115835 11 6 0 -7.145799 -0.008829 0.007507 12 6 0 -6.410294 -1.211310 -0.107053 13 6 0 -5.008279 -1.153116 -0.086676 14 1 0 -8.231375 -0.033449 0.032902 15 1 0 -4.447994 2.096488 0.183075 16 1 0 -6.947399 2.146713 0.313469 17 1 0 -6.904786 -2.172455 -0.209255 18 1 0 -4.404151 -2.050825 -0.172254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1929452 0.0908051 0.0621637 Leave Link 202 at Wed Jul 16 10:29:14 2008, MaxMem= 1009254400 cpu: 2.2 (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 1847.8380499570 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 10:29:25 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= 4360 LenP2D= 18380. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:29:42 2008, MaxMem= 1009254400 cpu: 24.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:29:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7573 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= 10042.0030398525 Leave Link 401 at Wed Jul 16 10:30:13 2008, MaxMem= 1009254400 cpu: 37.5 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.85570870640 DIIS: error= 5.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85570870640 IErMin= 1 ErrMin= 5.39D-03 ErrMax= 5.39D-03 EMaxC= 1.00D-01 BMatC= 8.89D-03 BMatP= 8.89D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 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=6.70D-04 MaxDP=2.15D-02 OVMax= 1.94D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85703321785 Delta-E= -0.001324511446 Rises=F Damp=T DIIS: error= 4.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85703321785 IErMin= 2 ErrMin= 4.15D-03 ErrMax= 4.15D-03 EMaxC= 1.00D-01 BMatC= 5.17D-03 BMatP= 8.89D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.15D-02 Coeff-Com: -0.288D+01 0.388D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.276D+01 0.376D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.46D-04 MaxDP=1.84D-02 DE=-1.32D-03 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.86098433183 Delta-E= -0.003951113981 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86098433183 IErMin= 3 ErrMin= 2.06D-03 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 5.17D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: -0.193D+01 0.251D+01 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D+01 0.246D+01 0.433D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=5.97D-03 DE=-3.95D-03 OVMax= 7.26D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86136780000 Delta-E= -0.000383468168 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86136780000 IErMin= 4 ErrMin= 4.52D-04 ErrMax= 4.52D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: -0.103D+01 0.133D+01 0.273D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D+01 0.132D+01 0.272D+00 0.427D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.26D-03 DE=-3.83D-04 OVMax= 1.94D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86138660225 Delta-E= -0.000018802255 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86138660225 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.148D+00 0.190D+00 0.664D-01 0.241D+00 0.651D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.318D-02 0.997D+00 Coeff: -0.148D+00 0.190D+00 0.663D-01 0.240D+00 0.651D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=3.24D-04 DE=-1.88D-05 OVMax= 8.73D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86138779701 Delta-E= -0.000001194762 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86138779701 IErMin= 6 ErrMin= 5.33D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 4.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.572D-02 0.159D-01 0.109D+00 0.400D+00 0.477D+00 Coeff: 0.348D-02-0.572D-02 0.159D-01 0.109D+00 0.400D+00 0.477D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=1.12D-04 DE=-1.19D-06 OVMax= 3.55D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86138806702 Delta-E= -0.000000270003 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86138806702 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.276D-01-0.734D-03 0.243D-01 0.117D+00 0.236D+00 Coeff-Com: 0.630D+00 Coeff: 0.210D-01-0.276D-01-0.734D-03 0.243D-01 0.117D+00 0.236D+00 Coeff: 0.630D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=5.46D-05 DE=-2.70D-07 OVMax= 3.72D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86138809772 Delta-E= -0.000000030700 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86138809772 IErMin= 8 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 5.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.142D-01-0.276D-02-0.331D-02 0.449D-02 0.524D-01 Coeff-Com: 0.338D+00 0.615D+00 Coeff: 0.109D-01-0.142D-01-0.276D-02-0.331D-02 0.449D-02 0.524D-01 Coeff: 0.338D+00 0.615D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=5.31D-05 DE=-3.07D-08 OVMax= 2.94D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86138810981 Delta-E= -0.000000012094 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86138810981 IErMin= 9 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.381D-02-0.138D-02-0.542D-02-0.146D-01-0.672D-02 Coeff-Com: 0.955D-01 0.336D+00 0.598D+00 Coeff: 0.297D-02-0.381D-02-0.138D-02-0.542D-02-0.146D-01-0.672D-02 Coeff: 0.955D-01 0.336D+00 0.598D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=2.94D-05 DE=-1.21D-08 OVMax= 2.09D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86138811574 Delta-E= -0.000000005933 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86138811574 IErMin=10 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.752D-02 0.118D-02-0.361D-03-0.964D-02-0.380D-01 Coeff-Com: -0.178D+00-0.257D+00 0.341D+00 0.114D+01 Coeff: -0.577D-02 0.752D-02 0.118D-02-0.361D-03-0.964D-02-0.380D-01 Coeff: -0.178D+00-0.257D+00 0.341D+00 0.114D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=6.24D-05 DE=-5.93D-09 OVMax= 4.04D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86138812209 Delta-E= -0.000000006345 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86138812209 IErMin=11 ErrMin= 9.97D-07 ErrMax= 9.97D-07 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.569D-02 0.115D-02 0.165D-02-0.815D-03-0.204D-01 Coeff-Com: -0.136D+00-0.255D+00-0.896D-02 0.691D+00 0.726D+00 Coeff: -0.438D-02 0.569D-02 0.115D-02 0.165D-02-0.815D-03-0.204D-01 Coeff: -0.136D+00-0.255D+00-0.896D-02 0.691D+00 0.726D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=2.45D-05 DE=-6.35D-09 OVMax= 1.92D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86138812338 Delta-E= -0.000000001289 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86138812338 IErMin=12 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.517D-03 0.201D-03 0.104D-02 0.262D-02 0.182D-02 Coeff-Com: -0.136D-01-0.549D-01-0.129D+00 0.200D-01 0.393D+00 0.778D+00 Coeff: -0.404D-03 0.517D-03 0.201D-03 0.104D-02 0.262D-02 0.182D-02 Coeff: -0.136D-01-0.549D-01-0.129D+00 0.200D-01 0.393D+00 0.778D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.25D-05 DE=-1.29D-09 OVMax= 8.85D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86138812358 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86138812358 IErMin=13 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.232D-03 0.531D-06 0.330D-03 0.125D-02 0.234D-02 Coeff-Com: 0.528D-02-0.333D-02-0.473D-01-0.524D-01 0.925D-01 0.331D+00 Coeff-Com: 0.671D+00 Coeff: 0.176D-03-0.232D-03 0.531D-06 0.330D-03 0.125D-02 0.234D-02 Coeff: 0.528D-02-0.333D-02-0.473D-01-0.524D-01 0.925D-01 0.331D+00 Coeff: 0.671D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=1.38D-06 DE=-2.03D-10 OVMax= 1.18D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86138812359 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86138812359 IErMin=14 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.199D-03-0.348D-04-0.268D-04 0.162D-03 0.788D-03 Coeff-Com: 0.512D-02 0.686D-02-0.194D-02-0.270D-01-0.181D-01 0.355D-01 Coeff-Com: 0.306D+00 0.693D+00 Coeff: 0.153D-03-0.199D-03-0.348D-04-0.268D-04 0.162D-03 0.788D-03 Coeff: 0.512D-02 0.686D-02-0.194D-02-0.270D-01-0.181D-01 0.355D-01 Coeff: 0.306D+00 0.693D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.60D-07 DE=-4.09D-12 OVMax= 2.56D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86138812357 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86138812359 IErMin=15 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.363D-04-0.142D-04-0.728D-04-0.175D-03-0.180D-03 Coeff-Com: 0.104D-02 0.357D-02 0.908D-02-0.842D-03-0.284D-01-0.512D-01 Coeff-Com: 0.118D-01 0.302D+00 0.753D+00 Coeff: 0.284D-04-0.363D-04-0.142D-04-0.728D-04-0.175D-03-0.180D-03 Coeff: 0.104D-02 0.357D-02 0.908D-02-0.842D-03-0.284D-01-0.512D-01 Coeff: 0.118D-01 0.302D+00 0.753D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=2.35D-07 DE= 1.14D-11 OVMax= 1.29D-06 SCF Done: E(UB+HF-LYP) = -1268.86138812 A.U. after 15 cycles Convg = 0.6350D-08 -V/T = 3.0317 S**2 = 0.7573 KE= 6.245402367453D+02 PE=-6.465129681090D+03 EE= 2.723890006264D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 10:34:14 2008, MaxMem= 1009254400 cpu: 915.6 (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= 4360 LenP2D= 18380. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:34:35 2008, MaxMem= 1009254400 cpu: 41.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:34:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:36:00 2008, MaxMem= 1009254400 cpu: 254.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.24991409D+00 1.76946900D-02 6.66711579D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.002156954 0.000733967 -0.002227407 2 47 0.001245813 -0.001283102 -0.002236199 3 47 0.002240756 0.000002678 0.000624831 4 47 0.001500574 0.000857622 0.000155454 5 47 0.002598592 -0.000657182 0.009422912 6 47 -0.005125473 0.000108145 0.002004815 7 47 0.000452428 0.000406268 -0.004223187 8 7 -0.002808408 -0.005950217 -0.005148867 9 6 0.003161658 0.017712475 -0.002731984 10 6 0.001201406 -0.016375160 0.006600653 11 6 0.003791800 0.000054814 0.003139767 12 6 -0.004165484 0.000130291 -0.002069873 13 6 -0.000557193 0.002757443 0.000746155 14 1 -0.000862950 0.001550721 -0.000269110 15 1 0.000868823 -0.005213537 -0.001096061 16 1 -0.001052128 0.005859815 -0.002458114 17 1 -0.000421866 -0.000676233 -0.000567066 18 1 0.000088607 -0.000018809 0.000333280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017712475 RMS 0.004334814 Leave Link 716 at Wed Jul 16 10:36:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005966053 RMS 0.001693648 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 Eigenvalues --- 0.00230 0.00609 0.01196 0.01692 0.01940 Eigenvalues --- 0.02002 0.02087 0.02114 0.02196 0.02302 Eigenvalues --- 0.02546 0.02807 0.03366 0.06363 0.06873 Eigenvalues --- 0.06993 0.07749 0.07926 0.08250 0.08905 Eigenvalues --- 0.09571 0.09748 0.10790 0.11554 0.12133 Eigenvalues --- 0.12966 0.15490 0.15848 0.15982 0.15999 Eigenvalues --- 0.16012 0.17762 0.21550 0.22001 0.23366 Eigenvalues --- 0.24767 0.24970 0.30429 0.35012 0.35166 Eigenvalues --- 0.35343 0.35549 0.36290 0.42464 0.43529 Eigenvalues --- 0.46595 0.49493 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 --- 1000.000001000.00000 RFO step: Lambda=-2.97402570D-03. Quartic linear search produced a step of 0.58082. Iteration 1 RMS(Cart)= 0.03329543 RMS(Int)= 0.00267795 Iteration 2 RMS(Cart)= 0.00148453 RMS(Int)= 0.00183152 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00183150 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16948 0.00408 0.01998 0.03367 0.05339 5.22287 R2 5.25387 0.00284 0.01751 0.02469 0.04256 5.29643 R3 5.39368 -0.00078 -0.00193 -0.01353 -0.01511 5.37857 R4 4.32835 0.00347 0.02185 0.02530 0.04715 4.37549 R5 5.29920 0.00012 0.00327 0.00663 0.00953 5.30873 R6 5.41902 0.00034 0.00759 0.01039 0.01762 5.43664 R7 5.16690 0.00597 0.03485 0.05860 0.09285 5.25975 R8 5.33356 0.00166 0.01439 0.02291 0.03685 5.37041 R9 5.32433 0.00062 0.00784 0.01171 0.01919 5.34353 R10 5.52132 0.00105 0.00801 0.00891 0.01729 5.53861 R11 5.21374 0.00138 0.00980 0.00883 0.01906 5.23280 R12 5.12445 0.00417 0.02373 0.02934 0.05355 5.17800 R13 5.36402 0.00349 0.02140 0.03676 0.05858 5.42260 R14 2.57681 -0.00302 -0.00859 0.00007 -0.00808 2.56873 R15 2.57299 -0.00087 -0.00020 -0.00149 -0.00236 2.57062 R16 2.67159 -0.00554 -0.02389 0.00125 -0.02154 2.65006 R17 2.05493 -0.00116 0.00616 -0.00881 -0.00265 2.05228 R18 2.65977 -0.00129 0.02821 -0.02459 0.00428 2.66405 R19 2.04839 0.00138 -0.03115 0.03395 0.00280 2.05119 R20 2.67251 -0.00487 0.00330 -0.01698 -0.01412 2.65839 R21 2.05253 0.00030 -0.00137 0.00229 0.00092 2.05345 R22 2.65199 0.00020 -0.00094 0.00241 0.00037 2.65236 R23 2.05170 -0.00020 0.00017 -0.00089 -0.00072 2.05097 R24 2.05118 0.00026 -0.00099 0.00182 0.00083 2.05201 A1 2.12231 -0.00095 -0.00363 -0.00447 -0.00829 2.11402 A2 2.04103 0.00149 0.00418 0.00714 0.01132 2.05236 A3 2.11819 -0.00054 -0.00061 -0.00205 -0.00254 2.11565 A4 2.11260 0.00043 0.00217 0.00472 0.00692 2.11953 A5 2.11987 -0.00012 -0.00091 -0.00011 -0.00099 2.11889 A6 2.09173 -0.00013 -0.00091 -0.00008 -0.00111 2.09062 A7 2.98002 0.00077 0.00382 0.01134 0.01517 2.99518 A8 2.13053 -0.00052 -0.00218 -0.00701 -0.00889 2.12164 A9 1.98465 0.00013 0.00080 0.00602 0.00612 1.99077 A10 2.93951 0.00092 0.00380 0.00928 0.01296 2.95247 A11 2.06088 0.00065 0.00309 0.00693 0.00969 2.07057 A12 2.05279 0.00059 0.00280 0.00784 0.01027 2.06307 A13 2.00776 0.00099 0.00537 0.01426 0.01911 2.02687 A14 2.11391 -0.00110 -0.00335 0.00486 0.00017 2.11408 A15 2.06158 0.00030 0.00226 0.00817 0.00957 2.07115 A16 2.03846 0.00085 0.00393 0.01039 0.01388 2.05234 A17 2.10092 0.00075 0.00332 0.00083 0.00381 2.10473 A18 2.10718 -0.00015 0.00203 -0.00270 -0.00099 2.10620 A19 2.07456 -0.00058 -0.00446 0.00201 -0.00235 2.07222 A20 2.12800 0.00148 0.02692 -0.01124 0.01062 2.13862 A21 2.02664 -0.00029 -0.00204 0.01128 0.00116 2.02780 A22 2.11888 -0.00066 0.00134 0.00462 -0.00212 2.11676 A23 2.07563 -0.00011 -0.01197 0.01130 -0.00472 2.07091 A24 2.06409 0.00272 0.02905 0.00758 0.02904 2.09314 A25 2.13177 -0.00202 0.00238 -0.00749 -0.01266 2.11911 A26 2.07330 0.00039 0.00198 -0.00048 0.00204 2.07534 A27 2.11245 -0.00100 -0.00116 -0.00566 -0.00743 2.10502 A28 2.09719 0.00062 -0.00047 0.00665 0.00556 2.10275 A29 2.07503 -0.00003 -0.00140 0.00332 0.00084 2.07587 A30 2.12172 -0.00067 -0.00113 -0.00559 -0.00629 2.11543 A31 2.08644 0.00070 0.00273 0.00227 0.00544 2.09187 A32 2.13681 -0.00096 0.00228 -0.00443 -0.00347 2.13334 A33 2.02788 0.00025 -0.00690 0.00564 -0.00078 2.02710 A34 2.11835 0.00072 0.00455 -0.00068 0.00436 2.12271 A35 3.14312 0.00004 0.00054 0.00119 0.00180 3.14492 A36 3.13524 0.00025 -0.00217 -0.00690 -0.00906 3.12618 A37 3.11859 0.00063 0.00037 0.00064 0.00110 3.11970 A38 3.26283 -0.00100 -0.00205 -0.00325 -0.00538 3.25746 D1 2.83520 0.00070 0.01215 0.01834 0.03052 2.86572 D2 -0.30605 0.00032 -0.00733 0.01421 0.00674 -0.29931 D3 0.06853 -0.00038 0.00650 -0.01376 -0.00714 0.06139 D4 -3.07272 -0.00077 -0.01299 -0.01789 -0.03093 -3.10365 D5 0.20688 0.00019 0.00103 -0.02751 -0.02624 0.18064 D6 -2.99568 0.00010 -0.00017 -0.01630 -0.01637 -3.01204 D7 -0.16862 -0.00025 -0.00029 0.03170 0.03124 -0.13738 D8 3.03662 -0.00023 0.00081 0.01968 0.02054 3.05717 D9 3.05262 0.00040 0.01075 -0.00011 0.01083 3.06345 D10 -0.05405 -0.00021 -0.00921 -0.00510 -0.01436 -0.06841 D11 -0.14979 0.00029 0.00944 0.01098 0.02049 -0.12929 D12 3.02674 -0.00032 -0.01052 0.00599 -0.00470 3.02204 D13 -0.40429 0.00017 0.00348 0.03914 0.04324 -0.36105 D14 0.61049 -0.00158 -0.01423 -0.06620 -0.08072 0.52977 D15 -0.58878 0.00177 0.01639 0.07462 0.09095 -0.49783 D16 0.34010 -0.00032 -0.00638 -0.05079 -0.05774 0.28237 D17 3.09372 0.00196 0.06264 0.00291 0.06707 -3.12239 D18 0.09916 -0.00194 -0.05227 -0.03280 -0.08397 0.01519 D19 -0.08215 0.00257 0.08249 0.00771 0.09180 0.00965 D20 -3.07671 -0.00133 -0.03243 -0.02799 -0.05924 -3.13595 D21 -3.12625 -0.00048 -0.00305 -0.02295 -0.02460 3.13233 D22 -0.00277 -0.00012 -0.00897 0.01003 0.00186 -0.00091 D23 0.04975 -0.00110 -0.02302 -0.02785 -0.04945 0.00030 D24 -3.10995 -0.00074 -0.02894 0.00513 -0.02299 -3.13295 D25 0.08257 -0.00294 -0.10206 0.00587 -0.09665 -0.01408 D26 3.06405 0.00086 -0.01365 0.08258 0.07098 3.13503 D27 3.06943 0.00120 0.01858 0.04390 0.06229 3.13172 D28 -0.23228 0.00501 0.10698 0.12061 0.22992 -0.00235 D29 -0.04865 0.00177 0.05796 0.00060 0.05712 0.00846 D30 3.06936 0.00253 0.07001 0.02563 0.09379 -3.12003 D31 -3.02364 -0.00265 -0.03874 -0.08075 -0.11712 -3.14076 D32 0.09438 -0.00188 -0.02670 -0.05573 -0.08045 0.01393 D33 0.01806 -0.00030 0.00320 -0.02025 -0.01730 0.00076 D34 -3.12410 -0.00040 -0.01374 0.00143 -0.01211 -3.13621 D35 -3.10016 -0.00104 -0.00871 -0.04488 -0.05375 3.12928 D36 0.04085 -0.00113 -0.02565 -0.02320 -0.04855 -0.00770 D37 -0.01837 -0.00008 -0.02211 0.03473 0.01298 -0.00539 D38 -3.14093 -0.00045 -0.01584 0.00001 -0.01486 3.12740 D39 3.12378 0.00001 -0.00558 0.01350 0.00786 3.13165 D40 0.00123 -0.00036 0.00069 -0.02122 -0.01998 -0.01875 Item Value Threshold Converged? Maximum Force 0.005966 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.150254 0.001800 NO RMS Displacement 0.033644 0.001200 NO Predicted change in Energy=-2.948804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:36:22 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 0.011520 0.020700 0.012390 2 47 0 0.011100 -0.023828 2.775855 3 47 0 2.452524 -0.067971 1.386809 4 47 0 2.401445 -0.604818 4.267678 5 47 0 0.001426 -0.111561 5.557796 6 47 0 -2.391388 -0.383440 4.250681 7 47 0 -2.465912 0.039211 1.413439 8 7 0 0.085897 0.182955 -2.296132 9 6 0 -1.057521 0.139231 -3.029899 10 6 0 -1.058102 0.211108 -4.430406 11 6 0 0.174244 0.350743 -5.100656 12 6 0 1.358404 0.402456 -4.342983 13 6 0 1.274551 0.312445 -2.944818 14 1 0 0.209107 0.429611 -6.183867 15 1 0 -1.982809 0.040681 -2.469926 16 1 0 -1.996204 0.166068 -4.974579 17 1 0 2.326808 0.514285 -4.820082 18 1 0 2.161439 0.334497 -2.318662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.763824 0.000000 3 Ag 2.802747 2.809261 0.000000 4 Ag 4.920416 2.876949 2.930908 0.000000 5 Ag 5.546993 2.783341 4.838070 2.769079 0.000000 6 Ag 4.888804 2.841897 5.636024 4.797973 2.740078 7 Ag 2.846217 2.827674 4.919676 5.679139 4.825576 8 N 2.315411 5.076751 4.384967 7.004709 7.859902 9 C 3.226828 5.905533 5.645410 8.110036 8.656372 10 C 4.573705 7.288936 6.800174 9.396321 10.049423 11 C 5.126270 7.887100 6.888620 9.676735 10.669874 12 C 4.574834 7.257741 5.852257 8.731896 10.006550 13 C 3.228845 5.868176 4.505034 7.357401 8.607850 14 H 6.212877 8.973373 7.911740 10.728987 11.755962 15 H 3.184280 5.612313 5.878638 8.064345 8.270713 16 H 5.377913 8.008406 7.766158 10.264156 10.723737 17 H 5.381168 7.959292 6.235408 9.156710 10.653612 18 H 3.186601 5.541341 3.738613 6.657311 8.179439 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.869517 0.000000 8 N 7.022713 4.504809 0.000000 9 C 7.420191 4.662277 1.359313 0.000000 10 C 8.802977 6.013485 2.421704 1.402350 0.000000 11 C 9.724659 7.035689 2.810928 2.418681 1.409756 12 C 9.409019 6.920531 2.420136 2.762277 2.425646 13 C 8.105465 5.749793 1.360316 2.340043 2.767401 14 H 10.784406 8.063944 3.897500 3.411184 2.174440 15 H 6.746360 3.913300 2.080863 1.086020 2.174306 16 H 9.250057 6.406520 3.392567 2.159543 1.085444 17 H 10.263821 7.877351 3.391429 3.846960 3.420728 18 H 8.024957 5.952156 2.081190 3.302377 3.852289 11 12 13 14 15 11 C 0.000000 12 C 1.406762 0.000000 13 C 2.420698 1.403567 0.000000 14 H 1.086637 2.170363 3.411794 0.000000 15 H 3.416103 3.847458 3.302994 4.330025 0.000000 16 H 2.181936 3.421723 3.852168 2.528879 2.507826 17 H 2.176925 1.085327 2.159769 2.520265 4.931565 18 H 3.418874 2.178844 1.085877 4.331334 4.157404 16 17 18 16 H 0.000000 17 H 4.339765 0.000000 18 H 4.936422 2.513319 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 -2.062379 0.043448 0.010167 2 47 0 0.697096 -0.002536 -0.137835 3 47 0 -0.730174 -2.421206 -0.067967 4 47 0 2.181360 -2.433357 0.268242 5 47 0 3.478156 -0.040877 -0.243773 6 47 0 2.237116 2.363617 0.187798 7 47 0 -0.620704 2.497134 -0.033933 8 7 0 -4.377570 0.011658 0.006954 9 6 0 -5.085441 1.165043 0.134834 10 6 0 -6.487319 1.190631 0.160694 11 6 0 -7.188133 -0.025839 0.032354 12 6 0 -6.457719 -1.220090 -0.106339 13 6 0 -5.055372 -1.161803 -0.111503 14 1 0 -8.274662 -0.040636 0.028121 15 1 0 -4.503099 2.077676 0.220971 16 1 0 -7.009760 2.135690 0.270725 17 1 0 -6.959107 -2.176764 -0.212739 18 1 0 -4.448630 -2.057711 -0.202833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1920982 0.0891264 0.0611973 Leave Link 202 at Wed Jul 16 10:36:33 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 1836.7300154932 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 10:36:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4352 LenP2D= 18334. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:37:01 2008, MaxMem= 1009254400 cpu: 23.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:37:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7573 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= 10056.3195193671 Leave Link 401 at Wed Jul 16 10:37:32 2008, MaxMem= 1009254400 cpu: 37.4 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86239566546 DIIS: error= 3.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86239566546 IErMin= 1 ErrMin= 3.11D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 3.76D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.56D-04 MaxDP=1.33D-02 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86292185857 Delta-E= -0.000526193115 Rises=F Damp=T DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86292185857 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 3.76D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: -0.299D+01 0.399D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.292D+01 0.392D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=1.07D-02 DE=-5.26D-04 OVMax= 4.16D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86455442679 Delta-E= -0.001632568221 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86455442679 IErMin= 3 ErrMin= 7.63D-04 ErrMax= 7.63D-04 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: -0.180D+01 0.234D+01 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+01 0.232D+01 0.459D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=2.41D-03 DE=-1.63D-03 OVMax= 3.73D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86462810212 Delta-E= -0.000073675325 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86462810212 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.892D+00 0.116D+01 0.268D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.890D+00 0.116D+01 0.267D+00 0.466D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=4.86D-04 DE=-7.37D-05 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86463209038 Delta-E= -0.000003988265 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86463209038 IErMin= 5 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D+00 0.199D+00 0.614D-01 0.221D+00 0.672D+00 Coeff: -0.154D+00 0.199D+00 0.614D-01 0.221D+00 0.672D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=2.94D-04 DE=-3.99D-06 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86463238691 Delta-E= -0.000000296528 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86463238691 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.352D-01 0.213D-02 0.746D-01 0.427D+00 0.505D+00 Coeff: 0.265D-01-0.352D-01 0.213D-02 0.746D-01 0.427D+00 0.505D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=1.54D-04 DE=-2.97D-07 OVMax= 6.59D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86463252984 Delta-E= -0.000000142930 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86463252984 IErMin= 7 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01-0.454D-01-0.660D-02 0.120D-01 0.148D+00 0.254D+00 Coeff-Com: 0.604D+00 Coeff: 0.347D-01-0.454D-01-0.660D-02 0.120D-01 0.148D+00 0.254D+00 Coeff: 0.604D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.16D-04 DE=-1.43D-07 OVMax= 6.05D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86463257766 Delta-E= -0.000000047816 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86463257766 IErMin= 8 ErrMin= 6.98D-06 ErrMax= 6.98D-06 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-02-0.698D-02-0.402D-02-0.292D-01-0.123D+00-0.117D+00 Coeff-Com: 0.347D+00 0.928D+00 Coeff: 0.552D-02-0.698D-02-0.402D-02-0.292D-01-0.123D+00-0.117D+00 Coeff: 0.347D+00 0.928D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.17D-04 DE=-4.78D-08 OVMax= 8.64D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86463262347 Delta-E= -0.000000045810 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86463262347 IErMin= 9 ErrMin= 3.94D-06 ErrMax= 3.94D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 9.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-02 0.112D-01 0.734D-04-0.189D-01-0.116D+00-0.157D+00 Coeff-Com: -0.531D-01 0.438D+00 0.903D+00 Coeff: -0.846D-02 0.112D-01 0.734D-04-0.189D-01-0.116D+00-0.157D+00 Coeff: -0.531D-01 0.438D+00 0.903D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=9.31D-05 DE=-4.58D-08 OVMax= 6.65D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86463264032 Delta-E= -0.000000016852 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86463264032 IErMin=10 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.123D-01 0.184D-02-0.212D-02-0.376D-01-0.727D-01 Coeff-Com: -0.175D+00-0.445D-01 0.718D+00 0.610D+00 Coeff: -0.941D-02 0.123D-01 0.184D-02-0.212D-02-0.376D-01-0.727D-01 Coeff: -0.175D+00-0.445D-01 0.718D+00 0.610D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=5.20D-05 DE=-1.69D-08 OVMax= 3.45D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86463264401 Delta-E= -0.000000003691 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86463264401 IErMin=11 ErrMin= 7.31D-07 ErrMax= 7.31D-07 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.550D-02 0.102D-02 0.152D-02-0.580D-02-0.225D-01 Coeff-Com: -0.100D+00-0.101D+00 0.306D+00 0.371D+00 0.549D+00 Coeff: -0.422D-02 0.550D-02 0.102D-02 0.152D-02-0.580D-02-0.225D-01 Coeff: -0.100D+00-0.101D+00 0.306D+00 0.371D+00 0.549D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=1.20D-05 DE=-3.69D-09 OVMax= 8.50D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86463264433 Delta-E= -0.000000000324 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86463264433 IErMin=12 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.334D-03 0.325D-04 0.142D-02 0.692D-02 0.743D-02 Coeff-Com: -0.413D-02-0.419D-01-0.229D-01 0.261D-01 0.281D+00 0.746D+00 Coeff: 0.248D-03-0.334D-03 0.325D-04 0.142D-02 0.692D-02 0.743D-02 Coeff: -0.413D-02-0.419D-01-0.229D-01 0.261D-01 0.281D+00 0.746D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=4.16D-06 DE=-3.24D-10 OVMax= 2.63D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86463264437 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86463264437 IErMin=13 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.862D-03-0.125D-03 0.397D-03 0.337D-02 0.601D-02 Coeff-Com: 0.114D-01-0.248D-02-0.475D-01-0.433D-01 0.300D-01 0.281D+00 Coeff-Com: 0.761D+00 Coeff: 0.658D-03-0.862D-03-0.125D-03 0.397D-03 0.337D-02 0.601D-02 Coeff: 0.114D-01-0.248D-02-0.475D-01-0.433D-01 0.300D-01 0.281D+00 Coeff: 0.761D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.11D-06 DE=-3.64D-11 OVMax= 5.42D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86463264438 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86463264438 IErMin=14 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 7.33D-13 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.306D-03-0.625D-04-0.113D-03 0.133D-03 0.127D-02 Coeff-Com: 0.561D-02 0.661D-02-0.159D-01-0.203D-01-0.360D-01-0.130D-01 Coeff-Com: 0.297D+00 0.775D+00 Coeff: 0.235D-03-0.306D-03-0.625D-04-0.113D-03 0.133D-03 0.127D-02 Coeff: 0.561D-02 0.661D-02-0.159D-01-0.203D-01-0.360D-01-0.130D-01 Coeff: 0.297D+00 0.775D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.56D-07 DE=-4.55D-12 OVMax= 1.76D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86463264435 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86463264438 IErMin=15 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.72D-13 BMatP= 7.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.712D-04 0.386D-05-0.165D-03-0.865D-03-0.996D-03 Coeff-Com: -0.247D-03 0.447D-02 0.453D-02 0.224D-03-0.301D-01-0.868D-01 Coeff-Com: -0.372D-01 0.432D+00 0.715D+00 Coeff: -0.537D-04 0.712D-04 0.386D-05-0.165D-03-0.865D-03-0.996D-03 Coeff: -0.247D-03 0.447D-02 0.453D-02 0.224D-03-0.301D-01-0.868D-01 Coeff: -0.372D-01 0.432D+00 0.715D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=2.42D-07 DE= 2.14D-11 OVMax= 1.08D-06 SCF Done: E(UB+HF-LYP) = -1268.86463264 A.U. after 15 cycles Convg = 0.6216D-08 -V/T = 3.0315 S**2 = 0.7573 KE= 6.245823608748D+02 PE=-6.443028323601D+03 EE= 2.712851314588D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 10:41:31 2008, MaxMem= 1009254400 cpu: 909.7 (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= 4352 LenP2D= 18334. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:41:52 2008, MaxMem= 1009254400 cpu: 41.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:42:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:43:17 2008, MaxMem= 1009254400 cpu: 251.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.25712118D+00 9.16291002D-03 3.67498585D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001048071 0.000758032 -0.001631186 2 47 0.000510100 -0.001414708 -0.000509517 3 47 0.000854812 0.000004389 0.000406545 4 47 0.000286697 0.001049464 -0.000117156 5 47 0.001385661 -0.000930789 0.004462863 6 47 -0.002357931 0.000631644 0.001166255 7 47 0.000941188 0.000195727 -0.002441520 8 7 0.000551696 0.000109924 -0.001551390 9 6 -0.002595582 -0.001190989 0.001948956 10 6 0.002275944 0.001012645 -0.002364501 11 6 -0.001924318 0.000672470 -0.000009093 12 6 0.000475569 0.000512652 -0.000864975 13 6 0.000331947 -0.000991966 0.001640724 14 1 -0.000094924 -0.000746525 -0.000037790 15 1 0.000153743 -0.000011245 -0.000069771 16 1 0.000072627 0.000100416 0.000054560 17 1 0.000193335 -0.000219662 0.000114803 18 1 -0.000012493 0.000458521 -0.000197808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462863 RMS 0.001235817 Leave Link 716 at Wed Jul 16 10:43:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002880818 RMS 0.000696013 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 Trust test= 1.10D+00 RLast= 4.37D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00508 0.01193 0.01704 0.01920 Eigenvalues --- 0.02002 0.02098 0.02129 0.02202 0.02240 Eigenvalues --- 0.02434 0.02685 0.03324 0.05886 0.06555 Eigenvalues --- 0.06962 0.07741 0.07927 0.08224 0.08735 Eigenvalues --- 0.09477 0.09762 0.10600 0.11520 0.12109 Eigenvalues --- 0.12971 0.15814 0.15998 0.16000 0.16005 Eigenvalues --- 0.16015 0.17750 0.21710 0.22009 0.23431 Eigenvalues --- 0.24768 0.24970 0.30427 0.35012 0.35166 Eigenvalues --- 0.35345 0.35994 0.36422 0.42679 0.43497 Eigenvalues --- 0.46757 0.49634 0.518871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.28042994D-04. Quartic linear search produced a step of 0.18030. Iteration 1 RMS(Cart)= 0.02361375 RMS(Int)= 0.00061300 Iteration 2 RMS(Cart)= 0.00031660 RMS(Int)= 0.00043937 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00043937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22287 0.00233 0.00963 0.02557 0.03471 5.25758 R2 5.29643 0.00131 0.00767 0.01572 0.02396 5.32038 R3 5.37857 -0.00080 -0.00272 -0.01494 -0.01709 5.36148 R4 4.37549 0.00129 0.00850 0.01532 0.02382 4.39931 R5 5.30873 -0.00005 0.00172 0.00484 0.00599 5.31472 R6 5.43664 -0.00023 0.00318 0.00465 0.00725 5.44390 R7 5.25975 0.00288 0.01674 0.04425 0.06006 5.31981 R8 5.37041 0.00063 0.00664 0.01506 0.02103 5.39143 R9 5.34353 0.00000 0.00346 0.00671 0.00959 5.35312 R10 5.53861 0.00044 0.00312 0.00283 0.00657 5.54518 R11 5.23280 0.00043 0.00344 0.00203 0.00614 5.23894 R12 5.17800 0.00194 0.00966 0.01830 0.02866 5.20666 R13 5.42260 0.00196 0.01056 0.02658 0.03781 5.46041 R14 2.56873 0.00128 -0.00146 0.00270 0.00128 2.57001 R15 2.57062 0.00011 -0.00043 0.00044 -0.00009 2.57053 R16 2.65006 0.00203 -0.00388 0.00482 0.00109 2.65114 R17 2.05228 -0.00017 -0.00048 0.00035 -0.00013 2.05215 R18 2.66405 -0.00135 0.00077 0.00002 0.00090 2.66495 R19 2.05119 -0.00009 0.00050 -0.00412 -0.00362 2.04757 R20 2.65839 0.00076 -0.00255 0.00297 0.00038 2.65877 R21 2.05345 -0.00002 0.00017 -0.00028 -0.00011 2.05333 R22 2.65236 0.00114 0.00007 0.00276 0.00268 2.65504 R23 2.05097 0.00010 -0.00013 0.00039 0.00026 2.05123 R24 2.05201 -0.00011 0.00015 -0.00054 -0.00040 2.05161 A1 2.11402 -0.00056 -0.00149 -0.00317 -0.00510 2.10892 A2 2.05236 0.00099 0.00204 0.00603 0.00815 2.06051 A3 2.11565 -0.00043 -0.00046 -0.00202 -0.00232 2.11333 A4 2.11953 0.00023 0.00125 0.00427 0.00553 2.12506 A5 2.11889 -0.00002 -0.00018 0.00077 0.00050 2.11938 A6 2.09062 -0.00003 -0.00020 0.00041 -0.00003 2.09059 A7 2.99518 0.00071 0.00273 0.01180 0.01447 3.00966 A8 2.12164 -0.00038 -0.00160 -0.00684 -0.00808 2.11356 A9 1.99077 0.00015 0.00110 0.00698 0.00712 1.99789 A10 2.95247 0.00080 0.00234 0.00926 0.01143 2.96390 A11 2.07057 0.00043 0.00175 0.00582 0.00711 2.07768 A12 2.06307 0.00033 0.00185 0.00775 0.00893 2.07200 A13 2.02687 0.00057 0.00345 0.01383 0.01633 2.04320 A14 2.11408 -0.00051 0.00003 0.00757 0.00560 2.11968 A15 2.07115 0.00010 0.00172 0.00771 0.00807 2.07922 A16 2.05234 0.00054 0.00250 0.00978 0.01148 2.06382 A17 2.10473 0.00014 0.00069 0.00045 0.00108 2.10581 A18 2.10620 -0.00047 -0.00018 -0.00230 -0.00254 2.10365 A19 2.07222 0.00033 -0.00042 0.00187 0.00150 2.07372 A20 2.13862 -0.00108 0.00191 -0.00341 -0.00182 2.13680 A21 2.02780 0.00052 0.00021 0.00138 0.00078 2.02859 A22 2.11676 0.00056 -0.00038 0.00208 0.00088 2.11764 A23 2.07091 0.00079 -0.00085 0.00233 0.00107 2.07199 A24 2.09314 -0.00039 0.00524 -0.00083 0.00340 2.09654 A25 2.11911 -0.00039 -0.00228 -0.00139 -0.00466 2.11445 A26 2.07534 0.00004 0.00037 -0.00037 0.00015 2.07549 A27 2.10502 -0.00017 -0.00134 -0.00053 -0.00203 2.10299 A28 2.10275 0.00014 0.00100 0.00109 0.00194 2.10470 A29 2.07587 0.00000 0.00015 -0.00066 -0.00056 2.07531 A30 2.11543 0.00020 -0.00113 0.00189 0.00077 2.11621 A31 2.09187 -0.00020 0.00098 -0.00120 -0.00021 2.09167 A32 2.13334 -0.00008 -0.00063 0.00038 -0.00038 2.13295 A33 2.02710 0.00024 -0.00014 0.00079 0.00067 2.02778 A34 2.12271 -0.00016 0.00079 -0.00107 -0.00026 2.12245 A35 3.14492 0.00000 0.00032 0.00085 0.00121 3.14613 A36 3.12618 0.00023 -0.00163 -0.00644 -0.00796 3.11822 A37 3.11970 0.00050 0.00020 0.00082 0.00108 3.12078 A38 3.25746 -0.00083 -0.00097 -0.00333 -0.00433 3.25312 D1 2.86572 0.00041 0.00550 0.02678 0.03219 2.89791 D2 -0.29931 0.00055 0.00121 0.02511 0.02623 -0.27308 D3 0.06139 -0.00056 -0.00129 -0.01362 -0.01483 0.04655 D4 -3.10365 -0.00043 -0.00558 -0.01529 -0.02079 -3.12444 D5 0.18064 0.00021 -0.00473 -0.04223 -0.04672 0.13392 D6 -3.01204 0.00008 -0.00295 -0.02383 -0.02668 -3.03873 D7 -0.13738 -0.00025 0.00563 0.04670 0.05217 -0.08521 D8 3.05717 -0.00015 0.00370 0.02740 0.03122 3.08839 D9 3.06345 0.00016 0.00195 0.00057 0.00261 3.06606 D10 -0.06841 0.00008 -0.00259 -0.00173 -0.00426 -0.07267 D11 -0.12929 0.00002 0.00369 0.01895 0.02261 -0.10668 D12 3.02204 -0.00006 -0.00085 0.01665 0.01574 3.03778 D13 -0.36105 0.00024 0.00780 0.05441 0.06280 -0.29825 D14 0.52977 -0.00118 -0.01455 -0.08028 -0.09531 0.43446 D15 -0.49783 0.00130 0.01640 0.08862 0.10505 -0.39277 D16 0.28237 -0.00033 -0.01041 -0.06640 -0.07731 0.20506 D17 -3.12239 -0.00031 0.01209 -0.01488 -0.00273 -3.12512 D18 0.01519 -0.00010 -0.01514 -0.00272 -0.01779 -0.00260 D19 0.00965 -0.00023 0.01655 -0.01265 0.00400 0.01365 D20 -3.13595 -0.00002 -0.01068 -0.00050 -0.01106 3.13618 D21 3.13233 0.00012 -0.00444 0.00763 0.00325 3.13558 D22 -0.00091 -0.00005 0.00033 -0.00521 -0.00485 -0.00576 D23 0.00030 0.00004 -0.00892 0.00539 -0.00350 -0.00320 D24 -3.13295 -0.00013 -0.00415 -0.00745 -0.01159 3.13865 D25 -0.01408 0.00030 -0.01743 0.01433 -0.00312 -0.01720 D26 3.13503 0.00008 0.01280 -0.00194 0.01121 -3.13695 D27 3.13172 0.00008 0.01123 0.00157 0.01269 -3.13877 D28 -0.00235 -0.00014 0.04145 -0.01470 0.02703 0.02467 D29 0.00846 -0.00018 0.01030 -0.00856 0.00166 0.01012 D30 -3.12003 -0.00049 0.01691 -0.02526 -0.00849 -3.12853 D31 -3.14076 0.00004 -0.02112 0.00797 -0.01279 3.12964 D32 0.01393 -0.00027 -0.01450 -0.00872 -0.02294 -0.00901 D33 0.00076 0.00002 -0.00312 0.00189 -0.00119 -0.00042 D34 -3.13621 -0.00010 -0.00218 -0.00572 -0.00790 3.13907 D35 3.12928 0.00033 -0.00969 0.01855 0.00895 3.13822 D36 -0.00770 0.00021 -0.00875 0.01094 0.00224 -0.00546 D37 -0.00539 0.00006 0.00234 -0.00019 0.00214 -0.00325 D38 3.12740 0.00024 -0.00268 0.01335 0.01067 3.13807 D39 3.13165 0.00017 0.00142 0.00732 0.00876 3.14040 D40 -0.01875 0.00036 -0.00360 0.02086 0.01729 -0.00146 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.094347 0.001800 NO RMS Displacement 0.023639 0.001200 NO Predicted change in Energy=-4.666567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:43:38 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 0.015452 0.015887 0.012319 2 47 0 0.013454 -0.033612 2.794071 3 47 0 2.459244 -0.086466 1.406599 4 47 0 2.411465 -0.554891 4.302958 5 47 0 -0.001318 -0.149474 5.606771 6 47 0 -2.405412 -0.343642 4.274852 7 47 0 -2.455728 -0.001856 1.406056 8 7 0 0.085082 0.178943 -2.308936 9 6 0 -1.060424 0.143943 -3.041173 10 6 0 -1.060462 0.219635 -4.442054 11 6 0 0.172143 0.357485 -5.113201 12 6 0 1.357524 0.401765 -4.356593 13 6 0 1.273962 0.307693 -2.957252 14 1 0 0.204721 0.431014 -6.196799 15 1 0 -1.984653 0.034902 -2.481528 16 1 0 -1.995975 0.192612 -4.988057 17 1 0 2.326853 0.504657 -4.834137 18 1 0 2.160600 0.333780 -2.331259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.782193 0.000000 3 Ag 2.815424 2.812430 0.000000 4 Ag 4.947348 2.880786 2.934383 0.000000 5 Ag 5.596920 2.815124 4.868242 2.772329 0.000000 6 Ag 4.915184 2.853024 5.653132 4.821589 2.755245 7 Ag 2.837172 2.832747 4.915700 5.690998 4.867435 8 N 2.328017 5.107934 4.417272 7.047533 7.922988 9 C 3.240018 5.935892 5.676603 8.153444 8.717496 10 C 4.586997 7.319763 6.832918 9.440837 10.111227 11 C 5.139280 7.918528 6.923562 9.721679 10.733354 12 C 4.586661 7.288901 5.887830 8.775752 10.070697 13 C 3.238418 5.897719 4.539102 7.399231 8.670515 14 H 6.225857 9.004899 7.947472 10.774350 11.819631 15 H 3.196882 5.641726 5.905970 8.105736 8.329958 16 H 5.392665 8.040554 7.798621 10.310541 10.786383 17 H 5.391624 7.989437 6.270067 9.198712 10.717314 18 H 3.192973 5.569041 3.773245 6.698172 8.241343 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.889523 0.000000 8 N 7.058465 4.504394 0.000000 9 C 7.454593 4.663258 1.359992 0.000000 10 C 8.838022 6.016329 2.421594 1.402924 0.000000 11 C 9.760682 7.038149 2.811291 2.420356 1.410232 12 C 9.445484 6.921844 2.421086 2.764647 2.426340 13 C 8.140354 5.748466 1.360267 2.341626 2.768018 14 H 10.819813 8.066521 3.897862 3.411887 2.173591 15 H 6.780045 3.916193 2.081907 1.085952 2.175297 16 H 9.287449 6.413569 3.392443 2.160552 1.083529 17 H 10.299885 7.878429 3.392384 3.849478 3.421823 18 H 8.059036 5.949004 2.081405 3.303787 3.852755 11 12 13 14 15 11 C 0.000000 12 C 1.406963 0.000000 13 C 2.421694 1.404987 0.000000 14 H 1.086578 2.171673 3.413671 0.000000 15 H 3.417825 3.849754 3.304436 4.330531 0.000000 16 H 2.177975 3.418836 3.850961 2.522093 2.511512 17 H 2.177685 1.085465 2.161035 2.523037 4.934017 18 H 3.419609 2.179801 1.085668 4.333280 4.158729 16 17 18 16 H 0.000000 17 H 4.336808 0.000000 18 H 4.935141 2.514207 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 -2.078589 0.037766 0.008868 2 47 0 0.699877 -0.002385 -0.129375 3 47 0 -0.720927 -2.428086 -0.045400 4 47 0 2.200717 -2.435276 0.227627 5 47 0 3.513878 -0.031983 -0.203190 6 47 0 2.237660 2.385404 0.141608 7 47 0 -0.646384 2.486879 -0.004468 8 7 0 -4.406384 0.006569 0.001061 9 6 0 -5.115704 1.161367 0.114567 10 6 0 -6.518317 1.183977 0.133580 11 6 0 -7.217360 -0.034550 0.009948 12 6 0 -6.485005 -1.229317 -0.115476 13 6 0 -5.081321 -1.168831 -0.113922 14 1 0 -8.303838 -0.049256 0.008882 15 1 0 -4.534896 2.074062 0.209128 16 1 0 -7.045834 2.126357 0.221215 17 1 0 -6.984235 -2.188460 -0.210593 18 1 0 -4.473139 -2.063558 -0.204773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1918270 0.0881098 0.0605943 Leave Link 202 at Wed Jul 16 10:43:49 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 1830.1034727216 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 10:44:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4350 LenP2D= 18282. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:44:17 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:44:27 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= 0.7574 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= 10064.4799718771 Leave Link 401 at Wed Jul 16 10:44:48 2008, MaxMem= 1009254400 cpu: 37.2 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86484690990 DIIS: error= 9.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86484690990 IErMin= 1 ErrMin= 9.80D-04 ErrMax= 9.80D-04 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.45D-04 MaxDP=7.03D-03 OVMax= 5.79D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86527515187 Delta-E= -0.000428241973 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86527515187 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.508D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.507D-02 0.995D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=9.54D-04 DE=-4.28D-04 OVMax= 2.39D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86527695549 Delta-E= -0.000001803617 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86527695549 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.403D-01 0.566D+00 0.475D+00 Coeff-En: 0.000D+00 0.448D+00 0.552D+00 Coeff: -0.168D-01 0.497D+00 0.519D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=7.24D-04 DE=-1.80D-06 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86528657589 Delta-E= -0.000009620402 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86528657589 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.201D-01 0.232D+00 0.309D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.245D-01 0.975D+00 Coeff: -0.201D-01 0.232D+00 0.308D+00 0.480D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=2.92D-04 DE=-9.62D-06 OVMax= 6.58D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86528769962 Delta-E= -0.000001123737 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86528769962 IErMin= 5 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.135D-01 0.811D-01 0.295D+00 0.614D+00 Coeff: -0.320D-02 0.135D-01 0.811D-01 0.295D+00 0.614D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=1.51D-04 DE=-1.12D-06 OVMax= 8.70D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86528784932 Delta-E= -0.000000149693 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86528784932 IErMin= 6 ErrMin= 9.95D-06 ErrMax= 9.95D-06 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-03-0.257D-01 0.496D-02 0.117D+00 0.390D+00 0.513D+00 Coeff: 0.992D-03-0.257D-01 0.496D-02 0.117D+00 0.390D+00 0.513D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=8.00D-05 DE=-1.50D-07 OVMax= 5.49D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86528790851 Delta-E= -0.000000059189 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86528790851 IErMin= 7 ErrMin= 7.00D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 6.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.177D-01-0.117D-01 0.119D-01 0.101D+00 0.256D+00 Coeff-Com: 0.659D+00 Coeff: 0.118D-02-0.177D-01-0.117D-01 0.119D-01 0.101D+00 0.256D+00 Coeff: 0.659D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.58D-05 DE=-5.92D-08 OVMax= 5.07D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86528793865 Delta-E= -0.000000030141 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86528793865 IErMin= 8 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 9.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03 0.362D-02-0.119D-01-0.700D-01-0.176D+00-0.157D+00 Coeff-Com: 0.417D+00 0.995D+00 Coeff: 0.257D-03 0.362D-02-0.119D-01-0.700D-01-0.176D+00-0.157D+00 Coeff: 0.417D+00 0.995D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.14D-04 DE=-3.01D-08 OVMax= 7.90D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86528796651 Delta-E= -0.000000027860 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86528796651 IErMin= 9 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-03 0.765D-02-0.156D-02-0.375D-01-0.122D+00-0.175D+00 Coeff-Com: -0.180D-01 0.518D+00 0.829D+00 Coeff: -0.250D-03 0.765D-02-0.156D-02-0.375D-01-0.122D+00-0.175D+00 Coeff: -0.180D-01 0.518D+00 0.829D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=5.87D-05 DE=-2.79D-08 OVMax= 4.41D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86528797283 Delta-E= -0.000000006324 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86528797283 IErMin=10 ErrMin= 7.22D-07 ErrMax= 7.22D-07 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.343D-02 0.238D-02-0.206D-02-0.219D-01-0.616D-01 Coeff-Com: -0.128D+00 0.365D-01 0.531D+00 0.640D+00 Coeff: -0.202D-03 0.343D-02 0.238D-02-0.206D-02-0.219D-01-0.616D-01 Coeff: -0.128D+00 0.365D-01 0.531D+00 0.640D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=2.45D-05 DE=-6.32D-09 OVMax= 1.54D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86528797362 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86528797362 IErMin=11 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-04 0.112D-02 0.141D-02 0.234D-02-0.238D-03-0.165D-01 Coeff-Com: -0.723D-01-0.353D-01 0.203D+00 0.362D+00 0.555D+00 Coeff: -0.869D-04 0.112D-02 0.141D-02 0.234D-02-0.238D-03-0.165D-01 Coeff: -0.723D-01-0.353D-01 0.203D+00 0.362D+00 0.555D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=6.37D-06 DE=-7.89D-10 OVMax= 3.55D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86528797370 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86528797370 IErMin=12 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 7.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.540D-03 0.892D-04 0.245D-02 0.829D-02 0.121D-01 Coeff-Com: -0.281D-02-0.369D-01-0.517D-01 0.707D-02 0.358D+00 0.704D+00 Coeff: 0.164D-04-0.540D-03 0.892D-04 0.245D-02 0.829D-02 0.121D-01 Coeff: -0.281D-02-0.369D-01-0.517D-01 0.707D-02 0.358D+00 0.704D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.92D-06 DE=-7.64D-11 OVMax= 1.50D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86528797374 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86528797374 IErMin=13 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.407D-03-0.199D-03 0.649D-03 0.342D-02 0.769D-02 Coeff-Com: 0.115D-01-0.108D-01-0.506D-01-0.614D-01 0.591D-01 0.265D+00 Coeff-Com: 0.776D+00 Coeff: 0.209D-04-0.407D-03-0.199D-03 0.649D-03 0.342D-02 0.769D-02 Coeff: 0.115D-01-0.108D-01-0.506D-01-0.614D-01 0.591D-01 0.265D+00 Coeff: 0.776D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=7.33D-07 DE=-4.55D-11 OVMax= 3.14D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86528797373 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86528797374 IErMin=14 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-05-0.496D-04-0.943D-04-0.215D-03-0.212D-03 0.950D-03 Coeff-Com: 0.431D-02 0.301D-02-0.893D-02-0.192D-01-0.416D-01-0.441D-01 Coeff-Com: 0.284D+00 0.822D+00 Coeff: 0.508D-05-0.496D-04-0.943D-04-0.215D-03-0.212D-03 0.950D-03 Coeff: 0.431D-02 0.301D-02-0.893D-02-0.192D-01-0.416D-01-0.441D-01 Coeff: 0.284D+00 0.822D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=2.90D-07 DE= 1.73D-11 OVMax= 1.30D-06 SCF Done: E(UB+HF-LYP) = -1268.86528797 A.U. after 14 cycles Convg = 0.8318D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245738984395D+02 PE=-6.429810087099D+03 EE= 2.706267427964D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 10:48:34 2008, MaxMem= 1009254400 cpu: 856.6 (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= 4350 LenP2D= 18282. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:48:55 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:49:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:50:19 2008, MaxMem= 1009254400 cpu: 251.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.26469376D+00 1.61638897D-04 2.39853530D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000402222 0.000580859 -0.001202586 2 47 0.000124280 -0.001433808 0.000342033 3 47 0.000173808 0.000084433 0.000294805 4 47 -0.000275161 0.000974796 -0.000297837 5 47 0.000769318 -0.000811103 0.001864515 6 47 -0.000977176 0.000717370 0.000658138 7 47 0.000995675 0.000170367 -0.001354957 8 7 0.000269029 0.000407863 -0.000586477 9 6 -0.001590778 -0.002567672 0.001317385 10 6 0.003516221 0.002604608 -0.001639628 11 6 -0.001866001 -0.000258801 0.000572086 12 6 0.000336827 -0.000134355 -0.000118417 13 6 -0.000173840 -0.000102483 0.000451542 14 1 0.000073846 -0.000246380 -0.000032115 15 1 0.000114642 0.000650870 0.000024723 16 1 -0.001282286 -0.000693736 -0.000290959 17 1 0.000073972 0.000099492 0.000151109 18 1 0.000119845 -0.000042320 -0.000153360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516221 RMS 0.001011000 Leave Link 716 at Wed Jul 16 10:50:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001591671 RMS 0.000462889 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 Trust test= 1.40D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 Eigenvalues --- 0.00229 0.00328 0.01190 0.01700 0.01903 Eigenvalues --- 0.01995 0.02028 0.02101 0.02144 0.02206 Eigenvalues --- 0.02351 0.02406 0.03170 0.05243 0.06473 Eigenvalues --- 0.06956 0.07730 0.07916 0.08215 0.08688 Eigenvalues --- 0.09430 0.09797 0.10429 0.11521 0.12106 Eigenvalues --- 0.12997 0.15801 0.15994 0.16000 0.16005 Eigenvalues --- 0.16027 0.17658 0.21407 0.22010 0.23358 Eigenvalues --- 0.24709 0.24956 0.30706 0.35011 0.35168 Eigenvalues --- 0.35346 0.35675 0.36356 0.42678 0.43438 Eigenvalues --- 0.46510 0.49771 0.519051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.45244641D-04. Quartic linear search produced a step of 1.12195. Iteration 1 RMS(Cart)= 0.04001903 RMS(Int)= 0.00220609 Iteration 2 RMS(Cart)= 0.00115364 RMS(Int)= 0.00153794 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00153794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25758 0.00134 0.03895 0.00721 0.04416 5.30174 R2 5.32038 0.00049 0.02688 -0.00171 0.02741 5.34779 R3 5.36148 -0.00065 -0.01918 -0.01183 -0.02872 5.33276 R4 4.39931 0.00027 0.02673 -0.00466 0.02207 4.42138 R5 5.31472 -0.00010 0.00672 0.00036 0.00481 5.31953 R6 5.44390 -0.00048 0.00814 -0.00653 -0.00068 5.44322 R7 5.31981 0.00123 0.06739 0.01020 0.07384 5.39365 R8 5.39143 0.00013 0.02359 -0.00043 0.02055 5.41198 R9 5.35312 -0.00028 0.01076 -0.00340 0.00500 5.35812 R10 5.54518 0.00010 0.00737 -0.00664 0.00325 5.54843 R11 5.23894 0.00001 0.00689 -0.00782 0.00181 5.24075 R12 5.20666 0.00084 0.03216 -0.00281 0.03217 5.23883 R13 5.46041 0.00109 0.04242 0.00572 0.05079 5.51120 R14 2.57001 0.00053 0.00144 -0.00042 0.00102 2.57104 R15 2.57053 -0.00014 -0.00010 -0.00069 -0.00079 2.56974 R16 2.65114 0.00136 0.00122 0.00179 0.00301 2.65416 R17 2.05215 -0.00015 -0.00014 -0.00035 -0.00049 2.05166 R18 2.66495 -0.00159 0.00101 -0.00375 -0.00274 2.66222 R19 2.04757 0.00127 -0.00406 0.00773 0.00367 2.05124 R20 2.65877 0.00038 0.00043 0.00027 0.00069 2.65947 R21 2.05333 0.00002 -0.00013 0.00011 -0.00002 2.05332 R22 2.65504 0.00007 0.00301 -0.00202 0.00098 2.65602 R23 2.05123 0.00001 0.00029 -0.00019 0.00010 2.05133 R24 2.05161 0.00001 -0.00044 0.00031 -0.00013 2.05148 A1 2.10892 -0.00034 -0.00573 -0.00106 -0.00860 2.10032 A2 2.06051 0.00068 0.00915 0.00294 0.01246 2.07297 A3 2.11333 -0.00034 -0.00260 -0.00144 -0.00345 2.10987 A4 2.12506 0.00010 0.00621 0.00164 0.00784 2.13290 A5 2.11938 0.00003 0.00056 0.00154 0.00157 2.12095 A6 2.09059 0.00002 -0.00004 0.00089 -0.00011 2.09048 A7 3.00966 0.00067 0.01624 0.01071 0.02656 3.03622 A8 2.11356 -0.00027 -0.00906 -0.00455 -0.01230 2.10126 A9 1.99789 0.00015 0.00799 0.00636 0.01049 2.00839 A10 2.96390 0.00073 0.01282 0.00857 0.02074 2.98464 A11 2.07768 0.00029 0.00797 0.00268 0.00892 2.08660 A12 2.07200 0.00018 0.01002 0.00434 0.01158 2.08358 A13 2.04320 0.00033 0.01832 0.00847 0.02278 2.06598 A14 2.11968 -0.00023 0.00628 0.00863 0.00695 2.12663 A15 2.07922 -0.00002 0.00906 0.00390 0.00756 2.08679 A16 2.06382 0.00035 0.01288 0.00543 0.01491 2.07873 A17 2.10581 0.00008 0.00121 0.00013 0.00132 2.10713 A18 2.10365 -0.00021 -0.00285 -0.00021 -0.00310 2.10055 A19 2.07372 0.00014 0.00169 0.00008 0.00176 2.07548 A20 2.13680 -0.00076 -0.00204 -0.00158 -0.00365 2.13315 A21 2.02859 0.00031 0.00088 0.00006 0.00088 2.02946 A22 2.11764 0.00046 0.00099 0.00198 0.00290 2.12054 A23 2.07199 0.00051 0.00121 0.00124 0.00242 2.07440 A24 2.09654 -0.00071 0.00382 -0.00596 -0.00221 2.09433 A25 2.11445 0.00021 -0.00523 0.00525 -0.00005 2.11440 A26 2.07549 0.00006 0.00017 0.00003 0.00019 2.07568 A27 2.10299 0.00003 -0.00227 0.00157 -0.00073 2.10227 A28 2.10470 -0.00008 0.00218 -0.00162 0.00054 2.10524 A29 2.07531 0.00001 -0.00063 -0.00037 -0.00101 2.07430 A30 2.11621 0.00017 0.00087 0.00128 0.00215 2.11835 A31 2.09167 -0.00018 -0.00023 -0.00090 -0.00114 2.09053 A32 2.13295 0.00004 -0.00043 0.00082 0.00038 2.13333 A33 2.02778 0.00017 0.00075 0.00078 0.00152 2.02930 A34 2.12245 -0.00022 -0.00029 -0.00160 -0.00190 2.12055 A35 3.14613 -0.00003 0.00136 -0.00014 0.00128 3.14740 A36 3.11822 0.00025 -0.00893 -0.00442 -0.01289 3.10532 A37 3.12078 0.00040 0.00122 0.00100 0.00243 3.12321 A38 3.25312 -0.00072 -0.00486 -0.00238 -0.00725 3.24587 D1 2.89791 0.00037 0.03611 0.03275 0.06847 2.96638 D2 -0.27308 0.00053 0.02943 0.03043 0.05962 -0.21347 D3 0.04655 -0.00052 -0.01664 -0.00439 -0.02089 0.02566 D4 -3.12444 -0.00036 -0.02332 -0.00671 -0.02975 3.12900 D5 0.13392 0.00026 -0.05242 -0.03840 -0.08997 0.04395 D6 -3.03873 0.00009 -0.02994 -0.02259 -0.05213 -3.09086 D7 -0.08521 -0.00027 0.05853 0.04168 0.09968 0.01447 D8 3.08839 -0.00012 0.03503 0.02531 0.06074 -3.13405 D9 3.06606 0.00014 0.00293 0.00833 0.01149 3.07755 D10 -0.07267 0.00011 -0.00478 0.00595 0.00137 -0.07130 D11 -0.10668 -0.00003 0.02537 0.02419 0.04946 -0.05722 D12 3.03778 -0.00005 0.01766 0.02181 0.03934 3.07711 D13 -0.29825 0.00020 0.07045 0.05033 0.12246 -0.17580 D14 0.43446 -0.00086 -0.10693 -0.07019 -0.17850 0.25596 D15 -0.39277 0.00093 0.11787 0.07593 0.19346 -0.19932 D16 0.20506 -0.00025 -0.08674 -0.05878 -0.14672 0.05834 D17 -3.12512 -0.00041 -0.00307 -0.01371 -0.01681 3.14125 D18 -0.00260 0.00018 -0.01996 0.01375 -0.00625 -0.00885 D19 0.01365 -0.00038 0.00449 -0.01137 -0.00684 0.00681 D20 3.13618 0.00020 -0.01241 0.01609 0.00372 3.13990 D21 3.13558 0.00007 0.00364 0.00151 0.00518 3.14076 D22 -0.00576 0.00011 -0.00544 0.01137 0.00595 0.00020 D23 -0.00320 0.00004 -0.00393 -0.00082 -0.00477 -0.00797 D24 3.13865 0.00009 -0.01301 0.00904 -0.00399 3.13466 D25 -0.01720 0.00052 -0.00351 0.01822 0.01470 -0.00251 D26 -3.13695 -0.00004 0.01257 -0.00918 0.00343 -3.13352 D27 -3.13877 -0.00009 0.01424 -0.01060 0.00362 -3.13515 D28 0.02467 -0.00066 0.03032 -0.03800 -0.00765 0.01702 D29 0.01012 -0.00032 0.00186 -0.01274 -0.01090 -0.00077 D30 -3.12853 -0.00038 -0.00953 -0.00511 -0.01464 3.14002 D31 3.12964 0.00023 -0.01435 0.01480 0.00048 3.13012 D32 -0.00901 0.00017 -0.02574 0.02243 -0.00327 -0.01228 D33 -0.00042 0.00002 -0.00133 0.00145 0.00012 -0.00030 D34 3.13907 0.00009 -0.00886 0.00996 0.00110 3.14017 D35 3.13822 0.00008 0.01004 -0.00619 0.00387 -3.14109 D36 -0.00546 0.00015 0.00251 0.00233 0.00485 -0.00061 D37 -0.00325 0.00012 0.00240 0.00562 0.00802 0.00477 D38 3.13807 0.00008 0.01197 -0.00477 0.00721 -3.13791 D39 3.14040 0.00006 0.00982 -0.00278 0.00706 -3.13572 D40 -0.00146 0.00001 0.01940 -0.01316 0.00624 0.00478 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.210254 0.001800 NO RMS Displacement 0.040035 0.001200 NO Predicted change in Energy=-3.919230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:50:41 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 0.023312 0.004782 0.009054 2 47 0 0.015579 -0.052230 2.814025 3 47 0 2.467069 -0.108768 1.431606 4 47 0 2.421817 -0.443630 4.348198 5 47 0 -0.008837 -0.213663 5.663550 6 47 0 -2.421844 -0.280019 4.300291 7 47 0 -2.435778 -0.095219 1.389784 8 7 0 0.084943 0.168463 -2.324095 9 6 0 -1.063835 0.151027 -3.052832 10 6 0 -1.063337 0.247595 -4.454028 11 6 0 0.168477 0.369574 -5.126657 12 6 0 1.356566 0.391534 -4.372642 13 6 0 1.273552 0.291315 -2.973172 14 1 0 0.199169 0.444626 -6.210195 15 1 0 -1.987643 0.049646 -2.491561 16 1 0 -2.002020 0.237490 -4.999024 17 1 0 2.327228 0.482738 -4.849978 18 1 0 2.162110 0.307113 -2.349685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.805561 0.000000 3 Ag 2.829928 2.814974 0.000000 4 Ag 4.978159 2.880427 2.936101 0.000000 5 Ag 5.658806 2.854199 4.904128 2.773287 0.000000 6 Ag 4.947182 2.863897 5.670992 4.846661 2.772270 7 Ag 2.821974 2.835395 4.903043 5.698231 4.916213 8 N 2.339695 5.143326 4.456082 7.096135 7.997331 9 C 3.252449 5.968791 5.713577 8.202355 8.787568 10 C 4.599877 7.353812 6.872514 9.492274 10.182835 11 C 5.150697 7.953347 6.965856 9.773010 10.807413 12 C 4.596347 7.324163 5.930667 8.825265 10.146711 13 C 3.246363 5.932299 4.581115 7.447221 8.745999 14 H 6.237263 9.039752 7.990415 10.826302 11.893798 15 H 3.209210 5.672083 5.938079 8.152850 8.395883 16 H 5.407121 8.074551 7.838727 10.363629 10.856648 17 H 5.398765 8.022896 6.310921 9.245190 10.792426 18 H 3.198360 5.603626 3.816296 6.744827 8.318423 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.916402 0.000000 8 N 7.097014 4.496271 0.000000 9 C 7.489887 4.656146 1.360534 0.000000 10 C 8.874797 6.012591 2.421038 1.404520 0.000000 11 C 9.797912 7.032935 2.811010 2.422211 1.408784 12 C 9.484046 6.915515 2.421431 2.767324 2.425545 13 C 8.178364 5.739679 1.359847 2.342948 2.766929 14 H 10.856571 8.061889 3.897574 3.413256 2.171834 15 H 6.813697 3.909815 2.082732 1.085690 2.178256 16 H 9.323160 6.412152 3.393438 2.162251 1.085472 17 H 10.337451 7.871142 3.392152 3.852151 3.421695 18 H 8.098119 5.940207 2.081946 3.305374 3.851663 11 12 13 14 15 11 C 0.000000 12 C 1.407330 0.000000 13 C 2.421738 1.405508 0.000000 14 H 1.086568 2.172323 3.414106 0.000000 15 H 3.419786 3.852153 3.305411 4.332019 0.000000 16 H 2.178254 3.419968 3.851798 2.520927 2.514529 17 H 2.179349 1.085519 2.160851 2.525921 4.936375 18 H 3.419072 2.179079 1.085597 4.333081 4.160152 16 17 18 16 H 0.000000 17 H 4.338749 0.000000 18 H 4.935972 2.511887 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 2.099318 0.028859 -0.007440 2 47 0 -0.703530 -0.002018 0.111994 3 47 0 0.707696 -2.435239 0.002646 4 47 0 -2.224502 -2.434207 -0.148693 5 47 0 -3.557626 -0.018354 0.129793 6 47 0 -2.236012 2.411547 -0.055668 7 47 0 0.679855 2.467392 -0.054518 8 7 0 4.438783 0.001069 0.010000 9 6 0 5.148417 1.159172 -0.069183 10 6 0 6.552773 1.178965 -0.060945 11 6 0 7.249351 -0.041747 0.035570 12 6 0 6.515340 -1.239427 0.121404 13 6 0 5.111292 -1.176751 0.108268 14 1 0 8.335792 -0.056737 0.042737 15 1 0 4.568682 2.073743 -0.147872 16 1 0 7.082522 2.124650 -0.118339 17 1 0 7.011349 -2.202122 0.195867 18 1 0 4.502850 -2.073293 0.175585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1919547 0.0869414 0.0599339 Leave Link 202 at Wed Jul 16 10:50:53 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 1823.2080738058 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 10:51:03 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= 4344 LenP2D= 18250. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 10:51:20 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:51:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7633 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= 10073.0224767794 Leave Link 401 at Wed Jul 16 10:51:51 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.62975983703 DIIS: error= 1.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.62975983703 IErMin= 1 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 5.86D+00 BMatP= 5.86D+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=2.71D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47118348564 Delta-E= -3.841423648611 Rises=F Damp=F DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47118348564 IErMin= 2 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 8.23D+00 BMatP= 5.86D+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= -0.272 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.14D-01 DE=-3.84D+00 OVMax= 9.78D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.51892351962 Delta-E= 6.952259966024 Rises=F Damp=F DIIS: error= 1.06D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47118348564 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.86D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.042 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.89D-01 DE= 6.95D+00 OVMax= 9.93D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.12807095848 Delta-E= -7.609147438863 Rises=F Damp=F DIIS: error= 5.47D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.12807095848 IErMin= 4 ErrMin= 5.47D-02 ErrMax= 5.47D-02 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 5.86D+00 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.119D+00 0.288D+00 0.735D-01 0.519D+00 Coeff-En: 0.000D+00 0.266D+00 0.231D-01 0.711D+00 Coeff: 0.541D-01 0.276D+00 0.459D-01 0.624D+00 Gap= -0.157 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=2.68D-01 DE=-7.61D+00 OVMax= 9.08D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.82556179437 Delta-E= 0.302509164113 Rises=F Damp=F DIIS: error= 7.61D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.12807095848 IErMin= 4 ErrMin= 5.47D-02 ErrMax= 7.61D-02 EMaxC= 1.00D-01 BMatC= 2.70D+00 BMatP= 2.48D+00 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: 0.467D-01 0.108D+00-0.680D-01 0.526D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.572D+00 0.428D+00 Coeff: 0.112D-01 0.259D-01-0.163D-01 0.561D+00 0.418D+00 Gap= -0.006 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.53D-03 MaxDP=3.00D-01 DE= 3.03D-01 OVMax= 5.48D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.68995415044 Delta-E= -0.864392356074 Rises=F Damp=F DIIS: error= 4.96D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.68995415044 IErMin= 6 ErrMin= 4.96D-02 ErrMax= 4.96D-02 EMaxC= 1.00D-01 BMatC= 6.86D-01 BMatP= 2.48D+00 IDIUse=3 WtCom= 5.04D-01 WtEn= 4.96D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.935D-02 0.175D-01-0.234D-01 0.335D+00 0.255D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.126D+00 0.841D-01 0.790D+00 Coeff: 0.471D-02 0.882D-02-0.118D-01 0.231D+00 0.170D+00 0.597D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.73D-03 MaxDP=2.37D-01 DE=-8.64D-01 OVMax= 2.39D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.74033580799 Delta-E= -0.050381657544 Rises=F Damp=F DIIS: error= 4.90D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.74033580799 IErMin= 7 ErrMin= 4.90D-02 ErrMax= 4.90D-02 EMaxC= 1.00D-01 BMatC= 4.54D-01 BMatP= 6.86D-01 IDIUse=3 WtCom= 5.10D-01 WtEn= 4.90D-01 Coeff-Com: -0.656D-03-0.407D-02 0.184D-02 0.788D-01-0.146D-01 0.446D+00 Coeff-Com: 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.432D+00 Coeff-En: 0.568D+00 Coeff: -0.335D-03-0.208D-02 0.938D-03 0.402D-01-0.747D-02 0.439D+00 Coeff: 0.530D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.95D-03 MaxDP=1.12D-01 DE=-5.04D-02 OVMax= 1.32D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.85872750142 Delta-E= -0.118391693431 Rises=F Damp=F DIIS: error= 9.43D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85872750142 IErMin= 8 ErrMin= 9.43D-03 ErrMax= 9.43D-03 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 4.54D-01 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02 Coeff-Com: 0.415D-03 0.536D-03-0.986D-03-0.161D-01-0.911D-02 0.144D+00 Coeff-Com: 0.258D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.225D-02 0.998D+00 Coeff: 0.376D-03 0.486D-03-0.893D-03-0.146D-01-0.825D-02 0.130D+00 Coeff: 0.234D+00 0.659D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.70D-04 MaxDP=2.25D-02 DE=-1.18D-01 OVMax= 5.05D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86467337669 Delta-E= -0.005945875271 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86467337669 IErMin= 9 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 2.24D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.192D-03 0.134D-02-0.208D-02-0.181D-01 0.137D-02-0.326D-02 Coeff-Com: 0.372D-01 0.420D+00 0.563D+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 0.142D+00 0.858D+00 Coeff: 0.188D-03 0.130D-02-0.203D-02-0.177D-01 0.133D-02-0.318D-02 Coeff: 0.363D-01 0.414D+00 0.570D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=6.81D-03 DE=-5.95D-03 OVMax= 1.80D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86570145837 Delta-E= -0.001028081686 Rises=F Damp=F DIIS: error= 7.19D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86570145837 IErMin=10 ErrMin= 7.19D-04 ErrMax= 7.19D-04 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03 Coeff-Com: 0.690D-04 0.188D-03-0.464D-03-0.699D-02 0.149D-02-0.106D-01 Coeff-Com: -0.107D-02 0.143D+00 0.285D+00 0.590D+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: 0.685D-04 0.186D-03-0.461D-03-0.694D-02 0.148D-02-0.105D-01 Coeff: -0.106D-02 0.142D+00 0.283D+00 0.593D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.69D-05 MaxDP=1.90D-03 DE=-1.03D-03 OVMax= 4.54D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86575266884 Delta-E= -0.000051210466 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86575266884 IErMin=11 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.622D-04-0.152D-03 0.336D-03 0.231D-04 0.206D-03-0.314D-02 Coeff-Com: -0.495D-02-0.495D-02 0.587D-01 0.324D+00 0.630D+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: -0.620D-04-0.152D-03 0.335D-03 0.230D-04 0.205D-03-0.313D-02 Coeff: -0.494D-02-0.494D-02 0.585D-01 0.323D+00 0.631D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=1.10D-03 DE=-5.12D-05 OVMax= 1.68D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86576421309 Delta-E= -0.000011544253 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86576421309 IErMin=12 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.115D-04-0.178D-04 0.115D-03 0.635D-03-0.206D-03 0.471D-03 Coeff-Com: 0.128D-03-0.191D-01-0.332D-01-0.556D-01 0.763D-01 0.103D+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: 0.115D-04-0.178D-04 0.115D-03 0.635D-03-0.206D-03 0.471D-03 Coeff: 0.128D-03-0.191D-01-0.331D-01-0.555D-01 0.762D-01 0.103D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=9.48D-04 DE=-1.15D-05 OVMax= 2.00D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86576665208 Delta-E= -0.000002438984 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86576665208 IErMin=13 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-05 0.312D-04-0.543D-04 0.303D-03-0.103D-03 0.756D-03 Coeff-Com: 0.904D-03-0.846D-02-0.346D-01-0.902D-01-0.106D+00 0.563D+00 Coeff-Com: 0.674D+00 Coeff: 0.764D-05 0.312D-04-0.543D-04 0.303D-03-0.103D-03 0.756D-03 Coeff: 0.904D-03-0.846D-02-0.346D-01-0.902D-01-0.106D+00 0.563D+00 Coeff: 0.674D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=4.68D-04 DE=-2.44D-06 OVMax= 8.85D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86576815889 Delta-E= -0.000001506814 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86576815889 IErMin=14 ErrMin= 5.77D-05 ErrMax= 5.77D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-05 0.192D-04-0.401D-04 0.396D-04-0.181D-04 0.192D-03 Coeff-Com: 0.893D-04-0.315D-03-0.768D-02-0.261D-01-0.434D-01 0.402D-01 Coeff-Com: 0.207D+00 0.830D+00 Coeff: 0.509D-05 0.192D-04-0.401D-04 0.396D-04-0.181D-04 0.192D-03 Coeff: 0.893D-04-0.315D-03-0.768D-02-0.261D-01-0.434D-01 0.402D-01 Coeff: 0.207D+00 0.830D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=2.71D-04 DE=-1.51D-06 OVMax= 4.56D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86576843376 Delta-E= -0.000000274874 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86576843376 IErMin=15 ErrMin= 4.12D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-05-0.659D-05 0.378D-05-0.110D-03 0.492D-04-0.279D-03 Coeff-Com: -0.579D-03 0.432D-02 0.152D-01 0.325D-01 0.337D-01-0.319D+00 Coeff-Com: -0.252D+00 0.665D+00 0.821D+00 Coeff: -0.153D-05-0.659D-05 0.378D-05-0.110D-03 0.492D-04-0.279D-03 Coeff: -0.579D-03 0.432D-02 0.152D-01 0.325D-01 0.337D-01-0.319D+00 Coeff: -0.252D+00 0.665D+00 0.821D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=2.63D-04 DE=-2.75D-07 OVMax= 4.15D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86576863347 Delta-E= -0.000000199703 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86576863347 IErMin=16 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05-0.730D-05 0.934D-05-0.830D-04 0.292D-04-0.172D-03 Coeff-Com: -0.256D-03 0.255D-02 0.946D-02 0.205D-01 0.192D-01-0.176D+00 Coeff-Com: -0.146D+00 0.207D+00 0.416D+00 0.649D+00 Coeff: -0.219D-05-0.730D-05 0.934D-05-0.830D-04 0.292D-04-0.172D-03 Coeff: -0.256D-03 0.255D-02 0.946D-02 0.205D-01 0.192D-01-0.176D+00 Coeff: -0.146D+00 0.207D+00 0.416D+00 0.649D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=9.61D-05 DE=-2.00D-07 OVMax= 1.37D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86576866520 Delta-E= -0.000000031736 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86576866520 IErMin=17 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-06-0.145D-05 0.507D-05-0.426D-04-0.468D-05-0.155D-06 Coeff-Com: 0.175D-03 0.172D-03-0.413D-03-0.200D-02-0.712D-02 0.295D-01 Coeff-Com: 0.337D-01-0.179D+00-0.119D+00 0.452D+00 0.792D+00 Coeff: -0.240D-06-0.145D-05 0.507D-05-0.426D-04-0.468D-05-0.155D-06 Coeff: 0.175D-03 0.172D-03-0.413D-03-0.200D-02-0.712D-02 0.295D-01 Coeff: 0.337D-01-0.179D+00-0.119D+00 0.452D+00 0.792D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=7.68D-05 DE=-3.17D-08 OVMax= 1.07D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86576867999 Delta-E= -0.000000014788 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86576867999 IErMin=18 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-07 0.461D-06-0.404D-06-0.145D-04-0.350D-05 0.170D-04 Coeff-Com: 0.127D-03-0.190D-03-0.163D-02-0.369D-02-0.512D-02 0.387D-01 Coeff-Com: 0.358D-01-0.990D-01-0.118D+00 0.126D-01 0.281D+00 0.860D+00 Coeff: -0.685D-07 0.461D-06-0.404D-06-0.145D-04-0.350D-05 0.170D-04 Coeff: 0.127D-03-0.190D-03-0.163D-02-0.369D-02-0.512D-02 0.387D-01 Coeff: 0.358D-01-0.990D-01-0.118D+00 0.126D-01 0.281D+00 0.860D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=3.12D-05 DE=-1.48D-08 OVMax= 3.32D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86576868163 Delta-E= -0.000000001634 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86576868163 IErMin=19 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-06 0.407D-06-0.254D-06-0.975D-06-0.141D-05 0.762D-05 Coeff-Com: 0.344D-04-0.840D-04-0.528D-03-0.102D-02-0.900D-03 0.127D-01 Coeff-Com: 0.590D-02-0.178D-01-0.348D-01-0.506D-01 0.348D-01 0.351D+00 Coeff-Com: 0.701D+00 Coeff: 0.197D-06 0.407D-06-0.254D-06-0.975D-06-0.141D-05 0.762D-05 Coeff: 0.344D-04-0.840D-04-0.528D-03-0.102D-02-0.900D-03 0.127D-01 Coeff: 0.590D-02-0.178D-01-0.348D-01-0.506D-01 0.348D-01 0.351D+00 Coeff: 0.701D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=6.52D-06 DE=-1.63D-09 OVMax= 7.29D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86576868176 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86576868176 IErMin=20 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 7.89D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-08 0.333D-07-0.587D-07 0.450D-06-0.141D-06-0.190D-06 Coeff-Com: -0.233D-05 0.134D-04 0.583D-04 0.324D-03 0.589D-03-0.345D-03 Coeff-Com: -0.418D-02 0.608D-02 0.560D-03-0.243D-01-0.168D-01 0.503D-01 Coeff-Com: 0.372D+00 0.616D+00 Coeff: -0.419D-08 0.333D-07-0.587D-07 0.450D-06-0.141D-06-0.190D-06 Coeff: -0.233D-05 0.134D-04 0.583D-04 0.324D-03 0.589D-03-0.345D-03 Coeff: -0.418D-02 0.608D-02 0.560D-03-0.243D-01-0.168D-01 0.503D-01 Coeff: 0.372D+00 0.616D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=1.73D-06 DE=-1.31D-10 OVMax= 4.52D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86576868181 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86576868181 IErMin=20 ErrMin= 8.70D-08 ErrMax= 8.70D-08 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 7.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-08-0.117D-07 0.500D-06-0.429D-07 0.541D-07-0.273D-05 Coeff-Com: -0.154D-06 0.205D-04 0.575D-04 0.155D-03-0.566D-03-0.722D-03 Coeff-Com: 0.113D-02 0.239D-02 0.919D-04-0.686D-02-0.147D-01 0.133D-01 Coeff-Com: 0.132D+00 0.874D+00 Coeff: 0.128D-08-0.117D-07 0.500D-06-0.429D-07 0.541D-07-0.273D-05 Coeff: -0.154D-06 0.205D-04 0.575D-04 0.155D-03-0.566D-03-0.722D-03 Coeff: 0.113D-02 0.239D-02 0.919D-04-0.686D-02-0.147D-01 0.133D-01 Coeff: 0.132D+00 0.874D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=4.85D-07 DE=-5.64D-11 OVMax= 1.84D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86576868181 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86576868181 IErMin=20 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-08 0.204D-06 0.258D-08 0.256D-07-0.102D-05-0.223D-05 Coeff-Com: 0.184D-06-0.168D-04-0.293D-04-0.144D-03 0.231D-03-0.294D-03 Coeff-Com: 0.753D-03 0.299D-02-0.394D-03-0.118D-01-0.414D-01-0.261D-01 Coeff-Com: 0.363D+00 0.713D+00 Coeff: -0.833D-08 0.204D-06 0.258D-08 0.256D-07-0.102D-05-0.223D-05 Coeff: 0.184D-06-0.168D-04-0.293D-04-0.144D-03 0.231D-03-0.294D-03 Coeff: 0.753D-03 0.299D-02-0.394D-03-0.118D-01-0.414D-01-0.261D-01 Coeff: 0.363D+00 0.713D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=2.52D-07 DE= 1.36D-12 OVMax= 1.00D-06 SCF Done: E(UB+HF-LYP) = -1268.86576868 A.U. after 22 cycles Convg = 0.6342D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245669447131D+02 PE=-6.416054654853D+03 EE= 2.699413867653D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 10:57:18 2008, MaxMem= 1009254400 cpu: 1258.2 (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= 4344 LenP2D= 18250. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:57:39 2008, MaxMem= 1009254400 cpu: 40.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:57:50 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 10:59:03 2008, MaxMem= 1009254400 cpu: 248.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.27539119D+00-9.92886303D-03 9.89110936D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000386958 0.000301686 -0.000622985 2 47 -0.000288082 -0.001343424 0.001092367 3 47 -0.000425539 0.000224656 0.000098597 4 47 -0.000667556 0.000640267 -0.000455922 5 47 0.000065399 -0.000366372 -0.000812410 6 47 0.000373676 0.000548414 0.000135731 7 47 0.000707783 0.000210431 -0.000074084 8 7 -0.000355343 0.000366475 0.000689153 9 6 -0.000010838 -0.001035539 0.000195446 10 6 0.000814428 0.001123250 -0.000728491 11 6 -0.000733239 -0.000245575 0.000271744 12 6 0.000068913 -0.000063941 0.000355083 13 6 0.000054473 -0.000228906 -0.000404211 14 1 0.000127059 0.000091697 -0.000012388 15 1 0.000002123 0.000356493 -0.000017770 16 1 -0.000133160 -0.000545219 0.000287210 17 1 -0.000058071 0.000140285 0.000009829 18 1 0.000071014 -0.000174678 -0.000006899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343424 RMS 0.000486071 Leave Link 716 at Wed Jul 16 10:59:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000659285 RMS 0.000237466 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= 1.23D+00 RLast= 4.02D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00202 0.00241 0.01195 0.01672 0.01794 Eigenvalues --- 0.01932 0.02006 0.02106 0.02144 0.02207 Eigenvalues --- 0.02240 0.02360 0.03127 0.05200 0.06458 Eigenvalues --- 0.06955 0.07705 0.07868 0.08210 0.08733 Eigenvalues --- 0.09404 0.09822 0.10378 0.11559 0.12110 Eigenvalues --- 0.13043 0.15726 0.16000 0.16002 0.16010 Eigenvalues --- 0.16025 0.17540 0.21454 0.22016 0.23379 Eigenvalues --- 0.24719 0.24969 0.30799 0.35010 0.35167 Eigenvalues --- 0.35346 0.35653 0.36358 0.42682 0.43447 Eigenvalues --- 0.46424 0.49775 0.518881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.11601819D-04. Quartic linear search produced a step of 0.32372. Iteration 1 RMS(Cart)= 0.02136066 RMS(Int)= 0.00089415 Iteration 2 RMS(Cart)= 0.00038725 RMS(Int)= 0.00072099 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00072099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30174 0.00023 0.01430 -0.00075 0.01264 5.31438 R2 5.34779 -0.00036 0.00887 -0.00635 0.00355 5.35134 R3 5.33276 -0.00025 -0.00930 -0.00361 -0.01185 5.32090 R4 4.42138 -0.00066 0.00714 -0.00900 -0.00185 4.41953 R5 5.31953 -0.00004 0.00156 -0.00094 -0.00043 5.31910 R6 5.44322 -0.00059 -0.00022 -0.00853 -0.00979 5.43343 R7 5.39365 -0.00050 0.02390 -0.00499 0.01712 5.41077 R8 5.41198 -0.00027 0.00665 -0.00498 0.00050 5.41248 R9 5.35812 -0.00047 0.00162 -0.00604 -0.00551 5.35261 R10 5.54843 -0.00025 0.00105 -0.00695 -0.00473 5.54369 R11 5.24075 -0.00033 0.00059 -0.00708 -0.00521 5.23554 R12 5.23883 -0.00029 0.01041 -0.00796 0.00377 5.24260 R13 5.51120 0.00013 0.01644 -0.00171 0.01595 5.52715 R14 2.57104 -0.00015 0.00033 -0.00046 -0.00013 2.57091 R15 2.56974 0.00008 -0.00026 0.00034 0.00008 2.56981 R16 2.65416 0.00015 0.00098 0.00009 0.00106 2.65522 R17 2.05166 -0.00004 -0.00016 -0.00017 -0.00033 2.05133 R18 2.66222 -0.00063 -0.00089 -0.00139 -0.00228 2.65994 R19 2.05124 -0.00002 0.00119 -0.00106 0.00013 2.05137 R20 2.65947 0.00010 0.00022 0.00015 0.00038 2.65984 R21 2.05332 0.00002 -0.00001 0.00008 0.00007 2.05339 R22 2.65602 -0.00030 0.00032 -0.00071 -0.00039 2.65563 R23 2.05133 -0.00004 0.00003 -0.00016 -0.00012 2.05121 R24 2.05148 0.00005 -0.00004 0.00018 0.00013 2.05161 A1 2.10032 -0.00007 -0.00278 -0.00057 -0.00415 2.09617 A2 2.07297 0.00026 0.00403 0.00110 0.00532 2.07829 A3 2.10987 -0.00020 -0.00112 -0.00057 -0.00142 2.10845 A4 2.13290 -0.00006 0.00254 -0.00032 0.00221 2.13511 A5 2.12095 0.00009 0.00051 0.00151 0.00173 2.12268 A6 2.09048 0.00005 -0.00004 0.00044 0.00000 2.09048 A7 3.03622 0.00058 0.00860 0.00849 0.01674 3.05296 A8 2.10126 -0.00010 -0.00398 -0.00154 -0.00492 2.09634 A9 2.00839 0.00014 0.00340 0.00322 0.00470 2.01309 A10 2.98464 0.00060 0.00671 0.00683 0.01326 2.99789 A11 2.08660 0.00012 0.00289 0.00033 0.00245 2.08905 A12 2.08358 0.00002 0.00375 0.00091 0.00336 2.08695 A13 2.06598 0.00006 0.00737 0.00293 0.00837 2.07435 A14 2.12663 0.00009 0.00225 0.00436 0.00278 2.12941 A15 2.08679 -0.00013 0.00245 -0.00012 -0.00016 2.08662 A16 2.07873 0.00011 0.00483 0.00128 0.00448 2.08321 A17 2.10713 -0.00004 0.00043 -0.00030 0.00013 2.10726 A18 2.10055 0.00013 -0.00100 0.00076 -0.00025 2.10031 A19 2.07548 -0.00009 0.00057 -0.00043 0.00013 2.07561 A20 2.13315 -0.00001 -0.00118 0.00034 -0.00085 2.13230 A21 2.02946 0.00003 0.00028 0.00018 0.00045 2.02991 A22 2.12054 -0.00002 0.00094 -0.00049 0.00044 2.12098 A23 2.07440 0.00007 0.00078 0.00015 0.00092 2.07532 A24 2.09433 -0.00041 -0.00071 -0.00248 -0.00322 2.09112 A25 2.11440 0.00034 -0.00002 0.00239 0.00235 2.11675 A26 2.07568 -0.00003 0.00006 -0.00033 -0.00027 2.07542 A27 2.10227 0.00015 -0.00024 0.00113 0.00090 2.10316 A28 2.10524 -0.00012 0.00017 -0.00081 -0.00064 2.10460 A29 2.07430 0.00007 -0.00033 0.00049 0.00015 2.07446 A30 2.11835 -0.00006 0.00070 -0.00062 0.00008 2.11843 A31 2.09053 -0.00002 -0.00037 0.00013 -0.00024 2.09029 A32 2.13333 -0.00003 0.00012 -0.00017 -0.00006 2.13327 A33 2.02930 0.00004 0.00049 0.00014 0.00064 2.02994 A34 2.12055 -0.00002 -0.00062 0.00003 -0.00058 2.11997 A35 3.14740 -0.00007 0.00041 -0.00070 -0.00025 3.14715 A36 3.10532 0.00030 -0.00417 -0.00254 -0.00655 3.09877 A37 3.12321 0.00024 0.00079 0.00095 0.00182 3.12502 A38 3.24587 -0.00055 -0.00235 -0.00158 -0.00389 3.24198 D1 2.96638 0.00031 0.02217 0.01892 0.04097 3.00735 D2 -0.21347 0.00049 0.01930 0.02421 0.04348 -0.16999 D3 0.02566 -0.00047 -0.00676 -0.00500 -0.01180 0.01386 D4 3.12900 -0.00029 -0.00963 0.00029 -0.00929 3.11971 D5 0.04395 0.00028 -0.02913 -0.01858 -0.04734 -0.00338 D6 -3.09086 0.00009 -0.01687 -0.01248 -0.02914 -3.12000 D7 0.01447 -0.00026 0.03227 0.02099 0.05306 0.06753 D8 -3.13405 -0.00007 0.01966 0.01477 0.03458 -3.09947 D9 3.07755 0.00011 0.00372 0.00532 0.00913 3.08668 D10 -0.07130 0.00015 0.00044 0.01057 0.01108 -0.06022 D11 -0.05722 -0.00008 0.01601 0.01145 0.02746 -0.02976 D12 3.07711 -0.00004 0.01273 0.01670 0.02942 3.10653 D13 -0.17580 0.00006 0.03964 0.02896 0.06916 -0.10664 D14 0.25596 -0.00041 -0.05778 -0.04335 -0.10167 0.15429 D15 -0.19932 0.00045 0.06263 0.04658 0.10894 -0.09038 D16 0.05834 -0.00010 -0.04750 -0.03438 -0.08220 -0.02386 D17 3.14125 -0.00014 -0.00544 -0.00051 -0.00597 3.13528 D18 -0.00885 0.00009 -0.00202 0.00443 0.00239 -0.00646 D19 0.00681 -0.00017 -0.00221 -0.00570 -0.00789 -0.00108 D20 3.13990 0.00005 0.00120 -0.00076 0.00047 3.14037 D21 3.14076 0.00012 0.00168 0.00505 0.00674 -3.13569 D22 0.00020 0.00009 0.00193 0.00142 0.00336 0.00356 D23 -0.00797 0.00015 -0.00154 0.01022 0.00866 0.00070 D24 3.13466 0.00012 -0.00129 0.00658 0.00528 3.13994 D25 -0.00251 0.00011 0.00476 -0.00104 0.00371 0.00121 D26 -3.13352 -0.00013 0.00111 -0.00717 -0.00605 -3.13957 D27 -3.13515 -0.00012 0.00117 -0.00624 -0.00508 -3.14023 D28 0.01702 -0.00036 -0.00248 -0.01237 -0.01484 0.00218 D29 -0.00077 -0.00003 -0.00353 0.00338 -0.00015 -0.00093 D30 3.14002 -0.00002 -0.00474 0.00276 -0.00198 3.13803 D31 3.13012 0.00021 0.00016 0.00956 0.00972 3.13984 D32 -0.01228 0.00021 -0.00106 0.00894 0.00789 -0.00439 D33 -0.00030 0.00001 0.00004 0.00083 0.00087 0.00057 D34 3.14017 0.00004 0.00036 0.00023 0.00059 3.14076 D35 -3.14109 0.00001 0.00125 0.00145 0.00270 -3.13839 D36 -0.00061 0.00004 0.00157 0.00085 0.00242 0.00181 D37 0.00477 -0.00008 0.00260 -0.00783 -0.00522 -0.00045 D38 -3.13791 -0.00004 0.00233 -0.00400 -0.00167 -3.13958 D39 -3.13572 -0.00010 0.00228 -0.00724 -0.00495 -3.14067 D40 0.00478 -0.00007 0.00202 -0.00341 -0.00139 0.00339 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.126906 0.001800 NO RMS Displacement 0.021347 0.001200 NO Predicted change in Energy=-7.943351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:59:25 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 0.028470 -0.000693 0.005613 2 47 0 0.015004 -0.063848 2.817123 3 47 0 2.468445 -0.113854 1.438385 4 47 0 2.421119 -0.376474 4.359820 5 47 0 -0.014572 -0.250624 5.674128 6 47 0 -2.426543 -0.246287 4.303386 7 47 0 -2.424486 -0.147966 1.380199 8 7 0 0.086482 0.164770 -2.326521 9 6 0 -1.063783 0.157396 -3.052954 10 6 0 -1.064449 0.262548 -4.454097 11 6 0 0.165740 0.377885 -5.128348 12 6 0 1.355697 0.385198 -4.376626 13 6 0 1.275004 0.276348 -2.977874 14 1 0 0.195615 0.457433 -6.211627 15 1 0 -1.987505 0.065293 -2.490278 16 1 0 -2.005330 0.254465 -4.995458 17 1 0 2.326070 0.471454 -4.855321 18 1 0 2.165550 0.279329 -2.356913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812251 0.000000 3 Ag 2.831805 2.814745 0.000000 4 Ag 4.982479 2.875246 2.933597 0.000000 5 Ag 5.674185 2.863257 4.911781 2.770529 0.000000 6 Ag 4.955629 2.864160 5.673330 4.849738 2.774267 7 Ag 2.815700 2.832479 4.893396 5.693000 4.925043 8 N 2.338716 5.149218 4.463843 7.102861 8.012063 9 C 3.251590 5.972481 5.720344 8.208458 8.799391 10 C 4.599215 7.358150 6.880724 9.499614 10.195417 11 C 5.149730 7.959167 6.976119 9.781673 10.822246 12 C 4.595048 7.331379 5.941516 8.834068 10.163639 13 C 3.245272 5.940145 4.591286 7.455301 8.763438 14 H 6.236337 9.045589 8.000926 10.835302 11.908682 15 H 3.209047 5.674083 5.943230 8.158123 8.405343 16 H 5.404828 8.075858 7.845041 10.368836 10.865463 17 H 5.397274 8.030814 6.322468 9.254558 10.810611 18 H 3.197977 5.613668 3.827614 6.753510 8.338550 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.924841 0.000000 8 N 7.102107 4.488044 0.000000 9 C 7.492383 4.647322 1.360467 0.000000 10 C 8.877371 6.004767 2.420905 1.405083 0.000000 11 C 9.801383 7.024740 2.811038 2.422314 1.407580 12 C 9.489295 6.907610 2.421245 2.767289 2.424489 13 C 8.184824 5.732283 1.359887 2.343013 2.766308 14 H 10.859854 8.054021 3.897642 3.413697 2.171325 15 H 6.814962 3.900900 2.082819 1.085518 2.178882 16 H 9.321838 6.402081 3.392189 2.160846 1.085539 17 H 10.343326 7.863407 3.391849 3.852047 3.420561 18 H 8.106983 5.934393 2.082444 3.305743 3.851150 11 12 13 14 15 11 C 0.000000 12 C 1.407529 0.000000 13 C 2.421841 1.405300 0.000000 14 H 1.086607 2.172151 3.413947 0.000000 15 H 3.419589 3.851967 3.305489 4.332231 0.000000 16 H 2.178632 3.420021 3.851196 2.522781 2.512376 17 H 2.179524 1.085455 2.160466 2.525589 4.936124 18 H 3.419035 2.178603 1.085668 4.332573 4.160705 16 17 18 16 H 0.000000 17 H 4.339095 0.000000 18 H 4.935461 2.510920 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 2.105133 0.024647 -0.007059 2 47 0 -0.704950 -0.001678 0.100153 3 47 0 0.703413 -2.435877 -0.018083 4 47 0 -2.228936 -2.431293 -0.103517 5 47 0 -3.568151 -0.013406 0.086629 6 47 0 -2.234521 2.417482 -0.007037 7 47 0 0.688986 2.457026 -0.085985 8 7 0 4.443598 0.000446 0.017165 9 6 0 5.151620 1.160685 -0.041335 10 6 0 6.556403 1.181700 -0.021269 11 6 0 7.254036 -0.038088 0.060630 12 6 0 6.521341 -1.238367 0.120847 13 6 0 5.117550 -1.178026 0.096441 14 1 0 8.340461 -0.052238 0.074586 15 1 0 4.571164 2.075768 -0.104903 16 1 0 7.082683 2.129984 -0.067966 17 1 0 7.018297 -2.201313 0.183957 18 1 0 4.510791 -2.077132 0.142558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1923835 0.0867196 0.0598358 Leave Link 202 at Wed Jul 16 10:59:36 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 1822.5930602599 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 10:59:47 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= 4344 LenP2D= 18241. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:00:03 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:00:14 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= 0.7574 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= 10073.8139597998 Leave Link 401 at Wed Jul 16 11:00:34 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86509500664 DIIS: error= 2.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86509500664 IErMin= 1 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.26D-04 MaxDP=1.75D-02 OVMax= 8.49D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86527635913 Delta-E= -0.000181352483 Rises=F Damp=T DIIS: error= 1.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86527635913 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 6.05D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.336D+01 0.436D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.330D+01 0.430D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.75D-04 MaxDP=1.37D-02 DE=-1.81D-04 OVMax= 1.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86588429281 Delta-E= -0.000607933683 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86588429281 IErMin= 3 ErrMin= 4.38D-05 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 6.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+01 0.159D+01 0.639D+00 Coeff: -0.123D+01 0.159D+01 0.639D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=4.17D-04 DE=-6.08D-04 OVMax= 1.17D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86588515692 Delta-E= -0.000000864112 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86588515692 IErMin= 4 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.170D+00 0.364D+00 0.599D+00 Coeff: -0.133D+00 0.170D+00 0.364D+00 0.599D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.52D-04 DE=-8.64D-07 OVMax= 4.60D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86588547597 Delta-E= -0.000000319050 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86588547597 IErMin= 5 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.174D-01 0.168D+00 0.354D+00 0.484D+00 Coeff: 0.123D-01-0.174D-01 0.168D+00 0.354D+00 0.484D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.17D-04 DE=-3.19D-07 OVMax= 4.06D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86588553798 Delta-E= -0.000000062007 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86588553798 IErMin= 6 ErrMin= 7.92D-06 ErrMax= 7.92D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-01-0.504D-01 0.216D-01 0.764D-01 0.302D+00 0.611D+00 Coeff: 0.386D-01-0.504D-01 0.216D-01 0.764D-01 0.302D+00 0.611D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=6.13D-05 DE=-6.20D-08 OVMax= 3.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86588555940 Delta-E= -0.000000021420 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86588555940 IErMin= 7 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.287D-01-0.146D-01-0.224D-01 0.104D+00 0.375D+00 Coeff-Com: 0.564D+00 Coeff: 0.221D-01-0.287D-01-0.146D-01-0.224D-01 0.104D+00 0.375D+00 Coeff: 0.564D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=3.09D-05 DE=-2.14D-08 OVMax= 2.58D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86588556968 Delta-E= -0.000000010285 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86588556968 IErMin= 8 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-02 0.103D-01-0.110D-01-0.414D-01-0.780D-01-0.140D+00 Coeff-Com: 0.122D+00 0.115D+01 Coeff: -0.782D-02 0.103D-01-0.110D-01-0.414D-01-0.780D-01-0.140D+00 Coeff: 0.122D+00 0.115D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=6.17D-05 DE=-1.03D-08 OVMax= 4.13D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86588557818 Delta-E= -0.000000008496 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86588557818 IErMin= 9 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.226D-01-0.822D-03-0.234D-01-0.116D+00-0.302D+00 Coeff-Com: -0.176D+00 0.926D+00 0.687D+00 Coeff: -0.173D-01 0.226D-01-0.822D-03-0.234D-01-0.116D+00-0.302D+00 Coeff: -0.176D+00 0.926D+00 0.687D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=3.79D-05 DE=-8.50D-09 OVMax= 2.92D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86588558093 Delta-E= -0.000000002751 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86588558093 IErMin=10 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-02 0.103D-01 0.149D-02-0.518D-02-0.485D-01-0.141D+00 Coeff-Com: -0.123D+00 0.313D+00 0.366D+00 0.634D+00 Coeff: -0.790D-02 0.103D-01 0.149D-02-0.518D-02-0.485D-01-0.141D+00 Coeff: -0.123D+00 0.313D+00 0.366D+00 0.634D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=1.22D-05 DE=-2.75D-09 OVMax= 7.46D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86588558113 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86588558113 IErMin=11 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03 0.101D-02 0.113D-02 0.177D-02-0.289D-02-0.160D-01 Coeff-Com: -0.345D-01-0.129D-01 0.530D-01 0.364D+00 0.647D+00 Coeff: -0.785D-03 0.101D-02 0.113D-02 0.177D-02-0.289D-02-0.160D-01 Coeff: -0.345D-01-0.129D-01 0.530D-01 0.364D+00 0.647D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=3.45D-06 DE=-2.00D-10 OVMax= 2.17D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86588558117 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86588558117 IErMin=12 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 6.37D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.153D-02 0.410D-03 0.213D-02 0.859D-02 0.197D-01 Coeff-Com: 0.308D-02-0.695D-01-0.423D-01 0.914D-01 0.409D+00 0.578D+00 Coeff: 0.117D-02-0.153D-02 0.410D-03 0.213D-02 0.859D-02 0.197D-01 Coeff: 0.308D-02-0.695D-01-0.423D-01 0.914D-01 0.409D+00 0.578D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=4.68D-07 DE=-4.00D-11 OVMax= 4.16D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86588558117 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86588558117 IErMin=13 ErrMin= 4.42D-08 ErrMax= 4.42D-08 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 6.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-03-0.897D-03 0.268D-04 0.769D-03 0.457D-02 0.118D-01 Coeff-Com: 0.741D-02-0.324D-01-0.277D-01-0.170D-01 0.971D-01 0.272D+00 Coeff-Com: 0.684D+00 Coeff: 0.688D-03-0.897D-03 0.268D-04 0.769D-03 0.457D-02 0.118D-01 Coeff: 0.741D-02-0.324D-01-0.277D-01-0.170D-01 0.971D-01 0.272D+00 Coeff: 0.684D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=2.36D-07 DE=-2.73D-12 OVMax= 1.45D-06 SCF Done: E(UB+HF-LYP) = -1268.86588558 A.U. after 13 cycles Convg = 0.7574D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245685900371D+02 PE=-6.414828731290D+03 EE= 2.698801195412D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:04:07 2008, MaxMem= 1009254400 cpu: 804.4 (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= 4344 LenP2D= 18241. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:04:28 2008, MaxMem= 1009254400 cpu: 40.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:04:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:05:52 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.28264763D+00-1.07504701D-02 1.11092697D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000569514 0.000241172 -0.000328580 2 47 -0.000364460 -0.001216762 0.001142236 3 47 -0.000395121 0.000247047 -0.000023503 4 47 -0.000455437 0.000416137 -0.000420313 5 47 -0.000135813 -0.000110191 -0.001228604 6 47 0.000456573 0.000386491 -0.000003083 7 47 0.000381650 0.000211093 0.000253357 8 7 -0.000349599 -0.000325935 0.000777049 9 6 0.000431659 0.000074171 -0.000127039 10 6 -0.000323291 0.000037851 0.000082087 11 6 0.000053276 -0.000172911 -0.000095001 12 6 0.000054914 -0.000167490 0.000278705 13 6 0.000125211 0.000322974 -0.000405605 14 1 0.000062320 0.000160537 0.000022622 15 1 -0.000070117 0.000077550 0.000008103 16 1 0.000004907 -0.000111105 0.000083714 17 1 -0.000024803 0.000045601 -0.000037515 18 1 -0.000021382 -0.000116230 0.000021370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228604 RMS 0.000384967 Leave Link 716 at Wed Jul 16 11:06:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000838193 RMS 0.000203632 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= 1.47D+00 RLast= 2.22D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00132 0.00236 0.01197 0.01512 0.01745 Eigenvalues --- 0.01931 0.02006 0.02128 0.02149 0.02182 Eigenvalues --- 0.02241 0.02337 0.03191 0.05232 0.06309 Eigenvalues --- 0.06962 0.07481 0.07713 0.08104 0.08680 Eigenvalues --- 0.09373 0.09627 0.10363 0.11631 0.12069 Eigenvalues --- 0.13012 0.15775 0.15995 0.16000 0.16005 Eigenvalues --- 0.16022 0.16989 0.21569 0.22013 0.23393 Eigenvalues --- 0.24666 0.24967 0.30809 0.35013 0.35171 Eigenvalues --- 0.35347 0.35772 0.36360 0.42682 0.43485 Eigenvalues --- 0.46580 0.49765 0.520381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.27663612D-05. Quartic linear search produced a step of 0.93333. Iteration 1 RMS(Cart)= 0.02759902 RMS(Int)= 0.00123373 Iteration 2 RMS(Cart)= 0.00063595 RMS(Int)= 0.00087676 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00087676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31438 -0.00003 0.01180 -0.00295 0.00788 5.32226 R2 5.35134 -0.00047 0.00331 -0.00738 -0.00292 5.34841 R3 5.32090 -0.00001 -0.01106 0.00140 -0.00847 5.31243 R4 4.41953 -0.00062 -0.00173 -0.00830 -0.01003 4.40950 R5 5.31910 0.00007 -0.00040 0.00058 -0.00104 5.31805 R6 5.43343 -0.00043 -0.00914 -0.00744 -0.01776 5.41567 R7 5.41077 -0.00084 0.01598 -0.01051 0.00320 5.41397 R8 5.41248 -0.00022 0.00046 -0.00469 -0.00555 5.40693 R9 5.35261 -0.00038 -0.00514 -0.00581 -0.01223 5.34038 R10 5.54369 -0.00027 -0.00442 -0.00680 -0.00982 5.53387 R11 5.23554 -0.00023 -0.00486 -0.00455 -0.00787 5.22767 R12 5.24260 -0.00042 0.00352 -0.00851 -0.00338 5.23922 R13 5.52715 -0.00012 0.01488 -0.00462 0.01164 5.53879 R14 2.57091 -0.00019 -0.00012 -0.00026 -0.00038 2.57053 R15 2.56981 0.00018 0.00007 0.00056 0.00063 2.57044 R16 2.65522 -0.00015 0.00099 -0.00020 0.00079 2.65602 R17 2.05133 0.00006 -0.00030 0.00027 -0.00003 2.05130 R18 2.65994 0.00015 -0.00212 0.00075 -0.00137 2.65857 R19 2.05137 -0.00005 0.00012 0.00025 0.00037 2.05174 R20 2.65984 0.00006 0.00035 0.00030 0.00065 2.66049 R21 2.05339 -0.00001 0.00007 -0.00007 0.00000 2.05339 R22 2.65563 -0.00020 -0.00037 -0.00032 -0.00069 2.65494 R23 2.05121 0.00000 -0.00011 0.00008 -0.00003 2.05118 R24 2.05161 -0.00001 0.00012 -0.00012 0.00000 2.05162 A1 2.09617 0.00002 -0.00387 0.00001 -0.00469 2.09148 A2 2.07829 0.00012 0.00496 0.00034 0.00552 2.08381 A3 2.10845 -0.00014 -0.00133 -0.00041 -0.00142 2.10703 A4 2.13511 -0.00011 0.00207 -0.00134 0.00069 2.13580 A5 2.12268 0.00009 0.00162 0.00156 0.00272 2.12540 A6 2.09048 0.00006 0.00000 0.00044 0.00009 2.09056 A7 3.05296 0.00052 0.01562 0.00838 0.02289 3.07585 A8 2.09634 -0.00003 -0.00459 -0.00024 -0.00408 2.09227 A9 2.01309 0.00014 0.00439 0.00268 0.00454 2.01763 A10 2.99789 0.00053 0.01237 0.00659 0.01868 3.01657 A11 2.08905 0.00007 0.00229 -0.00049 0.00094 2.08999 A12 2.08695 -0.00002 0.00314 -0.00013 0.00150 2.08845 A13 2.07435 -0.00003 0.00781 0.00086 0.00637 2.08071 A14 2.12941 0.00017 0.00260 0.00352 0.00128 2.13069 A15 2.08662 -0.00015 -0.00015 -0.00153 -0.00460 2.08202 A16 2.08321 0.00004 0.00418 0.00008 0.00228 2.08549 A17 2.10726 -0.00009 0.00012 -0.00063 -0.00050 2.10676 A18 2.10031 0.00018 -0.00023 0.00109 0.00086 2.10116 A19 2.07561 -0.00009 0.00012 -0.00049 -0.00037 2.07523 A20 2.13230 0.00019 -0.00080 0.00096 0.00016 2.13245 A21 2.02991 -0.00006 0.00042 -0.00015 0.00025 2.03017 A22 2.12098 -0.00013 0.00041 -0.00081 -0.00043 2.12055 A23 2.07532 -0.00012 0.00086 -0.00070 0.00014 2.07546 A24 2.09112 -0.00002 -0.00300 0.00046 -0.00257 2.08855 A25 2.11675 0.00014 0.00219 0.00024 0.00241 2.11916 A26 2.07542 -0.00002 -0.00025 0.00003 -0.00021 2.07521 A27 2.10316 0.00008 0.00084 0.00035 0.00119 2.10435 A28 2.10460 -0.00006 -0.00059 -0.00038 -0.00097 2.10363 A29 2.07446 0.00003 0.00014 0.00017 0.00031 2.07477 A30 2.11843 -0.00006 0.00008 -0.00046 -0.00038 2.11805 A31 2.09029 0.00003 -0.00022 0.00029 0.00007 2.09036 A32 2.13327 0.00001 -0.00005 0.00003 -0.00003 2.13324 A33 2.02994 -0.00005 0.00059 -0.00046 0.00014 2.03007 A34 2.11997 0.00004 -0.00054 0.00044 -0.00010 2.11987 A35 3.14715 -0.00008 -0.00023 -0.00106 -0.00120 3.14595 A36 3.09877 0.00033 -0.00612 -0.00047 -0.00635 3.09242 A37 3.12502 0.00017 0.00169 0.00108 0.00285 3.12788 A38 3.24198 -0.00049 -0.00363 -0.00153 -0.00509 3.23689 D1 3.00735 0.00031 0.03824 0.02018 0.05838 3.06573 D2 -0.16999 0.00040 0.04058 0.01563 0.05633 -0.11366 D3 0.01386 -0.00040 -0.01102 -0.00032 -0.01159 0.00227 D4 3.11971 -0.00031 -0.00867 -0.00486 -0.01364 3.10607 D5 -0.00338 0.00023 -0.04418 -0.01156 -0.05533 -0.05871 D6 -3.12000 0.00008 -0.02720 -0.00897 -0.03587 3.12732 D7 0.06753 -0.00021 0.04952 0.01424 0.06361 0.13114 D8 -3.09947 -0.00004 0.03227 0.01161 0.04399 -3.05548 D9 3.08668 0.00013 0.00852 0.01011 0.01875 3.10543 D10 -0.06022 0.00008 0.01034 0.00545 0.01586 -0.04436 D11 -0.02976 -0.00003 0.02563 0.01272 0.03843 0.00867 D12 3.10653 -0.00008 0.02746 0.00806 0.03554 -3.14112 D13 -0.10664 -0.00001 0.06455 0.01985 0.08463 -0.02201 D14 0.15429 -0.00022 -0.09489 -0.03167 -0.12705 0.02724 D15 -0.09038 0.00025 0.10167 0.03469 0.13596 0.04558 D16 -0.02386 -0.00003 -0.07672 -0.02535 -0.10209 -0.12595 D17 3.13528 0.00001 -0.00557 0.00169 -0.00390 3.13138 D18 -0.00646 0.00001 0.00223 -0.00017 0.00204 -0.00442 D19 -0.00108 0.00005 -0.00737 0.00628 -0.00106 -0.00214 D20 3.14037 0.00006 0.00044 0.00442 0.00488 -3.13794 D21 -3.13569 0.00000 0.00629 -0.00344 0.00289 -3.13280 D22 0.00356 0.00006 0.00314 0.00337 0.00654 0.01009 D23 0.00070 -0.00005 0.00809 -0.00802 0.00005 0.00075 D24 3.13994 0.00002 0.00493 -0.00121 0.00370 -3.13955 D25 0.00121 -0.00003 0.00346 -0.00226 0.00119 0.00240 D26 -3.13957 -0.00004 -0.00564 0.00029 -0.00534 3.13828 D27 -3.14023 -0.00004 -0.00474 -0.00030 -0.00505 3.13791 D28 0.00218 -0.00004 -0.01385 0.00225 -0.01158 -0.00940 D29 -0.00093 0.00001 -0.00014 -0.00017 -0.00032 -0.00124 D30 3.13803 0.00008 -0.00185 0.00426 0.00241 3.14044 D31 3.13984 0.00002 0.00907 -0.00276 0.00633 -3.13702 D32 -0.00439 0.00009 0.00736 0.00167 0.00905 0.00466 D33 0.00057 -0.00001 0.00081 -0.00144 -0.00063 -0.00006 D34 3.14076 0.00003 0.00055 0.00147 0.00203 -3.14040 D35 -3.13839 -0.00008 0.00252 -0.00588 -0.00335 3.14145 D36 0.00181 -0.00004 0.00226 -0.00296 -0.00070 0.00111 D37 -0.00045 0.00003 -0.00488 0.00566 0.00079 0.00033 D38 -3.13958 -0.00004 -0.00156 -0.00149 -0.00305 3.14056 D39 -3.14067 -0.00001 -0.00462 0.00279 -0.00182 3.14069 D40 0.00339 -0.00008 -0.00130 -0.00436 -0.00566 -0.00227 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.166606 0.001800 NO RMS Displacement 0.027583 0.001200 NO Predicted change in Energy=-5.904632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:06:14 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 0.036089 -0.009228 0.000836 2 47 0 0.013030 -0.081947 2.816222 3 47 0 2.469195 -0.112977 1.442915 4 47 0 2.415127 -0.288310 4.365560 5 47 0 -0.022819 -0.296585 5.672893 6 47 0 -2.430012 -0.207663 4.300251 7 47 0 -2.410684 -0.217708 1.369330 8 7 0 0.090099 0.159353 -2.325849 9 6 0 -1.062260 0.168968 -3.048554 10 6 0 -1.066294 0.281325 -4.449553 11 6 0 0.162260 0.384426 -5.127246 12 6 0 1.354956 0.373143 -4.379284 13 6 0 1.277895 0.259350 -2.981089 14 1 0 0.190548 0.471420 -6.209994 15 1 0 -1.985592 0.090410 -2.483224 16 1 0 -2.010304 0.281590 -4.985900 17 1 0 2.324492 0.451412 -4.861001 18 1 0 2.170801 0.245394 -2.363676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.816419 0.000000 3 Ag 2.830258 2.814193 0.000000 4 Ag 4.978807 2.865850 2.928398 0.000000 5 Ag 5.679637 2.864948 4.912897 2.766364 0.000000 6 Ag 4.960444 2.861224 5.672351 4.846249 2.772477 7 Ag 2.811217 2.826007 4.881557 5.680741 4.922273 8 N 2.333409 5.148306 4.465182 7.097965 8.012522 9 C 3.246060 5.967814 5.720486 8.201853 8.795500 10 C 4.594087 7.354481 6.883048 9.494787 10.192485 11 C 5.144716 7.958546 6.981145 9.779639 10.823171 12 C 4.590323 7.333701 5.947760 8.833672 10.168238 13 C 3.241310 5.943499 4.596699 7.454292 8.768827 14 H 6.231315 9.044904 8.006296 10.833664 11.909591 15 H 3.204322 5.666421 5.941470 8.149576 8.397886 16 H 5.398132 8.068404 7.845461 10.361419 10.857912 17 H 5.393184 8.035364 6.330785 9.256610 10.818147 18 H 3.195739 5.620896 3.835050 6.754787 8.348183 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931002 0.000000 8 N 7.098652 4.477771 0.000000 9 C 7.484486 4.635242 1.360267 0.000000 10 C 8.868930 5.992981 2.421207 1.405503 0.000000 11 C 9.795312 7.013423 2.811350 2.422154 1.406855 12 C 9.486709 6.897515 2.421191 2.766851 2.424009 13 C 8.184411 5.723577 1.360220 2.342871 2.766241 14 H 10.853282 8.042851 3.897956 3.414045 2.171390 15 H 6.804549 3.888163 2.082790 1.085501 2.178993 16 H 9.308498 6.387374 3.391534 2.159810 1.085736 17 H 10.342545 7.854084 3.391874 3.851601 3.419890 18 H 8.110529 5.927884 2.082825 3.305689 3.851098 11 12 13 14 15 11 C 0.000000 12 C 1.407871 0.000000 13 C 2.422040 1.404933 0.000000 14 H 1.086605 2.171867 3.413667 0.000000 15 H 3.419147 3.851525 3.305564 4.332386 0.000000 16 H 2.179584 3.420722 3.851235 2.525507 2.510089 17 H 2.179592 1.085438 2.160168 2.524658 4.935684 18 H 3.419194 2.178209 1.085668 4.332049 4.161000 16 17 18 16 H 0.000000 17 H 4.339919 0.000000 18 H 4.935484 2.510517 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 -2.108358 0.019703 0.007980 2 47 0 0.706547 -0.001158 -0.081958 3 47 0 -0.700430 -2.435298 0.040759 4 47 0 2.227948 -2.426407 0.046917 5 47 0 3.571060 -0.009283 -0.032663 6 47 0 2.232901 2.418779 -0.054514 7 47 0 -0.692495 2.445532 0.124696 8 7 0 -4.441452 0.001539 -0.025818 9 6 0 -5.145628 1.165056 0.000405 10 6 0 -6.550549 1.190624 -0.030962 11 6 0 -7.251952 -0.027555 -0.088535 12 6 0 -6.523090 -1.231795 -0.114343 13 6 0 -5.119634 -1.176228 -0.081795 14 1 0 -8.338224 -0.039197 -0.112775 15 1 0 -4.562517 2.079716 0.041512 16 1 0 -7.071377 2.142933 -0.005095 17 1 0 -7.023435 -2.193965 -0.159751 18 1 0 -4.516305 -2.078656 -0.098931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1930244 0.0867171 0.0598871 Leave Link 202 at Wed Jul 16 11:06:25 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 1823.6840827012 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 11:06:35 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= 4344 LenP2D= 18248. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:06:52 2008, MaxMem= 1009254400 cpu: 22.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:07:03 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= 0.7627 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= 10072.4558905727 Leave Link 401 at Wed Jul 16 11:07:23 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.69913335125 DIIS: error= 1.74D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.69913335125 IErMin= 1 ErrMin= 1.74D-01 ErrMax= 1.74D-01 EMaxC= 1.00D-01 BMatC= 5.73D+00 BMatP= 5.73D+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=2.71D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47124453200 Delta-E= -3.772111180752 Rises=F Damp=F DIIS: error= 1.39D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47124453200 IErMin= 2 ErrMin= 1.39D-01 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 8.24D+00 BMatP= 5.73D+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= -0.272 Goal= None Shift= 0.000 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.12D-02 MaxDP=6.12D-01 DE=-3.77D+00 OVMax= 9.74D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.51998668312 Delta-E= 6.951257848883 Rises=F Damp=F DIIS: error= 1.08D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47124453200 IErMin= 3 ErrMin= 1.08D-01 ErrMax= 1.08D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.73D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.044 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.91D-01 DE= 6.95D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.12717680360 Delta-E= -7.607190120485 Rises=F Damp=F DIIS: error= 5.59D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.12717680360 IErMin= 4 ErrMin= 5.59D-02 ErrMax= 5.59D-02 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 5.73D+00 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.124D+00 0.286D+00 0.731D-01 0.517D+00 Coeff-En: 0.000D+00 0.267D+00 0.231D-01 0.710D+00 Coeff: 0.548D-01 0.275D+00 0.452D-01 0.625D+00 Gap= -0.158 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=2.70D-01 DE=-7.61D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.83315636691 Delta-E= 0.294020436693 Rises=F Damp=F DIIS: error= 5.94D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.12717680360 IErMin= 4 ErrMin= 5.59D-02 ErrMax= 5.94D-02 EMaxC= 1.00D-01 BMatC= 2.68D+00 BMatP= 2.48D+00 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: 0.481D-01 0.106D+00-0.691D-01 0.525D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.570D+00 0.430D+00 Coeff: 0.195D-01 0.432D-01-0.280D-01 0.552D+00 0.413D+00 Gap= -0.001 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.33D-03 MaxDP=2.98D-01 DE= 2.94D-01 OVMax= 5.38D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.72517544178 Delta-E= -0.892019074872 Rises=F Damp=F DIIS: error= 3.59D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.72517544178 IErMin= 6 ErrMin= 3.59D-02 ErrMax= 3.59D-02 EMaxC= 1.00D-01 BMatC= 5.41D-01 BMatP= 2.48D+00 IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.906D-02 0.178D-01-0.290D-01 0.326D+00 0.245D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.726D-01 0.197D-01 0.908D+00 Coeff: 0.581D-02 0.114D-01-0.186D-01 0.235D+00 0.164D+00 0.602D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=2.18D-01 DE=-8.92D-01 OVMax= 2.18D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.75868756368 Delta-E= -0.033512121900 Rises=F Damp=F DIIS: error= 3.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.75868756368 IErMin= 6 ErrMin= 3.59D-02 ErrMax= 3.64D-02 EMaxC= 1.00D-01 BMatC= 3.90D-01 BMatP= 5.41D-01 IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01 Coeff-Com: -0.722D-04-0.173D-02-0.265D-02 0.802D-01-0.181D-01 0.449D+00 Coeff-Com: 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.444D+00 Coeff-En: 0.556D+00 Coeff: -0.463D-04-0.111D-02-0.170D-02 0.514D-01-0.116D-01 0.447D+00 Coeff: 0.516D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.70D-03 MaxDP=9.96D-02 DE=-3.35D-02 OVMax= 1.12D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86248043884 Delta-E= -0.103792875163 Rises=F Damp=F DIIS: error= 4.63D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86248043884 IErMin= 8 ErrMin= 4.63D-03 ErrMax= 4.63D-03 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 3.90D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02 Coeff-Com: 0.422D-03 0.578D-03-0.851D-03-0.264D-02-0.947D-02 0.153D+00 Coeff-Com: 0.230D+00 0.629D+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: 0.403D-03 0.551D-03-0.811D-03-0.251D-02-0.903D-02 0.146D+00 Coeff: 0.219D+00 0.646D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=1.44D-02 DE=-1.04D-01 OVMax= 3.48D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86537124606 Delta-E= -0.002890807216 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86537124606 IErMin= 9 ErrMin= 1.49D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.845D-04 0.856D-03-0.115D-02-0.135D-01 0.179D-02-0.193D-02 Coeff-Com: 0.223D-01 0.407D+00 0.585D+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 0.124D+00 0.876D+00 Coeff: 0.832D-04 0.844D-03-0.114D-02-0.133D-01 0.176D-02-0.190D-02 Coeff: 0.220D-01 0.402D+00 0.589D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=5.09D-03 DE=-2.89D-03 OVMax= 1.40D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86591318835 Delta-E= -0.000541942290 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86591318835 IErMin=10 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.477D-04 0.637D-04-0.133D-03-0.657D-02 0.168D-02-0.115D-01 Coeff-Com: -0.461D-02 0.143D+00 0.291D+00 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: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.474D-04 0.633D-04-0.133D-03-0.653D-02 0.167D-02-0.114D-01 Coeff: -0.458D-02 0.142D+00 0.290D+00 0.590D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=1.86D-03 DE=-5.42D-04 OVMax= 4.43D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86595612284 Delta-E= -0.000042934491 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86595612284 IErMin=11 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.729D-04-0.185D-03 0.354D-03 0.435D-03-0.815D-06-0.111D-02 Coeff-Com: -0.137D-02-0.277D-01 0.177D-01 0.301D+00 0.711D+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: -0.727D-04-0.184D-03 0.353D-03 0.434D-03-0.813D-06-0.111D-02 Coeff: -0.137D-02-0.276D-01 0.176D-01 0.300D+00 0.711D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=1.16D-03 DE=-4.29D-05 OVMax= 1.85D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86596749982 Delta-E= -0.000011376980 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86596749982 IErMin=12 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.741D-05-0.236D-04 0.113D-03 0.880D-03-0.298D-03 0.931D-03 Coeff-Com: 0.639D-03-0.271D-01-0.388D-01-0.283D-01 0.178D+00 0.914D+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: 0.740D-05-0.235D-04 0.113D-03 0.879D-03-0.298D-03 0.929D-03 Coeff: 0.638D-03-0.270D-01-0.388D-01-0.282D-01 0.178D+00 0.914D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.93D-04 DE=-1.14D-05 OVMax= 1.99D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86596986940 Delta-E= -0.000002369583 Rises=F Damp=F DIIS: error= 9.28D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86596986940 IErMin=13 ErrMin= 9.28D-05 ErrMax= 9.28D-05 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04 0.441D-04-0.668D-04 0.213D-03-0.785D-04 0.176D-03 Coeff-Com: -0.111D-03-0.421D-02-0.242D-01-0.655D-01-0.830D-01 0.463D+00 Coeff-Com: 0.714D+00 Coeff: 0.119D-04 0.441D-04-0.668D-04 0.213D-03-0.785D-04 0.176D-03 Coeff: -0.111D-03-0.421D-02-0.242D-01-0.655D-01-0.830D-01 0.463D+00 Coeff: 0.714D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=4.77D-04 DE=-2.37D-06 OVMax= 8.50D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86597134272 Delta-E= -0.000001473316 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86597134272 IErMin=14 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-05 0.162D-04-0.350D-04-0.424D-04 0.272D-04-0.166D-03 Coeff-Com: -0.450D-03 0.237D-02-0.871D-03-0.141D-01-0.340D-01-0.647D-01 Coeff-Com: 0.117D+00 0.995D+00 Coeff: 0.322D-05 0.162D-04-0.350D-04-0.424D-04 0.272D-04-0.166D-03 Coeff: -0.450D-03 0.237D-02-0.871D-03-0.141D-01-0.340D-01-0.647D-01 Coeff: 0.117D+00 0.995D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=3.14D-04 DE=-1.47D-06 OVMax= 4.98D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86597165589 Delta-E= -0.000000313170 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86597165589 IErMin=15 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05-0.107D-04 0.966D-05-0.838D-04 0.484D-04-0.165D-03 Coeff-Com: -0.295D-03 0.233D-02 0.874D-02 0.140D-01 0.140D-01-0.227D+00 Coeff-Com: -0.214D+00 0.678D+00 0.724D+00 Coeff: -0.330D-05-0.107D-04 0.966D-05-0.838D-04 0.484D-04-0.165D-03 Coeff: -0.295D-03 0.233D-02 0.874D-02 0.140D-01 0.140D-01-0.227D+00 Coeff: -0.214D+00 0.678D+00 0.724D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=2.19D-04 DE=-3.13D-07 OVMax= 3.71D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86597181168 Delta-E= -0.000000155787 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86597181168 IErMin=16 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05-0.604D-05 0.108D-04-0.514D-04 0.480D-05 0.151D-04 Coeff-Com: 0.121D-03 0.101D-02 0.387D-02 0.699D-02 0.855D-03-0.573D-01 Coeff-Com: -0.672D-01-0.212D-01 0.195D+00 0.938D+00 Coeff: -0.112D-05-0.604D-05 0.108D-04-0.514D-04 0.480D-05 0.151D-04 Coeff: 0.121D-03 0.101D-02 0.387D-02 0.699D-02 0.855D-03-0.573D-01 Coeff: -0.672D-01-0.212D-01 0.195D+00 0.938D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.13D-04 DE=-1.56D-07 OVMax= 1.56D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86597184237 Delta-E= -0.000000030695 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86597184237 IErMin=17 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-07-0.820D-06 0.329D-05-0.328D-04-0.105D-04 0.627D-04 Coeff-Com: 0.232D-03 0.456D-03 0.308D-03 0.575D-03-0.697D-02 0.308D-01 Coeff-Com: 0.330D-01-0.253D+00-0.108D+00 0.695D+00 0.608D+00 Coeff: 0.268D-07-0.820D-06 0.329D-05-0.328D-04-0.105D-04 0.627D-04 Coeff: 0.232D-03 0.456D-03 0.308D-03 0.575D-03-0.697D-02 0.308D-01 Coeff: 0.330D-01-0.253D+00-0.108D+00 0.695D+00 0.608D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=6.40D-05 DE=-3.07D-08 OVMax= 9.67D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86597185626 Delta-E= -0.000000013892 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86597185626 IErMin=18 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-06 0.825D-06-0.119D-05-0.150D-04-0.377D-05 0.199D-04 Coeff-Com: 0.104D-03 0.192D-03-0.646D-03-0.136D-02-0.406D-02 0.294D-01 Coeff-Com: 0.364D-01-0.138D+00-0.105D+00 0.130D+00 0.339D+00 0.713D+00 Coeff: 0.152D-06 0.825D-06-0.119D-05-0.150D-04-0.377D-05 0.199D-04 Coeff: 0.104D-03 0.192D-03-0.646D-03-0.136D-02-0.406D-02 0.294D-01 Coeff: 0.364D-01-0.138D+00-0.105D+00 0.130D+00 0.339D+00 0.713D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=2.78D-05 DE=-1.39D-08 OVMax= 3.64D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86597185841 Delta-E= -0.000000002142 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86597185841 IErMin=19 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06 0.548D-06-0.412D-06-0.256D-05-0.781D-06-0.807D-07 Coeff-Com: 0.169D-04 0.295D-04-0.262D-03-0.577D-03-0.759D-03 0.988D-02 Coeff-Com: 0.870D-02-0.279D-01-0.342D-01-0.293D-01 0.761D-01 0.320D+00 Coeff-Com: 0.678D+00 Coeff: 0.247D-06 0.548D-06-0.412D-06-0.256D-05-0.781D-06-0.807D-07 Coeff: 0.169D-04 0.295D-04-0.262D-03-0.577D-03-0.759D-03 0.988D-02 Coeff: 0.870D-02-0.279D-01-0.342D-01-0.293D-01 0.761D-01 0.320D+00 Coeff: 0.678D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=7.20D-06 DE=-2.14D-09 OVMax= 8.36D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86597185856 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86597185856 IErMin=20 ErrMin= 4.88D-07 ErrMax= 4.88D-07 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-07 0.900D-08 0.465D-08 0.494D-06 0.247D-06-0.360D-05 Coeff-Com: -0.858D-05-0.375D-05 0.171D-04 0.103D-03 0.398D-03-0.407D-03 Coeff-Com: -0.304D-02 0.958D-02-0.364D-03-0.335D-01-0.148D-01 0.458D-01 Coeff-Com: 0.359D+00 0.637D+00 Coeff: -0.242D-07 0.900D-08 0.465D-08 0.494D-06 0.247D-06-0.360D-05 Coeff: -0.858D-05-0.375D-05 0.171D-04 0.103D-03 0.398D-03-0.407D-03 Coeff: -0.304D-02 0.958D-02-0.364D-03-0.335D-01-0.148D-01 0.458D-01 Coeff: 0.359D+00 0.637D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=1.99D-06 DE=-1.55D-10 OVMax= 4.66D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86597185861 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86597185861 IErMin=20 ErrMin= 8.65D-08 ErrMax= 8.65D-08 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-08-0.379D-07 0.736D-06-0.330D-07 0.304D-06-0.268D-05 Coeff-Com: -0.138D-04-0.903D-05-0.208D-04 0.108D-03-0.529D-03-0.507D-03 Coeff-Com: 0.258D-02 0.269D-02-0.203D-02-0.894D-02-0.227D-01-0.243D-01 Coeff-Com: 0.123D+00 0.931D+00 Coeff: -0.739D-08-0.379D-07 0.736D-06-0.330D-07 0.304D-06-0.268D-05 Coeff: -0.138D-04-0.903D-05-0.208D-04 0.108D-03-0.529D-03-0.507D-03 Coeff: 0.258D-02 0.269D-02-0.203D-02-0.894D-02-0.227D-01-0.243D-01 Coeff: 0.123D+00 0.931D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=5.97D-07 DE=-5.05D-11 OVMax= 2.61D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86597185860 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86597185861 IErMin=20 ErrMin= 5.17D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 3.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-07 0.349D-06-0.211D-07 0.318D-06-0.868D-06-0.623D-05 Coeff-Com: 0.639D-06 0.127D-05 0.259D-04-0.351D-03-0.138D-03 0.638D-03 Coeff-Com: 0.170D-02 0.239D-02-0.343D-02-0.162D-01-0.494D-01-0.134D-01 Coeff-Com: 0.458D+00 0.620D+00 Coeff: -0.156D-07 0.349D-06-0.211D-07 0.318D-06-0.868D-06-0.623D-05 Coeff: 0.639D-06 0.127D-05 0.259D-04-0.351D-03-0.138D-03 0.638D-03 Coeff: 0.170D-02 0.239D-02-0.343D-02-0.162D-01-0.494D-01-0.134D-01 Coeff: 0.458D+00 0.620D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=2.24D-07 DE= 9.09D-12 OVMax= 1.13D-06 SCF Done: E(UB+HF-LYP) = -1268.86597186 A.U. after 22 cycles Convg = 0.7328D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690188504D+02 PE=-6.417003302438D+03 EE= 2.699884229028D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:12:49 2008, MaxMem= 1009254400 cpu: 1257.0 (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= 4344 LenP2D= 18248. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:13:11 2008, MaxMem= 1009254400 cpu: 40.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:13:21 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 11:14:35 2008, MaxMem= 1009254400 cpu: 249.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.29069642D+00-7.80934734D-03-2.66314267D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000587164 0.000191115 0.000050212 2 47 -0.000351433 -0.001008286 0.000954436 3 47 -0.000187163 0.000228915 -0.000166358 4 47 0.000020820 0.000182218 -0.000264819 5 47 -0.000236386 0.000124363 -0.001115787 6 47 0.000183137 0.000191637 -0.000115637 7 47 -0.000031864 0.000194893 0.000392031 8 7 -0.000139491 -0.000162446 0.000423890 9 6 0.000423443 0.000634840 -0.000329784 10 6 -0.000966000 -0.000659888 0.000608755 11 6 0.000590273 0.000080737 -0.000236970 12 6 -0.000069684 0.000130282 0.000065705 13 6 0.000088933 -0.000160179 -0.000250919 14 1 -0.000024513 -0.000007790 0.000008785 15 1 -0.000057160 -0.000234798 0.000011762 16 1 0.000229905 0.000246882 -0.000045682 17 1 -0.000008411 -0.000043508 -0.000037470 18 1 -0.000051572 0.000071012 0.000047851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115787 RMS 0.000375759 Leave Link 716 at Wed Jul 16 11:14:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000881517 RMS 0.000182965 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 6 7 8 Trust test= 1.46D+00 RLast= 2.75D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00109 0.00236 0.01204 0.01312 0.01767 Eigenvalues --- 0.01933 0.02006 0.02095 0.02131 0.02161 Eigenvalues --- 0.02241 0.02384 0.03281 0.05107 0.06224 Eigenvalues --- 0.07005 0.07259 0.07756 0.08083 0.08652 Eigenvalues --- 0.09303 0.09595 0.10387 0.11833 0.12053 Eigenvalues --- 0.12999 0.15889 0.15988 0.16000 0.16005 Eigenvalues --- 0.16027 0.16866 0.21587 0.22016 0.23386 Eigenvalues --- 0.24659 0.24968 0.30864 0.35013 0.35173 Eigenvalues --- 0.35348 0.35868 0.36368 0.42689 0.43481 Eigenvalues --- 0.46776 0.49892 0.521231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.64040325D-05. Quartic linear search produced a step of 0.38192. Iteration 1 RMS(Cart)= 0.01225901 RMS(Int)= 0.00040341 Iteration 2 RMS(Cart)= 0.00014303 RMS(Int)= 0.00035637 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00035637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32226 -0.00017 0.00301 -0.00255 0.00020 5.32246 R2 5.34841 -0.00040 -0.00112 -0.00476 -0.00555 5.34286 R3 5.31243 0.00021 -0.00324 0.00376 0.00090 5.31333 R4 4.40950 -0.00027 -0.00383 -0.00378 -0.00761 4.40189 R5 5.31805 0.00021 -0.00040 0.00168 0.00086 5.31891 R6 5.41567 -0.00012 -0.00678 -0.00298 -0.01020 5.40547 R7 5.41397 -0.00088 0.00122 -0.00954 -0.00926 5.40471 R8 5.40693 -0.00004 -0.00212 -0.00190 -0.00447 5.40246 R9 5.34038 -0.00017 -0.00467 -0.00335 -0.00843 5.33195 R10 5.53387 -0.00019 -0.00375 -0.00401 -0.00721 5.52666 R11 5.22767 0.00002 -0.00301 -0.00103 -0.00343 5.22424 R12 5.23922 -0.00028 -0.00129 -0.00494 -0.00558 5.23364 R13 5.53879 -0.00025 0.00445 -0.00425 0.00062 5.53941 R14 2.57053 -0.00010 -0.00014 -0.00007 -0.00022 2.57032 R15 2.57044 0.00011 0.00024 0.00019 0.00043 2.57088 R16 2.65602 -0.00034 0.00030 -0.00054 -0.00024 2.65578 R17 2.05130 0.00007 -0.00001 0.00012 0.00010 2.05140 R18 2.65857 0.00055 -0.00052 0.00069 0.00017 2.65874 R19 2.05174 -0.00018 0.00014 -0.00031 -0.00017 2.05157 R20 2.66049 -0.00008 0.00025 -0.00018 0.00006 2.66055 R21 2.05339 -0.00001 0.00000 0.00000 0.00000 2.05339 R22 2.65494 -0.00004 -0.00026 -0.00011 -0.00037 2.65457 R23 2.05118 0.00001 -0.00001 0.00000 -0.00001 2.05117 R24 2.05162 -0.00002 0.00000 -0.00001 -0.00001 2.05160 A1 2.09148 0.00009 -0.00179 0.00067 -0.00136 2.09013 A2 2.08381 0.00001 0.00211 -0.00013 0.00205 2.08585 A3 2.10703 -0.00010 -0.00054 -0.00039 -0.00083 2.10620 A4 2.13580 -0.00013 0.00026 -0.00159 -0.00134 2.13446 A5 2.12540 0.00004 0.00104 0.00098 0.00175 2.12715 A6 2.09056 0.00006 0.00003 0.00033 0.00034 2.09091 A7 3.07585 0.00041 0.00874 0.00640 0.01379 3.08964 A8 2.09227 0.00002 -0.00156 0.00089 -0.00041 2.09186 A9 2.01763 0.00015 0.00173 0.00152 0.00221 2.01984 A10 3.01657 0.00044 0.00713 0.00521 0.01231 3.02888 A11 2.08999 0.00002 0.00036 -0.00049 -0.00042 2.08957 A12 2.08845 -0.00003 0.00057 -0.00050 -0.00045 2.08800 A13 2.08071 -0.00010 0.00243 -0.00057 0.00105 2.08176 A14 2.13069 0.00021 0.00049 0.00216 0.00073 2.13142 A15 2.08202 -0.00015 -0.00176 -0.00167 -0.00448 2.07754 A16 2.08549 -0.00001 0.00087 -0.00031 -0.00018 2.08532 A17 2.10676 -0.00013 -0.00019 -0.00062 -0.00081 2.10595 A18 2.10116 0.00017 0.00033 0.00084 0.00116 2.10233 A19 2.07523 -0.00004 -0.00014 -0.00020 -0.00034 2.07489 A20 2.13245 0.00019 0.00006 0.00045 0.00051 2.13296 A21 2.03017 -0.00009 0.00010 -0.00015 -0.00006 2.03011 A22 2.12055 -0.00010 -0.00016 -0.00027 -0.00044 2.12011 A23 2.07546 -0.00014 0.00006 -0.00032 -0.00027 2.07520 A24 2.08855 0.00025 -0.00098 0.00104 0.00005 2.08860 A25 2.11916 -0.00011 0.00092 -0.00070 0.00022 2.11938 A26 2.07521 -0.00001 -0.00008 0.00002 -0.00007 2.07514 A27 2.10435 -0.00002 0.00045 -0.00014 0.00031 2.10467 A28 2.10363 0.00003 -0.00037 0.00012 -0.00025 2.10338 A29 2.07477 -0.00001 0.00012 0.00007 0.00019 2.07495 A30 2.11805 -0.00003 -0.00015 -0.00022 -0.00037 2.11769 A31 2.09036 0.00004 0.00003 0.00015 0.00018 2.09055 A32 2.13324 0.00002 -0.00001 -0.00001 -0.00003 2.13322 A33 2.03007 -0.00007 0.00005 -0.00030 -0.00025 2.02982 A34 2.11987 0.00006 -0.00004 0.00032 0.00028 2.12014 A35 3.14595 -0.00006 -0.00046 -0.00079 -0.00116 3.14479 A36 3.09242 0.00035 -0.00242 0.00090 -0.00135 3.09107 A37 3.12788 0.00011 0.00109 0.00094 0.00206 3.12993 A38 3.23689 -0.00040 -0.00195 -0.00118 -0.00317 3.23372 D1 3.06573 0.00025 0.02230 0.00329 0.02566 3.09138 D2 -0.11366 0.00035 0.02151 0.00698 0.02865 -0.08502 D3 0.00227 -0.00037 -0.00443 -0.00742 -0.01210 -0.00983 D4 3.10607 -0.00027 -0.00521 -0.00373 -0.00911 3.09696 D5 -0.05871 0.00016 -0.02113 0.00266 -0.01825 -0.07696 D6 3.12732 0.00005 -0.01370 -0.00123 -0.01479 3.11253 D7 0.13114 -0.00013 0.02429 -0.00006 0.02419 0.15533 D8 -3.05548 -0.00001 0.01680 0.00389 0.02075 -3.03473 D9 3.10543 0.00008 0.00716 0.00137 0.00862 3.11404 D10 -0.04436 0.00006 0.00606 0.00480 0.01092 -0.03344 D11 0.00867 -0.00004 0.01468 -0.00259 0.01213 0.02080 D12 -3.14112 -0.00006 0.01357 0.00085 0.01443 -3.12668 D13 -0.02201 -0.00007 0.03232 0.00260 0.03484 0.01283 D14 0.02724 -0.00004 -0.04852 -0.01079 -0.05947 -0.03223 D15 0.04558 0.00006 0.05193 0.01337 0.06519 0.11077 D16 -0.12595 0.00004 -0.03899 -0.00764 -0.04662 -0.17257 D17 3.13138 0.00007 -0.00149 0.00216 0.00066 3.13204 D18 -0.00442 -0.00009 0.00078 -0.00226 -0.00150 -0.00592 D19 -0.00214 0.00009 -0.00040 -0.00123 -0.00162 -0.00375 D20 -3.13794 -0.00007 0.00186 -0.00565 -0.00377 3.14148 D21 -3.13280 0.00001 0.00110 0.00041 0.00152 -3.13128 D22 0.01009 -0.00004 0.00250 -0.00383 -0.00132 0.00877 D23 0.00075 -0.00001 0.00002 0.00378 0.00378 0.00453 D24 -3.13955 -0.00006 0.00141 -0.00046 0.00094 -3.13861 D25 0.00240 -0.00011 0.00046 -0.00126 -0.00081 0.00159 D26 3.13828 0.00003 -0.00204 0.00214 0.00010 3.13838 D27 3.13791 0.00006 -0.00193 0.00339 0.00146 3.13937 D28 -0.00940 0.00020 -0.00442 0.00679 0.00237 -0.00703 D29 -0.00124 0.00005 -0.00012 0.00123 0.00111 -0.00013 D30 3.14044 0.00006 0.00092 0.00013 0.00105 3.14148 D31 -3.13702 -0.00009 0.00242 -0.00223 0.00019 -3.13683 D32 0.00466 -0.00008 0.00346 -0.00334 0.00012 0.00478 D33 -0.00006 0.00002 -0.00024 0.00115 0.00091 0.00085 D34 -3.14040 -0.00002 0.00077 -0.00108 -0.00030 -3.14070 D35 3.14145 0.00001 -0.00128 0.00226 0.00098 -3.14076 D36 0.00111 -0.00002 -0.00027 0.00003 -0.00023 0.00088 D37 0.00033 -0.00004 0.00030 -0.00376 -0.00345 -0.00312 D38 3.14056 0.00001 -0.00116 0.00070 -0.00046 3.14009 D39 3.14069 -0.00001 -0.00070 -0.00157 -0.00226 3.13843 D40 -0.00227 0.00004 -0.00216 0.00289 0.00073 -0.00154 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.070191 0.001800 NO RMS Displacement 0.012278 0.001200 NO Predicted change in Energy=-2.694845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:14:56 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 0.040874 -0.013657 -0.001287 2 47 0 0.011306 -0.094478 2.813925 3 47 0 2.469533 -0.109058 1.443103 4 47 0 2.410479 -0.251166 4.363634 5 47 0 -0.027760 -0.320807 5.664736 6 47 0 -2.431647 -0.184927 4.296114 7 47 0 -2.405508 -0.243356 1.365483 8 7 0 0.093080 0.158274 -2.323729 9 6 0 -1.060462 0.173814 -3.044224 10 6 0 -1.067298 0.287665 -4.444967 11 6 0 0.160324 0.387023 -5.125085 12 6 0 1.354514 0.369219 -4.379573 13 6 0 1.280139 0.251796 -2.981731 14 1 0 0.187040 0.476061 -6.207706 15 1 0 -1.983030 0.096672 -2.477347 16 1 0 -2.012458 0.292776 -4.979078 17 1 0 2.323209 0.444163 -4.863488 18 1 0 2.174192 0.232360 -2.366141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.816527 0.000000 3 Ag 2.827322 2.814648 0.000000 4 Ag 4.972321 2.860451 2.924582 0.000000 5 Ag 5.674757 2.860048 4.909531 2.764548 0.000000 6 Ag 4.960882 2.858861 5.671595 4.843050 2.769524 7 Ag 2.811691 2.821548 4.877508 5.672980 4.913579 8 N 2.329382 5.144517 4.461841 7.089344 8.003729 9 C 3.241536 5.961424 5.716379 8.191728 8.783912 10 C 4.589677 7.348533 6.880112 9.485607 10.181207 11 C 5.140829 7.954994 6.979946 9.772731 10.814649 12 C 4.587116 7.332506 5.947737 8.828568 10.162429 13 C 3.238717 5.943019 4.596089 7.448827 8.763553 14 H 6.227425 9.041362 8.005437 10.827085 11.901093 15 H 3.199880 5.657868 5.936125 8.137748 8.383966 16 H 5.393373 8.060799 7.841819 10.351064 10.844643 17 H 5.390701 8.036025 6.332501 9.253696 10.814608 18 H 3.194387 5.622987 3.835901 6.751260 8.345632 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931329 0.000000 8 N 7.093261 4.473760 0.000000 9 C 7.475922 4.629114 1.360152 0.000000 10 C 8.859531 5.986161 2.421337 1.405379 0.000000 11 C 9.787974 7.007735 2.811485 2.421933 1.406943 12 C 9.482069 6.893380 2.421201 2.766487 2.424068 13 C 8.181388 5.720790 1.360449 2.342733 2.766371 14 H 10.845490 8.036919 3.898089 3.413976 2.171660 15 H 6.794139 3.880909 2.082697 1.085556 2.178663 16 H 9.296941 6.379293 3.391498 2.159655 1.085646 17 H 10.339377 7.850703 3.391989 3.851239 3.419823 18 H 8.110088 5.926633 2.082862 3.305482 3.851212 11 12 13 14 15 11 C 0.000000 12 C 1.407905 0.000000 13 C 2.422032 1.404736 0.000000 14 H 1.086605 2.171746 3.413513 0.000000 15 H 3.418886 3.851227 3.305561 4.332288 0.000000 16 H 2.179720 3.420782 3.851268 2.526047 2.509578 17 H 2.179397 1.085431 2.160095 2.524115 4.935394 18 H 3.419263 2.178190 1.085661 4.331949 4.160922 16 17 18 16 H 0.000000 17 H 4.339849 0.000000 18 H 4.935497 2.510739 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 2.107723 -0.017125 0.009976 2 47 0 -0.707635 0.000759 -0.069164 3 47 0 0.700748 2.434996 0.045706 4 47 0 -2.223716 2.424693 0.021512 5 47 0 -3.566955 0.008555 -0.005140 6 47 0 -2.232904 -2.417169 -0.085349 7 47 0 0.689701 -2.441601 0.139321 8 7 0 4.436728 -0.003202 -0.029563 9 6 0 5.137701 -1.168721 -0.014858 10 6 0 6.542343 -1.198557 -0.049196 11 6 0 7.247286 0.018040 -0.098547 12 6 0 6.521887 1.224610 -0.112036 13 6 0 5.118590 1.173169 -0.074715 14 1 0 8.333511 0.026984 -0.125833 15 1 0 4.552125 -2.082071 0.021538 16 1 0 7.060123 -2.152632 -0.032725 17 1 0 7.025288 2.185478 -0.150515 18 1 0 4.517812 2.077422 -0.081973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1932804 0.0868579 0.0599851 Leave Link 202 at Wed Jul 16 11:15:07 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 1825.0023816104 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 11:15:18 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= 4344 LenP2D= 18260. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:15:35 2008, MaxMem= 1009254400 cpu: 22.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:15:46 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= 0.7795 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= 10070.8078357611 Leave Link 401 at Wed Jul 16 11:16:06 2008, MaxMem= 1009254400 cpu: 37.2 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.82345768526 DIIS: error= 2.03D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.82345768526 IErMin= 1 ErrMin= 2.03D-01 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 1.21D+01 BMatP= 1.21D+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 Recover alternate guess density for next cycle. RMSDP=3.19D-02 MaxDP=7.41D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47055924138 Delta-E= -6.647101556114 Rises=F Damp=F DIIS: error= 1.41D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47055924138 IErMin= 2 ErrMin= 1.41D-01 ErrMax= 1.41D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.21D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.397D+00 0.603D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.271 Goal= None Shift= 0.000 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.12D-01 DE=-6.65D+00 OVMax= 9.72D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53010858898 Delta-E= 6.940450652396 Rises=F Damp=F DIIS: error= 1.06D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47055924138 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.26D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.043 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.90D-01 DE= 6.94D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.12835328572 Delta-E= -7.598244696742 Rises=F Damp=F DIIS: error= 5.50D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.12835328572 IErMin= 4 ErrMin= 5.50D-02 ErrMax= 5.50D-02 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 8.26D+00 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.620D-01 0.309D+00 0.769D-01 0.552D+00 Coeff-En: 0.000D+00 0.266D+00 0.228D-01 0.712D+00 Coeff: 0.279D-01 0.285D+00 0.471D-01 0.640D+00 Gap= -0.161 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.09D-02 MaxDP=2.90D-01 DE=-7.60D+00 OVMax= 9.07D-01 Cycle 5 Pass 1 IDiag 1: E= -1266.97747672123 Delta-E= 1.150876564498 Rises=F Damp=F DIIS: error= 8.55D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.12835328572 IErMin= 4 ErrMin= 5.50D-02 ErrMax= 8.55D-02 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 2.48D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.000D+00 0.270D-01 0.000D+00 0.670D+00 0.303D+00 Coeff: 0.000D+00 0.270D-01 0.000D+00 0.670D+00 0.303D+00 Gap= -0.016 Goal= None Shift= 0.000 Gap= -0.184 Goal= None Shift= 0.000 RMSDP=8.68D-03 MaxDP=3.47D-01 DE= 1.15D+00 OVMax= 9.98D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.50692742714 Delta-E= -1.529450705912 Rises=F Damp=F DIIS: error= 4.31D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.50692742714 IErMin= 6 ErrMin= 4.31D-02 ErrMax= 4.31D-02 EMaxC= 1.00D-01 BMatC= 9.85D-01 BMatP= 2.48D+00 IDIUse=3 WtCom= 5.69D-01 WtEn= 4.31D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.223D-02 0.563D-03 0.196D-01 0.328D+00 0.154D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.272D+00 0.153D+00 0.575D+00 Coeff: 0.127D-02 0.321D-03 0.111D-01 0.304D+00 0.154D+00 0.530D+00 Gap= -0.082 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.43D-03 MaxDP=3.23D-01 DE=-1.53D+00 OVMax= 9.98D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.79604530232 Delta-E= -0.289117875179 Rises=F Damp=F DIIS: error= 2.18D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.79604530232 IErMin= 7 ErrMin= 2.18D-02 ErrMax= 2.18D-02 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 9.85D-01 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 Coeff-Com: -0.223D-03-0.799D-02 0.102D-01 0.123D+00-0.172D-01 0.353D+00 Coeff-Com: 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.158D+00 Coeff-En: 0.842D+00 Coeff: -0.175D-03-0.625D-02 0.798D-02 0.965D-01-0.134D-01 0.311D+00 Coeff: 0.605D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=7.53D-02 DE=-2.89D-01 OVMax= 8.67D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85623476722 Delta-E= -0.060189464907 Rises=F Damp=F DIIS: error= 7.97D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85623476722 IErMin= 8 ErrMin= 7.97D-03 ErrMax= 7.97D-03 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.16D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.97D-02 Coeff-Com: 0.588D-03 0.222D-03-0.355D-02 0.618D-01-0.181D-01 0.162D+00 Coeff-Com: 0.332D+00 0.465D+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: 0.541D-03 0.205D-03-0.326D-02 0.569D-01-0.167D-01 0.149D+00 Coeff: 0.306D+00 0.507D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.63D-04 MaxDP=3.59D-02 DE=-6.02D-02 OVMax= 3.18D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86137392594 Delta-E= -0.005139158716 Rises=F Damp=F DIIS: error= 4.95D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86137392594 IErMin= 9 ErrMin= 4.95D-03 ErrMax= 4.95D-03 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 Coeff-Com: -0.113D-03 0.308D-03-0.762D-03 0.343D-01-0.483D-02 0.585D-01 Coeff-Com: -0.692D-01 0.145D+00 0.836D+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 0.108D+00 0.892D+00 Coeff: -0.108D-03 0.292D-03-0.725D-03 0.326D-01-0.459D-02 0.556D-01 Coeff: -0.658D-01 0.144D+00 0.839D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.43D-04 MaxDP=1.56D-02 DE=-5.14D-03 OVMax= 3.41D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86525032287 Delta-E= -0.003876396926 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86525032287 IErMin=10 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.321D-04-0.388D-03 0.375D-03 0.119D-01 0.412D-02 0.243D-02 Coeff-Com: -0.166D+00-0.417D-01 0.632D+00 0.557D+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: 0.314D-04-0.380D-03 0.367D-03 0.116D-01 0.403D-02 0.238D-02 Coeff: -0.163D+00-0.408D-01 0.618D+00 0.567D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=1.06D-02 DE=-3.88D-03 OVMax= 8.52D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86595567782 Delta-E= -0.000705354958 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86595567782 IErMin=11 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: 0.146D-04-0.785D-04 0.317D-03-0.105D-02 0.630D-03-0.821D-03 Coeff-Com: -0.143D-01-0.164D-01 0.182D-01 0.116D+00 0.897D+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: 0.145D-04-0.780D-04 0.314D-03-0.104D-02 0.625D-03-0.816D-03 Coeff: -0.142D-01-0.162D-01 0.181D-01 0.115D+00 0.898D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.20D-05 MaxDP=2.89D-03 DE=-7.05D-04 OVMax= 3.33D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86598765319 Delta-E= -0.000031975370 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86598765319 IErMin=12 ErrMin= 5.15D-04 ErrMax= 5.15D-04 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 5.16D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: 0.204D-04 0.334D-04-0.887D-05-0.129D-02-0.825D-04-0.165D-03 Coeff-Com: 0.122D-01-0.143D-02-0.529D-01 0.680D-02 0.444D+00 0.592D+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: 0.203D-04 0.332D-04-0.882D-05-0.128D-02-0.821D-04-0.164D-03 Coeff: 0.122D-01-0.142D-02-0.526D-01 0.676D-02 0.442D+00 0.595D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=1.39D-03 DE=-3.20D-05 OVMax= 2.31D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86600034063 Delta-E= -0.000012687436 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86600034063 IErMin=13 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.105D-04 0.127D-04-0.110D-04-0.434D-03-0.530D-04-0.423D-03 Coeff-Com: 0.630D-02 0.852D-03-0.243D-01-0.161D-01-0.329D-01 0.237D+00 Coeff-Com: 0.830D+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: -0.104D-04 0.127D-04-0.110D-04-0.432D-03-0.529D-04-0.422D-03 Coeff: 0.629D-02 0.849D-03-0.243D-01-0.160D-01-0.328D-01 0.236D+00 Coeff: 0.830D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.10D-03 DE=-1.27D-05 OVMax= 1.74D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86600505416 Delta-E= -0.000004713526 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86600505416 IErMin=14 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 5.24D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.592D-05 0.783D-05 0.338D-05 0.360D-04-0.705D-04-0.212D-03 Coeff-Com: 0.313D-03 0.145D-02 0.322D-02-0.163D-01-0.152D+00-0.857D-01 Coeff-Com: 0.343D+00 0.906D+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: 0.000D+00 0.100D+01 Coeff: -0.591D-05 0.781D-05 0.338D-05 0.360D-04-0.704D-04-0.211D-03 Coeff: 0.312D-03 0.145D-02 0.322D-02-0.162D-01-0.152D+00-0.855D-01 Coeff: 0.343D+00 0.906D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=8.54D-04 DE=-4.71D-06 OVMax= 1.24D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86600733445 Delta-E= -0.000002280289 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86600733445 IErMin=15 ErrMin= 5.35D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-05 0.658D-05-0.293D-04 0.977D-04 0.732D-04-0.255D-03 Coeff-Com: -0.190D-02-0.389D-03 0.668D-02 0.250D-02-0.354D-01-0.747D-01 Coeff-Com: -0.632D-01 0.286D+00 0.881D+00 Coeff: -0.216D-05 0.658D-05-0.293D-04 0.977D-04 0.732D-04-0.255D-03 Coeff: -0.190D-02-0.389D-03 0.668D-02 0.250D-02-0.354D-01-0.747D-01 Coeff: -0.632D-01 0.286D+00 0.881D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=3.69D-04 DE=-2.28D-06 OVMax= 6.05D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86600786694 Delta-E= -0.000000532491 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86600786694 IErMin=16 ErrMin= 4.29D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-05-0.356D-06-0.198D-05-0.271D-04 0.530D-04-0.106D-03 Coeff-Com: -0.106D-02-0.817D-03 0.161D-02 0.789D-02 0.414D-01-0.116D-01 Coeff-Com: -0.178D+00-0.186D+00 0.590D+00 0.737D+00 Coeff: 0.535D-05-0.356D-06-0.198D-05-0.271D-04 0.530D-04-0.106D-03 Coeff: -0.106D-02-0.817D-03 0.161D-02 0.789D-02 0.414D-01-0.116D-01 Coeff: -0.178D+00-0.186D+00 0.590D+00 0.737D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=2.70D-04 DE=-5.32D-07 OVMax= 4.28D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86600811197 Delta-E= -0.000000245037 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86600811197 IErMin=17 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05-0.406D-06-0.984D-06-0.629D-04 0.156D-04-0.212D-04 Coeff-Com: 0.607D-04 0.531D-04-0.669D-03 0.311D-02 0.310D-01 0.222D-01 Coeff-Com: -0.623D-01-0.206D+00-0.264D-01 0.334D+00 0.905D+00 Coeff: 0.206D-05-0.406D-06-0.984D-06-0.629D-04 0.156D-04-0.212D-04 Coeff: 0.607D-04 0.531D-04-0.669D-03 0.311D-02 0.310D-01 0.222D-01 Coeff: -0.623D-01-0.206D+00-0.264D-01 0.334D+00 0.905D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.83D-04 DE=-2.45D-07 OVMax= 2.47D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86600817758 Delta-E= -0.000000065602 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86600817758 IErMin=18 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-06 0.368D-06-0.273D-05-0.344D-04 0.863D-05-0.307D-04 Coeff-Com: 0.883D-04 0.183D-03-0.101D-03 0.579D-03 0.948D-02 0.136D-01 Coeff-Com: -0.508D-02-0.848D-01-0.111D+00 0.704D-01 0.495D+00 0.612D+00 Coeff: -0.173D-06 0.368D-06-0.273D-05-0.344D-04 0.863D-05-0.307D-04 Coeff: 0.883D-04 0.183D-03-0.101D-03 0.579D-03 0.948D-02 0.136D-01 Coeff: -0.508D-02-0.848D-01-0.111D+00 0.704D-01 0.495D+00 0.612D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=5.44D-05 DE=-6.56D-08 OVMax= 7.51D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86600818598 Delta-E= -0.000000008406 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86600818598 IErMin=19 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-06 0.175D-06 0.329D-07-0.898D-05 0.616D-06-0.211D-04 Coeff-Com: 0.298D-04 0.112D-03 0.274D-03-0.527D-03-0.292D-02 0.279D-02 Coeff-Com: 0.159D-01 0.923D-03-0.689D-01-0.490D-01 0.660D-01 0.431D+00 Coeff-Com: 0.604D+00 Coeff: -0.460D-06 0.175D-06 0.329D-07-0.898D-05 0.616D-06-0.211D-04 Coeff: 0.298D-04 0.112D-03 0.274D-03-0.527D-03-0.292D-02 0.279D-02 Coeff: 0.159D-01 0.923D-03-0.689D-01-0.490D-01 0.660D-01 0.431D+00 Coeff: 0.604D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=2.35D-05 DE=-8.41D-09 OVMax= 3.61D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86600818911 Delta-E= -0.000000003130 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86600818911 IErMin=20 ErrMin= 7.59D-07 ErrMax= 7.59D-07 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-07-0.793D-07 0.789D-06 0.113D-05-0.138D-05-0.330D-05 Coeff-Com: -0.339D-05 0.208D-04 0.189D-03-0.216D-03-0.237D-02-0.103D-02 Coeff-Com: 0.626D-02 0.109D-01-0.704D-02-0.300D-01-0.445D-01 0.798D-01 Coeff-Com: 0.223D+00 0.766D+00 Coeff: -0.543D-07-0.793D-07 0.789D-06 0.113D-05-0.138D-05-0.330D-05 Coeff: -0.339D-05 0.208D-04 0.189D-03-0.216D-03-0.237D-02-0.103D-02 Coeff: 0.626D-02 0.109D-01-0.704D-02-0.300D-01-0.445D-01 0.798D-01 Coeff: 0.223D+00 0.766D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=5.99D-06 DE=-3.13D-09 OVMax= 7.11D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86600818927 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86600818927 IErMin=20 ErrMin= 3.87D-07 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-07 0.161D-07 0.137D-05-0.136D-07-0.122D-05-0.111D-04 Coeff-Com: -0.107D-04 0.449D-04 0.210D-04-0.577D-03-0.100D-02-0.267D-04 Coeff-Com: 0.498D-02 0.872D-02-0.600D-02-0.303D-01-0.394D-01-0.234D-02 Coeff-Com: 0.406D+00 0.660D+00 Coeff: 0.167D-07 0.161D-07 0.137D-05-0.136D-07-0.122D-05-0.111D-04 Coeff: -0.107D-04 0.449D-04 0.210D-04-0.577D-03-0.100D-02-0.267D-04 Coeff: 0.498D-02 0.872D-02-0.600D-02-0.303D-01-0.394D-01-0.234D-02 Coeff: 0.406D+00 0.660D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=2.52D-06 DE=-1.55D-10 OVMax= 3.80D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86600818931 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 8.80D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86600818931 IErMin=20 ErrMin= 8.80D-08 ErrMax= 8.80D-08 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 7.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-07 0.152D-06 0.170D-06-0.147D-06-0.470D-05-0.856D-05 Coeff-Com: -0.822D-05 0.472D-04 0.966D-04-0.155D-03-0.689D-03 0.177D-03 Coeff-Com: 0.306D-02 0.174D-02-0.495D-02-0.171D-01-0.202D-01 0.289D-01 Coeff-Com: 0.232D+00 0.777D+00 Coeff: 0.159D-07 0.152D-06 0.170D-06-0.147D-06-0.470D-05-0.856D-05 Coeff: -0.822D-05 0.472D-04 0.966D-04-0.155D-03-0.689D-03 0.177D-03 Coeff: 0.306D-02 0.174D-02-0.495D-02-0.171D-01-0.202D-01 0.289D-01 Coeff: 0.232D+00 0.777D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=8.67D-07 DE=-4.14D-11 OVMax= 2.12D-06 Cycle 23 Pass 1 IDiag 1: E= -1268.86600818931 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86600818931 IErMin=20 ErrMin= 5.77D-08 ErrMax= 5.77D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 6.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-07-0.104D-06 0.486D-06 0.927D-06-0.182D-05-0.150D-04 Coeff-Com: 0.148D-04 0.126D-03 0.219D-04-0.385D-03-0.440D-03 0.710D-03 Coeff-Com: 0.160D-02 0.127D-02-0.559D-02-0.136D-01-0.400D-01 0.388D-01 Coeff-Com: 0.443D+00 0.574D+00 Coeff: -0.136D-07-0.104D-06 0.486D-06 0.927D-06-0.182D-05-0.150D-04 Coeff: 0.148D-04 0.126D-03 0.219D-04-0.385D-03-0.440D-03 0.710D-03 Coeff: 0.160D-02 0.127D-02-0.559D-02-0.136D-01-0.400D-01 0.388D-01 Coeff: 0.443D+00 0.574D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=2.50D-07 DE=-5.91D-12 OVMax= 8.70D-07 SCF Done: E(UB+HF-LYP) = -1268.86600819 A.U. after 23 cycles Convg = 0.7433D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245694079081D+02 PE=-6.419631901962D+03 EE= 2.701194104254D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:21:45 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= 4344 LenP2D= 18260. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:22:06 2008, MaxMem= 1009254400 cpu: 40.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:22:17 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 11:23:30 2008, MaxMem= 1009254400 cpu: 248.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.29326575D+00 3.93435086D-03-3.22749965D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000449162 0.000182894 0.000243614 2 47 -0.000262892 -0.000860880 0.000699646 3 47 -0.000031401 0.000209156 -0.000214928 4 47 0.000299462 0.000072515 -0.000130386 5 47 -0.000182001 0.000206932 -0.000724311 6 47 -0.000113075 0.000087397 -0.000144760 7 47 -0.000177909 0.000183552 0.000289273 8 7 0.000072249 -0.000419543 0.000034806 9 6 0.000178375 0.000490123 -0.000250912 10 6 -0.000752464 -0.000558023 0.000513978 11 6 0.000522236 0.000124202 -0.000194191 12 6 -0.000057821 -0.000063083 -0.000091500 13 6 -0.000024897 0.000242380 0.000006997 14 1 -0.000053586 -0.000002376 0.000009331 15 1 -0.000028143 -0.000105784 0.000023560 16 1 0.000189296 0.000218421 -0.000080804 17 1 0.000009803 -0.000064400 -0.000016385 18 1 -0.000036393 0.000056517 0.000026972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860880 RMS 0.000297011 Leave Link 716 at Wed Jul 16 11:23:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000683551 RMS 0.000150032 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 7 8 9 Trust test= 1.35D+00 RLast= 1.26D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00138 0.00238 0.00943 0.01215 0.01764 Eigenvalues --- 0.01934 0.01981 0.02008 0.02142 0.02178 Eigenvalues --- 0.02296 0.02407 0.03288 0.04281 0.06172 Eigenvalues --- 0.06901 0.07035 0.07853 0.08109 0.08581 Eigenvalues --- 0.09227 0.09623 0.10423 0.11854 0.12101 Eigenvalues --- 0.12910 0.15777 0.15936 0.16000 0.16006 Eigenvalues --- 0.16026 0.16219 0.21481 0.22019 0.23369 Eigenvalues --- 0.24639 0.24933 0.30789 0.35013 0.35172 Eigenvalues --- 0.35348 0.35734 0.36360 0.42681 0.43457 Eigenvalues --- 0.46647 0.49978 0.520011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.76663789D-05. Quartic linear search produced a step of 0.58207. Iteration 1 RMS(Cart)= 0.00750236 RMS(Int)= 0.00033551 Iteration 2 RMS(Cart)= 0.00008410 RMS(Int)= 0.00031997 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00031997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32246 -0.00015 0.00012 -0.00147 -0.00121 5.32126 R2 5.34286 -0.00025 -0.00323 -0.00268 -0.00607 5.33680 R3 5.31333 0.00022 0.00052 0.00388 0.00432 5.31765 R4 4.40189 0.00001 -0.00443 -0.00048 -0.00491 4.39698 R5 5.31891 0.00024 0.00050 0.00232 0.00274 5.32165 R6 5.40547 0.00007 -0.00594 0.00018 -0.00603 5.39944 R7 5.40471 -0.00068 -0.00539 -0.00726 -0.01316 5.39154 R8 5.40246 0.00009 -0.00260 0.00065 -0.00203 5.40044 R9 5.33195 -0.00002 -0.00490 -0.00156 -0.00637 5.32558 R10 5.52666 -0.00008 -0.00420 -0.00243 -0.00629 5.52037 R11 5.22424 0.00016 -0.00200 0.00098 -0.00069 5.22355 R12 5.23364 -0.00006 -0.00325 -0.00211 -0.00496 5.22868 R13 5.53941 -0.00022 0.00036 -0.00315 -0.00290 5.53650 R14 2.57032 0.00002 -0.00013 0.00012 0.00000 2.57031 R15 2.57088 0.00000 0.00025 -0.00003 0.00022 2.57110 R16 2.65578 -0.00023 -0.00014 -0.00039 -0.00053 2.65525 R17 2.05140 0.00004 0.00006 0.00008 0.00014 2.05154 R18 2.65874 0.00046 0.00010 0.00068 0.00078 2.65951 R19 2.05157 -0.00012 -0.00010 -0.00040 -0.00050 2.05108 R20 2.66055 -0.00007 0.00004 -0.00011 -0.00008 2.66048 R21 2.05339 -0.00001 0.00000 -0.00002 -0.00002 2.05336 R22 2.65457 0.00007 -0.00022 0.00017 -0.00005 2.65451 R23 2.05117 0.00001 -0.00001 0.00002 0.00002 2.05118 R24 2.05160 -0.00002 -0.00001 -0.00003 -0.00004 2.05157 A1 2.09013 0.00011 -0.00079 0.00135 0.00053 2.09065 A2 2.08585 -0.00001 0.00119 -0.00027 0.00092 2.08677 A3 2.10620 -0.00010 -0.00048 -0.00062 -0.00111 2.10509 A4 2.13446 -0.00011 -0.00078 -0.00159 -0.00238 2.13208 A5 2.12715 0.00000 0.00102 0.00065 0.00140 2.12855 A6 2.09091 0.00005 0.00020 0.00038 0.00076 2.09167 A7 3.08964 0.00033 0.00803 0.00597 0.01112 3.10076 A8 2.09186 0.00003 -0.00024 0.00149 0.00114 2.09299 A9 2.01984 0.00015 0.00129 0.00117 0.00212 2.02196 A10 3.02888 0.00038 0.00716 0.00480 0.01208 3.04096 A11 2.08957 0.00002 -0.00024 0.00004 -0.00028 2.08929 A12 2.08800 -0.00003 -0.00026 -0.00031 -0.00067 2.08733 A13 2.08176 -0.00011 0.00061 -0.00074 -0.00034 2.08142 A14 2.13142 0.00018 0.00042 0.00199 0.00167 2.13309 A15 2.07754 -0.00012 -0.00261 -0.00109 -0.00399 2.07356 A16 2.08532 -0.00002 -0.00010 0.00015 -0.00013 2.08518 A17 2.10595 -0.00011 -0.00047 -0.00056 -0.00103 2.10492 A18 2.10233 0.00011 0.00068 0.00058 0.00126 2.10358 A19 2.07489 0.00000 -0.00020 -0.00003 -0.00024 2.07466 A20 2.13296 0.00010 0.00030 0.00023 0.00053 2.13349 A21 2.03011 -0.00006 -0.00003 -0.00018 -0.00022 2.02989 A22 2.12011 -0.00004 -0.00026 -0.00005 -0.00031 2.11980 A23 2.07520 -0.00009 -0.00015 -0.00021 -0.00036 2.07483 A24 2.08860 0.00023 0.00003 0.00101 0.00103 2.08963 A25 2.11938 -0.00014 0.00013 -0.00079 -0.00066 2.11872 A26 2.07514 0.00000 -0.00004 0.00004 0.00000 2.07515 A27 2.10467 -0.00005 0.00018 -0.00032 -0.00014 2.10453 A28 2.10338 0.00006 -0.00015 0.00028 0.00014 2.10351 A29 2.07495 -0.00002 0.00011 -0.00003 0.00008 2.07503 A30 2.11769 0.00001 -0.00021 0.00000 -0.00022 2.11747 A31 2.09055 0.00002 0.00011 0.00003 0.00014 2.09068 A32 2.13322 0.00002 -0.00001 0.00002 0.00000 2.13322 A33 2.02982 -0.00005 -0.00015 -0.00018 -0.00033 2.02949 A34 2.12014 0.00003 0.00016 0.00017 0.00033 2.12047 A35 3.14479 -0.00004 -0.00067 -0.00072 -0.00126 3.14353 A36 3.09107 0.00036 -0.00079 0.00214 0.00158 3.09265 A37 3.12993 0.00009 0.00120 0.00095 0.00216 3.13209 A38 3.23372 -0.00036 -0.00184 -0.00129 -0.00327 3.23046 D1 3.09138 0.00024 0.01493 0.00014 0.01519 3.10658 D2 -0.08502 0.00029 0.01667 -0.00227 0.01459 -0.07043 D3 -0.00983 -0.00031 -0.00704 -0.00384 -0.01116 -0.02099 D4 3.09696 -0.00026 -0.00530 -0.00625 -0.01176 3.08519 D5 -0.07696 0.00013 -0.01063 0.01694 0.00649 -0.07047 D6 3.11253 0.00004 -0.00861 0.00623 -0.00229 3.11024 D7 0.15533 -0.00010 0.01408 -0.01282 0.00124 0.15657 D8 -3.03473 -0.00001 0.01208 -0.00197 0.01018 -3.02455 D9 3.11404 0.00008 0.00501 0.00584 0.01095 3.12499 D10 -0.03344 0.00002 0.00636 0.00304 0.00948 -0.02396 D11 0.02080 -0.00001 0.00706 -0.00503 0.00205 0.02285 D12 -3.12668 -0.00007 0.00840 -0.00782 0.00058 -3.12611 D13 0.01283 -0.00011 0.02028 -0.01371 0.00638 0.01921 D14 -0.03223 0.00006 -0.03461 0.00636 -0.02830 -0.06052 D15 0.11077 -0.00003 0.03794 -0.00230 0.03571 0.14648 D16 -0.17257 0.00007 -0.02713 0.00561 -0.02158 -0.19415 D17 3.13204 0.00006 0.00038 0.00115 0.00152 3.13357 D18 -0.00592 -0.00004 -0.00087 0.00039 -0.00049 -0.00641 D19 -0.00375 0.00012 -0.00094 0.00390 0.00297 -0.00078 D20 3.14148 0.00002 -0.00220 0.00314 0.00095 -3.14076 D21 -3.13128 -0.00005 0.00089 -0.00304 -0.00214 -3.13342 D22 0.00877 -0.00001 -0.00077 0.00039 -0.00037 0.00841 D23 0.00453 -0.00011 0.00220 -0.00578 -0.00359 0.00094 D24 -3.13861 -0.00007 0.00055 -0.00236 -0.00182 -3.14042 D25 0.00159 -0.00007 -0.00047 -0.00115 -0.00162 -0.00003 D26 3.13838 0.00004 0.00006 0.00155 0.00160 3.13999 D27 3.13937 0.00003 0.00085 -0.00035 0.00050 3.13986 D28 -0.00703 0.00014 0.00138 0.00234 0.00372 -0.00331 D29 -0.00013 0.00003 0.00065 0.00018 0.00082 0.00069 D30 3.14148 0.00003 0.00061 0.00031 0.00092 -3.14079 D31 -3.13683 -0.00009 0.00011 -0.00257 -0.00247 -3.13929 D32 0.00478 -0.00008 0.00007 -0.00244 -0.00237 0.00241 D33 0.00085 -0.00002 0.00053 -0.00194 -0.00140 -0.00055 D34 -3.14070 -0.00001 -0.00017 -0.00052 -0.00069 -3.14138 D35 -3.14076 -0.00003 0.00057 -0.00207 -0.00150 3.14093 D36 0.00088 -0.00002 -0.00014 -0.00065 -0.00078 0.00009 D37 -0.00312 0.00007 -0.00201 0.00485 0.00284 -0.00027 D38 3.14009 0.00002 -0.00027 0.00125 0.00098 3.14107 D39 3.13843 0.00006 -0.00131 0.00345 0.00214 3.14058 D40 -0.00154 0.00001 0.00042 -0.00015 0.00028 -0.00126 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.031452 0.001800 NO RMS Displacement 0.007537 0.001200 NO Predicted change in Energy=-2.239533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:23:52 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 0.045279 -0.018909 -0.002196 2 47 0 0.009553 -0.107892 2.812059 3 47 0 2.470409 -0.095585 1.442959 4 47 0 2.407660 -0.235846 4.360172 5 47 0 -0.032068 -0.337450 5.655587 6 47 0 -2.434083 -0.169780 4.292523 7 47 0 -2.403965 -0.249672 1.363975 8 7 0 0.096233 0.156134 -2.321824 9 6 0 -1.058505 0.175438 -3.040309 10 6 0 -1.068155 0.289483 -4.440739 11 6 0 0.158772 0.387090 -5.123212 12 6 0 1.354254 0.366328 -4.379927 13 6 0 1.282264 0.249549 -2.981934 14 1 0 0.183529 0.477107 -6.205787 15 1 0 -1.980199 0.099158 -2.471757 16 1 0 -2.013777 0.299223 -4.973430 17 1 0 2.322127 0.439202 -4.865816 18 1 0 2.177201 0.228796 -2.367705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815888 0.000000 3 Ag 2.824112 2.816097 0.000000 4 Ag 4.965698 2.857261 2.921256 0.000000 5 Ag 5.667270 2.853082 4.905825 2.764181 0.000000 6 Ag 4.961311 2.857789 5.672703 4.842666 2.766899 7 Ag 2.813977 2.818176 4.877448 5.668255 4.904236 8 N 2.326782 5.141399 4.457989 7.081343 7.993696 9 C 3.238246 5.955773 5.711950 8.182332 8.771272 10 C 4.586448 7.343191 6.876599 9.476987 10.168693 11 C 5.138339 7.952095 6.977912 9.766274 10.804808 12 C 4.585450 7.331969 5.946862 8.823922 10.155232 13 C 3.237444 5.942888 4.594615 7.443698 8.756643 14 H 6.224925 9.038476 8.003819 10.821023 11.891264 15 H 3.196128 5.649841 5.930501 8.126548 8.368964 16 H 5.390184 8.054405 7.837975 10.341737 10.830905 17 H 5.389685 8.037231 6.333138 9.251046 10.809502 18 H 3.194071 5.625124 3.835669 6.747839 8.341146 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929792 0.000000 8 N 7.089309 4.472223 0.000000 9 C 7.468722 4.624791 1.360151 0.000000 10 C 8.851359 5.980784 2.421442 1.405100 0.000000 11 C 9.782079 7.004047 2.811588 2.421786 1.407354 12 C 9.478939 6.891739 2.421278 2.766301 2.424390 13 C 8.179535 5.720527 1.360567 2.342670 2.766619 14 H 10.839043 8.032722 3.898180 3.413782 2.171936 15 H 6.784823 3.874803 2.082618 1.085629 2.178289 16 H 9.287330 6.373086 3.391700 2.159820 1.085383 17 H 10.337677 7.849891 3.392142 3.851068 3.420105 18 H 8.110576 5.928022 2.082742 3.305304 3.851427 11 12 13 14 15 11 C 0.000000 12 C 1.407864 0.000000 13 C 2.422029 1.404708 0.000000 14 H 1.086593 2.171781 3.413537 0.000000 15 H 3.418818 3.851113 3.305536 4.332152 0.000000 16 H 2.179478 3.420582 3.851287 2.525569 2.509884 17 H 2.179237 1.085439 2.160161 2.523997 4.935298 18 H 3.419347 2.178346 1.085642 4.332119 4.160723 16 17 18 16 H 0.000000 17 H 4.339498 0.000000 18 H 4.935490 2.511142 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 2.105990 -0.014846 0.015230 2 47 0 -0.708969 0.000356 -0.055532 3 47 0 0.702240 2.435588 0.036865 4 47 0 -2.218885 2.425154 0.011173 5 47 0 -3.561231 0.008792 0.012327 6 47 0 -2.233850 -2.416107 -0.104538 7 47 0 0.685513 -2.440715 0.141221 8 7 0 4.432353 -0.004852 -0.027738 9 6 0 5.130092 -1.172371 -0.019145 10 6 0 6.534343 -1.206657 -0.053885 11 6 0 7.243002 0.008415 -0.099145 12 6 0 6.521150 1.217110 -0.107234 13 6 0 5.117722 1.169703 -0.070530 14 1 0 8.329210 0.014139 -0.127497 15 1 0 4.541799 -2.084160 0.014645 16 1 0 7.049799 -2.161781 -0.043940 17 1 0 7.027555 2.176557 -0.141790 18 1 0 4.519344 2.075543 -0.074654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1933019 0.0870219 0.0600677 Leave Link 202 at Wed Jul 16 11:24:03 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 1826.0644005672 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 11:24:14 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= 4345 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:24:31 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:24:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 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= 10069.4727558008 Leave Link 401 at Wed Jul 16 11:25:02 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86596090024 DIIS: error= 5.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86596090024 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=5.16D-03 OVMax= 2.36D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86603604088 Delta-E= -0.000075140643 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86603604088 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.105D+01 Coeff: -0.476D-01 0.105D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=5.05D-04 DE=-7.51D-05 OVMax= 7.66D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86603658407 Delta-E= -0.000000543185 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86603658407 IErMin= 3 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.568D+00 0.475D+00 Coeff: -0.424D-01 0.568D+00 0.475D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=1.77D-04 DE=-5.43D-07 OVMax= 4.32D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86603747864 Delta-E= -0.000000894569 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86603747864 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.196D+00 0.231D+00 0.589D+00 Coeff: -0.163D-01 0.196D+00 0.231D+00 0.589D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=5.91D-05 DE=-8.95D-07 OVMax= 1.92D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86603751553 Delta-E= -0.000000036888 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86603751553 IErMin= 5 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.115D-01 0.503D-01 0.384D+00 0.556D+00 Coeff: -0.196D-02 0.115D-01 0.503D-01 0.384D+00 0.556D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=3.61D-05 DE=-3.69D-08 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86603753123 Delta-E= -0.000000015705 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86603753123 IErMin= 6 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.132D-01 0.589D-02 0.166D+00 0.325D+00 0.516D+00 Coeff: 0.482D-03-0.132D-01 0.589D-02 0.166D+00 0.325D+00 0.516D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=1.69D-05 DE=-1.57D-08 OVMax= 7.18D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86603753344 Delta-E= -0.000000002207 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86603753344 IErMin= 7 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-03-0.979D-02-0.565D-02 0.186D-01 0.725D-01 0.285D+00 Coeff-Com: 0.639D+00 Coeff: 0.633D-03-0.979D-02-0.565D-02 0.186D-01 0.725D-01 0.285D+00 Coeff: 0.639D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=9.72D-06 DE=-2.21D-09 OVMax= 6.55D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86603753418 Delta-E= -0.000000000745 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86603753418 IErMin= 8 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 6.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.195D-02-0.480D-02-0.379D-01-0.464D-01 0.331D-01 Coeff-Com: 0.392D+00 0.665D+00 Coeff: 0.230D-03-0.195D-02-0.480D-02-0.379D-01-0.464D-01 0.331D-01 Coeff: 0.392D+00 0.665D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=8.21D-06 DE=-7.45D-10 OVMax= 5.71D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86603753455 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86603753455 IErMin= 9 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-04 0.206D-02-0.485D-03-0.242D-01-0.445D-01-0.629D-01 Coeff-Com: 0.131D-01 0.330D+00 0.787D+00 Coeff: -0.788D-04 0.206D-02-0.485D-03-0.242D-01-0.445D-01-0.629D-01 Coeff: 0.131D-01 0.330D+00 0.787D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=6.95D-06 DE=-3.67D-10 OVMax= 4.53D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86603753470 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86603753470 IErMin=10 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.223D-02 0.130D-02-0.499D-02-0.164D-01-0.573D-01 Coeff-Com: -0.132D+00-0.733D-02 0.555D+00 0.660D+00 Coeff: -0.138D-03 0.223D-02 0.130D-02-0.499D-02-0.164D-01-0.573D-01 Coeff: -0.132D+00-0.733D-02 0.555D+00 0.660D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.95D-06 DE=-1.51D-10 OVMax= 3.13D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86603753476 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86603753476 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-04 0.633D-03 0.712D-03 0.253D-02 0.269D-02-0.119D-01 Coeff-Com: -0.683D-01-0.877D-01 0.850D-01 0.356D+00 0.721D+00 Coeff: -0.507D-04 0.633D-03 0.712D-03 0.253D-02 0.269D-02-0.119D-01 Coeff: -0.683D-01-0.877D-01 0.850D-01 0.356D+00 0.721D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=1.89D-06 DE=-6.28D-11 OVMax= 1.53D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86603753478 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86603753478 IErMin=12 ErrMin= 7.35D-08 ErrMax= 7.35D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 5.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.606D-03-0.180D-03 0.307D-02 0.872D-02 0.191D-01 Coeff-Com: 0.229D-01-0.408D-01-0.204D+00-0.708D-01 0.409D+00 0.854D+00 Coeff: 0.300D-04-0.606D-03-0.180D-03 0.307D-02 0.872D-02 0.191D-01 Coeff: 0.229D-01-0.408D-01-0.204D+00-0.708D-01 0.409D+00 0.854D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=1.64D-06 DE=-1.68D-11 OVMax= 1.14D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86603753479 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86603753479 IErMin=13 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.500D-03-0.304D-03 0.106D-02 0.438D-02 0.140D-01 Coeff-Com: 0.310D-01-0.372D-02-0.144D+00-0.120D+00 0.463D-01 0.461D+00 Coeff-Com: 0.712D+00 Coeff: 0.296D-04-0.500D-03-0.304D-03 0.106D-02 0.438D-02 0.140D-01 Coeff: 0.310D-01-0.372D-02-0.144D+00-0.120D+00 0.463D-01 0.461D+00 Coeff: 0.712D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=5.94D-07 DE=-8.64D-12 OVMax= 4.82D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86603753477 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 8.08D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86603753479 IErMin=14 ErrMin= 8.08D-09 ErrMax= 8.08D-09 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 3.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-05-0.911D-04-0.102D-03-0.223D-03 0.148D-03 0.244D-02 Coeff-Com: 0.837D-02 0.571D-02-0.236D-01-0.313D-01-0.584D-01 0.332D-01 Coeff-Com: 0.299D+00 0.764D+00 Coeff: 0.676D-05-0.911D-04-0.102D-03-0.223D-03 0.148D-03 0.244D-02 Coeff: 0.837D-02 0.571D-02-0.236D-01-0.313D-01-0.584D-01 0.332D-01 Coeff: 0.299D+00 0.764D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=1.91D-07 DE= 1.73D-11 OVMax= 1.43D-06 SCF Done: E(UB+HF-LYP) = -1268.86603753 A.U. after 14 cycles Convg = 0.5300D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693685091D+02 PE=-6.421749850560D+03 EE= 2.702250043948D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:28:47 2008, MaxMem= 1009254400 cpu: 854.2 (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= 4345 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:29:09 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:29:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:30:33 2008, MaxMem= 1009254400 cpu: 248.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.29279500D+00-3.11389684D-04-3.56594388D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000257227 0.000209196 0.000356297 2 47 -0.000142784 -0.000707258 0.000412606 3 47 0.000069872 0.000172536 -0.000225165 4 47 0.000428675 -0.000002986 -0.000006037 5 47 -0.000076666 0.000232703 -0.000293438 6 47 -0.000333617 0.000022980 -0.000147512 7 47 -0.000202064 0.000153643 0.000118442 8 7 0.000171210 -0.000073854 -0.000241672 9 6 -0.000065980 0.000144149 -0.000087224 10 6 -0.000183503 -0.000167218 0.000255778 11 6 0.000256894 0.000007889 -0.000050535 12 6 -0.000052208 0.000073528 -0.000133476 13 6 -0.000106701 -0.000083389 0.000114879 14 1 -0.000042571 -0.000034238 -0.000000826 15 1 0.000009221 -0.000079467 0.000013803 16 1 0.000002792 0.000104696 -0.000097089 17 1 0.000014220 -0.000022403 0.000008860 18 1 -0.000004014 0.000049494 0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707258 RMS 0.000190873 Leave Link 716 at Wed Jul 16 11:30:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000415327 RMS 0.000115209 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 7 8 9 10 Trust test= 1.31D+00 RLast= 6.70D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00211 0.00257 0.00408 0.01219 0.01672 Eigenvalues --- 0.01798 0.01939 0.02007 0.02138 0.02194 Eigenvalues --- 0.02331 0.02378 0.03228 0.03481 0.06218 Eigenvalues --- 0.06728 0.07040 0.07838 0.08121 0.08520 Eigenvalues --- 0.09153 0.09633 0.10412 0.11435 0.12329 Eigenvalues --- 0.12837 0.15252 0.15988 0.16000 0.16010 Eigenvalues --- 0.16038 0.16149 0.21610 0.22021 0.23412 Eigenvalues --- 0.24607 0.24926 0.30891 0.35012 0.35172 Eigenvalues --- 0.35347 0.35713 0.36355 0.42674 0.43509 Eigenvalues --- 0.46509 0.49822 0.521011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.61265270D-05. Quartic linear search produced a step of 0.78587. Iteration 1 RMS(Cart)= 0.00918036 RMS(Int)= 0.00129898 Iteration 2 RMS(Cart)= 0.00039143 RMS(Int)= 0.00123689 Iteration 3 RMS(Cart)= 0.00002060 RMS(Int)= 0.00123678 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00123678 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00123678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32126 -0.00010 -0.00095 -0.00103 -0.00105 5.32021 R2 5.33680 -0.00011 -0.00477 -0.00136 -0.00722 5.32958 R3 5.31765 0.00014 0.00339 0.00357 0.00614 5.32378 R4 4.39698 0.00021 -0.00386 0.00169 -0.00217 4.39481 R5 5.32165 0.00021 0.00215 0.00263 0.00487 5.32652 R6 5.39944 0.00018 -0.00474 0.00244 -0.00320 5.39625 R7 5.39154 -0.00042 -0.01035 -0.00568 -0.01702 5.37452 R8 5.40044 0.00017 -0.00159 0.00214 0.00059 5.40103 R9 5.32558 0.00008 -0.00501 -0.00056 -0.00456 5.32102 R10 5.52037 0.00002 -0.00494 -0.00125 -0.00524 5.51513 R11 5.22355 0.00023 -0.00054 0.00220 0.00249 5.22603 R12 5.22868 0.00014 -0.00390 -0.00005 -0.00290 5.22578 R13 5.53650 -0.00014 -0.00228 -0.00232 -0.00564 5.53087 R14 2.57031 0.00008 0.00000 0.00017 0.00017 2.57048 R15 2.57110 -0.00010 0.00017 -0.00020 -0.00003 2.57107 R16 2.65525 -0.00007 -0.00041 -0.00022 -0.00064 2.65462 R17 2.05154 0.00001 0.00011 0.00001 0.00012 2.05166 R18 2.65951 0.00018 0.00061 0.00039 0.00100 2.66051 R19 2.05108 0.00005 -0.00039 0.00021 -0.00018 2.05089 R20 2.66048 -0.00007 -0.00006 -0.00022 -0.00028 2.66019 R21 2.05336 0.00000 -0.00002 0.00000 -0.00002 2.05334 R22 2.65451 0.00009 -0.00004 0.00018 0.00014 2.65465 R23 2.05118 0.00001 0.00001 0.00001 0.00003 2.05121 R24 2.05157 0.00000 -0.00003 0.00000 -0.00003 2.05154 A1 2.09065 0.00010 0.00041 0.00193 0.00218 2.09284 A2 2.08677 0.00001 0.00072 -0.00040 0.00025 2.08703 A3 2.10509 -0.00011 -0.00087 -0.00091 -0.00186 2.10323 A4 2.13208 -0.00007 -0.00187 -0.00154 -0.00351 2.12856 A5 2.12855 -0.00004 0.00110 0.00043 0.00076 2.12931 A6 2.09167 0.00004 0.00060 0.00056 0.00170 2.09337 A7 3.10076 0.00021 0.00874 0.00564 0.00256 3.10332 A8 2.09299 0.00002 0.00089 0.00198 0.00173 2.09473 A9 2.02196 0.00013 0.00167 0.00119 0.00325 2.02521 A10 3.04096 0.00033 0.00949 0.00462 0.01353 3.05449 A11 2.08929 0.00002 -0.00022 0.00048 0.00018 2.08948 A12 2.08733 -0.00002 -0.00053 -0.00018 -0.00076 2.08657 A13 2.08142 -0.00010 -0.00027 -0.00072 -0.00131 2.08011 A14 2.13309 0.00013 0.00131 0.00214 0.00296 2.13605 A15 2.07356 -0.00008 -0.00313 -0.00075 -0.00395 2.06961 A16 2.08518 -0.00001 -0.00011 0.00038 0.00045 2.08563 A17 2.10492 -0.00007 -0.00081 -0.00047 -0.00128 2.10364 A18 2.10358 0.00004 0.00099 0.00041 0.00141 2.10499 A19 2.07466 0.00003 -0.00019 0.00007 -0.00011 2.07454 A20 2.13349 -0.00001 0.00041 -0.00005 0.00036 2.13385 A21 2.02989 -0.00001 -0.00017 -0.00011 -0.00028 2.02961 A22 2.11980 0.00003 -0.00024 0.00016 -0.00008 2.11972 A23 2.07483 -0.00002 -0.00029 -0.00004 -0.00033 2.07450 A24 2.08963 0.00011 0.00081 0.00067 0.00148 2.09110 A25 2.11872 -0.00009 -0.00052 -0.00062 -0.00114 2.11758 A26 2.07515 0.00001 0.00000 0.00007 0.00007 2.07522 A27 2.10453 -0.00005 -0.00011 -0.00033 -0.00044 2.10409 A28 2.10351 0.00004 0.00011 0.00026 0.00037 2.10388 A29 2.07503 -0.00002 0.00006 -0.00009 -0.00003 2.07500 A30 2.11747 0.00003 -0.00017 0.00012 -0.00005 2.11742 A31 2.09068 0.00000 0.00011 -0.00003 0.00007 2.09076 A32 2.13322 0.00002 0.00000 0.00004 0.00004 2.13325 A33 2.02949 -0.00001 -0.00026 -0.00002 -0.00028 2.02921 A34 2.12047 -0.00001 0.00026 -0.00002 0.00024 2.12072 A35 3.14353 -0.00001 -0.00099 -0.00057 -0.00122 3.14232 A36 3.09265 0.00035 0.00124 0.00397 0.00459 3.09723 A37 3.13209 0.00007 0.00169 0.00106 0.00270 3.13479 A38 3.23046 -0.00033 -0.00257 -0.00173 -0.00371 3.22674 D1 3.10658 0.00018 0.01194 -0.00705 0.00441 3.11099 D2 -0.07043 0.00027 0.01146 -0.00382 0.00705 -0.06337 D3 -0.02099 -0.00030 -0.00877 -0.00923 -0.01719 -0.03818 D4 3.08519 -0.00021 -0.00925 -0.00599 -0.01454 3.07065 D5 -0.07047 0.00009 0.00510 0.03244 0.03695 -0.03352 D6 3.11024 0.00004 -0.00180 0.01427 0.01225 3.12249 D7 0.15657 -0.00005 0.00098 -0.02193 -0.02077 0.13580 D8 -3.02455 0.00000 0.00800 -0.00355 0.00421 -3.02034 D9 3.12499 0.00004 0.00861 0.00673 0.01500 3.13999 D10 -0.02396 0.00002 0.00745 0.00942 0.01656 -0.00741 D11 0.02285 -0.00001 0.00161 -0.01165 -0.00995 0.01290 D12 -3.12611 -0.00003 0.00045 -0.00897 -0.00839 -3.13450 D13 0.01921 -0.00013 0.00501 -0.03156 -0.02600 -0.00679 D14 -0.06052 0.00013 -0.02224 0.02027 -0.00201 -0.06253 D15 0.14648 -0.00010 0.02806 -0.00974 0.01785 0.16433 D16 -0.19415 0.00007 -0.01696 0.01043 -0.00615 -0.20030 D17 3.13357 0.00001 0.00120 0.00147 0.00268 3.13625 D18 -0.00641 -0.00003 -0.00039 -0.00126 -0.00162 -0.00803 D19 -0.00078 0.00003 0.00233 -0.00117 0.00114 0.00036 D20 -3.14076 -0.00001 0.00075 -0.00390 -0.00316 3.13926 D21 -3.13342 0.00000 -0.00168 -0.00007 -0.00178 -3.13519 D22 0.00841 -0.00002 -0.00029 -0.00309 -0.00340 0.00501 D23 0.00094 -0.00002 -0.00282 0.00256 -0.00025 0.00069 D24 -3.14042 -0.00004 -0.00143 -0.00046 -0.00187 3.14089 D25 -0.00003 -0.00001 -0.00127 0.00027 -0.00100 -0.00103 D26 3.13999 0.00002 0.00126 0.00125 0.00252 -3.14068 D27 3.13986 0.00003 0.00039 0.00313 0.00353 -3.13979 D28 -0.00331 0.00007 0.00293 0.00412 0.00705 0.00374 D29 0.00069 -0.00001 0.00064 -0.00069 -0.00005 0.00065 D30 -3.14079 0.00000 0.00072 -0.00055 0.00017 -3.14062 D31 -3.13929 -0.00005 -0.00194 -0.00170 -0.00363 3.14027 D32 0.00241 -0.00004 -0.00186 -0.00155 -0.00341 -0.00100 D33 -0.00055 0.00002 -0.00110 0.00199 0.00088 0.00033 D34 -3.14138 0.00001 -0.00054 0.00020 -0.00035 3.14145 D35 3.14093 0.00001 -0.00118 0.00184 0.00067 -3.14159 D36 0.00009 0.00000 -0.00061 0.00005 -0.00057 -0.00047 D37 -0.00027 0.00000 0.00224 -0.00299 -0.00076 -0.00104 D38 3.14107 0.00001 0.00077 0.00018 0.00094 -3.14117 D39 3.14058 0.00001 0.00168 -0.00123 0.00045 3.14103 D40 -0.00126 0.00003 0.00022 0.00194 0.00216 0.00089 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.056333 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-1.847201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:30:54 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 0.050211 -0.025355 -0.001967 2 47 0 0.007914 -0.125192 2.811280 3 47 0 2.471679 -0.065774 1.443341 4 47 0 2.406896 -0.243047 4.355714 5 47 0 -0.036753 -0.351971 5.645946 6 47 0 -2.438248 -0.153784 4.289191 7 47 0 -2.404686 -0.237490 1.363771 8 7 0 0.099831 0.154429 -2.320109 9 6 0 -1.056269 0.173874 -3.036562 10 6 0 -1.068917 0.287515 -4.436663 11 6 0 0.157201 0.385867 -5.121566 12 6 0 1.353923 0.366216 -4.380533 13 6 0 1.284563 0.248707 -2.982395 14 1 0 0.179513 0.475771 -6.204193 15 1 0 -1.976710 0.093803 -2.466380 16 1 0 -2.014901 0.299856 -4.968459 17 1 0 2.320855 0.439349 -4.868285 18 1 0 2.180427 0.229602 -2.369492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815335 0.000000 3 Ag 2.820294 2.818674 0.000000 4 Ag 4.958905 2.855570 2.918482 0.000000 5 Ag 5.658017 2.844073 4.902654 2.765499 0.000000 6 Ag 4.962152 2.858102 5.675737 4.846423 2.765365 7 Ag 2.817225 2.815765 4.880036 5.665958 4.894613 8 N 2.325633 5.139824 4.453954 7.074401 7.983303 9 C 3.236164 5.951402 5.707310 8.173927 8.757960 10 C 4.584416 7.339112 6.872779 9.469355 10.155457 11 C 5.137202 7.950693 6.975586 9.760917 10.794505 12 C 4.585285 7.333171 5.945882 8.820543 10.147909 13 C 3.237544 5.944435 4.592961 7.439711 8.749569 14 H 6.223782 9.037110 8.002005 10.816172 11.880981 15 H 3.193108 5.642729 5.924487 8.116061 8.352962 16 H 5.388552 8.049645 7.834173 10.333791 10.816817 17 H 5.390068 8.040156 6.333603 9.249607 10.804330 18 H 3.194996 5.629039 3.835332 6.745597 8.336747 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926810 0.000000 8 N 7.086585 4.471820 0.000000 9 C 7.462163 4.620647 1.360239 0.000000 10 C 8.843661 5.975361 2.421464 1.404762 0.000000 11 C 9.777010 7.000817 2.811586 2.421713 1.407882 12 C 9.477082 6.891200 2.421353 2.766275 2.424768 13 C 8.179076 5.721548 1.360552 2.342655 2.766816 14 H 10.833287 8.028754 3.898169 3.413529 2.172137 15 H 6.775843 3.868201 2.082569 1.085693 2.177987 16 H 9.278421 6.366931 3.392197 2.160341 1.085285 17 H 10.337322 7.850310 3.392245 3.851059 3.420512 18 H 8.112780 5.931162 2.082539 3.305192 3.851596 11 12 13 14 15 11 C 0.000000 12 C 1.407714 0.000000 13 C 2.421943 1.404781 0.000000 14 H 1.086582 2.171860 3.413601 0.000000 15 H 3.418902 3.851143 3.305476 4.332025 0.000000 16 H 2.179189 3.420385 3.851432 2.524567 2.510839 17 H 2.179085 1.085453 2.160283 2.524148 4.935343 18 H 3.419324 2.178546 1.085628 4.332343 4.160483 16 17 18 16 H 0.000000 17 H 4.339156 0.000000 18 H 4.935620 2.511510 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 2.103312 -0.012090 0.025037 2 47 0 -0.711300 0.000106 -0.037571 3 47 0 0.704656 2.436894 0.007770 4 47 0 -2.213799 2.427832 0.016526 5 47 0 -3.554665 0.009158 0.025289 6 47 0 -2.234910 -2.416626 -0.119825 7 47 0 0.680908 -2.441493 0.132372 8 7 0 4.428491 -0.006456 -0.020569 9 6 0 5.122630 -1.176213 -0.010953 10 6 0 6.526458 -1.215370 -0.043994 11 6 0 7.239220 -0.002111 -0.089856 12 6 0 6.521312 1.208739 -0.100252 13 6 0 5.117652 1.165834 -0.064101 14 1 0 8.325459 -0.000286 -0.117095 15 1 0 4.531278 -2.085955 0.026480 16 1 0 7.039890 -2.171489 -0.035693 17 1 0 7.030874 2.166521 -0.135012 18 1 0 4.521913 2.073379 -0.070843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1931119 0.0871979 0.0601307 Leave Link 202 at Wed Jul 16 11:31:05 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 1826.8440118370 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 11:31:16 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= 4346 LenP2D= 18262. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:31:33 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:31:44 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= 0.7574 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= 10068.4931479737 Leave Link 401 at Wed Jul 16 11:32:04 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86599226568 DIIS: error= 4.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86599226568 IErMin= 1 ErrMin= 4.65D-04 ErrMax= 4.65D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=6.91D-03 OVMax= 3.56D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86606289997 Delta-E= -0.000070634284 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86606289997 IErMin= 2 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.104D+01 Coeff: -0.360D-01 0.104D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=6.08D-04 DE=-7.06D-05 OVMax= 1.31D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86606345464 Delta-E= -0.000000554675 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86606345464 IErMin= 2 ErrMin= 4.49D-05 ErrMax= 5.11D-05 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-01 0.548D+00 0.486D+00 Coeff: -0.335D-01 0.548D+00 0.486D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=2.09D-04 DE=-5.55D-07 OVMax= 4.93D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86606433806 Delta-E= -0.000000883421 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86606433806 IErMin= 4 ErrMin= 6.75D-06 ErrMax= 6.75D-06 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.175D+00 0.213D+00 0.624D+00 Coeff: -0.122D-01 0.175D+00 0.213D+00 0.624D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=7.73D-05 DE=-8.83D-07 OVMax= 2.67D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86606436425 Delta-E= -0.000000026191 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86606436425 IErMin= 5 ErrMin= 6.13D-06 ErrMax= 6.13D-06 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 7.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03-0.101D-01 0.253D-01 0.415D+00 0.570D+00 Coeff: -0.333D-03-0.101D-01 0.253D-01 0.415D+00 0.570D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=4.70D-05 DE=-2.62D-08 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86606438228 Delta-E= -0.000000018032 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86606438228 IErMin= 6 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.259D-01-0.988D-02 0.161D+00 0.308D+00 0.566D+00 Coeff: 0.120D-02-0.259D-01-0.988D-02 0.161D+00 0.308D+00 0.566D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.03D-05 DE=-1.80D-08 OVMax= 8.06D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86606438445 Delta-E= -0.000000002166 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86606438445 IErMin= 7 ErrMin= 8.92D-07 ErrMax= 8.92D-07 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.107D-01-0.100D-01-0.189D-01 0.165D-01 0.280D+00 Coeff-Com: 0.742D+00 Coeff: 0.680D-03-0.107D-01-0.100D-01-0.189D-01 0.165D-01 0.280D+00 Coeff: 0.742D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.11D-05 DE=-2.17D-09 OVMax= 6.99D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86606438517 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86606438517 IErMin= 8 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-04 0.116D-02-0.283D-02-0.552D-01-0.704D-01 0.244D-01 Coeff-Com: 0.453D+00 0.650D+00 Coeff: 0.544D-04 0.116D-02-0.283D-02-0.552D-01-0.704D-01 0.244D-01 Coeff: 0.453D+00 0.650D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=7.61D-06 DE=-7.19D-10 OVMax= 4.51D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86606438540 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86606438540 IErMin= 9 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.271D-02 0.685D-03-0.236D-01-0.380D-01-0.411D-01 Coeff-Com: 0.864D-01 0.304D+00 0.709D+00 Coeff: -0.109D-03 0.271D-02 0.685D-03-0.236D-01-0.380D-01-0.411D-01 Coeff: 0.864D-01 0.304D+00 0.709D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=3.66D-06 DE=-2.28D-10 OVMax= 2.55D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86606438548 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86606438548 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 7.38D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.982D-03 0.878D-03 0.118D-02-0.219D-03-0.223D-01 Coeff-Com: -0.705D-01-0.312D-01 0.313D+00 0.809D+00 Coeff: -0.618D-04 0.982D-03 0.878D-03 0.118D-02-0.219D-03-0.223D-01 Coeff: -0.705D-01-0.312D-01 0.313D+00 0.809D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=2.40D-06 DE=-8.23D-11 OVMax= 1.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86606438551 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86606438551 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 7.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-05-0.334D-03 0.215D-03 0.664D-02 0.117D-01 0.418D-02 Coeff-Com: -0.510D-01-0.106D+00-0.994D-01 0.384D+00 0.850D+00 Coeff: 0.197D-05-0.334D-03 0.215D-03 0.664D-02 0.117D-01 0.418D-02 Coeff: -0.510D-01-0.106D+00-0.994D-01 0.384D+00 0.850D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.87D-06 DE=-2.82D-11 OVMax= 1.40D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86606438552 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86606438552 IErMin=12 ErrMin= 6.28D-08 ErrMax= 6.28D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-04-0.592D-03-0.206D-03 0.378D-02 0.842D-02 0.123D-01 Coeff-Com: -0.381D-02-0.655D-01-0.207D+00-0.364D-01 0.628D+00 0.661D+00 Coeff: 0.239D-04-0.592D-03-0.206D-03 0.378D-02 0.842D-02 0.123D-01 Coeff: -0.381D-02-0.655D-01-0.207D+00-0.364D-01 0.628D+00 0.661D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.16D-06 DE=-1.14D-11 OVMax= 8.67D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86606438551 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86606438552 IErMin=13 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 4.57D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.335D-03-0.225D-03 0.830D-03 0.297D-02 0.796D-02 Coeff-Com: 0.115D-01-0.226D-01-0.124D+00-0.126D+00 0.227D+00 0.459D+00 Coeff-Com: 0.564D+00 Coeff: 0.168D-04-0.335D-03-0.225D-03 0.830D-03 0.297D-02 0.796D-02 Coeff: 0.115D-01-0.226D-01-0.124D+00-0.126D+00 0.227D+00 0.459D+00 Coeff: 0.564D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=4.78D-07 DE= 4.55D-12 OVMax= 3.64D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86606438552 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86606438552 IErMin=14 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 6.72D-14 BMatP= 4.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-05-0.341D-04-0.859D-04-0.661D-03-0.528D-03 0.141D-02 Coeff-Com: 0.810D-02 0.346D-02-0.201D-01-0.621D-01-0.322D-01 0.971D-01 Coeff-Com: 0.315D+00 0.690D+00 Coeff: 0.338D-05-0.341D-04-0.859D-04-0.661D-03-0.528D-03 0.141D-02 Coeff: 0.810D-02 0.346D-02-0.201D-01-0.621D-01-0.322D-01 0.971D-01 Coeff: 0.315D+00 0.690D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=2.20D-07 DE=-7.28D-12 OVMax= 1.60D-06 SCF Done: E(UB+HF-LYP) = -1268.86606439 A.U. after 14 cycles Convg = 0.5752D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691040879D+02 PE=-6.423305636435D+03 EE= 2.703026456124D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:35:49 2008, MaxMem= 1009254400 cpu: 855.3 (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= 4346 LenP2D= 18262. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:36:11 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:36:21 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 11:37:34 2008, MaxMem= 1009254400 cpu: 248.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.28876312D+00-4.73064171D-03-3.41975307D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000020371 0.000314239 0.000393507 2 47 -0.000006232 -0.000511162 0.000051556 3 47 0.000138170 0.000106342 -0.000187797 4 47 0.000399319 -0.000072944 0.000120011 5 47 0.000059628 0.000222045 0.000143912 6 47 -0.000436513 -0.000019098 -0.000114170 7 47 -0.000142876 0.000084213 -0.000084174 8 7 0.000174527 -0.000124542 -0.000436503 9 6 -0.000242410 -0.000285889 0.000093958 10 6 0.000350609 0.000224099 -0.000143217 11 6 -0.000122418 0.000021232 0.000099493 12 6 0.000004888 -0.000093885 -0.000122784 13 6 -0.000153531 0.000116517 0.000200381 14 1 -0.000009998 -0.000014515 -0.000006179 15 1 0.000032050 0.000119216 0.000011251 16 1 -0.000106039 -0.000079280 -0.000022483 17 1 0.000011622 0.000005194 0.000026496 18 1 0.000028833 -0.000011781 -0.000023260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511162 RMS 0.000183440 Leave Link 716 at Wed Jul 16 11:37:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310440 RMS 0.000098751 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 7 8 9 10 11 Trust test= 1.45D+00 RLast= 7.22D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00135 0.00235 0.00537 0.01223 0.01364 Eigenvalues --- 0.01776 0.01940 0.02007 0.02136 0.02200 Eigenvalues --- 0.02356 0.02369 0.03205 0.03307 0.06276 Eigenvalues --- 0.06730 0.07206 0.07692 0.07985 0.08421 Eigenvalues --- 0.09117 0.09614 0.10231 0.10866 0.12184 Eigenvalues --- 0.12828 0.15351 0.15999 0.16003 0.16007 Eigenvalues --- 0.16019 0.16822 0.21770 0.22015 0.23435 Eigenvalues --- 0.24480 0.24985 0.30989 0.35014 0.35174 Eigenvalues --- 0.35348 0.35902 0.36364 0.42681 0.43558 Eigenvalues --- 0.46676 0.49771 0.523241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.03159970D-05. Quartic linear search produced a step of 0.32524. Iteration 1 RMS(Cart)= 0.01018649 RMS(Int)= 0.00080551 Iteration 2 RMS(Cart)= 0.00026980 RMS(Int)= 0.00076180 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00076179 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00076179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32021 -0.00004 -0.00034 -0.00160 -0.00162 5.31859 R2 5.32958 0.00003 -0.00235 0.00018 -0.00258 5.32701 R3 5.32378 0.00000 0.00200 0.00219 0.00388 5.32766 R4 4.39481 0.00031 -0.00071 0.00367 0.00297 4.39778 R5 5.32652 0.00013 0.00158 0.00124 0.00277 5.32929 R6 5.39625 0.00020 -0.00104 0.00484 0.00322 5.39946 R7 5.37452 -0.00009 -0.00554 -0.00166 -0.00764 5.36688 R8 5.40103 0.00018 0.00019 0.00217 0.00230 5.40333 R9 5.32102 0.00016 -0.00148 0.00273 0.00169 5.32272 R10 5.51513 0.00013 -0.00171 0.00289 0.00170 5.51684 R11 5.22603 0.00022 0.00081 0.00279 0.00410 5.23014 R12 5.22578 0.00029 -0.00094 0.00222 0.00180 5.22758 R13 5.53087 -0.00005 -0.00183 -0.00297 -0.00521 5.52566 R14 2.57048 0.00008 0.00005 0.00013 0.00019 2.57067 R15 2.57107 -0.00014 -0.00001 -0.00028 -0.00029 2.57078 R16 2.65462 0.00011 -0.00021 -0.00007 -0.00027 2.65434 R17 2.05166 -0.00003 0.00004 -0.00002 0.00002 2.05169 R18 2.66051 -0.00015 0.00032 0.00016 0.00048 2.66100 R19 2.05089 0.00010 -0.00006 -0.00001 -0.00007 2.05082 R20 2.66019 -0.00002 -0.00009 -0.00012 -0.00021 2.65998 R21 2.05334 0.00000 -0.00001 0.00000 0.00000 2.05334 R22 2.65465 0.00007 0.00004 0.00020 0.00025 2.65490 R23 2.05121 0.00000 0.00001 0.00000 0.00001 2.05122 R24 2.05154 0.00001 -0.00001 0.00002 0.00001 2.05155 A1 2.09284 0.00008 0.00071 0.00196 0.00231 2.09515 A2 2.08703 0.00004 0.00008 -0.00125 -0.00118 2.08584 A3 2.10323 -0.00011 -0.00060 -0.00048 -0.00110 2.10214 A4 2.12856 -0.00001 -0.00114 -0.00051 -0.00184 2.12672 A5 2.12931 -0.00007 0.00025 -0.00061 -0.00060 2.12871 A6 2.09337 0.00003 0.00055 0.00071 0.00121 2.09458 A7 3.10332 -0.00001 0.00083 -0.00363 -0.00979 3.09353 A8 2.09473 -0.00001 0.00056 0.00145 0.00129 2.09601 A9 2.02521 0.00009 0.00106 0.00104 0.00244 2.02765 A10 3.05449 0.00023 0.00440 -0.00142 0.00224 3.05673 A11 2.08948 0.00003 0.00006 0.00025 0.00028 2.08976 A12 2.08657 -0.00001 -0.00025 -0.00041 -0.00097 2.08559 A13 2.08011 -0.00007 -0.00043 -0.00125 -0.00220 2.07791 A14 2.13605 0.00005 0.00096 0.00180 0.00258 2.13863 A15 2.06961 -0.00003 -0.00128 0.00083 -0.00051 2.06910 A16 2.08563 -0.00001 0.00015 -0.00014 0.00009 2.08572 A17 2.10364 -0.00001 -0.00042 -0.00002 -0.00045 2.10319 A18 2.10499 -0.00003 0.00046 -0.00011 0.00035 2.10534 A19 2.07454 0.00004 -0.00004 0.00013 0.00010 2.07464 A20 2.13385 -0.00010 0.00012 -0.00016 -0.00004 2.13381 A21 2.02961 0.00003 -0.00009 -0.00006 -0.00015 2.02946 A22 2.11972 0.00007 -0.00003 0.00022 0.00019 2.11991 A23 2.07450 0.00006 -0.00011 0.00005 -0.00006 2.07444 A24 2.09110 -0.00007 0.00048 0.00025 0.00073 2.09183 A25 2.11758 0.00001 -0.00037 -0.00030 -0.00067 2.11691 A26 2.07522 0.00001 0.00002 0.00004 0.00006 2.07528 A27 2.10409 -0.00002 -0.00014 -0.00023 -0.00037 2.10371 A28 2.10388 0.00001 0.00012 0.00019 0.00031 2.10419 A29 2.07500 -0.00001 -0.00001 -0.00010 -0.00011 2.07489 A30 2.11742 0.00003 -0.00002 0.00018 0.00016 2.11759 A31 2.09076 -0.00002 0.00002 -0.00008 -0.00005 2.09071 A32 2.13325 0.00001 0.00001 0.00004 0.00005 2.13330 A33 2.02921 0.00003 -0.00009 0.00007 -0.00002 2.02919 A34 2.12072 -0.00004 0.00008 -0.00011 -0.00003 2.12069 A35 3.14232 0.00002 -0.00040 0.00021 -0.00019 3.14213 A36 3.09723 0.00031 0.00149 0.00490 0.00556 3.10279 A37 3.13479 0.00006 0.00088 0.00004 0.00088 3.13568 A38 3.22674 -0.00031 -0.00121 -0.00057 -0.00106 3.22569 D1 3.11099 0.00012 0.00143 -0.01311 -0.01226 3.09872 D2 -0.06337 0.00019 0.00229 -0.01394 -0.01241 -0.07578 D3 -0.03818 -0.00022 -0.00559 -0.00740 -0.01193 -0.05011 D4 3.07065 -0.00015 -0.00473 -0.00823 -0.01208 3.05857 D5 -0.03352 0.00002 0.01202 0.03833 0.04962 0.01609 D6 3.12249 0.00005 0.00398 0.02015 0.02386 -3.13684 D7 0.13580 0.00002 -0.00676 -0.02206 -0.02867 0.10713 D8 -3.02034 -0.00002 0.00137 -0.00372 -0.00267 -3.02301 D9 3.13999 0.00000 0.00488 0.00743 0.01186 -3.13133 D10 -0.00741 -0.00003 0.00538 0.00636 0.01136 0.00395 D11 0.01290 0.00003 -0.00324 -0.01088 -0.01403 -0.00113 D12 -3.13450 0.00000 -0.00273 -0.01195 -0.01454 3.13415 D13 -0.00679 -0.00011 -0.00846 -0.04578 -0.05344 -0.06023 D14 -0.06253 0.00018 -0.00065 0.03755 0.03685 -0.02568 D15 0.16433 -0.00015 0.00580 -0.02102 -0.01581 0.14851 D16 -0.20030 0.00005 -0.00200 0.01276 0.01122 -0.18908 D17 3.13625 -0.00004 0.00087 0.00003 0.00094 3.13718 D18 -0.00803 0.00003 -0.00053 0.00125 0.00075 -0.00728 D19 0.00036 -0.00001 0.00037 0.00108 0.00143 0.00179 D20 3.13926 0.00006 -0.00103 0.00230 0.00125 3.14051 D21 -3.13519 0.00000 -0.00058 -0.00117 -0.00178 -3.13697 D22 0.00501 0.00003 -0.00111 0.00019 -0.00095 0.00406 D23 0.00069 -0.00003 -0.00008 -0.00222 -0.00228 -0.00159 D24 3.14089 0.00000 -0.00061 -0.00086 -0.00145 3.13945 D25 -0.00103 0.00004 -0.00032 -0.00006 -0.00038 -0.00141 D26 -3.14068 -0.00001 0.00082 0.00037 0.00119 -3.13948 D27 -3.13979 -0.00004 0.00115 -0.00134 -0.00019 -3.13998 D28 0.00374 -0.00008 0.00229 -0.00091 0.00139 0.00513 D29 0.00065 -0.00003 -0.00001 0.00014 0.00013 0.00077 D30 -3.14062 -0.00003 0.00006 -0.00045 -0.00039 -3.14101 D31 3.14027 0.00003 -0.00118 -0.00030 -0.00147 3.13880 D32 -0.00100 0.00002 -0.00111 -0.00088 -0.00199 -0.00298 D33 0.00033 -0.00002 0.00029 -0.00120 -0.00091 -0.00058 D34 3.14145 0.00001 -0.00011 -0.00025 -0.00038 3.14108 D35 -3.14159 -0.00001 0.00022 -0.00062 -0.00040 3.14120 D36 -0.00047 0.00002 -0.00018 0.00033 0.00014 -0.00033 D37 -0.00104 0.00005 -0.00025 0.00229 0.00204 0.00100 D38 -3.14117 0.00001 0.00031 0.00086 0.00116 -3.14000 D39 3.14103 0.00002 0.00015 0.00137 0.00151 -3.14065 D40 0.00089 -0.00001 0.00070 -0.00006 0.00063 0.00153 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.062315 0.001800 NO RMS Displacement 0.010118 0.001200 NO Predicted change in Energy=-1.171547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:37:56 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 0.051277 -0.030393 -0.000508 2 47 0 0.007739 -0.134765 2.811695 3 47 0 2.471992 -0.035092 1.443960 4 47 0 2.409677 -0.276022 4.352717 5 47 0 -0.037605 -0.350087 5.643190 6 47 0 -2.440712 -0.144792 4.288408 7 47 0 -2.407842 -0.218005 1.365454 8 7 0 0.100808 0.152059 -2.320019 9 6 0 -1.055613 0.168410 -3.036220 10 6 0 -1.068887 0.282309 -4.436149 11 6 0 0.157046 0.384734 -5.121314 12 6 0 1.353879 0.368579 -4.380590 13 6 0 1.284968 0.251493 -2.982263 14 1 0 0.178539 0.474573 -6.203961 15 1 0 -1.975594 0.085439 -2.465688 16 1 0 -2.014640 0.293299 -4.968308 17 1 0 2.320578 0.444540 -4.868387 18 1 0 2.180921 0.236095 -2.369380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.814476 0.000000 3 Ag 2.818931 2.820138 0.000000 4 Ag 4.957111 2.857272 2.919384 0.000000 5 Ag 5.653444 2.840032 4.902126 2.767669 0.000000 6 Ag 4.961642 2.859317 5.677815 4.852590 2.766316 7 Ag 2.819276 2.816661 4.883892 5.668827 4.892289 8 N 2.327203 5.140566 4.452535 7.073863 7.980225 9 C 3.237325 5.951533 5.705911 8.173258 8.754275 10 C 4.585571 7.339232 6.871262 9.468701 10.151676 11 C 5.138694 7.951403 6.974098 9.760544 10.791311 12 C 4.587055 7.334468 5.944620 8.820481 10.145387 13 C 3.239185 5.945626 4.591580 7.439434 8.746973 14 H 6.225272 9.037838 8.000648 10.815952 11.877784 15 H 3.193546 5.642064 5.922913 8.114919 8.348616 16 H 5.389974 8.049951 7.832935 10.333451 10.813255 17 H 5.391803 8.041672 6.332353 9.249644 10.802116 18 H 3.196554 5.630612 3.834034 6.745456 8.334671 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.924055 0.000000 8 N 7.086518 4.473587 0.000000 9 C 7.461016 4.620884 1.360338 0.000000 10 C 8.842070 5.975091 2.421396 1.404618 0.000000 11 C 9.776073 7.001436 2.811504 2.421767 1.408138 12 C 9.477025 6.892870 2.421368 2.766414 2.424938 13 C 8.179265 5.723628 1.360400 2.342676 2.766833 14 H 10.832076 8.029014 3.898084 3.413422 2.172141 15 H 6.774006 3.867372 2.082572 1.085706 2.177978 16 H 9.276866 6.366520 3.392419 2.160624 1.085248 17 H 10.337509 7.852242 3.392212 3.851201 3.420763 18 H 8.113612 5.933965 2.082395 3.305209 3.851613 11 12 13 14 15 11 C 0.000000 12 C 1.407601 0.000000 13 C 2.421879 1.404912 0.000000 14 H 1.086580 2.171943 3.413691 0.000000 15 H 3.419075 3.851287 3.305403 4.332020 0.000000 16 H 2.178988 3.420234 3.851432 2.523833 2.511540 17 H 2.179087 1.085460 2.160375 2.524478 4.935485 18 H 3.419255 2.178651 1.085632 4.332484 4.160360 16 17 18 16 H 0.000000 17 H 4.339006 0.000000 18 H 4.935629 2.511572 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 -2.101186 -0.011240 -0.034049 2 47 0 0.712597 0.000234 0.027363 3 47 0 -0.706140 2.437520 0.027580 4 47 0 2.212419 2.431241 -0.041508 5 47 0 3.552205 0.009560 -0.020832 6 47 0 2.234514 -2.418512 0.122918 7 47 0 -0.679138 -2.444001 -0.122194 8 7 0 -4.427940 -0.006456 0.011389 9 6 0 -5.121311 -1.176700 -0.005508 10 6 0 -6.524998 -1.216948 0.026022 11 6 0 -7.238639 -0.004180 0.078598 12 6 0 -6.521587 1.206954 0.096821 13 6 0 -5.117718 1.164982 0.062646 14 1 0 -8.324911 -0.003543 0.104489 15 1 0 -4.529159 -2.085726 -0.047747 16 1 0 -7.038449 -2.172961 0.012973 17 1 0 -7.031657 2.164279 0.136566 18 1 0 -4.522473 2.072775 0.076420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1927949 0.0872596 0.0601284 Leave Link 202 at Wed Jul 16 11:38:07 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 1826.7067380357 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 11:38:18 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= 4346 LenP2D= 18260. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:38:34 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:38:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7626 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= 10068.6699860558 Leave Link 401 at Wed Jul 16 11:39:05 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.69129531859 DIIS: error= 1.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.69129531859 IErMin= 1 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 5.76D+00 BMatP= 5.76D+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=2.71D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.46971242562 Delta-E= -3.778417107027 Rises=F Damp=F DIIS: error= 1.53D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.46971242562 IErMin= 2 ErrMin= 1.53D-01 ErrMax= 1.53D-01 EMaxC= 1.00D-01 BMatC= 8.27D+00 BMatP= 5.76D+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= -0.271 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.12D-02 MaxDP=6.12D-01 DE=-3.78D+00 OVMax= 9.74D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.55052096671 Delta-E= 6.919191458907 Rises=F Damp=F DIIS: error= 1.06D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.46971242562 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.76D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.042 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.89D-01 DE= 6.92D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13114333427 Delta-E= -7.580622367561 Rises=F Damp=F DIIS: error= 5.34D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13114333427 IErMin= 4 ErrMin= 5.34D-02 ErrMax= 5.34D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 5.76D+00 IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.123D+00 0.285D+00 0.729D-01 0.518D+00 Coeff-En: 0.000D+00 0.264D+00 0.222D-01 0.714D+00 Coeff: 0.575D-01 0.274D+00 0.458D-01 0.623D+00 Gap= -0.154 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.00D-02 MaxDP=2.68D-01 DE=-7.58D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.92076484248 Delta-E= 0.210378491795 Rises=F Damp=F DIIS: error= 6.90D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13114333427 IErMin= 4 ErrMin= 5.34D-02 ErrMax= 6.90D-02 EMaxC= 1.00D-01 BMatC= 2.49D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: 0.454D-01 0.100D+00-0.694D-01 0.520D+00 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.553D+00 0.447D+00 Coeff: 0.141D-01 0.311D-01-0.215D-01 0.543D+00 0.434D+00 Gap= 0.002 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.21D-03 MaxDP=2.78D-01 DE= 2.10D-01 OVMax= 5.04D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.71570977341 Delta-E= -0.794944930929 Rises=F Damp=F DIIS: error= 4.56D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.71570977341 IErMin= 6 ErrMin= 4.56D-02 ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 5.84D-01 BMatP= 2.47D+00 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.876D-02 0.160D-01-0.273D-01 0.325D+00 0.265D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.848D-01 0.635D-01 0.852D+00 Coeff: 0.476D-02 0.869D-02-0.148D-01 0.216D+00 0.173D+00 0.613D+00 Gap= 0.033 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.57D-03 MaxDP=2.29D-01 DE=-7.95D-01 OVMax= 2.36D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.74329206817 Delta-E= -0.027582294763 Rises=F Damp=F DIIS: error= 4.65D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.74329206817 IErMin= 6 ErrMin= 4.56D-02 ErrMax= 4.65D-02 EMaxC= 1.00D-01 BMatC= 4.47D-01 BMatP= 5.84D-01 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: -0.524D-03-0.295D-02-0.601D-03 0.701D-01-0.140D-01 0.460D+00 Coeff-Com: 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.460D+00 Coeff-En: 0.540D+00 Coeff: -0.285D-03-0.160D-02-0.327D-03 0.381D-01-0.764D-02 0.460D+00 Coeff: 0.512D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=1.06D-01 DE=-2.76D-02 OVMax= 1.23D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86154711748 Delta-E= -0.118255049309 Rises=F Damp=F DIIS: error= 6.45D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86154711748 IErMin= 8 ErrMin= 6.45D-03 ErrMax= 6.45D-03 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 4.47D-01 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.45D-02 Coeff-Com: 0.396D-03 0.424D-03-0.514D-03-0.107D-01-0.101D-01 0.162D+00 Coeff-Com: 0.240D+00 0.619D+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: 0.371D-03 0.397D-03-0.481D-03-0.999D-02-0.943D-02 0.151D+00 Coeff: 0.224D+00 0.644D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=1.57D-02 DE=-1.18D-01 OVMax= 4.10D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86533562835 Delta-E= -0.003788510870 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86533562835 IErMin= 9 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.160D-03 0.104D-02-0.147D-02-0.153D-01 0.150D-02-0.139D-02 Coeff-Com: 0.267D-01 0.411D+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 0.131D+00 0.869D+00 Coeff: 0.157D-03 0.102D-02-0.144D-02-0.150D-01 0.148D-02-0.136D-02 Coeff: 0.262D-01 0.405D+00 0.584D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=5.35D-03 DE=-3.79D-03 OVMax= 1.45D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86602890207 Delta-E= -0.000693273720 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86602890207 IErMin=10 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.11D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: 0.792D-04 0.162D-03-0.340D-03-0.695D-02 0.163D-02-0.109D-01 Coeff-Com: -0.228D-02 0.155D+00 0.289D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.786D-04 0.161D-03-0.338D-03-0.691D-02 0.162D-02-0.108D-01 Coeff: -0.227D-02 0.154D+00 0.287D+00 0.578D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=1.74D-03 DE=-6.93D-04 OVMax= 3.88D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86606963469 Delta-E= -0.000040732619 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86606963469 IErMin=11 ErrMin= 2.77D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: -0.703D-04-0.154D-03 0.309D-03 0.346D-04 0.248D-03-0.294D-02 Coeff-Com: -0.347D-02-0.128D-01 0.293D-01 0.293D+00 0.696D+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: -0.701D-04-0.153D-03 0.308D-03 0.345D-04 0.248D-03-0.293D-02 Coeff: -0.346D-02-0.128D-01 0.292D-01 0.292D+00 0.697D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.13D-03 DE=-4.07D-05 OVMax= 1.83D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86607940468 Delta-E= -0.000009769993 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86607940468 IErMin=12 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.350D-06-0.441D-04 0.154D-03 0.845D-03-0.260D-03 0.568D-03 Coeff-Com: 0.105D-03-0.265D-01-0.354D-01-0.242D-01 0.185D+00 0.900D+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: 0.349D-06-0.440D-04 0.154D-03 0.843D-03-0.260D-03 0.567D-03 Coeff: 0.104D-03-0.265D-01-0.353D-01-0.242D-01 0.184D+00 0.900D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=8.60D-04 DE=-9.77D-06 OVMax= 2.02D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86608199066 Delta-E= -0.000002585983 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86608199066 IErMin=13 ErrMin= 9.10D-05 ErrMax= 9.10D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-05 0.314D-04-0.510D-04 0.323D-03-0.132D-03 0.700D-03 Coeff-Com: 0.534D-03-0.723D-02-0.260D-01-0.674D-01-0.955D-01 0.441D+00 Coeff-Com: 0.754D+00 Coeff: 0.851D-05 0.314D-04-0.510D-04 0.323D-03-0.132D-03 0.700D-03 Coeff: 0.534D-03-0.723D-02-0.260D-01-0.674D-01-0.955D-01 0.441D+00 Coeff: 0.754D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=4.87D-04 DE=-2.59D-06 OVMax= 7.73D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86608340012 Delta-E= -0.000001409462 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86608340012 IErMin=14 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-05 0.189D-04-0.379D-04-0.209D-04 0.178D-05 0.132D-05 Coeff-Com: -0.217D-03 0.192D-02-0.140D-02-0.154D-01-0.379D-01-0.453D-01 Coeff-Com: 0.131D+00 0.967D+00 Coeff: 0.584D-05 0.189D-04-0.379D-04-0.209D-04 0.178D-05 0.132D-05 Coeff: -0.217D-03 0.192D-02-0.140D-02-0.154D-01-0.379D-01-0.453D-01 Coeff: 0.131D+00 0.967D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=3.00D-04 DE=-1.41D-06 OVMax= 4.98D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86608369657 Delta-E= -0.000000296443 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86608369657 IErMin=15 ErrMin= 4.80D-05 ErrMax= 4.80D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05-0.537D-05 0.619D-06-0.117D-03 0.655D-04-0.288D-03 Coeff-Com: -0.453D-03 0.370D-02 0.105D-01 0.178D-01 0.200D-01-0.233D+00 Coeff-Com: -0.260D+00 0.669D+00 0.773D+00 Coeff: -0.205D-05-0.537D-05 0.619D-06-0.117D-03 0.655D-04-0.288D-03 Coeff: -0.453D-03 0.370D-02 0.105D-01 0.178D-01 0.200D-01-0.233D+00 Coeff: -0.260D+00 0.669D+00 0.773D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=2.36D-04 DE=-2.96D-07 OVMax= 4.06D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86608384904 Delta-E= -0.000000152473 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86608384904 IErMin=16 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-05-0.563D-05 0.105D-04-0.655D-04 0.128D-04-0.636D-04 Coeff-Com: 0.123D-04 0.129D-02 0.427D-02 0.816D-02 0.426D-02-0.642D-01 Coeff-Com: -0.828D-01-0.435D-02 0.199D+00 0.934D+00 Coeff: -0.130D-05-0.563D-05 0.105D-04-0.655D-04 0.128D-04-0.636D-04 Coeff: 0.123D-04 0.129D-02 0.427D-02 0.816D-02 0.426D-02-0.642D-01 Coeff: -0.828D-01-0.435D-02 0.199D+00 0.934D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.07D-04 DE=-1.52D-07 OVMax= 1.56D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86608387857 Delta-E= -0.000000029533 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86608387857 IErMin=17 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-06-0.149D-05 0.293D-05-0.330D-04-0.519D-05 0.268D-04 Coeff-Com: 0.164D-03 0.262D-03-0.707D-04-0.173D-03-0.558D-02 0.198D-01 Coeff-Com: 0.370D-01-0.167D+00-0.101D+00 0.386D+00 0.829D+00 Coeff: -0.473D-06-0.149D-05 0.293D-05-0.330D-04-0.519D-05 0.268D-04 Coeff: 0.164D-03 0.262D-03-0.707D-04-0.173D-03-0.558D-02 0.198D-01 Coeff: 0.370D-01-0.167D+00-0.101D+00 0.386D+00 0.829D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=5.71D-05 DE=-2.95D-08 OVMax= 6.53D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86608388491 Delta-E= -0.000000006336 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86608388491 IErMin=18 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-06 0.595D-06-0.605D-06-0.113D-04-0.552D-05 0.299D-04 Coeff-Com: 0.119D-03-0.409D-04-0.102D-02-0.218D-02-0.511D-02 0.299D-01 Coeff-Com: 0.457D-01-0.113D+00-0.122D+00 0.168D-01 0.588D+00 0.563D+00 Coeff: 0.228D-06 0.595D-06-0.605D-06-0.113D-04-0.552D-05 0.299D-04 Coeff: 0.119D-03-0.409D-04-0.102D-02-0.218D-02-0.511D-02 0.299D-01 Coeff: 0.457D-01-0.113D+00-0.122D+00 0.168D-01 0.588D+00 0.563D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=2.27D-05 DE=-6.34D-09 OVMax= 3.65D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86608388704 Delta-E= -0.000000002132 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86608388704 IErMin=19 ErrMin= 7.72D-07 ErrMax= 7.72D-07 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-06 0.526D-06-0.375D-06-0.189D-05-0.177D-05 0.717D-05 Coeff-Com: 0.310D-04-0.230D-04-0.370D-03-0.694D-03-0.111D-02 0.111D-01 Coeff-Com: 0.109D-01-0.257D-01-0.446D-01-0.450D-01 0.153D+00 0.287D+00 Coeff-Com: 0.656D+00 Coeff: 0.258D-06 0.526D-06-0.375D-06-0.189D-05-0.177D-05 0.717D-05 Coeff: 0.310D-04-0.230D-04-0.370D-03-0.694D-03-0.111D-02 0.111D-01 Coeff: 0.109D-01-0.257D-01-0.446D-01-0.450D-01 0.153D+00 0.287D+00 Coeff: 0.656D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.43D-06 DE=-2.13D-09 OVMax= 1.04D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86608388727 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86608388727 IErMin=20 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-07 0.647D-07-0.851D-07-0.124D-06 0.111D-06-0.231D-05 Coeff-Com: -0.365D-05 0.151D-04 0.228D-04 0.196D-03 0.537D-03 0.382D-03 Coeff-Com: -0.380D-02 0.571D-02-0.327D-02-0.221D-01-0.161D-01 0.640D-01 Coeff-Com: 0.382D+00 0.592D+00 Coeff: -0.218D-07 0.647D-07-0.851D-07-0.124D-06 0.111D-06-0.231D-05 Coeff: -0.365D-05 0.151D-04 0.228D-04 0.196D-03 0.537D-03 0.382D-03 Coeff: -0.380D-02 0.571D-02-0.327D-02-0.221D-01-0.161D-01 0.640D-01 Coeff: 0.382D+00 0.592D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.90D-06 DE=-2.26D-10 OVMax= 4.93D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86608388731 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86608388731 IErMin=20 ErrMin= 9.16D-08 ErrMax= 9.16D-08 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-08-0.202D-07 0.584D-06-0.289D-07 0.414D-09-0.260D-05 Coeff-Com: -0.665D-05-0.763D-06 0.601D-05 0.161D-03-0.319D-03-0.846D-03 Coeff-Com: 0.171D-02 0.247D-02-0.236D-02-0.129D-01-0.906D-02 0.205D-01 Coeff-Com: 0.153D+00 0.848D+00 Coeff: -0.252D-08-0.202D-07 0.584D-06-0.289D-07 0.414D-09-0.260D-05 Coeff: -0.665D-05-0.763D-06 0.601D-05 0.161D-03-0.319D-03-0.846D-03 Coeff: 0.171D-02 0.247D-02-0.236D-02-0.129D-01-0.906D-02 0.205D-01 Coeff: 0.153D+00 0.848D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=5.21D-07 DE=-4.32D-11 OVMax= 1.61D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86608388730 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86608388731 IErMin=20 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-07 0.287D-06-0.621D-08 0.138D-06-0.971D-06-0.377D-05 Coeff-Com: 0.230D-05-0.641D-05-0.737D-05-0.226D-03-0.458D-05 0.165D-03 Coeff-Com: 0.147D-02 0.185D-02-0.312D-02-0.114D-01-0.400D-01-0.186D-01 Coeff-Com: 0.323D+00 0.747D+00 Coeff: -0.147D-07 0.287D-06-0.621D-08 0.138D-06-0.971D-06-0.377D-05 Coeff: 0.230D-05-0.641D-05-0.737D-05-0.226D-03-0.458D-05 0.165D-03 Coeff: 0.147D-02 0.185D-02-0.312D-02-0.114D-01-0.400D-01-0.186D-01 Coeff: 0.323D+00 0.747D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=2.37D-07 DE= 1.32D-11 OVMax= 8.98D-07 SCF Done: E(UB+HF-LYP) = -1268.86608389 A.U. after 22 cycles Convg = 0.6708D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245689142384D+02 PE=-6.423033648623D+03 EE= 2.702891912461D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:44:33 2008, MaxMem= 1009254400 cpu: 1260.5 (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= 4346 LenP2D= 18260. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:44:54 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:45:05 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 11:46:18 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.28401502D+00-5.56168682D-03 3.09166133D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000079246 0.000423013 0.000271372 2 47 0.000042651 -0.000410086 -0.000053099 3 47 0.000112063 0.000055630 -0.000106215 4 47 0.000202339 -0.000084134 0.000116531 5 47 0.000121568 0.000181625 0.000227246 6 47 -0.000329254 -0.000010932 -0.000049688 7 47 -0.000015690 0.000025564 -0.000173721 8 7 0.000058126 -0.000014593 -0.000328034 9 6 -0.000224784 -0.000379283 0.000175438 10 6 0.000551796 0.000413747 -0.000314882 11 6 -0.000304327 -0.000096657 0.000144444 12 6 0.000031415 -0.000004524 -0.000035511 13 6 -0.000096954 -0.000052353 0.000121970 14 1 0.000018786 0.000000094 -0.000006852 15 1 0.000031913 0.000100477 -0.000005332 16 1 -0.000158948 -0.000147566 0.000019729 17 1 0.000003327 0.000033480 0.000023864 18 1 0.000035220 -0.000033503 -0.000027261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551796 RMS 0.000187021 Leave Link 716 at Wed Jul 16 11:46:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299742 RMS 0.000087525 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 7 8 9 10 11 12 Trust test= 1.66D+00 RLast= 1.00D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00085 0.00235 0.00771 0.01227 0.01759 Eigenvalues --- 0.01825 0.01945 0.02007 0.02140 0.02208 Eigenvalues --- 0.02380 0.02438 0.03173 0.03328 0.05998 Eigenvalues --- 0.06364 0.07192 0.07674 0.07988 0.08449 Eigenvalues --- 0.09044 0.09621 0.09856 0.10658 0.12035 Eigenvalues --- 0.12835 0.15267 0.15993 0.16000 0.16006 Eigenvalues --- 0.16019 0.16937 0.21673 0.22018 0.23400 Eigenvalues --- 0.24367 0.25013 0.31007 0.35014 0.35175 Eigenvalues --- 0.35348 0.35971 0.36378 0.42696 0.43515 Eigenvalues --- 0.46895 0.50004 0.523001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.69861943D-06. Quartic linear search produced a step of 0.94479. Iteration 1 RMS(Cart)= 0.01352408 RMS(Int)= 0.00064411 Iteration 2 RMS(Cart)= 0.00025549 RMS(Int)= 0.00057750 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00057750 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31859 0.00000 -0.00153 -0.00018 -0.00184 5.31675 R2 5.32701 0.00007 -0.00243 0.00177 -0.00060 5.32641 R3 5.32766 -0.00010 0.00366 -0.00138 0.00232 5.32998 R4 4.39778 0.00022 0.00280 0.00223 0.00503 4.40281 R5 5.32929 0.00006 0.00261 -0.00027 0.00205 5.33134 R6 5.39946 0.00011 0.00304 0.00221 0.00452 5.40398 R7 5.36688 0.00004 -0.00722 0.00209 -0.00548 5.36141 R8 5.40333 0.00012 0.00217 0.00101 0.00297 5.40629 R9 5.32272 0.00012 0.00160 0.00170 0.00342 5.32613 R10 5.51684 0.00013 0.00161 0.00261 0.00477 5.52160 R11 5.23014 0.00011 0.00388 0.00087 0.00529 5.23543 R12 5.22758 0.00025 0.00170 0.00248 0.00461 5.23219 R13 5.52566 0.00002 -0.00492 0.00075 -0.00418 5.52148 R14 2.57067 0.00004 0.00018 0.00001 0.00018 2.57085 R15 2.57078 -0.00009 -0.00027 -0.00011 -0.00038 2.57040 R16 2.65434 0.00017 -0.00026 0.00035 0.00009 2.65444 R17 2.05169 -0.00004 0.00002 -0.00008 -0.00006 2.05163 R18 2.66100 -0.00030 0.00046 -0.00051 -0.00005 2.66094 R19 2.05082 0.00013 -0.00007 0.00029 0.00023 2.05105 R20 2.65998 0.00003 -0.00020 0.00007 -0.00013 2.65986 R21 2.05334 0.00001 0.00000 0.00001 0.00001 2.05335 R22 2.65490 0.00001 0.00023 0.00001 0.00025 2.65514 R23 2.05122 -0.00001 0.00001 -0.00001 0.00000 2.05122 R24 2.05155 0.00001 0.00001 0.00003 0.00003 2.05158 A1 2.09515 0.00004 0.00219 0.00046 0.00194 2.09709 A2 2.08584 0.00007 -0.00112 -0.00022 -0.00129 2.08455 A3 2.10214 -0.00011 -0.00104 -0.00028 -0.00127 2.10086 A4 2.12672 0.00002 -0.00174 0.00038 -0.00172 2.12500 A5 2.12871 -0.00006 -0.00057 -0.00060 -0.00111 2.12760 A6 2.09458 0.00002 0.00114 0.00000 0.00052 2.09511 A7 3.09353 -0.00008 -0.00925 -0.00264 -0.01672 3.07681 A8 2.09601 -0.00002 0.00122 0.00012 0.00072 2.09673 A9 2.02765 0.00004 0.00231 0.00016 0.00274 2.03040 A10 3.05673 0.00015 0.00212 -0.00296 -0.00150 3.05524 A11 2.08976 0.00003 0.00027 0.00049 0.00080 2.09056 A12 2.08559 -0.00001 -0.00092 -0.00037 -0.00210 2.08349 A13 2.07791 -0.00003 -0.00208 -0.00053 -0.00375 2.07415 A14 2.13863 0.00000 0.00243 0.00010 0.00219 2.14082 A15 2.06910 0.00000 -0.00048 0.00067 0.00002 2.06912 A16 2.08572 0.00000 0.00008 -0.00010 -0.00009 2.08563 A17 2.10319 0.00003 -0.00043 0.00027 -0.00017 2.10302 A18 2.10534 -0.00005 0.00033 -0.00036 -0.00002 2.10532 A19 2.07464 0.00002 0.00009 0.00010 0.00019 2.07483 A20 2.13381 -0.00010 -0.00004 -0.00027 -0.00031 2.13350 A21 2.02946 0.00004 -0.00014 0.00014 0.00000 2.02946 A22 2.11991 0.00006 0.00018 0.00013 0.00031 2.12022 A23 2.07444 0.00007 -0.00006 0.00021 0.00015 2.07459 A24 2.09183 -0.00015 0.00069 -0.00073 -0.00005 2.09178 A25 2.11691 0.00008 -0.00063 0.00053 -0.00010 2.11680 A26 2.07528 0.00001 0.00006 -0.00003 0.00003 2.07532 A27 2.10371 0.00002 -0.00035 0.00015 -0.00020 2.10352 A28 2.10419 -0.00002 0.00029 -0.00013 0.00016 2.10435 A29 2.07489 0.00000 -0.00011 -0.00001 -0.00011 2.07478 A30 2.11759 0.00002 0.00015 0.00008 0.00023 2.11782 A31 2.09071 -0.00002 -0.00005 -0.00007 -0.00012 2.09058 A32 2.13330 0.00000 0.00005 0.00000 0.00004 2.13335 A33 2.02919 0.00004 -0.00002 0.00020 0.00018 2.02937 A34 2.12069 -0.00004 -0.00003 -0.00020 -0.00022 2.12047 A35 3.14213 0.00002 -0.00018 0.00034 -0.00014 3.14199 A36 3.10279 0.00024 0.00525 0.00336 0.00788 3.11067 A37 3.13568 0.00007 0.00083 -0.00010 0.00070 3.13637 A38 3.22569 -0.00030 -0.00100 -0.00099 -0.00138 3.22431 D1 3.09872 0.00006 -0.01159 -0.00945 -0.02155 3.07717 D2 -0.07578 0.00014 -0.01172 -0.00823 -0.02063 -0.09641 D3 -0.05011 -0.00017 -0.01127 -0.00518 -0.01554 -0.06565 D4 3.05857 -0.00009 -0.01141 -0.00396 -0.01461 3.04396 D5 0.01609 -0.00003 0.04688 0.01307 0.05934 0.07544 D6 -3.13684 0.00007 0.02254 0.00889 0.03118 -3.10566 D7 0.10713 0.00006 -0.02709 -0.00496 -0.03196 0.07517 D8 -3.02301 -0.00004 -0.00252 -0.00075 -0.00353 -3.02654 D9 -3.13133 -0.00004 0.01121 -0.00080 0.01003 -3.12130 D10 0.00395 -0.00005 0.01073 0.00005 0.01046 0.01441 D11 -0.00113 0.00006 -0.01326 -0.00499 -0.01817 -0.01930 D12 3.13415 0.00004 -0.01374 -0.00414 -0.01774 3.11641 D13 -0.06023 -0.00008 -0.05049 -0.02067 -0.07033 -0.13056 D14 -0.02568 0.00016 0.03482 0.02064 0.05538 0.02971 D15 0.14851 -0.00014 -0.01494 -0.01243 -0.02794 0.12058 D16 -0.18908 0.00002 0.01060 0.00417 0.01517 -0.17391 D17 3.13718 -0.00006 0.00088 -0.00096 -0.00005 3.13713 D18 -0.00728 0.00001 0.00071 -0.00030 0.00044 -0.00684 D19 0.00179 -0.00005 0.00135 -0.00180 -0.00047 0.00132 D20 3.14051 0.00003 0.00118 -0.00114 0.00002 3.14053 D21 -3.13697 0.00004 -0.00168 0.00152 -0.00018 -3.13715 D22 0.00406 0.00003 -0.00089 0.00017 -0.00075 0.00331 D23 -0.00159 0.00002 -0.00215 0.00236 0.00023 -0.00135 D24 3.13945 0.00002 -0.00137 0.00101 -0.00034 3.13911 D25 -0.00141 0.00006 -0.00036 0.00119 0.00084 -0.00057 D26 -3.13948 -0.00003 0.00113 -0.00147 -0.00034 -3.13982 D27 -3.13998 -0.00002 -0.00017 0.00049 0.00032 -3.13965 D28 0.00513 -0.00011 0.00131 -0.00217 -0.00085 0.00428 D29 0.00077 -0.00004 0.00012 -0.00108 -0.00095 -0.00018 D30 -3.14101 -0.00003 -0.00037 -0.00036 -0.00073 3.14145 D31 3.13880 0.00005 -0.00139 0.00162 0.00024 3.13904 D32 -0.00298 0.00006 -0.00188 0.00234 0.00046 -0.00252 D33 -0.00058 0.00001 -0.00086 0.00160 0.00073 0.00015 D34 3.14108 0.00002 -0.00036 0.00094 0.00058 -3.14153 D35 3.14120 0.00001 -0.00037 0.00088 0.00051 -3.14147 D36 -0.00033 0.00002 0.00013 0.00023 0.00036 0.00003 D37 0.00100 -0.00001 0.00192 -0.00229 -0.00038 0.00062 D38 -3.14000 0.00000 0.00110 -0.00087 0.00022 -3.13978 D39 -3.14065 -0.00002 0.00142 -0.00164 -0.00023 -3.14088 D40 0.00153 -0.00001 0.00060 -0.00022 0.00037 0.00190 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.092698 0.001800 NO RMS Displacement 0.013506 0.001200 NO Predicted change in Energy=-1.060927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:46:40 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 0.051548 -0.035083 0.001596 2 47 0 0.007997 -0.143895 2.812657 3 47 0 2.471883 -0.002368 1.445717 4 47 0 2.413001 -0.325076 4.349152 5 47 0 -0.036963 -0.341203 5.642565 6 47 0 -2.442892 -0.132313 4.288354 7 47 0 -2.411160 -0.193480 1.367325 8 7 0 0.101063 0.149640 -2.320408 9 6 0 -1.055337 0.159992 -3.036939 10 6 0 -1.068480 0.274963 -4.436831 11 6 0 0.157146 0.383868 -5.121485 12 6 0 1.353715 0.374083 -4.380349 13 6 0 1.284777 0.255754 -2.981997 14 1 0 0.178381 0.473990 -6.204119 15 1 0 -1.974966 0.071808 -2.466680 16 1 0 -2.014102 0.280712 -4.969552 17 1 0 2.320272 0.455679 -4.867516 18 1 0 2.180644 0.245304 -2.368851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813504 0.000000 3 Ag 2.818612 2.821221 0.000000 4 Ag 4.955986 2.859665 2.921907 0.000000 5 Ag 5.649963 2.837134 4.901290 2.770469 0.000000 6 Ag 4.960644 2.860887 5.679127 4.860098 2.768758 7 Ag 2.820504 2.818469 4.887410 5.672842 4.892475 8 N 2.329866 5.142294 4.452819 7.074846 7.979281 9 C 3.239744 5.953218 5.706299 8.174289 8.753404 10 C 4.588052 7.340935 6.871350 9.469649 10.150759 11 C 5.141267 7.953074 6.973903 9.761375 10.790189 12 C 4.589607 7.336116 5.944330 8.821287 10.144182 13 C 3.241491 5.947092 4.591350 7.440161 8.745652 14 H 6.227852 9.039528 8.000441 10.816819 11.876651 15 H 3.195398 5.643586 5.923412 8.115869 8.347831 16 H 5.392489 8.051829 7.833254 10.334624 10.812626 17 H 5.394090 8.043082 6.331643 9.250143 10.800620 18 H 3.198543 5.632042 3.833679 6.746176 8.333340 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.921842 0.000000 8 N 7.087098 4.475307 0.000000 9 C 7.461279 4.621769 1.360435 0.000000 10 C 8.842157 5.975823 2.421318 1.404667 0.000000 11 C 9.776079 7.002441 2.811412 2.421893 1.408109 12 C 9.477188 6.894358 2.421336 2.766607 2.424880 13 C 8.179494 5.725239 1.360198 2.342717 2.766718 14 H 10.831928 8.029820 3.897998 3.413456 2.171999 15 H 6.774297 3.867846 2.082630 1.085675 2.178184 16 H 9.277029 6.366987 3.392501 2.160739 1.085368 17 H 10.337477 7.853732 3.392095 3.851386 3.420788 18 H 8.114066 5.936009 2.082343 3.305327 3.851522 11 12 13 14 15 11 C 0.000000 12 C 1.407535 0.000000 13 C 2.421853 1.405042 0.000000 14 H 1.086586 2.171987 3.413768 0.000000 15 H 3.419251 3.851443 3.305346 4.332102 0.000000 16 H 2.179000 3.420243 3.851441 2.523587 2.511880 17 H 2.179167 1.085460 2.160417 2.524785 4.935630 18 H 3.419172 2.178651 1.085649 4.332509 4.160380 16 17 18 16 H 0.000000 17 H 4.339104 0.000000 18 H 4.935665 2.511390 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 -2.098939 -0.010392 -0.043265 2 47 0 0.713890 0.000394 0.017413 3 47 0 -0.706290 2.437530 0.069800 4 47 0 2.211904 2.434453 -0.077429 5 47 0 3.550884 0.010002 -0.009105 6 47 0 2.233138 -2.421407 0.124369 7 47 0 -0.678974 -2.446401 -0.112566 8 7 0 -4.428375 -0.005620 0.001245 9 6 0 -5.121825 -1.175675 -0.028437 10 6 0 -6.525587 -1.215779 0.002112 11 6 0 -7.239033 -0.003491 0.066322 12 6 0 -6.521836 1.207203 0.097944 13 6 0 -5.117828 1.165207 0.064171 14 1 0 -8.325338 -0.003112 0.091069 15 1 0 -4.529684 -2.084210 -0.079672 16 1 0 -7.039376 -2.171540 -0.021670 17 1 0 -7.031557 2.164258 0.147477 18 1 0 -4.522533 2.072774 0.088234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924249 0.0872851 0.0601141 Leave Link 202 at Wed Jul 16 11:46:51 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 1826.2746165118 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 11:47:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:47:18 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:47:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 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= 10069.2141839663 Leave Link 401 at Wed Jul 16 11:47:49 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86581019686 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86581019686 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.040 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.05D-04 MaxDP=1.42D-02 OVMax= 5.38D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86587626836 Delta-E= -0.000066071499 Rises=F Damp=T DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86587626836 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.335D+01 0.435D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D+01 0.432D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=1.12D-02 DE=-6.61D-05 OVMax= 2.05D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86609817505 Delta-E= -0.000221906697 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86609817505 IErMin= 3 ErrMin= 7.51D-05 ErrMax= 7.51D-05 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 2.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D+01 0.184D+01 0.581D+00 Coeff: -0.142D+01 0.184D+01 0.581D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=2.73D-04 DE=-2.22D-04 OVMax= 4.18D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86609855447 Delta-E= -0.000000379416 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86609855447 IErMin= 4 ErrMin= 6.04D-05 ErrMax= 6.04D-05 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D+00 0.261D+00 0.387D+00 0.556D+00 Coeff: -0.204D+00 0.261D+00 0.387D+00 0.556D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=1.57D-04 DE=-3.79D-07 OVMax= 2.65D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86609872238 Delta-E= -0.000000167911 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86609872238 IErMin= 5 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.249D-01 0.176D+00 0.340D+00 0.491D+00 Coeff: 0.179D-01-0.249D-01 0.176D+00 0.340D+00 0.491D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=4.02D-05 DE=-1.68D-07 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86609875068 Delta-E= -0.000000028298 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86609875068 IErMin= 6 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 7.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01-0.569D-01 0.271D-01 0.806D-01 0.256D+00 0.650D+00 Coeff: 0.435D-01-0.569D-01 0.271D-01 0.806D-01 0.256D+00 0.650D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=1.38D-05 DE=-2.83D-08 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86609875417 Delta-E= -0.000000003493 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86609875417 IErMin= 7 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.327D-01-0.174D-01-0.139D-01 0.699D-01 0.426D+00 Coeff-Com: 0.543D+00 Coeff: 0.252D-01-0.327D-01-0.174D-01-0.139D-01 0.699D-01 0.426D+00 Coeff: 0.543D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=8.25D-06 DE=-3.49D-09 OVMax= 5.93D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86609875570 Delta-E= -0.000000001525 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86609875570 IErMin= 8 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.540D-03-0.859D-02-0.170D-01-0.232D-01 0.887D-02 Coeff-Com: 0.155D+00 0.884D+00 Coeff: -0.348D-03 0.540D-03-0.859D-02-0.170D-01-0.232D-01 0.887D-02 Coeff: 0.155D+00 0.884D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=5.75D-06 DE=-1.52D-09 OVMax= 4.68D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86609875596 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86609875596 IErMin= 9 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.818D-02-0.105D-02-0.686D-02-0.309D-01-0.929D-01 Coeff-Com: -0.393D-01 0.549D+00 0.620D+00 Coeff: -0.627D-02 0.818D-02-0.105D-02-0.686D-02-0.309D-01-0.929D-01 Coeff: -0.393D-01 0.549D+00 0.620D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.97D-06 DE=-2.59D-10 OVMax= 2.76D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86609875604 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86609875604 IErMin=10 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 7.68D-12 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.331D-02 0.732D-03-0.677D-03-0.100D-01-0.398D-01 Coeff-Com: -0.376D-01 0.117D+00 0.261D+00 0.709D+00 Coeff: -0.255D-02 0.331D-02 0.732D-03-0.677D-03-0.100D-01-0.398D-01 Coeff: -0.376D-01 0.117D+00 0.261D+00 0.709D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=1.89D-06 DE=-8.32D-11 OVMax= 1.43D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86609875606 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86609875606 IErMin=11 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 7.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.167D-02 0.764D-03 0.226D-02 0.707D-02 0.176D-01 Coeff-Com: -0.162D-02-0.154D+00-0.985D-01 0.225D+00 0.100D+01 Coeff: 0.127D-02-0.167D-02 0.764D-03 0.226D-02 0.707D-02 0.176D-01 Coeff: -0.162D-02-0.154D+00-0.985D-01 0.225D+00 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=2.62D-06 DE=-2.41D-11 OVMax= 1.66D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86609875609 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86609875609 IErMin=12 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.239D-02 0.263D-03 0.178D-02 0.851D-02 0.274D-01 Coeff-Com: 0.130D-01-0.150D+00-0.162D+00-0.150D+00 0.725D+00 0.688D+00 Coeff: 0.183D-02-0.239D-02 0.263D-03 0.178D-02 0.851D-02 0.274D-01 Coeff: 0.130D-01-0.150D+00-0.162D+00-0.150D+00 0.725D+00 0.688D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=1.22D-06 DE=-2.50D-11 OVMax= 1.02D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86609875610 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86609875610 IErMin=13 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.905D-03-0.741D-04 0.358D-03 0.284D-02 0.109D-01 Coeff-Com: 0.798D-02-0.414D-01-0.644D-01-0.171D+00 0.147D+00 0.413D+00 Coeff-Com: 0.695D+00 Coeff: 0.695D-03-0.905D-03-0.741D-04 0.358D-03 0.284D-02 0.109D-01 Coeff: 0.798D-02-0.414D-01-0.644D-01-0.171D+00 0.147D+00 0.413D+00 Coeff: 0.695D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=7.31D-07 DE=-1.09D-11 OVMax= 4.68D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86609875608 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 9.54D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86609875610 IErMin=14 ErrMin= 9.54D-09 ErrMax= 9.54D-09 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 3.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.163D-03-0.107D-03-0.290D-03-0.796D-03-0.158D-02 Coeff-Com: 0.637D-03 0.181D-01 0.981D-02-0.538D-01-0.111D+00 0.243D-01 Coeff-Com: 0.386D+00 0.728D+00 Coeff: -0.124D-03 0.163D-03-0.107D-03-0.290D-03-0.796D-03-0.158D-02 Coeff: 0.637D-03 0.181D-01 0.981D-02-0.538D-01-0.111D+00 0.243D-01 Coeff: 0.386D+00 0.728D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=2.35D-07 DE= 1.46D-11 OVMax= 1.83D-06 SCF Done: E(UB+HF-LYP) = -1268.86609876 A.U. after 14 cycles Convg = 0.6660D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245686817201D+02 PE=-6.422174428198D+03 EE= 2.702465031210D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:51:35 2008, MaxMem= 1009254400 cpu: 857.0 (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= 4346 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:51:56 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:52:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:53:20 2008, MaxMem= 1009254400 cpu: 248.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.27813145D+00-5.00540889D-03 2.64553074D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000109960 0.000531196 0.000078371 2 47 0.000052685 -0.000316887 -0.000086615 3 47 0.000046461 -0.000001472 -0.000006505 4 47 -0.000055425 -0.000065841 0.000069292 5 47 0.000139353 0.000128091 0.000185308 6 47 -0.000114385 0.000002285 0.000029339 7 47 0.000109333 -0.000033166 -0.000202308 8 7 -0.000116280 -0.000155098 -0.000111787 9 6 -0.000061945 -0.000287718 0.000136862 10 6 0.000391067 0.000285777 -0.000295180 11 6 -0.000302824 -0.000038385 0.000108178 12 6 0.000052795 -0.000046667 0.000055533 13 6 0.000000021 0.000035269 0.000002160 14 1 0.000034876 0.000014005 -0.000002616 15 1 0.000010502 0.000096416 -0.000010311 16 1 -0.000091739 -0.000124208 0.000059711 17 1 -0.000003989 0.000024183 0.000007162 18 1 0.000019454 -0.000047780 -0.000016594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531196 RMS 0.000148877 Leave Link 716 at Wed Jul 16 11:53:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302634 RMS 0.000069758 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 6 7 8 9 10 11 12 13 Trust test= 1.40D+00 RLast= 1.32D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00075 0.00238 0.00836 0.01235 0.01782 Eigenvalues --- 0.01944 0.02008 0.02138 0.02207 0.02228 Eigenvalues --- 0.02390 0.02454 0.03175 0.03326 0.05378 Eigenvalues --- 0.06389 0.07109 0.07746 0.08272 0.08448 Eigenvalues --- 0.09005 0.09658 0.09851 0.10644 0.11962 Eigenvalues --- 0.12843 0.15323 0.15978 0.16000 0.16008 Eigenvalues --- 0.16025 0.16749 0.21546 0.22022 0.23387 Eigenvalues --- 0.24291 0.24999 0.30912 0.35013 0.35173 Eigenvalues --- 0.35348 0.35822 0.36365 0.42698 0.43480 Eigenvalues --- 0.46763 0.50107 0.521111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.48839415D-06. Quartic linear search produced a step of 0.44104. Iteration 1 RMS(Cart)= 0.00793114 RMS(Int)= 0.00016290 Iteration 2 RMS(Cart)= 0.00006398 RMS(Int)= 0.00014143 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31675 0.00004 -0.00081 0.00035 -0.00058 5.31617 R2 5.32641 0.00008 -0.00027 0.00132 0.00117 5.32758 R3 5.32998 -0.00015 0.00102 -0.00206 -0.00095 5.32903 R4 4.40281 0.00005 0.00222 0.00052 0.00274 4.40555 R5 5.33134 -0.00002 0.00090 -0.00064 0.00010 5.33143 R6 5.40398 -0.00002 0.00199 0.00018 0.00187 5.40586 R7 5.36141 0.00012 -0.00241 0.00199 -0.00055 5.36086 R8 5.40629 0.00002 0.00131 -0.00005 0.00116 5.40745 R9 5.32613 0.00003 0.00151 0.00039 0.00187 5.32800 R10 5.52160 0.00008 0.00210 0.00136 0.00368 5.52529 R11 5.23543 -0.00004 0.00233 -0.00044 0.00210 5.23753 R12 5.23219 0.00012 0.00203 0.00125 0.00343 5.23562 R13 5.52148 0.00008 -0.00184 0.00168 -0.00009 5.52139 R14 2.57085 -0.00003 0.00008 -0.00012 -0.00004 2.57081 R15 2.57040 0.00000 -0.00017 0.00004 -0.00013 2.57027 R16 2.65444 0.00012 0.00004 0.00017 0.00021 2.65465 R17 2.05163 -0.00002 -0.00003 -0.00003 -0.00006 2.05157 R18 2.66094 -0.00025 -0.00002 -0.00034 -0.00036 2.66058 R19 2.05105 0.00005 0.00010 0.00000 0.00010 2.05115 R20 2.65986 0.00005 -0.00006 0.00013 0.00007 2.65992 R21 2.05335 0.00000 0.00000 0.00000 0.00001 2.05336 R22 2.65514 -0.00004 0.00011 -0.00009 0.00002 2.65516 R23 2.05122 -0.00001 0.00000 -0.00001 -0.00001 2.05121 R24 2.05158 0.00001 0.00001 0.00000 0.00002 2.05160 A1 2.09709 0.00000 0.00086 -0.00006 0.00054 2.09763 A2 2.08455 0.00010 -0.00057 0.00028 -0.00026 2.08430 A3 2.10086 -0.00009 -0.00056 -0.00016 -0.00069 2.10017 A4 2.12500 0.00004 -0.00076 0.00053 -0.00037 2.12463 A5 2.12760 -0.00003 -0.00049 -0.00034 -0.00076 2.12684 A6 2.09511 0.00000 0.00023 -0.00017 -0.00028 2.09483 A7 3.07681 -0.00009 -0.00737 -0.00102 -0.00927 3.06754 A8 2.09673 -0.00002 0.00032 -0.00021 -0.00003 2.09670 A9 2.03040 -0.00001 0.00121 -0.00020 0.00107 2.03146 A10 3.05524 0.00008 -0.00066 -0.00227 -0.00308 3.05215 A11 2.09056 0.00003 0.00035 0.00045 0.00084 2.09140 A12 2.08349 0.00000 -0.00093 -0.00017 -0.00147 2.08202 A13 2.07415 0.00001 -0.00166 -0.00003 -0.00224 2.07192 A14 2.14082 -0.00004 0.00097 -0.00047 0.00030 2.14112 A15 2.06912 0.00001 0.00001 0.00027 0.00020 2.06932 A16 2.08563 0.00001 -0.00004 -0.00012 -0.00021 2.08542 A17 2.10302 0.00005 -0.00007 0.00029 0.00021 2.10324 A18 2.10532 -0.00005 -0.00001 -0.00029 -0.00030 2.10502 A19 2.07483 0.00000 0.00008 0.00000 0.00008 2.07491 A20 2.13350 -0.00004 -0.00014 -0.00005 -0.00018 2.13332 A21 2.02946 0.00003 0.00000 0.00009 0.00008 2.02954 A22 2.12022 0.00001 0.00014 -0.00004 0.00010 2.12032 A23 2.07459 0.00004 0.00007 0.00008 0.00014 2.07474 A24 2.09178 -0.00013 -0.00002 -0.00055 -0.00057 2.09122 A25 2.11680 0.00009 -0.00005 0.00047 0.00043 2.11723 A26 2.07532 0.00000 0.00002 -0.00003 -0.00001 2.07530 A27 2.10352 0.00004 -0.00009 0.00021 0.00012 2.10364 A28 2.10435 -0.00004 0.00007 -0.00018 -0.00011 2.10424 A29 2.07478 0.00001 -0.00005 0.00001 -0.00004 2.07474 A30 2.11782 0.00000 0.00010 -0.00002 0.00009 2.11791 A31 2.09058 -0.00001 -0.00005 0.00001 -0.00005 2.09054 A32 2.13335 -0.00001 0.00002 -0.00001 0.00001 2.13336 A33 2.02937 0.00003 0.00008 0.00007 0.00015 2.02952 A34 2.12047 -0.00002 -0.00010 -0.00006 -0.00016 2.12031 A35 3.14199 0.00002 -0.00006 0.00023 -0.00001 3.14198 A36 3.11067 0.00018 0.00348 0.00247 0.00582 3.11649 A37 3.13637 0.00007 0.00031 0.00000 0.00029 3.13666 A38 3.22431 -0.00030 -0.00061 -0.00144 -0.00194 3.22237 D1 3.07717 0.00002 -0.00951 -0.00471 -0.01433 3.06284 D2 -0.09641 0.00009 -0.00910 -0.00523 -0.01447 -0.11087 D3 -0.06565 -0.00012 -0.00686 -0.00381 -0.01050 -0.07615 D4 3.04396 -0.00005 -0.00645 -0.00433 -0.01064 3.03332 D5 0.07544 -0.00007 0.02617 0.00076 0.02681 0.10225 D6 -3.10566 0.00008 0.01375 0.00260 0.01629 -3.08937 D7 0.07517 0.00009 -0.01410 0.00326 -0.01083 0.06434 D8 -3.02654 -0.00006 -0.00156 0.00139 -0.00022 -3.02676 D9 -3.12130 -0.00006 0.00443 -0.00280 0.00156 -3.11974 D10 0.01441 -0.00009 0.00461 -0.00382 0.00074 0.01515 D11 -0.01930 0.00009 -0.00801 -0.00095 -0.00895 -0.02825 D12 3.11641 0.00007 -0.00783 -0.00197 -0.00977 3.10664 D13 -0.13056 -0.00004 -0.03102 -0.00648 -0.03728 -0.16784 D14 0.02971 0.00013 0.02443 0.00831 0.03270 0.06240 D15 0.12058 -0.00010 -0.01232 -0.00427 -0.01673 0.10385 D16 -0.17391 -0.00001 0.00669 -0.00173 0.00503 -0.16888 D17 3.13713 -0.00006 -0.00002 -0.00147 -0.00149 3.13565 D18 -0.00684 0.00001 0.00019 0.00028 0.00048 -0.00636 D19 0.00132 -0.00003 -0.00021 -0.00047 -0.00068 0.00065 D20 3.14053 0.00003 0.00001 0.00129 0.00129 -3.14136 D21 -3.13715 0.00004 -0.00008 0.00125 0.00116 -3.13599 D22 0.00331 0.00005 -0.00033 0.00171 0.00137 0.00468 D23 -0.00135 0.00002 0.00010 0.00025 0.00036 -0.00100 D24 3.13911 0.00002 -0.00015 0.00071 0.00056 3.13967 D25 -0.00057 0.00003 0.00037 0.00007 0.00044 -0.00013 D26 -3.13982 -0.00002 -0.00015 -0.00069 -0.00084 -3.14066 D27 -3.13965 -0.00004 0.00014 -0.00177 -0.00163 -3.14128 D28 0.00428 -0.00009 -0.00038 -0.00253 -0.00291 0.00137 D29 -0.00018 -0.00001 -0.00042 0.00054 0.00012 -0.00006 D30 3.14145 -0.00001 -0.00032 0.00021 -0.00012 3.14133 D31 3.13904 0.00004 0.00011 0.00131 0.00142 3.14045 D32 -0.00252 0.00004 0.00020 0.00097 0.00118 -0.00134 D33 0.00015 -0.00001 0.00032 -0.00074 -0.00042 -0.00027 D34 -3.14153 0.00001 0.00026 -0.00012 0.00013 -3.14140 D35 -3.14147 -0.00001 0.00023 -0.00041 -0.00018 3.14153 D36 0.00003 0.00001 0.00016 0.00021 0.00037 0.00040 D37 0.00062 0.00000 -0.00017 0.00036 0.00019 0.00081 D38 -3.13978 0.00000 0.00010 -0.00012 -0.00003 -3.13981 D39 -3.14088 -0.00001 -0.00010 -0.00025 -0.00036 -3.14123 D40 0.00190 -0.00002 0.00016 -0.00073 -0.00057 0.00133 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.056464 0.001800 NO RMS Displacement 0.007931 0.001200 NO Predicted change in Energy=-4.234909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:53:42 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 0.051404 -0.036962 0.002573 2 47 0 0.008447 -0.148276 2.813239 3 47 0 2.471939 0.009050 1.447210 4 47 0 2.413849 -0.354956 4.347737 5 47 0 -0.035914 -0.331631 5.643802 6 47 0 -2.443267 -0.121782 4.288561 7 47 0 -2.411924 -0.182548 1.367568 8 7 0 0.100753 0.147629 -2.320902 9 6 0 -1.055352 0.153511 -3.037919 10 6 0 -1.068153 0.269965 -4.437803 11 6 0 0.157151 0.384617 -5.121701 12 6 0 1.353451 0.378778 -4.380022 13 6 0 1.284295 0.259019 -2.981792 14 1 0 0.178627 0.475899 -6.204238 15 1 0 -1.974933 0.062448 -2.468090 16 1 0 -2.013773 0.271179 -4.970660 17 1 0 2.319920 0.464972 -4.866563 18 1 0 2.180007 0.251464 -2.368362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813197 0.000000 3 Ag 2.819234 2.821273 0.000000 4 Ag 4.956078 2.860657 2.923855 0.000000 5 Ag 5.649595 2.836842 4.900691 2.771582 0.000000 6 Ag 4.959866 2.861499 5.678877 4.863070 2.770572 7 Ag 2.819999 2.819457 4.888269 5.674436 4.894265 8 N 2.331319 5.143490 4.454256 7.076281 7.980281 9 C 3.241262 5.954728 5.707804 8.175684 8.754821 10 C 4.589614 7.342452 6.872678 9.471038 10.152152 11 C 5.142674 7.954204 6.974947 9.762679 10.791031 12 C 4.590785 7.336881 5.945111 8.822504 10.144558 13 C 3.242539 5.947778 4.592281 7.441428 8.746011 14 H 6.229263 9.040655 8.001368 10.818073 11.877466 15 H 3.196890 5.645409 5.925125 8.117335 8.349724 16 H 5.393789 8.053223 7.834499 10.335782 10.813978 17 H 5.395053 8.043528 6.332038 9.251185 10.800570 18 H 3.199293 5.632447 3.834394 6.747474 8.333371 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.921793 0.000000 8 N 7.087286 4.475196 0.000000 9 C 7.461863 4.621854 1.360414 0.000000 10 C 8.842728 5.976021 2.421276 1.404778 0.000000 11 C 9.776075 7.002317 2.811373 2.421925 1.407917 12 C 9.476812 6.894050 2.421292 2.766644 2.424736 13 C 8.179105 5.724854 1.360131 2.342697 2.766604 14 H 10.831915 8.029742 3.897964 3.413534 2.171903 15 H 6.775368 3.868237 2.082641 1.085645 2.178321 16 H 9.277503 6.366909 3.392300 2.160533 1.085420 17 H 10.336756 7.853281 3.392020 3.851417 3.420658 18 H 8.113483 5.935602 2.082386 3.305367 3.851425 11 12 13 14 15 11 C 0.000000 12 C 1.407572 0.000000 13 C 2.421867 1.405052 0.000000 14 H 1.086591 2.171960 3.413751 0.000000 15 H 3.419243 3.851453 3.305314 4.332155 0.000000 16 H 2.179126 3.420326 3.851362 2.523934 2.511560 17 H 2.179248 1.085456 2.160393 2.524803 4.935632 18 H 3.419146 2.178573 1.085659 4.332417 4.160433 16 17 18 16 H 0.000000 17 H 4.339272 0.000000 18 H 4.935599 2.511209 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 -2.098171 -0.009796 -0.046562 2 47 0 0.714386 0.000430 0.012583 3 47 0 -0.705054 2.437410 0.089405 4 47 0 2.212772 2.434751 -0.098248 5 47 0 3.551189 0.009786 0.001024 6 47 0 2.231543 -2.423116 0.125878 7 47 0 -0.680478 -2.446657 -0.111728 8 7 0 -4.429078 -0.004617 -0.003039 9 6 0 -5.123120 -1.174031 -0.041809 10 6 0 -6.526994 -1.213448 -0.010402 11 6 0 -7.239653 -0.001495 0.063871 12 6 0 -6.521761 1.208572 0.104222 13 6 0 -5.117787 1.166022 0.069330 14 1 0 -8.325943 -0.000609 0.089416 15 1 0 -4.531517 -2.082517 -0.099133 16 1 0 -7.040949 -2.168936 -0.042457 17 1 0 -7.030838 2.165516 0.161780 18 1 0 -4.522092 2.073143 0.099886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1922899 0.0872696 0.0601050 Leave Link 202 at Wed Jul 16 11:53:53 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 1825.9815310152 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 11:54:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 11:54:20 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:54:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 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= 10069.5839409659 Leave Link 401 at Wed Jul 16 11:54:51 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86596854870 DIIS: error= 9.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86596854870 IErMin= 1 ErrMin= 9.88D-04 ErrMax= 9.88D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=6.93D-03 OVMax= 3.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86610276173 Delta-E= -0.000134213030 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86610276173 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.942D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=3.12D-04 DE=-1.34D-04 OVMax= 1.17D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86610477025 Delta-E= -0.000002008516 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86610477025 IErMin= 3 ErrMin= 4.02D-05 ErrMax= 4.02D-05 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-01 0.411D+00 0.628D+00 Coeff: -0.388D-01 0.411D+00 0.628D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=1.59D-04 DE=-2.01D-06 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86610485872 Delta-E= -0.000000088467 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86610485872 IErMin= 4 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-02 0.646D-01 0.424D+00 0.519D+00 Coeff: -0.762D-02 0.646D-01 0.424D+00 0.519D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.02D-04 DE=-8.85D-08 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86610493810 Delta-E= -0.000000079383 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86610493810 IErMin= 5 ErrMin= 9.68D-06 ErrMax= 9.68D-06 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-03-0.167D-03 0.193D+00 0.313D+00 0.495D+00 Coeff: -0.992D-03-0.167D-03 0.193D+00 0.313D+00 0.495D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=2.63D-05 DE=-7.94D-08 OVMax= 7.47D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86610494724 Delta-E= -0.000000009139 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86610494724 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-03-0.127D-01 0.196D-01 0.622D-01 0.264D+00 0.667D+00 Coeff: 0.893D-03-0.127D-01 0.196D-01 0.622D-01 0.264D+00 0.667D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=8.42D-06 DE=-9.14D-09 OVMax= 5.97D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86610494853 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 8.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86610494853 IErMin= 7 ErrMin= 8.96D-07 ErrMax= 8.96D-07 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.816D-02-0.150D-01-0.436D-02 0.994D-01 0.426D+00 Coeff-Com: 0.502D+00 Coeff: 0.708D-03-0.816D-02-0.150D-01-0.436D-02 0.994D-01 0.426D+00 Coeff: 0.502D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.65D-06 DE=-1.29D-09 OVMax= 2.57D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86610494899 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86610494899 IErMin= 8 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-04-0.366D-03-0.801D-02-0.126D-01-0.134D-01 0.189D-01 Coeff-Com: 0.167D+00 0.848D+00 Coeff: 0.769D-04-0.366D-03-0.801D-02-0.126D-01-0.134D-01 0.189D-01 Coeff: 0.167D+00 0.848D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=3.91D-06 DE=-4.64D-10 OVMax= 2.23D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86610494905 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86610494905 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.189D-02-0.101D-02-0.639D-02-0.343D-01-0.953D-01 Coeff-Com: -0.295D-01 0.528D+00 0.637D+00 Coeff: -0.133D-03 0.189D-02-0.101D-02-0.639D-02-0.343D-01-0.953D-01 Coeff: -0.295D-01 0.528D+00 0.637D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=1.94D-06 DE=-5.59D-11 OVMax= 1.25D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86610494909 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86610494909 IErMin=10 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-04 0.993D-03 0.230D-03-0.204D-02-0.159D-01-0.497D-01 Coeff-Com: -0.344D-01 0.184D+00 0.341D+00 0.575D+00 Coeff: -0.751D-04 0.993D-03 0.230D-03-0.204D-02-0.159D-01-0.497D-01 Coeff: -0.344D-01 0.184D+00 0.341D+00 0.575D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=1.12D-06 DE=-3.82D-11 OVMax= 5.24D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86610494907 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.86610494909 IErMin=11 ErrMin= 5.80D-08 ErrMax= 5.80D-08 EMaxC= 1.00D-01 BMatC= 8.76D-13 BMatP= 3.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-05-0.108D-04 0.423D-03 0.661D-03 0.136D-02 0.838D-03 Coeff-Com: -0.964D-02-0.537D-01-0.401D-02 0.329D+00 0.736D+00 Coeff: -0.224D-05-0.108D-04 0.423D-03 0.661D-03 0.136D-02 0.838D-03 Coeff: -0.964D-02-0.537D-01-0.401D-02 0.329D+00 0.736D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.61D-07 DE= 1.18D-11 OVMax= 5.05D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86610494909 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1268.86610494909 IErMin=12 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 8.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.429D-03 0.166D-03 0.127D-02 0.770D-02 0.220D-01 Coeff-Com: 0.784D-02-0.113D+00-0.144D+00-0.192D-01 0.456D+00 0.783D+00 Coeff: 0.303D-04-0.429D-03 0.166D-03 0.127D-02 0.770D-02 0.220D-01 Coeff: 0.784D-02-0.113D+00-0.144D+00-0.192D-01 0.456D+00 0.783D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=7.50D-07 DE=-1.05D-11 OVMax= 4.80D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86610494909 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1268.86610494909 IErMin=13 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 8.31D-14 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.192D-03-0.958D-04 0.316D-03 0.305D-02 0.100D-01 Coeff-Com: 0.682D-02-0.322D-01-0.621D-01-0.133D+00-0.952D-01 0.357D+00 Coeff-Com: 0.946D+00 Coeff: 0.149D-04-0.192D-03-0.958D-04 0.316D-03 0.305D-02 0.100D-01 Coeff: 0.682D-02-0.322D-01-0.621D-01-0.133D+00-0.952D-01 0.357D+00 Coeff: 0.946D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=4.76D-07 DE= 0.00D+00 OVMax= 3.47D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86610494909 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.55D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86610494909 IErMin=14 ErrMin= 6.55D-09 ErrMax= 6.55D-09 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 8.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.262D-04-0.890D-04-0.209D-03-0.671D-03-0.126D-02 Coeff-Com: 0.975D-03 0.157D-01 0.955D-02-0.535D-01-0.178D+00-0.162D-01 Coeff-Com: 0.418D+00 0.806D+00 Coeff: -0.119D-05 0.262D-04-0.890D-04-0.209D-03-0.671D-03-0.126D-02 Coeff: 0.975D-03 0.157D-01 0.955D-02-0.535D-01-0.178D+00-0.162D-01 Coeff: 0.418D+00 0.806D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=1.78D-07 DE=-7.73D-12 OVMax= 1.33D-06 SCF Done: E(UB+HF-LYP) = -1268.86610495 A.U. after 14 cycles Convg = 0.4739D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245688457858D+02 PE=-6.421591661914D+03 EE= 2.702175180164D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 11:58:37 2008, MaxMem= 1009254400 cpu: 855.9 (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= 4346 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:58:58 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:59:09 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 12:00:22 2008, MaxMem= 1009254400 cpu: 249.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.27534635D+00-3.91109867D-03 2.60275253D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000061559 0.000552441 -0.000024598 2 47 0.000032501 -0.000273500 -0.000058948 3 47 -0.000000130 -0.000029919 0.000033945 4 47 -0.000158856 -0.000037163 0.000024206 5 47 0.000103096 0.000092593 0.000096905 6 47 0.000022632 0.000011685 0.000059135 7 47 0.000124962 -0.000056671 -0.000157841 8 7 -0.000164490 -0.000203847 0.000030133 9 6 0.000028950 -0.000093265 0.000076717 10 6 0.000171469 0.000137373 -0.000153917 11 6 -0.000165243 -0.000060691 0.000038587 12 6 0.000032913 0.000014207 0.000074220 13 6 0.000054468 -0.000001803 -0.000053081 14 1 0.000025317 0.000013227 -0.000000155 15 1 -0.000001883 0.000012881 -0.000011437 16 1 -0.000042290 -0.000055532 0.000033200 17 1 -0.000005270 0.000012581 -0.000003589 18 1 0.000003414 -0.000034597 -0.000003482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552441 RMS 0.000114271 Leave Link 716 at Wed Jul 16 12:00:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296198 RMS 0.000057350 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 6 7 8 9 10 11 12 13 14 Trust test= 1.46D+00 RLast= 7.00D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00074 0.00248 0.00721 0.01231 0.01793 Eigenvalues --- 0.01943 0.02008 0.02028 0.02140 0.02233 Eigenvalues --- 0.02389 0.02427 0.03133 0.03366 0.04742 Eigenvalues --- 0.06406 0.07020 0.07706 0.08342 0.08509 Eigenvalues --- 0.08908 0.09548 0.09878 0.10607 0.11967 Eigenvalues --- 0.12850 0.14632 0.15926 0.16000 0.16008 Eigenvalues --- 0.16029 0.16130 0.21613 0.22022 0.23421 Eigenvalues --- 0.24167 0.24891 0.30906 0.35012 0.35173 Eigenvalues --- 0.35347 0.35696 0.36354 0.42671 0.43510 Eigenvalues --- 0.46474 0.49774 0.522191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.78981240D-06. Quartic linear search produced a step of 1.05238. Iteration 1 RMS(Cart)= 0.01077512 RMS(Int)= 0.00015878 Iteration 2 RMS(Cart)= 0.00009046 RMS(Int)= 0.00010208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31617 0.00004 -0.00061 0.00061 -0.00009 5.31608 R2 5.32758 0.00004 0.00124 0.00061 0.00197 5.32955 R3 5.32903 -0.00012 -0.00100 -0.00194 -0.00286 5.32616 R4 4.40555 -0.00005 0.00289 -0.00048 0.00241 4.40796 R5 5.33143 -0.00005 0.00010 -0.00051 -0.00054 5.33089 R6 5.40586 -0.00007 0.00197 -0.00084 0.00086 5.40672 R7 5.36086 0.00010 -0.00058 0.00123 0.00055 5.36140 R8 5.40745 -0.00003 0.00122 -0.00062 0.00052 5.40797 R9 5.32800 -0.00002 0.00196 -0.00039 0.00152 5.32952 R10 5.52529 0.00003 0.00387 0.00038 0.00444 5.52972 R11 5.23753 -0.00009 0.00221 -0.00104 0.00136 5.23889 R12 5.23562 0.00002 0.00361 0.00033 0.00405 5.23967 R13 5.52139 0.00009 -0.00010 0.00181 0.00180 5.52318 R14 2.57081 -0.00005 -0.00004 -0.00008 -0.00013 2.57068 R15 2.57027 0.00004 -0.00013 0.00011 -0.00003 2.57025 R16 2.65465 0.00006 0.00022 0.00015 0.00037 2.65502 R17 2.05157 -0.00001 -0.00006 -0.00001 -0.00006 2.05151 R18 2.66058 -0.00012 -0.00038 -0.00018 -0.00056 2.66002 R19 2.05115 0.00002 0.00010 0.00009 0.00019 2.05134 R20 2.65992 0.00004 0.00007 0.00008 0.00016 2.66008 R21 2.05336 0.00000 0.00001 0.00000 0.00001 2.05337 R22 2.65516 -0.00005 0.00002 -0.00008 -0.00006 2.65510 R23 2.05121 0.00000 -0.00001 0.00000 -0.00001 2.05120 R24 2.05160 0.00000 0.00002 0.00000 0.00002 2.05161 A1 2.09763 -0.00002 0.00057 -0.00017 0.00026 2.09788 A2 2.08430 0.00009 -0.00027 0.00054 0.00032 2.08462 A3 2.10017 -0.00007 -0.00073 -0.00017 -0.00088 2.09929 A4 2.12463 0.00004 -0.00039 0.00045 -0.00002 2.12461 A5 2.12684 -0.00001 -0.00080 -0.00017 -0.00091 2.12593 A6 2.09483 -0.00001 -0.00029 -0.00014 -0.00078 2.09405 A7 3.06754 -0.00008 -0.00975 -0.00049 -0.01064 3.05690 A8 2.09670 -0.00002 -0.00003 -0.00031 -0.00035 2.09635 A9 2.03146 -0.00003 0.00112 -0.00024 0.00089 2.03236 A10 3.05215 0.00006 -0.00324 -0.00171 -0.00508 3.04707 A11 2.09140 0.00003 0.00088 0.00044 0.00137 2.09277 A12 2.08202 0.00000 -0.00155 0.00004 -0.00179 2.08023 A13 2.07192 0.00003 -0.00235 0.00030 -0.00258 2.06934 A14 2.14112 -0.00004 0.00032 -0.00052 -0.00041 2.14071 A15 2.06932 0.00002 0.00021 0.00002 0.00016 2.06948 A16 2.08542 0.00000 -0.00022 -0.00014 -0.00040 2.08501 A17 2.10324 0.00005 0.00023 0.00024 0.00047 2.10371 A18 2.10502 -0.00004 -0.00032 -0.00023 -0.00054 2.10448 A19 2.07491 -0.00001 0.00009 -0.00002 0.00006 2.07497 A20 2.13332 0.00000 -0.00019 0.00000 -0.00019 2.13313 A21 2.02954 0.00001 0.00009 0.00007 0.00016 2.02970 A22 2.12032 -0.00001 0.00011 -0.00007 0.00003 2.12035 A23 2.07474 0.00001 0.00015 0.00002 0.00017 2.07490 A24 2.09122 -0.00006 -0.00060 -0.00022 -0.00082 2.09039 A25 2.11723 0.00005 0.00045 0.00021 0.00066 2.11789 A26 2.07530 0.00000 -0.00001 -0.00002 -0.00003 2.07527 A27 2.10364 0.00003 0.00013 0.00013 0.00026 2.10390 A28 2.10424 -0.00003 -0.00011 -0.00011 -0.00023 2.10402 A29 2.07474 0.00001 -0.00004 0.00004 0.00000 2.07474 A30 2.11791 -0.00001 0.00009 -0.00007 0.00002 2.11793 A31 2.09054 0.00000 -0.00005 0.00003 -0.00002 2.09052 A32 2.13336 -0.00001 0.00001 -0.00002 -0.00001 2.13335 A33 2.02952 0.00001 0.00016 -0.00001 0.00014 2.02966 A34 2.12031 0.00000 -0.00017 0.00003 -0.00014 2.12017 A35 3.14198 0.00001 -0.00001 0.00013 -0.00008 3.14190 A36 3.11649 0.00015 0.00612 0.00253 0.00861 3.12510 A37 3.13666 0.00006 0.00031 0.00019 0.00046 3.13713 A38 3.22237 -0.00030 -0.00204 -0.00218 -0.00419 3.21819 D1 3.06284 0.00000 -0.01508 -0.00466 -0.01979 3.04305 D2 -0.11087 0.00007 -0.01523 -0.00451 -0.01981 -0.13068 D3 -0.07615 -0.00010 -0.01105 -0.00580 -0.01677 -0.09292 D4 3.03332 -0.00003 -0.01119 -0.00565 -0.01678 3.01654 D5 0.10225 -0.00008 0.02822 -0.00436 0.02379 0.12605 D6 -3.08937 0.00009 0.01715 0.00014 0.01724 -3.07213 D7 0.06434 0.00010 -0.01140 0.00698 -0.00442 0.05992 D8 -3.02676 -0.00007 -0.00023 0.00242 0.00216 -3.02460 D9 -3.11974 -0.00007 0.00164 -0.00569 -0.00406 -3.12380 D10 0.01515 -0.00009 0.00078 -0.00628 -0.00551 0.00965 D11 -0.02825 0.00010 -0.00942 -0.00119 -0.01060 -0.03884 D12 3.10664 0.00007 -0.01028 -0.00177 -0.01204 3.09460 D13 -0.16784 -0.00002 -0.03924 -0.00082 -0.03991 -0.20776 D14 0.06240 0.00009 0.03441 0.00326 0.03762 0.10002 D15 0.10385 -0.00007 -0.01760 -0.00064 -0.01831 0.08554 D16 -0.16888 -0.00003 0.00530 -0.00459 0.00076 -0.16812 D17 3.13565 -0.00004 -0.00156 -0.00089 -0.00246 3.13319 D18 -0.00636 -0.00002 0.00051 -0.00134 -0.00083 -0.00720 D19 0.00065 -0.00001 -0.00071 -0.00032 -0.00104 -0.00039 D20 -3.14136 0.00000 0.00136 -0.00077 0.00059 -3.14078 D21 -3.13599 0.00004 0.00123 0.00125 0.00247 -3.13352 D22 0.00468 0.00003 0.00144 0.00103 0.00247 0.00715 D23 -0.00100 0.00001 0.00038 0.00068 0.00106 0.00006 D24 3.13967 0.00001 0.00059 0.00046 0.00105 3.14072 D25 -0.00013 0.00001 0.00046 0.00026 0.00072 0.00059 D26 -3.14066 -0.00002 -0.00088 -0.00057 -0.00145 3.14108 D27 -3.14128 -0.00001 -0.00171 0.00073 -0.00098 3.14092 D28 0.00137 -0.00003 -0.00306 -0.00010 -0.00316 -0.00178 D29 -0.00006 -0.00001 0.00013 -0.00053 -0.00040 -0.00046 D30 3.14133 0.00000 -0.00012 0.00007 -0.00005 3.14128 D31 3.14045 0.00002 0.00149 0.00031 0.00181 -3.14092 D32 -0.00134 0.00003 0.00124 0.00092 0.00216 0.00082 D33 -0.00027 0.00001 -0.00044 0.00086 0.00042 0.00015 D34 -3.14140 0.00001 0.00014 0.00038 0.00052 -3.14088 D35 3.14153 0.00000 -0.00019 0.00026 0.00007 -3.14159 D36 0.00040 0.00000 0.00039 -0.00022 0.00016 0.00056 D37 0.00081 -0.00001 0.00020 -0.00096 -0.00076 0.00005 D38 -3.13981 -0.00001 -0.00003 -0.00073 -0.00076 -3.14056 D39 -3.14123 -0.00001 -0.00037 -0.00048 -0.00086 3.14109 D40 0.00133 -0.00001 -0.00060 -0.00025 -0.00085 0.00048 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.072663 0.001800 NO RMS Displacement 0.010777 0.001200 NO Predicted change in Energy=-3.829355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:00:44 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 0.051348 -0.037901 0.003404 2 47 0 0.009110 -0.153623 2.813853 3 47 0 2.472360 0.013193 1.449101 4 47 0 2.413277 -0.393408 4.346315 5 47 0 -0.034336 -0.317070 5.645939 6 47 0 -2.442746 -0.103060 4.288846 7 47 0 -2.411703 -0.170914 1.367055 8 7 0 0.100200 0.145452 -2.321457 9 6 0 -1.055358 0.144171 -3.039252 10 6 0 -1.067734 0.262540 -4.439177 11 6 0 0.157013 0.385907 -5.121944 12 6 0 1.352853 0.387110 -4.379343 13 6 0 1.283485 0.264908 -2.981370 14 1 0 0.178913 0.478815 -6.204341 15 1 0 -1.974817 0.047384 -2.470235 16 1 0 -2.013317 0.256389 -4.972276 17 1 0 2.319073 0.480617 -4.865016 18 1 0 2.178907 0.261863 -2.367463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813147 0.000000 3 Ag 2.820275 2.820988 0.000000 4 Ag 4.956407 2.861111 2.926203 0.000000 5 Ag 5.650086 2.837131 4.899596 2.772302 0.000000 6 Ag 4.958806 2.861776 5.677669 4.865035 2.772714 7 Ag 2.818484 2.820258 4.888220 5.675026 4.897150 8 N 2.332592 5.144818 4.456652 7.078127 7.981944 9 C 3.242793 5.956560 5.710277 8.177226 8.757155 10 C 4.591202 7.344333 6.875047 9.472728 10.154478 11 C 5.143926 7.955491 6.976990 9.764527 10.792502 12 C 4.591625 7.337581 5.946753 8.824444 10.145267 13 C 3.243259 5.948429 4.594111 7.443438 8.746760 14 H 6.230519 9.041937 8.003242 10.819865 11.878890 15 H 3.198673 5.647827 5.927879 8.118807 8.352878 16 H 5.395075 8.054944 7.836742 10.336978 10.816271 17 H 5.395642 8.043830 6.333250 9.253183 10.800694 18 H 3.199590 5.632644 3.835898 6.749749 8.333559 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.922743 0.000000 8 N 7.086920 4.473798 0.000000 9 C 7.462371 4.621092 1.360348 0.000000 10 C 8.843230 5.975489 2.421264 1.404975 0.000000 11 C 9.775521 7.001104 2.811365 2.421959 1.407620 12 C 9.475460 6.892341 2.421246 2.766649 2.424529 13 C 8.177789 5.723037 1.360117 2.342673 2.766485 14 H 10.831373 8.028666 3.897963 3.413678 2.171798 15 H 6.776929 3.868245 2.082654 1.085612 2.178492 16 H 9.278038 6.366193 3.392065 2.160292 1.085522 17 H 10.334833 7.851333 3.391964 3.851415 3.420432 18 H 8.111676 5.933601 2.082473 3.305393 3.851322 11 12 13 14 15 11 C 0.000000 12 C 1.407655 0.000000 13 C 2.421908 1.405017 0.000000 14 H 1.086597 2.171903 3.413704 0.000000 15 H 3.419190 3.851428 3.305315 4.332232 0.000000 16 H 2.179336 3.420491 3.851322 2.524546 2.511050 17 H 2.179332 1.085450 2.160346 2.524694 4.935601 18 H 3.419154 2.178466 1.085667 4.332283 4.160528 16 17 18 16 H 0.000000 17 H 4.339514 0.000000 18 H 4.935568 2.511030 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 2.097691 0.008755 -0.048099 2 47 0 -0.714906 -0.000368 0.006806 3 47 0 0.702535 -2.437299 0.107818 4 47 0 -2.214591 -2.433512 -0.122460 5 47 0 -3.552011 -0.009060 0.015381 6 47 0 -2.228983 2.424970 0.129543 7 47 0 0.683401 2.445783 -0.115437 8 7 0 4.429895 0.003107 -0.005958 9 6 0 5.124911 1.171305 -0.059001 10 6 0 6.528972 1.209754 -0.025973 11 6 0 7.240377 -0.001502 0.064344 12 6 0 6.521341 -1.210419 0.119101 13 6 0 5.117493 -1.167136 0.081551 14 1 0 8.326634 -0.003226 0.091488 15 1 0 4.534255 2.079589 -0.127541 16 1 0 7.043231 2.164664 -0.071175 17 1 0 7.029482 -2.166977 0.189759 18 1 0 4.521107 -2.073420 0.122127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1922190 0.0872370 0.0601011 Leave Link 202 at Wed Jul 16 12:00:55 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 1825.7066727045 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 12:01:06 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= 4346 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:01:22 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:01:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7794 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= 10069.9290044722 Leave Link 401 at Wed Jul 16 12:01:53 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.81644337976 DIIS: error= 2.03D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.81644337976 IErMin= 1 ErrMin= 2.03D-01 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 1.21D+01 BMatP= 1.21D+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 Recover alternate guess density for next cycle. RMSDP=3.17D-02 MaxDP=7.40D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47026999658 Delta-E= -6.653826616822 Rises=F Damp=F DIIS: error= 1.57D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47026999658 IErMin= 2 ErrMin= 1.57D-01 ErrMax= 1.57D-01 EMaxC= 1.00D-01 BMatC= 8.25D+00 BMatP= 1.21D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.397D+00 0.603D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.272 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.11D-01 DE=-6.65D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53628480300 Delta-E= 6.933985193582 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47026999658 IErMin= 3 ErrMin= 1.07D-01 ErrMax= 1.07D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.25D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.88D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13162119846 Delta-E= -7.595336395463 Rises=F Damp=F DIIS: error= 5.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13162119846 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.24D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 8.25D+00 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.619D-01 0.309D+00 0.766D-01 0.553D+00 Coeff-En: 0.000D+00 0.264D+00 0.218D-01 0.714D+00 Coeff: 0.295D-01 0.285D+00 0.479D-01 0.637D+00 Gap= -0.155 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.67D-01 DE=-7.60D+00 OVMax= 9.06D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.77756743335 Delta-E= 0.354053765108 Rises=F Damp=F DIIS: error= 6.66D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13162119846 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 6.66D-02 EMaxC= 1.00D-01 BMatC= 2.80D+00 BMatP= 2.47D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.582D+00 0.418D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.582D+00 0.418D+00 Gap= -0.010 Goal= None Shift= 0.000 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.19D-03 MaxDP=4.07D-01 DE= 3.54D-01 OVMax= 9.18D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44241695754 Delta-E= -0.664849524194 Rises=F Damp=F DIIS: error= 5.73D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44241695754 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.73D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.659D-02 0.232D-01-0.100D-01 0.351D+00 0.291D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.223D+00 0.290D+00 0.487D+00 Coeff: 0.281D-02 0.990D-02-0.428D-02 0.278D+00 0.290D+00 0.424D+00 Gap= -0.081 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.39D-03 MaxDP=3.75D-01 DE=-6.65D-01 OVMax= 9.91D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81340017400 Delta-E= -0.370983216456 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81340017400 IErMin= 7 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.444D-03 0.201D-02-0.791D-02 0.455D-01-0.190D-01 0.233D+00 Coeff-Com: 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.133D+00 Coeff-En: 0.867D+00 Coeff: 0.371D-03 0.168D-02-0.661D-02 0.380D-01-0.159D-01 0.216D+00 Coeff: 0.766D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.62D-02 DE=-3.71D-01 OVMax= 8.03D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85798772324 Delta-E= -0.044587549242 Rises=F Damp=F DIIS: error= 3.84D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85798772324 IErMin= 8 ErrMin= 3.84D-03 ErrMax= 3.84D-03 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: 0.109D-02 0.429D-02-0.722D-02 0.253D-01-0.292D-01 0.108D+00 Coeff-Com: 0.377D+00 0.521D+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: 0.104D-02 0.413D-02-0.694D-02 0.243D-01-0.281D-01 0.104D+00 Coeff: 0.362D+00 0.540D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=1.69D-02 DE=-4.46D-02 OVMax= 2.83D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86342594664 Delta-E= -0.005438223401 Rises=F Damp=F DIIS: error= 3.77D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86342594664 IErMin= 9 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 6.56D-03 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: -0.314D-05 0.352D-03-0.136D-02 0.215D-01 0.294D-02 0.428D-02 Coeff-Com: -0.172D+00 0.211D+00 0.933D+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: -0.302D-05 0.339D-03-0.131D-02 0.207D-01 0.283D-02 0.412D-02 Coeff: -0.165D+00 0.203D+00 0.936D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=1.23D-02 DE=-5.44D-03 OVMax= 2.94D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86588473578 Delta-E= -0.002458789139 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86588473578 IErMin=10 ErrMin= 9.57D-04 ErrMax= 9.57D-04 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 6.56D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 Coeff-Com: 0.639D-04-0.205D-03 0.321D-04 0.955D-02 0.462D-02-0.654D-02 Coeff-Com: -0.130D+00 0.700D-01 0.536D+00 0.516D+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: 0.633D-04-0.203D-03 0.318D-04 0.946D-02 0.458D-02-0.647D-02 Coeff: -0.129D+00 0.693D-01 0.531D+00 0.521D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=6.12D-03 DE=-2.46D-03 OVMax= 5.36D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86605547946 Delta-E= -0.000170743682 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86605547946 IErMin=11 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 5.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.417D-04-0.104D-03 0.327D-03-0.694D-03 0.671D-03-0.779D-03 Coeff-Com: -0.114D-01-0.740D-02 0.532D-01 0.208D+00 0.758D+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: -0.415D-04-0.103D-03 0.326D-03-0.691D-03 0.668D-03-0.775D-03 Coeff: -0.114D-01-0.737D-02 0.530D-01 0.207D+00 0.759D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=3.11D-03 DE=-1.71D-04 OVMax= 2.72D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86608684898 Delta-E= -0.000031369519 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86608684898 IErMin=12 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.75D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.338D-04 0.254D-04 0.808D-04-0.158D-02-0.268D-03-0.200D-03 Coeff-Com: 0.137D-01-0.119D-01-0.458D-01-0.113D-01 0.247D+00 0.810D+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: 0.337D-04 0.253D-04 0.804D-04-0.157D-02-0.267D-03-0.199D-03 Coeff: 0.136D-01-0.118D-01-0.456D-01-0.113D-01 0.246D+00 0.811D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.67D-03 DE=-3.14D-05 OVMax= 2.68D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86610005345 Delta-E= -0.000013204469 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86610005345 IErMin=13 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.199D-05 0.699D-04-0.918D-04-0.523D-03-0.263D-03-0.361D-03 Coeff-Com: 0.882D-02-0.296D-02-0.352D-01-0.549D-01-0.125D+00 0.467D+00 Coeff-Com: 0.744D+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: 0.199D-05 0.697D-04-0.916D-04-0.521D-03-0.262D-03-0.360D-03 Coeff: 0.880D-02-0.295D-02-0.351D-01-0.548D-01-0.125D+00 0.466D+00 Coeff: 0.745D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.31D-03 DE=-1.32D-05 OVMax= 2.09D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86610679921 Delta-E= -0.000006745756 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86610679921 IErMin=14 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 6.87D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.110D-04-0.406D-05-0.248D-04 0.178D-03-0.154D-04-0.230D-03 Coeff-Com: -0.132D-02 0.251D-02-0.224D-02-0.133D-01-0.138D+00-0.106D+00 Coeff-Com: 0.314D+00 0.944D+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: 0.000D+00 0.100D+01 Coeff: -0.110D-04-0.406D-05-0.248D-04 0.178D-03-0.154D-04-0.230D-03 Coeff: -0.132D-02 0.250D-02-0.223D-02-0.133D-01-0.138D+00-0.106D+00 Coeff: 0.314D+00 0.945D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.00D-03 DE=-6.75D-06 OVMax= 1.31D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86610940790 Delta-E= -0.000002608693 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86610940790 IErMin=15 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-05-0.239D-05 0.178D-04 0.163D-03 0.481D-04-0.122D-03 Coeff-Com: -0.243D-02 0.846D-03 0.695D-02 0.683D-02-0.958D-02-0.167D+00 Coeff-Com: -0.752D-01 0.332D+00 0.908D+00 Coeff: 0.207D-05-0.239D-05 0.178D-04 0.163D-03 0.481D-04-0.122D-03 Coeff: -0.243D-02 0.846D-03 0.695D-02 0.683D-02-0.958D-02-0.167D+00 Coeff: -0.752D-01 0.332D+00 0.908D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=4.60D-04 DE=-2.61D-06 OVMax= 7.21D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86611011916 Delta-E= -0.000000711261 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86611011916 IErMin=16 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-05 0.234D-05-0.933D-06 0.167D-04 0.511D-04-0.107D-03 Coeff-Com: -0.877D-03-0.898D-04 0.420D-02 0.704D-02 0.281D-01-0.229D-01 Coeff-Com: -0.112D+00-0.129D+00 0.296D+00 0.930D+00 Coeff: 0.320D-05 0.234D-05-0.933D-06 0.167D-04 0.511D-04-0.107D-03 Coeff: -0.877D-03-0.898D-04 0.420D-02 0.704D-02 0.281D-01-0.229D-01 Coeff: -0.112D+00-0.129D+00 0.296D+00 0.930D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=2.65D-04 DE=-7.11D-07 OVMax= 3.70D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86611023741 Delta-E= -0.000000118246 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86611023741 IErMin=17 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05 0.135D-05-0.720D-05-0.377D-04 0.304D-04-0.692D-04 Coeff-Com: -0.628D-04-0.118D-03 0.171D-02 0.362D-02 0.229D-01 0.271D-01 Coeff-Com: -0.639D-01-0.188D+00-0.266D-01 0.707D+00 0.517D+00 Coeff: 0.171D-05 0.135D-05-0.720D-05-0.377D-04 0.304D-04-0.692D-04 Coeff: -0.628D-04-0.118D-03 0.171D-02 0.362D-02 0.229D-01 0.271D-01 Coeff: -0.639D-01-0.188D+00-0.266D-01 0.707D+00 0.517D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.11D-04 DE=-1.18D-07 OVMax= 1.61D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86611029590 Delta-E= -0.000000058487 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86611029590 IErMin=18 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 8.79D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-07-0.324D-06-0.602D-06-0.226D-04-0.112D-05-0.977D-05 Coeff-Com: 0.136D-03 0.140D-03 0.282D-03-0.369D-03 0.273D-02 0.139D-01 Coeff-Com: 0.707D-03-0.538D-01-0.731D-01 0.115D+00 0.210D+00 0.784D+00 Coeff: -0.303D-07-0.324D-06-0.602D-06-0.226D-04-0.112D-05-0.977D-05 Coeff: 0.136D-03 0.140D-03 0.282D-03-0.369D-03 0.273D-02 0.139D-01 Coeff: 0.707D-03-0.538D-01-0.731D-01 0.115D+00 0.210D+00 0.784D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=4.09D-05 DE=-5.85D-08 OVMax= 5.63D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86611030153 Delta-E= -0.000000005634 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86611030153 IErMin=19 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-06-0.353D-06 0.142D-05-0.574D-05-0.550D-05 0.227D-05 Coeff-Com: 0.695D-04 0.117D-03 0.239D-04-0.791D-03-0.226D-02 0.413D-02 Coeff-Com: 0.109D-01-0.222D-02-0.419D-01-0.427D-01 0.388D-01 0.453D+00 Coeff-Com: 0.583D+00 Coeff: -0.288D-06-0.353D-06 0.142D-05-0.574D-05-0.550D-05 0.227D-05 Coeff: 0.695D-04 0.117D-03 0.239D-04-0.791D-03-0.226D-02 0.413D-02 Coeff: 0.109D-01-0.222D-02-0.419D-01-0.427D-01 0.388D-01 0.453D+00 Coeff: 0.583D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.29D-05 DE=-5.63D-09 OVMax= 1.73D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86611030228 Delta-E= -0.000000000751 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611030228 IErMin=20 ErrMin= 9.50D-07 ErrMax= 9.50D-07 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-07-0.390D-07 0.235D-06 0.187D-05-0.421D-06-0.175D-05 Coeff-Com: -0.677D-05 0.117D-04 0.204D-05-0.549D-04-0.874D-03-0.122D-02 Coeff-Com: 0.248D-02 0.796D-02-0.269D-02-0.304D-01-0.186D-01 0.356D-01 Coeff-Com: 0.225D+00 0.783D+00 Coeff: -0.668D-07-0.390D-07 0.235D-06 0.187D-05-0.421D-06-0.175D-05 Coeff: -0.677D-05 0.117D-04 0.204D-05-0.549D-04-0.874D-03-0.122D-02 Coeff: 0.248D-02 0.796D-02-0.269D-02-0.304D-01-0.186D-01 0.356D-01 Coeff: 0.225D+00 0.783D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=3.58D-06 DE=-7.51D-10 OVMax= 8.34D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86611030235 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611030235 IErMin=20 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-07 0.638D-07 0.624D-06 0.520D-07-0.582D-06-0.402D-05 Coeff-Com: -0.889D-05-0.291D-04 0.178D-04-0.108D-03-0.856D-03-0.247D-04 Coeff-Com: 0.286D-02 0.408D-02-0.641D-02-0.106D-01-0.423D-01-0.880D-02 Coeff-Com: 0.292D+00 0.770D+00 Coeff: 0.193D-07 0.638D-07 0.624D-06 0.520D-07-0.582D-06-0.402D-05 Coeff: -0.889D-05-0.291D-04 0.178D-04-0.108D-03-0.856D-03-0.247D-04 Coeff: 0.286D-02 0.408D-02-0.641D-02-0.106D-01-0.423D-01-0.880D-02 Coeff: 0.292D+00 0.770D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.38D-06 DE=-6.96D-11 OVMax= 3.70D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86611030240 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611030240 IErMin=20 ErrMin= 7.19D-08 ErrMax= 7.19D-08 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-08 0.111D-06 0.476D-07 0.340D-06-0.237D-05-0.539D-05 Coeff-Com: -0.176D-05 0.224D-04 0.685D-04-0.736D-04-0.422D-03-0.180D-03 Coeff-Com: 0.171D-02 0.211D-02-0.125D-02-0.201D-01-0.298D-01 0.118D-01 Coeff-Com: 0.299D+00 0.737D+00 Coeff: -0.762D-08 0.111D-06 0.476D-07 0.340D-06-0.237D-05-0.539D-05 Coeff: -0.176D-05 0.224D-04 0.685D-04-0.736D-04-0.422D-03-0.180D-03 Coeff: 0.171D-02 0.211D-02-0.125D-02-0.201D-01-0.298D-01 0.118D-01 Coeff: 0.299D+00 0.737D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.36D-07 DE=-4.64D-11 OVMax= 8.35D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86611030239 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86611030240 IErMin=20 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 4.15D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-06 0.280D-07 0.136D-06-0.333D-07-0.255D-05-0.217D-05 Coeff-Com: 0.995D-05 0.563D-04 0.526D-04-0.221D-03-0.367D-03 0.425D-03 Coeff-Com: 0.162D-02 0.491D-03-0.470D-02-0.130D-01-0.318D-01 0.610D-01 Coeff-Com: 0.352D+00 0.635D+00 Coeff: -0.122D-06 0.280D-07 0.136D-06-0.333D-07-0.255D-05-0.217D-05 Coeff: 0.995D-05 0.563D-04 0.526D-04-0.221D-03-0.367D-03 0.425D-03 Coeff: 0.162D-02 0.491D-03-0.470D-02-0.130D-01-0.318D-01 0.610D-01 Coeff: 0.352D+00 0.635D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=9.29D-08 DE= 6.37D-12 OVMax= 2.17D-07 SCF Done: E(UB+HF-LYP) = -1268.86611030 A.U. after 23 cycles Convg = 0.3459D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245689818729D+02 PE=-6.421045553208D+03 EE= 2.701903788328D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:07:35 2008, MaxMem= 1009254400 cpu: 1313.6 (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= 4346 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:07:56 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:08:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:09:19 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.27271119D+00 2.29849198D-03 2.71351267D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000035431 0.000533573 -0.000116602 2 47 -0.000001778 -0.000219139 -0.000022323 3 47 -0.000049997 -0.000057114 0.000064962 4 47 -0.000218515 0.000006381 -0.000030496 5 47 0.000027728 0.000042514 -0.000018745 6 47 0.000166908 0.000024901 0.000077240 7 47 0.000086182 -0.000077149 -0.000064306 8 7 -0.000168091 -0.000283874 0.000153161 9 6 0.000117673 0.000109288 -0.000038688 10 6 -0.000146987 -0.000120273 0.000057368 11 6 0.000043503 0.000021051 -0.000043823 12 6 0.000004747 0.000010079 0.000060752 13 6 0.000083773 0.000026829 -0.000082268 14 1 0.000005131 0.000001074 0.000002700 15 1 -0.000013699 -0.000040566 -0.000003930 16 1 0.000046282 0.000041043 0.000006065 17 1 -0.000003202 -0.000009729 -0.000012843 18 1 -0.000015091 -0.000008890 0.000011777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533573 RMS 0.000113010 Leave Link 716 at Wed Jul 16 12:09:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276827 RMS 0.000052831 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 6 7 8 9 10 11 12 13 14 15 Trust test= 1.40D+00 RLast= 7.90D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00077 0.00251 0.00593 0.01224 0.01638 Eigenvalues --- 0.01805 0.01953 0.02008 0.02138 0.02224 Eigenvalues --- 0.02412 0.02427 0.03205 0.03437 0.04596 Eigenvalues --- 0.06405 0.06943 0.07636 0.08198 0.08619 Eigenvalues --- 0.08865 0.09497 0.09842 0.10528 0.11945 Eigenvalues --- 0.12819 0.13317 0.15993 0.16001 0.16005 Eigenvalues --- 0.16017 0.16729 0.21848 0.22018 0.23476 Eigenvalues --- 0.24021 0.24845 0.31116 0.35014 0.35177 Eigenvalues --- 0.35348 0.35950 0.36364 0.42674 0.43582 Eigenvalues --- 0.46698 0.49698 0.526571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.17039796D-06. Quartic linear search produced a step of 0.49696. Iteration 1 RMS(Cart)= 0.00774872 RMS(Int)= 0.00005632 Iteration 2 RMS(Cart)= 0.00003407 RMS(Int)= 0.00003637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31608 0.00003 -0.00005 0.00103 0.00095 5.31703 R2 5.32955 0.00000 0.00098 0.00035 0.00137 5.33092 R3 5.32616 -0.00004 -0.00142 -0.00198 -0.00337 5.32279 R4 4.40796 -0.00013 0.00120 -0.00093 0.00027 4.40823 R5 5.33089 -0.00006 -0.00027 -0.00033 -0.00065 5.33025 R6 5.40672 -0.00011 0.00043 -0.00124 -0.00092 5.40579 R7 5.36140 0.00006 0.00027 0.00139 0.00162 5.36302 R8 5.40797 -0.00008 0.00026 -0.00092 -0.00069 5.40728 R9 5.32952 -0.00006 0.00075 -0.00090 -0.00018 5.32933 R10 5.52972 -0.00002 0.00220 -0.00026 0.00201 5.53174 R11 5.23889 -0.00012 0.00068 -0.00143 -0.00068 5.23821 R12 5.23967 -0.00010 0.00201 0.00001 0.00205 5.24172 R13 5.52318 0.00006 0.00089 0.00224 0.00317 5.52635 R14 2.57068 -0.00005 -0.00006 -0.00010 -0.00017 2.57052 R15 2.57025 0.00007 -0.00001 0.00011 0.00010 2.57035 R16 2.65502 -0.00004 0.00019 0.00006 0.00025 2.65527 R17 2.05151 0.00001 -0.00003 0.00000 -0.00003 2.05148 R18 2.66002 0.00007 -0.00028 -0.00014 -0.00042 2.65960 R19 2.05134 -0.00004 0.00010 -0.00003 0.00006 2.05140 R20 2.66008 0.00001 0.00008 0.00009 0.00017 2.66025 R21 2.05337 0.00000 0.00001 0.00000 0.00001 2.05338 R22 2.65510 -0.00004 -0.00003 -0.00011 -0.00014 2.65496 R23 2.05120 0.00000 -0.00001 0.00000 -0.00001 2.05120 R24 2.05161 -0.00001 0.00001 0.00000 0.00000 2.05162 A1 2.09788 -0.00003 0.00013 -0.00024 -0.00015 2.09774 A2 2.08462 0.00008 0.00016 0.00078 0.00096 2.08558 A3 2.09929 -0.00004 -0.00044 -0.00016 -0.00059 2.09869 A4 2.12461 0.00002 -0.00001 0.00059 0.00057 2.12518 A5 2.12593 0.00002 -0.00045 -0.00014 -0.00060 2.12533 A6 2.09405 -0.00001 -0.00039 -0.00004 -0.00055 2.09350 A7 3.05690 -0.00007 -0.00529 0.00028 -0.00511 3.05179 A8 2.09635 0.00000 -0.00018 -0.00037 -0.00053 2.09582 A9 2.03236 -0.00004 0.00044 -0.00035 0.00010 2.03245 A10 3.04707 0.00004 -0.00253 -0.00135 -0.00393 3.04314 A11 2.09277 0.00001 0.00068 0.00039 0.00109 2.09386 A12 2.08023 0.00000 -0.00089 0.00046 -0.00051 2.07971 A13 2.06934 0.00004 -0.00128 0.00082 -0.00066 2.06868 A14 2.14071 -0.00003 -0.00020 -0.00063 -0.00091 2.13979 A15 2.06948 0.00002 0.00008 -0.00018 -0.00012 2.06936 A16 2.08501 0.00000 -0.00020 -0.00019 -0.00044 2.08458 A17 2.10371 0.00004 0.00023 0.00024 0.00047 2.10418 A18 2.10448 -0.00002 -0.00027 -0.00021 -0.00048 2.10399 A19 2.07497 -0.00001 0.00003 -0.00003 0.00000 2.07498 A20 2.13313 0.00004 -0.00009 0.00004 -0.00006 2.13307 A21 2.02970 -0.00001 0.00008 0.00004 0.00011 2.02981 A22 2.12035 -0.00003 0.00002 -0.00007 -0.00006 2.12030 A23 2.07490 -0.00002 0.00008 0.00000 0.00008 2.07499 A24 2.09039 0.00003 -0.00041 -0.00021 -0.00062 2.08977 A25 2.11789 -0.00001 0.00033 0.00021 0.00053 2.11842 A26 2.07527 0.00000 -0.00002 -0.00002 -0.00003 2.07524 A27 2.10390 0.00001 0.00013 0.00013 0.00026 2.10415 A28 2.10402 0.00000 -0.00011 -0.00011 -0.00022 2.10379 A29 2.07474 0.00000 0.00000 0.00003 0.00003 2.07477 A30 2.11793 -0.00001 0.00001 -0.00006 -0.00005 2.11788 A31 2.09052 0.00001 -0.00001 0.00003 0.00002 2.09054 A32 2.13335 0.00000 0.00000 -0.00002 -0.00002 2.13333 A33 2.02966 -0.00002 0.00007 -0.00003 0.00004 2.02971 A34 2.12017 0.00002 -0.00007 0.00004 -0.00002 2.12015 A35 3.14190 0.00000 -0.00004 0.00012 -0.00001 3.14190 A36 3.12510 0.00010 0.00428 0.00236 0.00662 3.13172 A37 3.13713 0.00005 0.00023 0.00029 0.00050 3.13763 A38 3.21819 -0.00028 -0.00208 -0.00273 -0.00480 3.21338 D1 3.04305 -0.00001 -0.00984 -0.00249 -0.01234 3.03071 D2 -0.13068 0.00005 -0.00984 -0.00251 -0.01238 -0.14306 D3 -0.09292 -0.00007 -0.00833 -0.00610 -0.01442 -0.10733 D4 3.01654 -0.00001 -0.00834 -0.00613 -0.01446 3.00208 D5 0.12605 -0.00008 0.01183 -0.01083 0.00098 0.12702 D6 -3.07213 0.00009 0.00857 -0.00298 0.00556 -3.06657 D7 0.05992 0.00009 -0.00220 0.01206 0.00986 0.06978 D8 -3.02460 -0.00008 0.00107 0.00412 0.00519 -3.01942 D9 -3.12380 -0.00007 -0.00202 -0.00707 -0.00909 -3.13289 D10 0.00965 -0.00010 -0.00274 -0.00798 -0.01072 -0.00107 D11 -0.03884 0.00010 -0.00527 0.00078 -0.00449 -0.04333 D12 3.09460 0.00007 -0.00598 -0.00013 -0.00611 3.08849 D13 -0.20776 0.00000 -0.01984 0.00622 -0.01358 -0.22133 D14 0.10002 0.00004 0.01869 -0.00330 0.01537 0.11539 D15 0.08554 -0.00002 -0.00910 0.00455 -0.00458 0.08096 D16 -0.16812 -0.00005 0.00038 -0.00886 -0.00846 -0.17657 D17 3.13319 -0.00001 -0.00122 -0.00119 -0.00241 3.13078 D18 -0.00720 -0.00003 -0.00041 -0.00054 -0.00095 -0.00815 D19 -0.00039 0.00002 -0.00052 -0.00029 -0.00081 -0.00120 D20 -3.14078 0.00000 0.00029 0.00035 0.00064 -3.14013 D21 -3.13352 0.00002 0.00123 0.00124 0.00246 -3.13105 D22 0.00715 0.00002 0.00123 0.00139 0.00261 0.00976 D23 0.00006 -0.00001 0.00053 0.00034 0.00087 0.00093 D24 3.14072 -0.00001 0.00052 0.00050 0.00102 -3.14144 D25 0.00059 -0.00002 0.00036 -0.00010 0.00026 0.00086 D26 3.14108 0.00001 -0.00072 -0.00017 -0.00089 3.14018 D27 3.14092 0.00000 -0.00049 -0.00078 -0.00127 3.13965 D28 -0.00178 0.00003 -0.00157 -0.00085 -0.00242 -0.00421 D29 -0.00046 0.00001 -0.00020 0.00043 0.00024 -0.00023 D30 3.14128 0.00001 -0.00002 0.00021 0.00019 3.14147 D31 -3.14092 -0.00002 0.00090 0.00051 0.00141 -3.13951 D32 0.00082 -0.00002 0.00107 0.00029 0.00137 0.00219 D33 0.00015 0.00000 0.00021 -0.00039 -0.00018 -0.00002 D34 -3.14088 0.00000 0.00026 -0.00016 0.00010 -3.14078 D35 -3.14159 0.00000 0.00003 -0.00017 -0.00013 3.14146 D36 0.00056 -0.00001 0.00008 0.00006 0.00015 0.00071 D37 0.00005 0.00000 -0.00038 0.00000 -0.00038 -0.00033 D38 -3.14056 0.00000 -0.00038 -0.00016 -0.00054 -3.14110 D39 3.14109 0.00000 -0.00043 -0.00023 -0.00066 3.14044 D40 0.00048 0.00000 -0.00042 -0.00039 -0.00081 -0.00033 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.040460 0.001800 NO RMS Displacement 0.007750 0.001200 NO Predicted change in Energy=-3.001821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:09:41 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 0.051763 -0.037102 0.003391 2 47 0 0.009612 -0.157164 2.814163 3 47 0 2.473230 0.003663 1.450067 4 47 0 2.411360 -0.414818 4.346607 5 47 0 -0.033741 -0.306254 5.647901 6 47 0 -2.441546 -0.084837 4.288703 7 47 0 -2.410097 -0.168588 1.365652 8 7 0 0.099857 0.144180 -2.321789 9 6 0 -1.055257 0.137134 -3.040099 10 6 0 -1.067550 0.256964 -4.440033 11 6 0 0.156615 0.387663 -5.122024 12 6 0 1.352178 0.394233 -4.378838 13 6 0 1.282866 0.270095 -2.981106 14 1 0 0.178749 0.482050 -6.204291 15 1 0 -1.974558 0.035940 -2.471628 16 1 0 -2.013104 0.245136 -4.973157 17 1 0 2.318071 0.493566 -4.863995 18 1 0 2.178081 0.270513 -2.366887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813650 0.000000 3 Ag 2.820999 2.820645 0.000000 4 Ag 4.957206 2.860623 2.927268 0.000000 5 Ag 5.651570 2.837989 4.899261 2.771943 0.000000 6 Ag 4.958100 2.861411 5.676329 4.864456 2.773801 7 Ag 2.816700 2.820161 4.887094 5.673903 4.899355 8 N 2.332733 5.145577 4.458649 7.079763 7.983527 9 C 3.243252 5.957595 5.712235 8.178356 8.759077 10 C 4.591662 7.345416 6.877105 9.474131 10.156396 11 C 5.144055 7.956224 6.979007 9.766413 10.793935 12 C 4.591412 7.337968 5.948566 8.826654 10.146277 13 C 3.243025 5.948854 4.596004 7.445669 8.747880 14 H 6.230647 9.042660 8.005167 10.821755 11.880279 15 H 3.199536 5.649230 5.929887 8.119593 8.355275 16 H 5.395309 8.055779 7.838578 10.337767 10.817984 17 H 5.395295 8.044038 6.334940 9.255758 10.801421 18 H 3.199074 5.632801 3.837637 6.752415 8.334365 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.924419 0.000000 8 N 7.085886 4.471568 0.000000 9 C 7.462064 4.619491 1.360260 0.000000 10 C 8.842823 5.974069 2.421264 1.405107 0.000000 11 C 9.774225 6.999097 2.811373 2.421943 1.407400 12 C 9.473548 6.889894 2.421215 2.766598 2.424391 13 C 8.176022 5.720553 1.360170 2.342643 2.766423 14 H 10.830061 8.026798 3.897973 3.413773 2.171758 15 H 6.777517 3.867330 2.082634 1.085594 2.178562 16 H 9.277634 6.364689 3.391835 2.160057 1.085556 17 H 10.332491 7.848727 3.391954 3.851361 3.420257 18 H 8.109507 5.930939 2.082548 3.305371 3.851265 11 12 13 14 15 11 C 0.000000 12 C 1.407743 0.000000 13 C 2.421939 1.404944 0.000000 14 H 1.086600 2.171849 3.413637 0.000000 15 H 3.419095 3.851363 3.305330 4.332265 0.000000 16 H 2.179485 3.420609 3.851273 2.525082 2.510557 17 H 2.179377 1.085446 2.160291 2.524524 4.935535 18 H 3.419185 2.178387 1.085668 4.332175 4.160578 16 17 18 16 H 0.000000 17 H 4.339666 0.000000 18 H 4.935516 2.510956 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 2.098023 0.007649 -0.045962 2 47 0 -0.715187 -0.000207 0.003190 3 47 0 0.700187 -2.437664 0.110682 4 47 0 -2.216906 -2.431139 -0.133082 5 47 0 -3.553084 -0.007631 0.024741 6 47 0 -2.226556 2.425902 0.135220 7 47 0 0.686275 2.443759 -0.124258 8 7 0 4.430383 0.001984 -0.004661 9 6 0 5.126084 1.169120 -0.068708 10 6 0 6.530241 1.207088 -0.033666 11 6 0 7.240755 -0.003350 0.070183 12 6 0 6.520925 -1.211360 0.135736 13 6 0 5.117240 -1.167759 0.095293 14 1 0 8.326960 -0.005606 0.099394 15 1 0 4.536121 2.077102 -0.146337 16 1 0 7.044601 2.161457 -0.088835 17 1 0 7.028464 -2.167383 0.217084 18 1 0 4.520353 -2.073347 0.143366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1922809 0.0872023 0.0601034 Leave Link 202 at Wed Jul 16 12:09:52 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 1825.6333587352 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 12:10:03 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= 4346 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:10:19 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:10:30 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= 0.7574 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= 10070.0227309624 Leave Link 401 at Wed Jul 16 12:10:50 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86592239319 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86592239319 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 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=1.07D-04 MaxDP=3.36D-03 OVMax= 4.90D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86596640433 Delta-E= -0.000044011146 Rises=F Damp=T DIIS: error= 9.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86596640433 IErMin= 2 ErrMin= 9.94D-04 ErrMax= 9.94D-04 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D+01 0.437D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=2.90D-03 DE=-4.40D-05 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86611484689 Delta-E= -0.000148442557 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86611484689 IErMin= 3 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D+00 0.674D+00 0.850D+00 Coeff: -0.524D+00 0.674D+00 0.850D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=7.94D-05 DE=-1.48D-04 OVMax= 2.09D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86611484920 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86611484920 IErMin= 3 ErrMin= 1.55D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D+00 0.184D+00 0.552D+00 0.408D+00 Coeff: -0.144D+00 0.184D+00 0.552D+00 0.408D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=6.91D-05 DE=-2.32D-09 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86611490812 Delta-E= -0.000000058920 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86611490812 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.354D-01 0.119D+00 0.223D+00 0.667D+00 Coeff: 0.267D-01-0.354D-01 0.119D+00 0.223D+00 0.667D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=2.08D-05 DE=-5.89D-08 OVMax= 6.08D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86611491257 Delta-E= -0.000000004448 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86611491257 IErMin= 6 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-01-0.471D-01-0.169D-02 0.780D-01 0.415D+00 0.519D+00 Coeff: 0.363D-01-0.471D-01-0.169D-02 0.780D-01 0.415D+00 0.519D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=6.85D-06 DE=-4.45D-09 OVMax= 2.51D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86611491354 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86611491354 IErMin= 7 ErrMin= 9.53D-07 ErrMax= 9.53D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.226D-01-0.832D-02 0.250D-01 0.177D+00 0.279D+00 Coeff-Com: 0.532D+00 Coeff: 0.175D-01-0.226D-01-0.832D-02 0.250D-01 0.177D+00 0.279D+00 Coeff: 0.532D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=2.18D-06 DE=-9.62D-10 OVMax= 1.27D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86611491364 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86611491364 IErMin= 8 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.200D-02-0.344D-02-0.946D-02-0.308D-01-0.558D-02 Coeff-Com: 0.283D+00 0.766D+00 Coeff: -0.152D-02 0.200D-02-0.344D-02-0.946D-02-0.308D-01-0.558D-02 Coeff: 0.283D+00 0.766D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.38D-06 DE=-1.09D-10 OVMax= 1.13D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86611491366 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86611491366 IErMin= 9 ErrMin= 9.93D-08 ErrMax= 9.93D-08 EMaxC= 1.00D-01 BMatC= 7.84D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.567D-02-0.173D-03-0.975D-02-0.536D-01-0.609D-01 Coeff-Com: 0.515D-01 0.424D+00 0.648D+00 Coeff: -0.436D-02 0.567D-02-0.173D-03-0.975D-02-0.536D-01-0.609D-01 Coeff: 0.515D-01 0.424D+00 0.648D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.55D-06 DE=-1.77D-11 OVMax= 5.92D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.86611491367 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86611491367 IErMin=10 ErrMin= 5.69D-08 ErrMax= 5.69D-08 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 7.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.348D-02 0.321D-03-0.541D-02-0.316D-01-0.386D-01 Coeff-Com: 0.431D-02 0.181D+00 0.405D+00 0.483D+00 Coeff: -0.268D-02 0.348D-02 0.321D-03-0.541D-02-0.316D-01-0.386D-01 Coeff: 0.431D-02 0.181D+00 0.405D+00 0.483D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=3.98D-07 DE=-1.14D-11 OVMax= 1.59D-06 SCF Done: E(UB+HF-LYP) = -1268.86611491 A.U. after 10 cycles Convg = 0.9983D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692343130D+02 PE=-6.420900572293D+03 EE= 2.701831864331D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:13:45 2008, MaxMem= 1009254400 cpu: 653.7 (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= 4346 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:14:06 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:14:17 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 12:15:31 2008, MaxMem= 1009254400 cpu: 250.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.27211686D+00 1.31964632D-03 3.06766177D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000121986 0.000462944 -0.000125223 2 47 -0.000017136 -0.000181647 -0.000007406 3 47 -0.000070524 -0.000055503 0.000068935 4 47 -0.000180920 0.000025382 -0.000062404 5 47 -0.000047610 0.000015773 -0.000089847 6 47 0.000219674 0.000030100 0.000067404 7 47 -0.000000737 -0.000076137 0.000026891 8 7 -0.000108197 -0.000296967 0.000181114 9 6 0.000132771 0.000262837 -0.000108921 10 6 -0.000338528 -0.000270267 0.000212527 11 6 0.000207499 0.000034655 -0.000098745 12 6 -0.000025763 0.000037076 0.000018778 13 6 0.000074473 0.000016252 -0.000061997 14 1 -0.000015305 -0.000007346 0.000003767 15 1 -0.000015626 -0.000093560 0.000002006 16 1 0.000087957 0.000106994 -0.000030448 17 1 0.000000520 -0.000024753 -0.000015383 18 1 -0.000024534 0.000014165 0.000018950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462944 RMS 0.000133381 Leave Link 716 at Wed Jul 16 12:15:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247035 RMS 0.000055414 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 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.54D+00 RLast= 4.28D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00080 0.00184 0.00497 0.01223 0.01390 Eigenvalues --- 0.01816 0.01955 0.02009 0.02141 0.02234 Eigenvalues --- 0.02431 0.02463 0.03300 0.03589 0.04918 Eigenvalues --- 0.06327 0.06963 0.07478 0.08021 0.08695 Eigenvalues --- 0.08838 0.09457 0.09769 0.10409 0.11838 Eigenvalues --- 0.12274 0.12864 0.15998 0.16001 0.16012 Eigenvalues --- 0.16018 0.17485 0.21996 0.22029 0.23484 Eigenvalues --- 0.23979 0.24863 0.31255 0.35016 0.35179 Eigenvalues --- 0.35349 0.36238 0.36484 0.42712 0.43583 Eigenvalues --- 0.47290 0.50202 0.533741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.35355590D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02160478 RMS(Int)= 0.00028705 Iteration 2 RMS(Cart)= 0.00023345 RMS(Int)= 0.00007623 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31703 0.00000 0.00190 -0.00014 0.00170 5.31873 R2 5.33092 -0.00004 0.00274 -0.00126 0.00157 5.33249 R3 5.32279 0.00005 -0.00674 0.00077 -0.00590 5.31690 R4 4.40823 -0.00014 0.00053 -0.00119 -0.00065 4.40757 R5 5.33025 -0.00005 -0.00130 0.00020 -0.00118 5.32907 R6 5.40579 -0.00010 -0.00184 -0.00130 -0.00336 5.40244 R7 5.36302 0.00002 0.00324 -0.00131 0.00186 5.36488 R8 5.40728 -0.00008 -0.00138 -0.00100 -0.00242 5.40487 R9 5.32933 -0.00006 -0.00037 -0.00074 -0.00126 5.32807 R10 5.53174 -0.00005 0.00403 -0.00099 0.00317 5.53490 R11 5.23821 -0.00010 -0.00136 -0.00057 -0.00178 5.23643 R12 5.24172 -0.00015 0.00411 -0.00131 0.00286 5.24458 R13 5.52635 0.00002 0.00634 0.00002 0.00644 5.53279 R14 2.57052 -0.00002 -0.00033 0.00004 -0.00029 2.57023 R15 2.57035 0.00006 0.00020 0.00003 0.00023 2.57058 R16 2.65527 -0.00010 0.00050 -0.00010 0.00039 2.65566 R17 2.05148 0.00002 -0.00007 0.00003 -0.00004 2.05144 R18 2.65960 0.00020 -0.00083 0.00024 -0.00059 2.65901 R19 2.05140 -0.00006 0.00013 0.00002 0.00014 2.05155 R20 2.66025 -0.00002 0.00033 -0.00007 0.00027 2.66052 R21 2.05338 0.00000 0.00001 0.00000 0.00001 2.05339 R22 2.65496 0.00000 -0.00028 0.00002 -0.00026 2.65470 R23 2.05120 0.00000 -0.00002 0.00001 -0.00001 2.05119 R24 2.05162 -0.00001 0.00001 -0.00001 0.00000 2.05161 A1 2.09774 -0.00002 -0.00030 0.00001 -0.00037 2.09736 A2 2.08558 0.00005 0.00192 0.00046 0.00239 2.08797 A3 2.09869 -0.00002 -0.00119 -0.00019 -0.00143 2.09727 A4 2.12518 0.00001 0.00114 -0.00003 0.00120 2.12638 A5 2.12533 0.00003 -0.00120 0.00001 -0.00139 2.12394 A6 2.09350 -0.00001 -0.00110 0.00006 -0.00122 2.09228 A7 3.05179 -0.00006 -0.01023 -0.00149 -0.01186 3.03992 A8 2.09582 0.00001 -0.00106 0.00003 -0.00098 2.09484 A9 2.03245 -0.00004 0.00019 0.00013 0.00036 2.03281 A10 3.04314 0.00003 -0.00787 -0.00095 -0.00894 3.03420 A11 2.09386 0.00000 0.00218 -0.00009 0.00215 2.09602 A12 2.07971 0.00000 -0.00103 0.00022 -0.00089 2.07883 A13 2.06868 0.00003 -0.00131 0.00020 -0.00142 2.06726 A14 2.13979 -0.00002 -0.00183 0.00002 -0.00192 2.13788 A15 2.06936 0.00002 -0.00024 -0.00034 -0.00064 2.06872 A16 2.08458 -0.00002 -0.00087 -0.00061 -0.00175 2.08282 A17 2.10418 0.00001 0.00094 0.00000 0.00094 2.10512 A18 2.10399 0.00000 -0.00097 0.00001 -0.00096 2.10303 A19 2.07498 -0.00001 0.00000 -0.00001 -0.00001 2.07496 A20 2.13307 0.00006 -0.00012 0.00007 -0.00005 2.13302 A21 2.02981 -0.00003 0.00023 -0.00007 0.00016 2.02997 A22 2.12030 -0.00003 -0.00011 0.00000 -0.00011 2.12019 A23 2.07499 -0.00004 0.00017 -0.00008 0.00009 2.07508 A24 2.08977 0.00010 -0.00124 0.00039 -0.00086 2.08892 A25 2.11842 -0.00006 0.00107 -0.00031 0.00076 2.11918 A26 2.07524 0.00000 -0.00007 0.00002 -0.00005 2.07519 A27 2.10415 -0.00002 0.00051 -0.00012 0.00040 2.10455 A28 2.10379 0.00002 -0.00045 0.00010 -0.00035 2.10344 A29 2.07477 0.00000 0.00005 0.00001 0.00006 2.07483 A30 2.11788 -0.00001 -0.00010 -0.00003 -0.00013 2.11775 A31 2.09054 0.00001 0.00005 0.00002 0.00007 2.09061 A32 2.13333 0.00000 -0.00004 0.00000 -0.00004 2.13329 A33 2.02971 -0.00003 0.00009 -0.00010 -0.00001 2.02970 A34 2.12015 0.00003 -0.00005 0.00010 0.00005 2.12020 A35 3.14190 -0.00001 -0.00002 -0.00006 -0.00037 3.14152 A36 3.13172 0.00007 0.01324 0.00276 0.01598 3.14770 A37 3.13763 0.00003 0.00100 0.00041 0.00134 3.13897 A38 3.21338 -0.00025 -0.00961 -0.00322 -0.01284 3.20054 D1 3.03071 -0.00001 -0.02468 -0.00869 -0.03337 2.99734 D2 -0.14306 0.00004 -0.02476 -0.00770 -0.03250 -0.17556 D3 -0.10733 -0.00006 -0.02883 -0.01311 -0.04190 -0.14923 D4 3.00208 -0.00001 -0.02892 -0.01212 -0.04102 2.96105 D5 0.12702 -0.00006 0.00195 -0.00757 -0.00566 0.12136 D6 -3.06657 0.00009 0.01112 -0.00140 0.00969 -3.05689 D7 0.06978 0.00007 0.01972 0.01045 0.03013 0.09991 D8 -3.01942 -0.00008 0.01037 0.00422 0.01458 -3.00484 D9 -3.13289 -0.00006 -0.01819 -0.01191 -0.03011 3.12018 D10 -0.00107 -0.00008 -0.02144 -0.01196 -0.03339 -0.03447 D11 -0.04333 0.00009 -0.00898 -0.00574 -0.01473 -0.05806 D12 3.08849 0.00006 -0.01223 -0.00578 -0.01801 3.07048 D13 -0.22133 0.00001 -0.02715 0.00318 -0.02393 -0.24526 D14 0.11539 0.00002 0.03073 -0.00200 0.02867 0.14405 D15 0.08096 0.00001 -0.00915 0.00489 -0.00429 0.07667 D16 -0.17657 -0.00005 -0.01692 -0.00904 -0.02590 -0.20248 D17 3.13078 0.00002 -0.00482 0.00053 -0.00428 3.12650 D18 -0.00815 -0.00004 -0.00191 -0.00077 -0.00268 -0.01083 D19 -0.00120 0.00005 -0.00162 0.00058 -0.00105 -0.00224 D20 -3.14013 -0.00002 0.00129 -0.00073 0.00056 -3.13957 D21 -3.13105 0.00000 0.00493 -0.00035 0.00457 -3.12648 D22 0.00976 0.00000 0.00523 -0.00012 0.00510 0.01486 D23 0.00093 -0.00002 0.00174 -0.00040 0.00135 0.00228 D24 -3.14144 -0.00002 0.00204 -0.00017 0.00188 -3.13957 D25 0.00086 -0.00004 0.00052 -0.00016 0.00037 0.00122 D26 3.14018 0.00001 -0.00179 0.00017 -0.00161 3.13857 D27 3.13965 0.00002 -0.00253 0.00122 -0.00132 3.13834 D28 -0.00421 0.00008 -0.00484 0.00154 -0.00330 -0.00750 D29 -0.00023 0.00002 0.00047 -0.00044 0.00003 -0.00020 D30 3.14147 0.00002 0.00038 -0.00004 0.00034 -3.14137 D31 -3.13951 -0.00004 0.00282 -0.00078 0.00205 -3.13747 D32 0.00219 -0.00004 0.00273 -0.00037 0.00236 0.00455 D33 -0.00002 0.00001 -0.00036 0.00061 0.00025 0.00023 D34 -3.14078 -0.00001 0.00020 0.00008 0.00028 -3.14050 D35 3.14146 0.00000 -0.00027 0.00021 -0.00006 3.14140 D36 0.00071 -0.00001 0.00029 -0.00033 -0.00004 0.00067 D37 -0.00033 0.00000 -0.00076 -0.00020 -0.00096 -0.00129 D38 -3.14110 0.00000 -0.00107 -0.00044 -0.00152 3.14057 D39 3.14044 0.00001 -0.00131 0.00033 -0.00099 3.13945 D40 -0.00033 0.00001 -0.00163 0.00009 -0.00154 -0.00187 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.101991 0.001800 NO RMS Displacement 0.021615 0.001200 NO Predicted change in Energy=-2.869286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:15:52 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 0.053269 -0.033759 0.003246 2 47 0 0.010415 -0.166301 2.814349 3 47 0 2.475332 -0.030955 1.451121 4 47 0 2.405120 -0.468790 4.346305 5 47 0 -0.032624 -0.282683 5.650607 6 47 0 -2.437313 -0.032455 4.287806 7 47 0 -2.406767 -0.159516 1.362895 8 7 0 0.099525 0.142857 -2.321984 9 6 0 -1.054384 0.118598 -3.041563 10 6 0 -1.066904 0.240243 -4.441547 11 6 0 0.155555 0.390752 -5.121867 12 6 0 1.350168 0.414671 -4.377242 13 6 0 1.281335 0.287159 -2.979929 14 1 0 0.177795 0.487358 -6.203941 15 1 0 -1.972808 0.003643 -2.474329 16 1 0 -2.011917 0.212632 -4.975198 17 1 0 2.314866 0.529844 -4.861263 18 1 0 2.175863 0.299075 -2.364828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.814552 0.000000 3 Ag 2.821832 2.820022 0.000000 4 Ag 4.958086 2.858846 2.928945 0.000000 5 Ag 5.653496 2.838971 4.897846 2.770999 0.000000 6 Ag 4.955849 2.860133 5.672818 4.862404 2.775314 7 Ag 2.813580 2.819491 4.884588 5.670153 4.902672 8 N 2.332387 5.146400 4.462173 7.082087 7.985033 9 C 3.243605 5.958747 5.715371 8.178862 8.761212 10 C 4.591955 7.346695 6.880735 9.475443 10.158482 11 C 5.143682 7.957066 6.983077 9.769628 10.795144 12 C 4.590394 7.338355 5.952679 8.831404 10.146732 13 C 3.241986 5.949330 4.600112 7.450373 8.748563 14 H 6.230268 9.043497 8.009200 10.825104 11.881395 15 H 3.200745 5.650856 5.932647 8.118528 8.358282 16 H 5.395424 8.056702 7.841703 10.337551 10.819919 17 H 5.394064 8.044261 6.339277 9.262004 10.801404 18 H 3.197493 5.632904 3.841883 6.758807 8.334450 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927828 0.000000 8 N 7.082062 4.466684 0.000000 9 C 7.460225 4.615792 1.360106 0.000000 10 C 8.840474 5.970477 2.421278 1.405315 0.000000 11 C 9.769545 6.994315 2.811395 2.421918 1.407088 12 C 9.467206 6.884289 2.421173 2.766508 2.424211 13 C 8.170096 5.715045 1.360290 2.342604 2.766361 14 H 10.825236 8.022183 3.897999 3.413925 2.171721 15 H 6.778166 3.865130 2.082584 1.085575 2.178667 16 H 9.276004 6.361275 3.391548 2.159781 1.085631 17 H 10.324962 7.842779 3.391966 3.851270 3.420000 18 H 8.102397 5.925092 2.082647 3.305305 3.851203 11 12 13 14 15 11 C 0.000000 12 C 1.407884 0.000000 13 C 2.421985 1.404807 0.000000 14 H 1.086605 2.171766 3.413522 0.000000 15 H 3.418954 3.851259 3.305369 4.332329 0.000000 16 H 2.179719 3.420816 3.851254 2.525891 2.509890 17 H 2.179423 1.085442 2.160208 2.524215 4.935433 18 H 3.419257 2.178290 1.085667 4.332033 4.160618 16 17 18 16 H 0.000000 17 H 4.339891 0.000000 18 H 4.935484 2.510930 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 -2.098483 0.004761 0.038806 2 47 0 0.715871 0.000185 0.005761 3 47 0 -0.695042 -2.438644 -0.112399 4 47 0 2.221647 -2.425383 0.154941 5 47 0 3.554387 -0.004163 -0.044895 6 47 0 2.220690 2.427343 -0.151679 7 47 0 -0.691790 2.439024 0.147483 8 7 0 -4.430525 -0.000461 -0.000982 9 6 0 -5.127532 1.163465 0.095693 10 6 0 -6.531824 1.201083 0.057506 11 6 0 -7.240686 -0.006133 -0.084055 12 6 0 -6.519358 -1.211143 -0.182927 13 6 0 -5.115991 -1.167563 -0.136622 14 1 0 -8.326788 -0.008890 -0.116975 15 1 0 -4.538851 2.069512 0.200599 16 1 0 -7.046639 2.153223 0.141112 17 1 0 -7.025789 -2.164733 -0.294174 18 1 0 -4.518090 -2.070935 -0.208081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924394 0.0871526 0.0601306 Leave Link 202 at Wed Jul 16 12:16:03 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 1825.6981787065 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 12:16:14 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= 4345 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:16:31 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:16:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7626 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= 10069.9408471186 Leave Link 401 at Wed Jul 16 12:17:02 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.66307518232 DIIS: error= 1.74D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.66307518232 IErMin= 1 ErrMin= 1.74D-01 ErrMax= 1.74D-01 EMaxC= 1.00D-01 BMatC= 5.79D+00 BMatP= 5.79D+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=2.71D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47028862769 Delta-E= -3.807213445368 Rises=F Damp=F DIIS: error= 1.54D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47028862769 IErMin= 2 ErrMin= 1.54D-01 ErrMax= 1.54D-01 EMaxC= 1.00D-01 BMatC= 8.25D+00 BMatP= 5.79D+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= -0.272 Goal= None Shift= 0.000 Gap= 0.441 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.11D-01 DE=-3.81D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53026339789 Delta-E= 6.940025229800 Rises=F Damp=F DIIS: error= 1.06D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47028862769 IErMin= 3 ErrMin= 1.06D-01 ErrMax= 1.06D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.79D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.039 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.87D-01 DE= 6.94D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.12966219609 Delta-E= -7.599398798197 Rises=F Damp=F DIIS: error= 5.19D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.12966219609 IErMin= 4 ErrMin= 5.19D-02 ErrMax= 5.19D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 5.79D+00 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.123D+00 0.286D+00 0.729D-01 0.518D+00 Coeff-En: 0.000D+00 0.265D+00 0.224D-01 0.713D+00 Coeff: 0.592D-01 0.275D+00 0.467D-01 0.619D+00 Gap= -0.153 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.90D-03 MaxDP=2.66D-01 DE=-7.60D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.98112694859 Delta-E= 0.148535247497 Rises=F Damp=F DIIS: error= 6.15D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.12966219609 IErMin= 4 ErrMin= 5.19D-02 ErrMax= 6.15D-02 EMaxC= 1.00D-01 BMatC= 2.36D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: 0.437D-01 0.965D-01-0.696D-01 0.514D+00 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Coeff: 0.168D-01 0.371D-01-0.268D-01 0.529D+00 0.444D+00 Gap= 0.007 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=5.94D-03 MaxDP=2.63D-01 DE= 1.49D-01 OVMax= 4.75D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.73526549706 Delta-E= -0.754138548464 Rises=F Damp=F DIIS: error= 4.05D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.73526549706 IErMin= 6 ErrMin= 4.05D-02 ErrMax= 4.05D-02 EMaxC= 1.00D-01 BMatC= 5.04D-01 BMatP= 2.36D+00 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.814D-02 0.156D-01-0.301D-01 0.317D+00 0.269D+00 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.471D-01 0.358D-01 0.917D+00 Coeff: 0.484D-02 0.926D-02-0.179D-01 0.207D+00 0.175D+00 0.622D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.37D-03 MaxDP=2.18D-01 DE=-7.54D-01 OVMax= 2.30D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.75135210118 Delta-E= -0.016086604126 Rises=F Damp=F DIIS: error= 4.20D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.75135210118 IErMin= 6 ErrMin= 4.05D-02 ErrMax= 4.20D-02 EMaxC= 1.00D-01 BMatC= 4.19D-01 BMatP= 5.04D-01 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 Coeff-Com: -0.354D-03-0.176D-02-0.288D-02 0.652D-01-0.144D-01 0.467D+00 Coeff-Com: 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.474D+00 Coeff-En: 0.526D+00 Coeff: -0.211D-03-0.105D-02-0.171D-02 0.388D-01-0.854D-02 0.470D+00 Coeff: 0.503D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.00D-01 DE=-1.61D-02 OVMax= 1.13D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86302155707 Delta-E= -0.111669455887 Rises=F Damp=F DIIS: error= 4.44D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86302155707 IErMin= 8 ErrMin= 4.44D-03 ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 9.23D-03 BMatP= 4.19D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 Coeff-Com: 0.331D-03 0.449D-03-0.448D-03-0.496D-02-0.107D-01 0.173D+00 Coeff-Com: 0.230D+00 0.612D+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: 0.316D-03 0.429D-03-0.428D-03-0.474D-02-0.103D-01 0.166D+00 Coeff: 0.219D+00 0.630D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=1.21D-02 DE=-1.12D-01 OVMax= 3.39D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86554112265 Delta-E= -0.002519565582 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86554112265 IErMin= 9 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 9.23D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.101D-03 0.767D-03-0.934D-03-0.120D-01 0.147D-02 0.363D-03 Coeff-Com: 0.187D-01 0.397D+00 0.595D+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 0.138D+00 0.862D+00 Coeff: 0.992D-04 0.757D-03-0.921D-03-0.118D-01 0.145D-02 0.358D-03 Coeff: 0.184D-01 0.393D+00 0.598D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=4.57D-03 DE=-2.52D-03 OVMax= 1.25D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86606953648 Delta-E= -0.000528413835 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86606953648 IErMin=10 ErrMin= 5.94D-04 ErrMax= 5.94D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.692D-04 0.941D-04-0.151D-03-0.613D-02 0.167D-02-0.114D-01 Coeff-Com: -0.537D-02 0.157D+00 0.299D+00 0.566D+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 0.936D-04-0.150D-03-0.609D-02 0.166D-02-0.113D-01 Coeff: -0.534D-02 0.156D+00 0.297D+00 0.568D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.66D-03 DE=-5.28D-04 OVMax= 3.57D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86610642145 Delta-E= -0.000036884968 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86610642145 IErMin=11 ErrMin= 2.45D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.712D-04-0.147D-03 0.271D-03 0.134D-03 0.223D-03-0.234D-02 Coeff-Com: -0.225D-02-0.198D-01 0.933D-02 0.264D+00 0.751D+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: -0.710D-04-0.147D-03 0.271D-03 0.134D-03 0.223D-03-0.234D-02 Coeff: -0.224D-02-0.197D-01 0.931D-02 0.263D+00 0.752D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=1.15D-03 DE=-3.69D-05 OVMax= 1.97D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86611522065 Delta-E= -0.000008799202 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86611522065 IErMin=12 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.500D-05-0.479D-04 0.144D-03 0.958D-03-0.314D-03 0.968D-03 Coeff-Com: 0.795D-03-0.347D-01-0.477D-01-0.233D-01 0.266D+00 0.837D+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: -0.500D-05-0.478D-04 0.144D-03 0.956D-03-0.313D-03 0.967D-03 Coeff: 0.794D-03-0.346D-01-0.476D-01-0.233D-01 0.265D+00 0.838D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=8.33D-04 DE=-8.80D-06 OVMax= 2.03D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86611801929 Delta-E= -0.000002798636 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86611801929 IErMin=13 ErrMin= 9.39D-05 ErrMax= 9.39D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-05 0.337D-04-0.494D-04 0.291D-03-0.142D-03 0.555D-03 Coeff-Com: 0.306D-03-0.676D-02-0.222D-01-0.536D-01-0.782D-01 0.376D+00 Coeff-Com: 0.784D+00 Coeff: 0.981D-05 0.337D-04-0.494D-04 0.291D-03-0.142D-03 0.555D-03 Coeff: 0.306D-03-0.676D-02-0.222D-01-0.536D-01-0.782D-01 0.376D+00 Coeff: 0.784D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=4.70D-04 DE=-2.80D-06 OVMax= 7.09D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86611928786 Delta-E= -0.000001268567 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86611928786 IErMin=14 ErrMin= 5.53D-05 ErrMax= 5.53D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-05 0.184D-04-0.377D-04-0.639D-04 0.221D-04-0.154D-03 Coeff-Com: -0.416D-03 0.365D-02 0.160D-02-0.118D-01-0.455D-01-0.715D-01 Coeff-Com: 0.122D+00 0.100D+01 Coeff: 0.514D-05 0.184D-04-0.377D-04-0.639D-04 0.221D-04-0.154D-03 Coeff: -0.416D-03 0.365D-02 0.160D-02-0.118D-01-0.455D-01-0.715D-01 Coeff: 0.122D+00 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=3.03D-04 DE=-1.27D-06 OVMax= 4.89D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86611958398 Delta-E= -0.000000296121 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86611958398 IErMin=15 ErrMin= 4.29D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05-0.440D-05-0.436D-06-0.116D-03 0.702D-04-0.284D-03 Coeff-Com: -0.407D-03 0.387D-02 0.876D-02 0.922D-02 0.265D-02-0.183D+00 Coeff-Com: -0.226D+00 0.642D+00 0.743D+00 Coeff: -0.154D-05-0.440D-05-0.436D-06-0.116D-03 0.702D-04-0.284D-03 Coeff: -0.407D-03 0.387D-02 0.876D-02 0.922D-02 0.265D-02-0.183D+00 Coeff: -0.226D+00 0.642D+00 0.743D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=2.12D-04 DE=-2.96D-07 OVMax= 3.61D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86611971698 Delta-E= -0.000000132999 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86611971698 IErMin=16 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05-0.670D-05 0.119D-04-0.573D-04 0.124D-04-0.275D-04 Coeff-Com: 0.555D-04 0.114D-02 0.388D-02 0.706D-02 0.278D-02-0.549D-01 Coeff-Com: -0.932D-01-0.141D-01 0.221D+00 0.926D+00 Coeff: -0.167D-05-0.670D-05 0.119D-04-0.573D-04 0.124D-04-0.275D-04 Coeff: 0.555D-04 0.114D-02 0.388D-02 0.706D-02 0.278D-02-0.549D-01 Coeff: -0.932D-01-0.141D-01 0.221D+00 0.926D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.11D-04 DE=-1.33D-07 OVMax= 1.68D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86611974847 Delta-E= -0.000000031494 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86611974847 IErMin=17 ErrMin= 7.12D-06 ErrMax= 7.12D-06 EMaxC= 1.00D-01 BMatC= 7.40D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-06-0.180D-05 0.298D-05-0.259D-04-0.672D-05 0.504D-04 Coeff-Com: 0.169D-03 0.264D-03 0.238D-03 0.116D-02-0.414D-02 0.140D-01 Coeff-Com: 0.339D-01-0.168D+00-0.101D+00 0.346D+00 0.878D+00 Coeff: -0.592D-06-0.180D-05 0.298D-05-0.259D-04-0.672D-05 0.504D-04 Coeff: 0.169D-03 0.264D-03 0.238D-03 0.116D-02-0.414D-02 0.140D-01 Coeff: 0.339D-01-0.168D+00-0.101D+00 0.346D+00 0.878D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=5.99D-05 DE=-3.15D-08 OVMax= 7.57D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86611975511 Delta-E= -0.000000006641 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86611975511 IErMin=18 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 7.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-06 0.632D-06-0.687D-06-0.961D-05-0.611D-05 0.339D-04 Coeff-Com: 0.105D-03 0.529D-04-0.574D-03-0.839D-03-0.407D-02 0.221D-01 Coeff-Com: 0.454D-01-0.111D+00-0.123D+00 0.102D-01 0.619D+00 0.543D+00 Coeff: 0.330D-06 0.632D-06-0.687D-06-0.961D-05-0.611D-05 0.339D-04 Coeff: 0.105D-03 0.529D-04-0.574D-03-0.839D-03-0.407D-02 0.221D-01 Coeff: 0.454D-01-0.111D+00-0.123D+00 0.102D-01 0.619D+00 0.543D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=2.15D-05 DE=-6.64D-09 OVMax= 3.71D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86611975721 Delta-E= -0.000000002102 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86611975721 IErMin=19 ErrMin= 7.41D-07 ErrMax= 7.41D-07 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 4.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-06 0.582D-06-0.450D-06-0.244D-05-0.163D-05 0.437D-05 Coeff-Com: 0.226D-04 0.275D-04-0.209D-03-0.336D-03-0.103D-02 0.843D-02 Coeff-Com: 0.122D-01-0.265D-01-0.446D-01-0.403D-01 0.165D+00 0.278D+00 Coeff-Com: 0.650D+00 Coeff: 0.282D-06 0.582D-06-0.450D-06-0.244D-05-0.163D-05 0.437D-05 Coeff: 0.226D-04 0.275D-04-0.209D-03-0.336D-03-0.103D-02 0.843D-02 Coeff: 0.122D-01-0.265D-01-0.446D-01-0.403D-01 0.165D+00 0.278D+00 Coeff: 0.650D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.43D-06 DE=-2.10D-09 OVMax= 1.04D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86611975738 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611975738 IErMin=20 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-07 0.808D-07-0.994D-07-0.267D-06 0.259D-06-0.391D-05 Coeff-Com: -0.567D-05 0.159D-04 0.712D-05 0.769D-04 0.332D-03 0.576D-03 Coeff-Com: -0.272D-02 0.465D-02-0.291D-02-0.185D-01-0.182D-01 0.603D-01 Coeff-Com: 0.379D+00 0.597D+00 Coeff: -0.234D-07 0.808D-07-0.994D-07-0.267D-06 0.259D-06-0.391D-05 Coeff: -0.567D-05 0.159D-04 0.712D-05 0.769D-04 0.332D-03 0.576D-03 Coeff: -0.272D-02 0.465D-02-0.291D-02-0.185D-01-0.182D-01 0.603D-01 Coeff: 0.379D+00 0.597D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=1.86D-06 DE=-1.71D-10 OVMax= 4.47D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86611975744 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611975744 IErMin=20 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 8.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-08-0.315D-07 0.715D-06 0.444D-08-0.101D-06-0.283D-05 Coeff-Com: -0.138D-04-0.179D-04-0.406D-04 0.162D-03-0.238D-03-0.828D-03 Coeff-Com: 0.226D-02 0.278D-02-0.213D-02-0.165D-01-0.141D-01 0.138D-01 Coeff-Com: 0.171D+00 0.844D+00 Coeff: -0.869D-08-0.315D-07 0.715D-06 0.444D-08-0.101D-06-0.283D-05 Coeff: -0.138D-04-0.179D-04-0.406D-04 0.162D-03-0.238D-03-0.828D-03 Coeff: 0.226D-02 0.278D-02-0.213D-02-0.165D-01-0.141D-01 0.138D-01 Coeff: 0.171D+00 0.844D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=5.65D-07 DE=-5.78D-11 OVMax= 1.62D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86611975744 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611975744 IErMin=20 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 6.55D-13 BMatP= 4.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-07 0.328D-06 0.200D-08 0.192D-06-0.870D-06-0.579D-05 Coeff-Com: 0.173D-05-0.823D-06 0.238D-04-0.266D-03-0.264D-03 0.622D-03 Coeff-Com: 0.177D-02 0.171D-02-0.452D-02-0.131D-01-0.423D-01-0.182D-01 Coeff-Com: 0.292D+00 0.783D+00 Coeff: -0.199D-07 0.328D-06 0.200D-08 0.192D-06-0.870D-06-0.579D-05 Coeff: 0.173D-05-0.823D-06 0.238D-04-0.266D-03-0.264D-03 0.622D-03 Coeff: 0.177D-02 0.171D-02-0.452D-02-0.131D-01-0.423D-01-0.182D-01 Coeff: 0.292D+00 0.783D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=2.05D-07 DE=-3.18D-12 OVMax= 7.35D-07 SCF Done: E(UB+HF-LYP) = -1268.86611976 A.U. after 22 cycles Convg = 0.6651D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245695653757D+02 PE=-6.421032359349D+03 EE= 2.701898495509D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:22:30 2008, MaxMem= 1009254400 cpu: 1261.3 (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= 4345 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:22:52 2008, MaxMem= 1009254400 cpu: 43.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:23:02 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 12:24:16 2008, MaxMem= 1009254400 cpu: 249.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.27153031D+00-2.37968481D-04-3.94444798D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000264521 0.000270587 -0.000112192 2 47 -0.000033097 -0.000082551 -0.000023913 3 47 -0.000091327 -0.000037475 0.000076913 4 47 -0.000056062 0.000052003 -0.000104966 5 47 -0.000186681 -0.000042446 -0.000162952 6 47 0.000271304 0.000037789 0.000042034 7 47 -0.000183437 -0.000064681 0.000188220 8 7 0.000020239 -0.000262743 0.000159937 9 6 0.000124614 0.000445295 -0.000220945 10 6 -0.000602180 -0.000533400 0.000427659 11 6 0.000435333 0.000120696 -0.000163780 12 6 -0.000067205 0.000041837 -0.000066271 13 6 0.000032716 -0.000000510 -0.000001155 14 1 -0.000046624 -0.000028568 0.000004798 15 1 -0.000012460 -0.000136796 0.000014298 16 1 0.000159184 0.000210367 -0.000069405 17 1 0.000008323 -0.000047944 -0.000014847 18 1 -0.000037161 0.000058541 0.000026568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602180 RMS 0.000189784 Leave Link 716 at Wed Jul 16 12:24:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379440 RMS 0.000073903 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 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.69D+00 RLast= 1.11D-01 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00067 0.00139 0.00518 0.01245 0.01452 Eigenvalues --- 0.01817 0.01958 0.02009 0.02145 0.02235 Eigenvalues --- 0.02441 0.02518 0.03347 0.03617 0.05296 Eigenvalues --- 0.06138 0.07205 0.07333 0.07969 0.08779 Eigenvalues --- 0.08861 0.09478 0.09737 0.10335 0.11688 Eigenvalues --- 0.12169 0.12847 0.15997 0.16001 0.16013 Eigenvalues --- 0.16024 0.17997 0.21954 0.22063 0.23443 Eigenvalues --- 0.23934 0.24901 0.31334 0.35016 0.35179 Eigenvalues --- 0.35349 0.36269 0.36645 0.42733 0.43549 Eigenvalues --- 0.47522 0.50798 0.539191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.72849002D-06. Quartic linear search produced a step of -0.09884. Iteration 1 RMS(Cart)= 0.00541903 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31873 -0.00005 -0.00017 0.00100 0.00080 5.31954 R2 5.33249 -0.00008 -0.00016 -0.00112 -0.00125 5.33124 R3 5.31690 0.00022 0.00058 0.00003 0.00063 5.31753 R4 4.40757 -0.00011 0.00006 -0.00209 -0.00202 4.40555 R5 5.32907 -0.00003 0.00012 0.00027 0.00035 5.32942 R6 5.40244 -0.00005 0.00033 -0.00150 -0.00120 5.40123 R7 5.36488 -0.00004 -0.00018 0.00030 0.00010 5.36497 R8 5.40487 -0.00006 0.00024 -0.00120 -0.00099 5.40388 R9 5.32807 -0.00003 0.00013 -0.00180 -0.00168 5.32638 R10 5.53490 -0.00009 -0.00031 -0.00283 -0.00311 5.53180 R11 5.23643 -0.00002 0.00018 -0.00190 -0.00170 5.23473 R12 5.24458 -0.00022 -0.00028 -0.00203 -0.00229 5.24230 R13 5.53279 -0.00005 -0.00064 0.00120 0.00058 5.53338 R14 2.57023 0.00002 0.00003 -0.00002 0.00001 2.57024 R15 2.57058 0.00002 -0.00002 0.00010 0.00008 2.57065 R16 2.65566 -0.00019 -0.00004 -0.00014 -0.00018 2.65548 R17 2.05144 0.00003 0.00000 0.00003 0.00003 2.05147 R18 2.65901 0.00038 0.00006 0.00019 0.00025 2.65926 R19 2.05155 -0.00011 -0.00001 -0.00012 -0.00013 2.05141 R20 2.66052 -0.00007 -0.00003 -0.00002 -0.00004 2.66047 R21 2.05339 -0.00001 0.00000 -0.00001 -0.00001 2.05338 R22 2.65470 0.00006 0.00003 -0.00004 -0.00002 2.65468 R23 2.05119 0.00001 0.00000 0.00000 0.00000 2.05119 R24 2.05161 -0.00001 0.00000 -0.00002 -0.00001 2.05160 A1 2.09736 -0.00002 0.00004 -0.00040 -0.00040 2.09696 A2 2.08797 0.00000 -0.00024 0.00077 0.00053 2.08850 A3 2.09727 0.00002 0.00014 -0.00001 0.00014 2.09741 A4 2.12638 -0.00002 -0.00012 0.00037 0.00022 2.12660 A5 2.12394 0.00005 0.00014 0.00019 0.00036 2.12430 A6 2.09228 -0.00001 0.00012 0.00060 0.00068 2.09296 A7 3.03992 -0.00004 0.00117 0.00385 0.00501 3.04493 A8 2.09484 0.00005 0.00010 -0.00025 -0.00017 2.09467 A9 2.03281 -0.00003 -0.00004 -0.00050 -0.00054 2.03228 A10 3.03420 0.00000 0.00088 0.00125 0.00213 3.03633 A11 2.09602 -0.00004 -0.00021 -0.00025 -0.00046 2.09556 A12 2.07883 0.00000 0.00009 0.00143 0.00145 2.08028 A13 2.06726 0.00001 0.00014 0.00224 0.00231 2.06957 A14 2.13788 0.00001 0.00019 -0.00011 0.00004 2.13792 A15 2.06872 0.00002 0.00006 -0.00047 -0.00042 2.06830 A16 2.08282 -0.00004 0.00017 -0.00028 -0.00010 2.08272 A17 2.10512 -0.00003 -0.00009 -0.00003 -0.00012 2.10500 A18 2.10303 0.00003 0.00010 0.00008 0.00018 2.10321 A19 2.07496 0.00000 0.00000 -0.00005 -0.00005 2.07491 A20 2.13302 0.00007 0.00001 0.00013 0.00013 2.13315 A21 2.02997 -0.00005 -0.00002 -0.00006 -0.00008 2.02990 A22 2.12019 -0.00003 0.00001 -0.00006 -0.00005 2.12013 A23 2.07508 -0.00007 -0.00001 -0.00009 -0.00010 2.07498 A24 2.08892 0.00020 0.00008 0.00028 0.00037 2.08928 A25 2.11918 -0.00013 -0.00008 -0.00019 -0.00027 2.11892 A26 2.07519 0.00000 0.00000 0.00000 0.00001 2.07520 A27 2.10455 -0.00005 -0.00004 -0.00004 -0.00008 2.10447 A28 2.10344 0.00005 0.00003 0.00004 0.00007 2.10351 A29 2.07483 -0.00002 -0.00001 0.00002 0.00002 2.07484 A30 2.11775 0.00000 0.00001 -0.00006 -0.00005 2.11769 A31 2.09061 0.00002 -0.00001 0.00004 0.00003 2.09065 A32 2.13329 0.00001 0.00000 -0.00001 -0.00001 2.13328 A33 2.02970 -0.00004 0.00000 -0.00010 -0.00010 2.02960 A34 2.12020 0.00003 0.00000 0.00012 0.00011 2.12031 A35 3.14152 -0.00001 0.00004 0.00018 0.00021 3.14173 A36 3.14770 0.00001 -0.00158 -0.00043 -0.00201 3.14569 A37 3.13897 0.00000 -0.00013 0.00040 0.00027 3.13925 A38 3.20054 -0.00017 0.00127 -0.00229 -0.00101 3.19953 D1 2.99734 -0.00002 0.00330 0.00676 0.01006 3.00740 D2 -0.17556 0.00002 0.00321 0.00765 0.01086 -0.16470 D3 -0.14923 -0.00003 0.00414 0.00017 0.00431 -0.14492 D4 2.96105 0.00001 0.00405 0.00106 0.00512 2.96618 D5 0.12136 -0.00001 0.00056 -0.02136 -0.02080 0.10056 D6 -3.05689 0.00008 -0.00096 -0.00996 -0.01092 -3.06780 D7 0.09991 0.00002 -0.00298 0.01542 0.01244 0.11235 D8 -3.00484 -0.00007 -0.00144 0.00395 0.00250 -3.00233 D9 3.12018 -0.00003 0.00298 -0.00501 -0.00203 3.11815 D10 -0.03447 -0.00005 0.00330 -0.00478 -0.00148 -0.03595 D11 -0.05806 0.00006 0.00146 0.00638 0.00784 -0.05022 D12 3.07048 0.00004 0.00178 0.00661 0.00839 3.07887 D13 -0.24526 0.00002 0.00237 0.02298 0.02537 -0.21989 D14 0.14405 -0.00005 -0.00283 -0.01963 -0.02247 0.12159 D15 0.07667 0.00007 0.00042 0.01378 0.01419 0.09086 D16 -0.20248 -0.00005 0.00256 -0.01115 -0.00859 -0.21106 D17 3.12650 0.00006 0.00042 0.00057 0.00099 3.12749 D18 -0.01083 -0.00004 0.00026 -0.00020 0.00006 -0.01077 D19 -0.00224 0.00008 0.00010 0.00034 0.00045 -0.00180 D20 -3.13957 -0.00002 -0.00006 -0.00043 -0.00048 -3.14005 D21 -3.12648 -0.00003 -0.00045 -0.00032 -0.00077 -3.12725 D22 0.01486 -0.00003 -0.00050 -0.00029 -0.00079 0.01407 D23 0.00228 -0.00005 -0.00013 -0.00010 -0.00023 0.00205 D24 -3.13957 -0.00005 -0.00019 -0.00006 -0.00025 -3.13981 D25 0.00122 -0.00007 -0.00004 -0.00048 -0.00052 0.00070 D26 3.13857 0.00004 0.00016 0.00057 0.00073 3.13930 D27 3.13834 0.00004 0.00013 0.00032 0.00045 3.13879 D28 -0.00750 0.00014 0.00033 0.00138 0.00171 -0.00580 D29 -0.00020 0.00003 0.00000 0.00037 0.00037 0.00017 D30 -3.14137 0.00003 -0.00003 0.00024 0.00021 -3.14116 D31 -3.13747 -0.00008 -0.00020 -0.00070 -0.00091 -3.13837 D32 0.00455 -0.00008 -0.00023 -0.00083 -0.00107 0.00348 D33 0.00023 0.00000 -0.00003 -0.00014 -0.00017 0.00006 D34 -3.14050 -0.00002 -0.00003 -0.00032 -0.00035 -3.14085 D35 3.14140 0.00000 0.00001 -0.00001 -0.00001 3.14139 D36 0.00067 -0.00002 0.00000 -0.00019 -0.00018 0.00049 D37 -0.00129 0.00001 0.00010 0.00000 0.00010 -0.00120 D38 3.14057 0.00001 0.00015 -0.00003 0.00012 3.14068 D39 3.13945 0.00002 0.00010 0.00017 0.00027 3.13972 D40 -0.00187 0.00003 0.00015 0.00014 0.00029 -0.00158 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.037319 0.001800 NO RMS Displacement 0.005418 0.001200 NO Predicted change in Energy=-2.918203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:24:37 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 0.054062 -0.031655 0.002568 2 47 0 0.010166 -0.165186 2.814034 3 47 0 2.475484 -0.039656 1.450206 4 47 0 2.405178 -0.449041 4.347886 5 47 0 -0.034497 -0.288239 5.650036 6 47 0 -2.437511 -0.036504 4.287022 7 47 0 -2.405707 -0.170463 1.362123 8 7 0 0.099941 0.144604 -2.321623 9 6 0 -1.054356 0.123051 -3.040673 10 6 0 -1.067325 0.243425 -4.440667 11 6 0 0.155310 0.390395 -5.121715 12 6 0 1.350319 0.411682 -4.377689 13 6 0 1.281840 0.285389 -2.980256 14 1 0 0.177213 0.486143 -6.203867 15 1 0 -1.972769 0.010397 -2.472925 16 1 0 -2.012517 0.218798 -4.974003 17 1 0 2.315078 0.523766 -4.862320 18 1 0 2.176618 0.295471 -2.365500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.814977 0.000000 3 Ag 2.821171 2.820208 0.000000 4 Ag 4.958200 2.858209 2.927301 0.000000 5 Ag 5.653987 2.839022 4.899016 2.770101 0.000000 6 Ag 4.956259 2.859611 5.673187 4.860610 2.774105 7 Ag 2.813915 2.818601 4.883737 5.668950 4.901296 8 N 2.331317 5.145775 4.461373 7.081588 7.984533 9 C 3.242506 5.957674 5.714389 8.178415 8.760005 10 C 4.590808 7.345654 6.879973 9.475044 10.157347 11 C 5.142631 7.956497 6.982714 9.769335 10.794776 12 C 4.589497 7.338233 5.952652 8.831151 10.147062 13 C 3.241172 5.949283 4.599938 7.450029 8.748927 14 H 6.229216 9.042935 8.008955 10.824874 11.881057 15 H 3.199668 5.649318 5.931308 8.117941 8.356349 16 H 5.394417 8.055570 7.840881 10.337294 10.818495 17 H 5.393313 8.044481 6.339650 9.261877 10.802290 18 H 3.196874 5.633231 3.842036 6.758409 8.335379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928137 0.000000 8 N 7.081359 4.466266 0.000000 9 C 7.458799 4.614858 1.360111 0.000000 10 C 8.839023 5.969501 2.421286 1.405219 0.000000 11 C 9.768792 6.993821 2.811404 2.421880 1.407219 12 C 9.467087 6.884190 2.421194 2.766475 2.424311 13 C 8.170098 5.715073 1.360331 2.342609 2.766431 14 H 10.824449 8.021647 3.898005 3.413854 2.171788 15 H 6.776065 3.863643 2.082554 1.085592 2.178564 16 H 9.274285 6.360237 3.391622 2.159862 1.085560 17 H 10.325282 7.842924 3.392010 3.851240 3.420092 18 H 8.102866 5.925367 2.082612 3.305266 3.851260 11 12 13 14 15 11 C 0.000000 12 C 1.407862 0.000000 13 C 2.421971 1.404798 0.000000 14 H 1.086601 2.171785 3.413528 0.000000 15 H 3.418949 3.851243 3.305372 4.332285 0.000000 16 H 2.179619 3.420740 3.851266 2.525660 2.510060 17 H 2.179374 1.085444 2.160224 2.524209 4.935421 18 H 3.419272 2.178344 1.085659 4.332095 4.160555 16 17 18 16 H 0.000000 17 H 4.339764 0.000000 18 H 4.935486 2.511056 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 -2.099069 0.004647 0.035217 2 47 0 0.715734 0.000287 0.004201 3 47 0 -0.695791 -2.439096 -0.098701 4 47 0 2.221635 -2.425176 0.141135 5 47 0 3.554429 -0.003444 -0.038697 6 47 0 2.221063 2.426500 -0.153432 7 47 0 -0.691131 2.438227 0.151490 8 7 0 -4.430033 0.000274 -0.005108 9 6 0 -5.126402 1.165056 0.085750 10 6 0 -6.530598 1.203356 0.048238 11 6 0 -7.240239 -0.004273 -0.087065 12 6 0 -6.519633 -1.210155 -0.180080 13 6 0 -5.116230 -1.167145 -0.134600 14 1 0 -8.326353 -0.006516 -0.119506 15 1 0 -4.537148 2.071242 0.186333 16 1 0 -7.045056 2.156075 0.126340 17 1 0 -7.026697 -2.164011 -0.286069 18 1 0 -4.518776 -2.071130 -0.201792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925383 0.0871626 0.0601350 Leave Link 202 at Wed Jul 16 12:24:48 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 1825.9063326241 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 12:24:59 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= 4345 LenP2D= 18259. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:25:16 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:25:27 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= 0.7574 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= 10069.6817402293 Leave Link 401 at Wed Jul 16 12:25:47 2008, MaxMem= 1009254400 cpu: 37.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86606455378 DIIS: error= 6.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86606455378 IErMin= 1 ErrMin= 6.44D-04 ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 7.75D-05 BMatP= 7.75D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=4.51D-03 OVMax= 2.50D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86612315581 Delta-E= -0.000058602026 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86612315581 IErMin= 2 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 7.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-01 0.109D+01 Coeff: -0.918D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.04D-04 DE=-5.86D-05 OVMax= 6.47D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86612399416 Delta-E= -0.000000838355 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86612399416 IErMin= 3 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-01 0.460D+00 0.583D+00 Coeff: -0.429D-01 0.460D+00 0.583D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=1.21D-04 DE=-8.38D-07 OVMax= 2.15D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86612406355 Delta-E= -0.000000069385 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86612406355 IErMin= 4 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.766D-01 0.359D+00 0.573D+00 Coeff: -0.868D-02 0.766D-01 0.359D+00 0.573D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=5.35D-05 DE=-6.94D-08 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86612409356 Delta-E= -0.000000030010 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86612409356 IErMin= 5 ErrMin= 7.26D-06 ErrMax= 7.26D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.240D-02 0.162D+00 0.362D+00 0.475D+00 Coeff: -0.125D-02 0.240D-02 0.162D+00 0.362D+00 0.475D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=2.14D-05 DE=-3.00D-08 OVMax= 6.76D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86612409963 Delta-E= -0.000000006070 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86612409963 IErMin= 6 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-03-0.114D-01 0.222D-01 0.847D-01 0.239D+00 0.665D+00 Coeff: 0.731D-03-0.114D-01 0.222D-01 0.847D-01 0.239D+00 0.665D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=7.22D-06 DE=-6.07D-09 OVMax= 4.15D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86612410012 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86612410012 IErMin= 7 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.779D-02-0.944D-02 0.403D-03 0.877D-01 0.428D+00 Coeff-Com: 0.500D+00 Coeff: 0.650D-03-0.779D-02-0.944D-02 0.403D-03 0.877D-01 0.428D+00 Coeff: 0.500D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.57D-06 DE=-4.92D-10 OVMax= 1.98D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86612410033 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86612410033 IErMin= 8 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.207D-02-0.822D-02-0.141D-01 0.812D-02 0.108D+00 Coeff-Com: 0.243D+00 0.666D+00 Coeff: 0.213D-03-0.207D-02-0.822D-02-0.141D-01 0.812D-02 0.108D+00 Coeff: 0.243D+00 0.666D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=3.84D-06 DE=-2.11D-10 OVMax= 1.81D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86612410038 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86612410038 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 3.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.188D-02-0.119D-02-0.909D-02-0.314D-01-0.104D+00 Coeff-Com: -0.507D-01 0.435D+00 0.759D+00 Coeff: -0.127D-03 0.188D-02-0.119D-02-0.909D-02-0.314D-01-0.104D+00 Coeff: -0.507D-01 0.435D+00 0.759D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=2.37D-06 DE=-5.09D-11 OVMax= 1.82D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86612410042 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86612410042 IErMin=10 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.143D-02 0.697D-03-0.267D-02-0.184D-01-0.756D-01 Coeff-Com: -0.803D-01 0.126D+00 0.454D+00 0.596D+00 Coeff: -0.110D-03 0.143D-02 0.697D-03-0.267D-02-0.184D-01-0.756D-01 Coeff: -0.803D-01 0.126D+00 0.454D+00 0.596D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=1.66D-06 DE=-3.18D-11 OVMax= 8.61D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86612410044 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86612410044 IErMin=11 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 9.09D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-06-0.732D-04 0.716D-03 0.162D-02 0.383D-02 0.514D-02 Coeff-Com: -0.154D-01-0.926D-01-0.910D-01 0.260D+00 0.928D+00 Coeff: -0.588D-06-0.732D-04 0.716D-03 0.162D-02 0.383D-02 0.514D-02 Coeff: -0.154D-01-0.926D-01-0.910D-01 0.260D+00 0.928D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.04D-06 DE=-2.64D-11 OVMax= 8.08D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86612410043 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86612410044 IErMin=12 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 9.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.626D-03 0.144D-03 0.201D-02 0.994D-02 0.343D-01 Coeff-Com: 0.217D-01-0.106D+00-0.239D+00-0.697D-01 0.576D+00 0.771D+00 Coeff: 0.437D-04-0.626D-03 0.144D-03 0.201D-02 0.994D-02 0.343D-01 Coeff: 0.217D-01-0.106D+00-0.239D+00-0.697D-01 0.576D+00 0.771D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=8.16D-07 DE= 7.28D-12 OVMax= 5.56D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86612410045 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612410045 IErMin=13 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 6.55D-14 BMatP= 3.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.288D-03-0.130D-03 0.556D-03 0.390D-02 0.158D-01 Coeff-Com: 0.141D-01-0.293D-01-0.915D-01-0.103D+00 0.328D-01 0.364D+00 Coeff-Com: 0.793D+00 Coeff: 0.217D-04-0.288D-03-0.130D-03 0.556D-03 0.390D-02 0.158D-01 Coeff: 0.141D-01-0.293D-01-0.915D-01-0.103D+00 0.328D-01 0.364D+00 Coeff: 0.793D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=3.27D-07 DE=-1.32D-11 OVMax= 2.41D-06 SCF Done: E(UB+HF-LYP) = -1268.86612410 A.U. after 13 cycles Convg = 0.8609D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245695878303D+02 PE=-6.421446320412D+03 EE= 2.702104275857D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:29:20 2008, MaxMem= 1009254400 cpu: 805.9 (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= 4345 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:29:42 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:29:53 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 12:31:06 2008, MaxMem= 1009254400 cpu: 249.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27361260D+00 6.41376767D-04-4.08402159D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000217392 0.000229251 -0.000034483 2 47 0.000000182 -0.000094608 -0.000057561 3 47 -0.000056693 -0.000008480 0.000057230 4 47 0.000018762 0.000018031 -0.000078201 5 47 -0.000168172 -0.000015784 -0.000094432 6 47 0.000175231 0.000029775 0.000019549 7 47 -0.000203145 -0.000045357 0.000158967 8 7 0.000062254 -0.000208101 0.000070313 9 6 0.000059415 0.000333996 -0.000165822 10 6 -0.000439916 -0.000385368 0.000335262 11 6 0.000347145 0.000080951 -0.000120807 12 6 -0.000057252 0.000027502 -0.000078229 13 6 -0.000000323 -0.000005934 0.000031292 14 1 -0.000040582 -0.000024414 0.000002916 15 1 -0.000006925 -0.000104648 0.000012326 16 1 0.000108292 0.000156266 -0.000067096 17 1 0.000008659 -0.000036313 -0.000007947 18 1 -0.000024326 0.000053236 0.000016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439916 RMS 0.000144390 Leave Link 716 at Wed Jul 16 12:31:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290744 RMS 0.000057802 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 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.49D+00 RLast= 5.12D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00071 0.00110 0.00488 0.01241 0.01406 Eigenvalues --- 0.01819 0.01962 0.02009 0.02148 0.02240 Eigenvalues --- 0.02447 0.02525 0.03198 0.03495 0.05026 Eigenvalues --- 0.05810 0.07027 0.07303 0.07894 0.08577 Eigenvalues --- 0.08903 0.09465 0.09987 0.10214 0.11216 Eigenvalues --- 0.12064 0.12862 0.15994 0.16001 0.16016 Eigenvalues --- 0.16039 0.17116 0.21673 0.22027 0.23407 Eigenvalues --- 0.23964 0.24887 0.31093 0.35015 0.35177 Eigenvalues --- 0.35349 0.36027 0.36393 0.42710 0.43520 Eigenvalues --- 0.47107 0.50673 0.525471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.70912393D-06. Quartic linear search produced a step of 1.26730. Iteration 1 RMS(Cart)= 0.00525892 RMS(Int)= 0.00006029 Iteration 2 RMS(Cart)= 0.00003128 RMS(Int)= 0.00004979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31954 -0.00006 0.00102 -0.00048 0.00045 5.31998 R2 5.33124 -0.00005 -0.00158 -0.00083 -0.00232 5.32892 R3 5.31753 0.00020 0.00080 0.00120 0.00208 5.31961 R4 4.40555 -0.00004 -0.00256 -0.00007 -0.00263 4.40292 R5 5.32942 -0.00002 0.00045 0.00010 0.00044 5.32986 R6 5.40123 -0.00001 -0.00153 -0.00097 -0.00260 5.39863 R7 5.36497 -0.00003 0.00012 -0.00133 -0.00128 5.36369 R8 5.40388 -0.00002 -0.00125 -0.00041 -0.00173 5.40216 R9 5.32638 0.00001 -0.00213 0.00002 -0.00218 5.32420 R10 5.53180 -0.00006 -0.00394 0.00002 -0.00381 5.52798 R11 5.23473 0.00002 -0.00215 0.00062 -0.00144 5.23330 R12 5.24230 -0.00016 -0.00290 -0.00034 -0.00316 5.23913 R13 5.53338 -0.00006 0.00074 0.00006 0.00087 5.53425 R14 2.57024 0.00004 0.00001 0.00005 0.00007 2.57030 R15 2.57065 0.00000 0.00010 -0.00003 0.00007 2.57072 R16 2.65548 -0.00014 -0.00023 -0.00005 -0.00028 2.65520 R17 2.05147 0.00002 0.00004 0.00001 0.00006 2.05153 R18 2.65926 0.00029 0.00031 0.00014 0.00045 2.65971 R19 2.05141 -0.00006 -0.00017 0.00006 -0.00011 2.05130 R20 2.66047 -0.00006 -0.00005 -0.00005 -0.00011 2.66036 R21 2.05338 -0.00001 -0.00001 0.00000 -0.00001 2.05337 R22 2.65468 0.00006 -0.00002 0.00004 0.00002 2.65470 R23 2.05119 0.00001 0.00001 0.00001 0.00001 2.05120 R24 2.05160 -0.00001 -0.00002 0.00000 -0.00002 2.05158 A1 2.09696 -0.00001 -0.00051 0.00008 -0.00059 2.09637 A2 2.08850 0.00000 0.00068 0.00057 0.00124 2.08974 A3 2.09741 0.00001 0.00018 -0.00056 -0.00038 2.09703 A4 2.12660 -0.00001 0.00028 -0.00010 0.00009 2.12669 A5 2.12430 0.00003 0.00045 -0.00034 0.00011 2.12441 A6 2.09296 0.00000 0.00086 -0.00019 0.00059 2.09355 A7 3.04493 -0.00005 0.00634 -0.00483 0.00147 3.04640 A8 2.09467 0.00004 -0.00022 0.00016 -0.00010 2.09457 A9 2.03228 -0.00002 -0.00068 0.00047 -0.00022 2.03206 A10 3.03633 0.00001 0.00270 -0.00186 0.00083 3.03716 A11 2.09556 -0.00004 -0.00058 0.00003 -0.00054 2.09501 A12 2.08028 0.00000 0.00184 -0.00031 0.00133 2.08161 A13 2.06957 0.00000 0.00293 -0.00077 0.00196 2.07153 A14 2.13792 0.00001 0.00005 -0.00003 -0.00011 2.13781 A15 2.06830 0.00002 -0.00053 -0.00030 -0.00092 2.06738 A16 2.08272 -0.00004 -0.00013 -0.00100 -0.00123 2.08150 A17 2.10500 -0.00003 -0.00016 0.00004 -0.00011 2.10489 A18 2.10321 0.00003 0.00023 -0.00005 0.00018 2.10339 A19 2.07491 0.00001 -0.00006 0.00001 -0.00005 2.07486 A20 2.13315 0.00004 0.00017 0.00000 0.00017 2.13332 A21 2.02990 -0.00003 -0.00010 -0.00004 -0.00014 2.02976 A22 2.12013 -0.00001 -0.00007 0.00004 -0.00003 2.12011 A23 2.07498 -0.00005 -0.00012 -0.00003 -0.00015 2.07483 A24 2.08928 0.00015 0.00046 0.00020 0.00066 2.08995 A25 2.11892 -0.00011 -0.00034 -0.00017 -0.00051 2.11841 A26 2.07520 0.00000 0.00001 0.00002 0.00003 2.07523 A27 2.10447 -0.00004 -0.00010 -0.00009 -0.00019 2.10428 A28 2.10351 0.00004 0.00009 0.00007 0.00016 2.10367 A29 2.07484 -0.00001 0.00002 -0.00002 0.00001 2.07485 A30 2.11769 0.00000 -0.00007 0.00002 -0.00005 2.11765 A31 2.09065 0.00001 0.00004 0.00000 0.00004 2.09069 A32 2.13328 0.00001 -0.00001 0.00001 0.00000 2.13328 A33 2.02960 -0.00003 -0.00013 -0.00001 -0.00014 2.02945 A34 2.12031 0.00002 0.00014 0.00000 0.00014 2.12045 A35 3.14173 -0.00001 0.00026 -0.00020 0.00001 3.14174 A36 3.14569 0.00002 -0.00254 0.00504 0.00250 3.14819 A37 3.13925 0.00000 0.00035 0.00057 0.00092 3.14017 A38 3.19953 -0.00016 -0.00128 -0.00517 -0.00645 3.19308 D1 3.00740 -0.00002 0.01274 -0.00753 0.00521 3.01260 D2 -0.16470 0.00002 0.01377 -0.00553 0.00823 -0.15647 D3 -0.14492 -0.00003 0.00547 -0.01147 -0.00600 -0.15092 D4 2.96618 0.00001 0.00649 -0.00948 -0.00298 2.96319 D5 0.10056 0.00000 -0.02636 -0.00076 -0.02712 0.07344 D6 -3.06780 0.00008 -0.01384 0.00355 -0.01029 -3.07809 D7 0.11235 0.00002 0.01577 0.00860 0.02435 0.13670 D8 -3.00233 -0.00006 0.00317 0.00425 0.00742 -2.99492 D9 3.11815 -0.00003 -0.00257 -0.00667 -0.00924 3.10891 D10 -0.03595 -0.00004 -0.00187 -0.00628 -0.00816 -0.04411 D11 -0.05022 0.00005 0.00994 -0.00235 0.00760 -0.04262 D12 3.07887 0.00004 0.01063 -0.00196 0.00868 3.08755 D13 -0.21989 0.00000 0.03215 -0.00722 0.02499 -0.19490 D14 0.12159 -0.00002 -0.02847 0.00728 -0.02122 0.10037 D15 0.09086 0.00005 0.01798 0.00057 0.01852 0.10938 D16 -0.21106 -0.00004 -0.01088 -0.00864 -0.01950 -0.23057 D17 3.12749 0.00005 0.00125 0.00073 0.00198 3.12947 D18 -0.01077 -0.00003 0.00008 0.00013 0.00021 -0.01056 D19 -0.00180 0.00006 0.00057 0.00035 0.00092 -0.00088 D20 -3.14005 -0.00002 -0.00061 -0.00025 -0.00085 -3.14091 D21 -3.12725 -0.00003 -0.00098 -0.00084 -0.00182 -3.12907 D22 0.01407 -0.00003 -0.00100 -0.00055 -0.00155 0.01252 D23 0.00205 -0.00004 -0.00029 -0.00046 -0.00076 0.00129 D24 -3.13981 -0.00004 -0.00032 -0.00018 -0.00049 -3.14031 D25 0.00070 -0.00005 -0.00066 0.00004 -0.00062 0.00008 D26 3.13930 0.00002 0.00093 -0.00005 0.00088 3.14018 D27 3.13879 0.00003 0.00057 0.00067 0.00124 3.14003 D28 -0.00580 0.00011 0.00216 0.00058 0.00274 -0.00306 D29 0.00017 0.00002 0.00047 -0.00032 0.00015 0.00032 D30 -3.14116 0.00002 0.00026 -0.00012 0.00014 -3.14102 D31 -3.13837 -0.00006 -0.00115 -0.00023 -0.00138 -3.13975 D32 0.00348 -0.00006 -0.00135 -0.00003 -0.00138 0.00209 D33 0.00006 0.00000 -0.00021 0.00022 0.00000 0.00006 D34 -3.14085 -0.00001 -0.00044 0.00019 -0.00025 -3.14110 D35 3.14139 0.00000 -0.00001 0.00002 0.00001 3.14140 D36 0.00049 -0.00001 -0.00023 -0.00001 -0.00025 0.00024 D37 -0.00120 0.00001 0.00013 0.00018 0.00030 -0.00089 D38 3.14068 0.00001 0.00015 -0.00012 0.00003 3.14071 D39 3.13972 0.00002 0.00035 0.00021 0.00055 3.14028 D40 -0.00158 0.00002 0.00037 -0.00009 0.00028 -0.00131 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.030820 0.001800 NO RMS Displacement 0.005258 0.001200 NO Predicted change in Energy=-2.874491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:31:28 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 0.055948 -0.026597 0.002074 2 47 0 0.009829 -0.167670 2.813374 3 47 0 2.475981 -0.055965 1.449369 4 47 0 2.403830 -0.437569 4.348756 5 47 0 -0.037100 -0.291209 5.648638 6 47 0 -2.436914 -0.029464 4.285276 7 47 0 -2.404333 -0.184067 1.360943 8 7 0 0.100762 0.148538 -2.320825 9 6 0 -1.053942 0.126256 -3.039267 10 6 0 -1.067763 0.243623 -4.439361 11 6 0 0.154774 0.389073 -5.121403 12 6 0 1.350118 0.411674 -4.378063 13 6 0 1.282345 0.288186 -2.980336 14 1 0 0.175967 0.482635 -6.203755 15 1 0 -1.971974 0.013732 -2.470820 16 1 0 -2.012988 0.219402 -4.972539 17 1 0 2.314643 0.522419 -4.863480 18 1 0 2.177346 0.299377 -2.365942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815214 0.000000 3 Ag 2.819944 2.820442 0.000000 4 Ag 4.957327 2.856831 2.925282 0.000000 5 Ag 5.653526 2.838342 4.899467 2.769341 0.000000 6 Ag 4.955824 2.858697 5.672708 4.858331 2.772431 7 Ag 2.815014 2.817447 4.882796 5.666544 4.898939 8 N 2.329923 5.144730 4.460700 7.080321 7.982776 9 C 3.241138 5.955788 5.713266 8.176611 8.757165 10 C 4.589346 7.343877 6.879318 9.473488 10.154606 11 C 5.141261 7.955605 6.982915 9.768597 10.793209 12 C 4.588307 7.338173 5.953589 8.831132 10.146583 13 C 3.240048 5.949300 4.600597 7.449835 8.748475 14 H 6.227844 9.042074 8.009398 10.824307 11.879539 15 H 3.198328 5.646517 5.929337 8.115291 8.352384 16 H 5.393309 8.053698 7.840125 10.335687 10.815463 17 H 5.392285 8.045027 6.341341 9.262549 10.802652 18 H 3.195949 5.633966 3.843442 6.758813 8.335829 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928599 0.000000 8 N 7.078987 4.465595 0.000000 9 C 7.455589 4.613210 1.360145 0.000000 10 C 8.835635 5.967651 2.421299 1.405072 0.000000 11 C 9.766147 6.992734 2.811408 2.421849 1.407456 12 C 9.465182 6.883822 2.421232 2.766468 2.424490 13 C 8.168410 5.715008 1.360366 2.342633 2.766540 14 H 10.821699 8.020417 3.898002 3.413746 2.171883 15 H 6.772214 3.861148 2.082523 1.085623 2.178440 16 H 9.270857 6.358374 3.391835 2.160089 1.085502 17 H 10.323837 7.842914 3.392072 3.851241 3.420274 18 H 8.101743 5.925806 2.082544 3.305232 3.851351 11 12 13 14 15 11 C 0.000000 12 C 1.407804 0.000000 13 C 2.421933 1.404807 0.000000 14 H 1.086595 2.171823 3.413548 0.000000 15 H 3.418995 3.851263 3.305377 4.332242 0.000000 16 H 2.179482 3.420651 3.851340 2.525214 2.510494 17 H 2.179298 1.085450 2.160262 2.524254 4.935450 18 H 3.419270 2.178428 1.085648 4.332194 4.160462 16 17 18 16 H 0.000000 17 H 4.339597 0.000000 18 H 4.935549 2.511233 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 -2.099356 -0.003588 -0.027656 2 47 0 0.715772 -0.000393 -0.005745 3 47 0 -0.695844 2.439736 0.083724 4 47 0 2.221586 2.424188 -0.129895 5 47 0 3.553820 0.001958 0.035045 6 47 0 2.220286 -2.425430 0.160943 7 47 0 -0.690323 -2.436822 -0.162962 8 7 0 -4.428925 -0.000947 0.012850 9 6 0 -5.124326 -1.166337 -0.078141 10 6 0 -6.528400 -1.205846 -0.042894 11 6 0 -7.239245 0.001508 0.091013 12 6 0 -6.519730 1.207920 0.184720 13 6 0 -5.116219 1.165979 0.141326 14 1 0 -8.325402 0.002760 0.121829 15 1 0 -4.534163 -2.071969 -0.178712 16 1 0 -7.042471 -2.158777 -0.120148 17 1 0 -7.027734 2.161422 0.289436 18 1 0 -4.519438 2.070350 0.209137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926471 0.0871898 0.0601581 Leave Link 202 at Wed Jul 16 12:31:39 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 1826.2604082325 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 12:31:50 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= 4347 LenP2D= 18264. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:32:07 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:32:18 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= 0.7669 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= 10069.2316405498 Leave Link 401 at Wed Jul 16 12:32:38 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1262.98295522514 DIIS: error= 1.20D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1262.98295522514 IErMin= 1 ErrMin= 1.20D-01 ErrMax= 1.20D-01 EMaxC= 1.00D-01 BMatC= 5.83D+00 BMatP= 5.83D+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=2.69D-02 MaxDP=7.34D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47004718391 Delta-E= -4.487091958772 Rises=F Damp=F DIIS: error= 1.55D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47004718391 IErMin= 1 ErrMin= 1.20D-01 ErrMax= 1.55D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 5.83D+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= -0.272 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.12D-01 DE=-4.49D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.54182325306 Delta-E= 6.928223930853 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47004718391 IErMin= 3 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.83D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.87D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13003085049 Delta-E= -7.588207597435 Rises=F Damp=F DIIS: error= 5.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13003085049 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.24D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 5.83D+00 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.116D+00 0.293D+00 0.730D-01 0.519D+00 Coeff-En: 0.000D+00 0.265D+00 0.225D-01 0.713D+00 Coeff: 0.551D-01 0.278D+00 0.466D-01 0.620D+00 Gap= -0.154 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.91D-03 MaxDP=2.66D-01 DE=-7.59D+00 OVMax= 9.07D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.97535241997 Delta-E= 0.154678430527 Rises=F Damp=F DIIS: error= 6.78D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13003085049 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 6.78D-02 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.421D-01 0.956D-01-0.718D-01 0.515D+00 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.540D+00 0.460D+00 Coeff: 0.136D-01 0.308D-01-0.231D-01 0.532D+00 0.447D+00 Gap= 0.008 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.06D-03 MaxDP=2.72D-01 DE= 1.55D-01 OVMax= 4.66D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.72596660014 Delta-E= -0.750614180177 Rises=F Damp=F DIIS: error= 4.58D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.72596660014 IErMin= 6 ErrMin= 4.58D-02 ErrMax= 4.58D-02 EMaxC= 1.00D-01 BMatC= 5.44D-01 BMatP= 2.37D+00 IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.115D-01 0.146D-01-0.292D-01 0.320D+00 0.273D+00 0.410D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.627D-01 0.571D-01 0.880D+00 Coeff: 0.621D-02 0.791D-02-0.159D-01 0.202D+00 0.174D+00 0.625D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.54D-03 MaxDP=2.27D-01 DE=-7.51D-01 OVMax= 2.29D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.74006906051 Delta-E= -0.014102460363 Rises=F Damp=F DIIS: error= 4.80D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.74006906051 IErMin= 6 ErrMin= 4.58D-02 ErrMax= 4.80D-02 EMaxC= 1.00D-01 BMatC= 4.60D-01 BMatP= 5.44D-01 IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 Coeff-Com: -0.296D-02-0.239D-02-0.179D-02 0.648D-01-0.129D-01 0.472D+00 Coeff-Com: 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.479D+00 Coeff-En: 0.521D+00 Coeff: -0.160D-02-0.130D-02-0.971D-03 0.351D-01-0.701D-02 0.475D+00 Coeff: 0.500D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=1.05D-01 DE=-1.41D-02 OVMax= 1.22D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86232902349 Delta-E= -0.122259962987 Rises=F Damp=F DIIS: error= 5.58D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86232902349 IErMin= 8 ErrMin= 5.58D-03 ErrMax= 5.58D-03 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 4.60D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02 Coeff-Com: -0.349D-03 0.350D-03-0.239D-03-0.907D-02-0.113D-01 0.178D+00 Coeff-Com: 0.236D+00 0.607D+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: -0.329D-03 0.330D-03-0.226D-03-0.856D-02-0.106D-01 0.168D+00 Coeff: 0.223D+00 0.629D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=1.34D-02 DE=-1.22D-01 OVMax= 3.57D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86548602181 Delta-E= -0.003156998318 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86548602181 IErMin= 9 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.252D-04 0.871D-03-0.112D-02-0.135D-01 0.166D-02-0.944D-03 Coeff-Com: 0.193D-01 0.395D+00 0.598D+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 0.127D+00 0.873D+00 Coeff: 0.247D-04 0.857D-03-0.111D-02-0.132D-01 0.164D-02-0.928D-03 Coeff: 0.189D-01 0.391D+00 0.603D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=5.00D-03 DE=-3.16D-03 OVMax= 1.23D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86607793335 Delta-E= -0.000591911543 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86607793335 IErMin=10 ErrMin= 6.36D-04 ErrMax= 6.36D-04 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 Coeff-Com: 0.476D-04 0.122D-03-0.240D-03-0.638D-02 0.170D-02-0.106D-01 Coeff-Com: -0.377D-02 0.155D+00 0.294D+00 0.570D+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: 0.473D-04 0.121D-03-0.239D-03-0.634D-02 0.169D-02-0.105D-01 Coeff: -0.375D-02 0.154D+00 0.293D+00 0.573D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=1.75D-03 DE=-5.92D-04 OVMax= 3.69D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86611439417 Delta-E= -0.000036460818 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86611439417 IErMin=11 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.181D-04-0.140D-03 0.265D-03-0.544D-04 0.318D-03-0.319D-02 Coeff-Com: -0.310D-02-0.119D-01 0.212D-01 0.286D+00 0.710D+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: -0.180D-04-0.140D-03 0.265D-03-0.543D-04 0.317D-03-0.318D-02 Coeff: -0.309D-02-0.118D-01 0.212D-01 0.286D+00 0.711D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=1.10D-03 DE=-3.65D-05 OVMax= 1.91D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86612331683 Delta-E= -0.000008922658 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86612331683 IErMin=12 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.335D-05-0.467D-04 0.156D-03 0.931D-03-0.317D-03 0.721D-03 Coeff-Com: 0.472D-03-0.315D-01-0.437D-01-0.212D-01 0.234D+00 0.860D+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: -0.335D-05-0.466D-04 0.156D-03 0.929D-03-0.317D-03 0.720D-03 Coeff: 0.471D-03-0.314D-01-0.436D-01-0.211D-01 0.234D+00 0.860D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=8.36D-04 DE=-8.92D-06 OVMax= 2.02D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612614904 Delta-E= -0.000002832210 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612614904 IErMin=13 ErrMin= 8.39D-05 ErrMax= 8.39D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-05 0.272D-04-0.428D-04 0.345D-03-0.160D-03 0.737D-03 Coeff-Com: 0.510D-03-0.821D-02-0.246D-01-0.579D-01-0.740D-01 0.387D+00 Coeff-Com: 0.776D+00 Coeff: 0.712D-05 0.272D-04-0.428D-04 0.345D-03-0.160D-03 0.737D-03 Coeff: 0.510D-03-0.821D-02-0.246D-01-0.579D-01-0.740D-01 0.387D+00 Coeff: 0.776D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=4.53D-04 DE=-2.83D-06 OVMax= 7.28D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86612742144 Delta-E= -0.000001272398 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86612742144 IErMin=14 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-06 0.225D-04-0.425D-04-0.253D-04 0.741D-06 0.606D-05 Coeff-Com: -0.246D-03 0.253D-02-0.913D-03-0.182D-01-0.511D-01-0.374D-01 Coeff-Com: 0.207D+00 0.898D+00 Coeff: -0.436D-06 0.225D-04-0.425D-04-0.253D-04 0.741D-06 0.606D-05 Coeff: -0.246D-03 0.253D-02-0.913D-03-0.182D-01-0.511D-01-0.374D-01 Coeff: 0.207D+00 0.898D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=2.91D-04 DE=-1.27D-06 OVMax= 4.98D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86612772118 Delta-E= -0.000000299746 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86612772118 IErMin=15 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-06-0.226D-05-0.515D-05-0.127D-03 0.757D-04-0.300D-03 Coeff-Com: -0.445D-03 0.426D-02 0.967D-02 0.110D-01 0.311D-02-0.197D+00 Coeff-Com: -0.219D+00 0.590D+00 0.799D+00 Coeff: -0.819D-06-0.226D-05-0.515D-05-0.127D-03 0.757D-04-0.300D-03 Coeff: -0.445D-03 0.426D-02 0.967D-02 0.110D-01 0.311D-02-0.197D+00 Coeff: -0.219D+00 0.590D+00 0.799D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.32D-04 DE=-3.00D-07 OVMax= 4.13D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86612787418 Delta-E= -0.000000152995 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86612787418 IErMin=16 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-06-0.663D-05 0.118D-04-0.656D-04 0.183D-04-0.763D-04 Coeff-Com: -0.138D-04 0.132D-02 0.436D-02 0.800D-02 0.385D-02-0.621D-01 Coeff-Com: -0.105D+00-0.218D-03 0.238D+00 0.913D+00 Coeff: 0.265D-06-0.663D-05 0.118D-04-0.656D-04 0.183D-04-0.763D-04 Coeff: -0.138D-04 0.132D-02 0.436D-02 0.800D-02 0.385D-02-0.621D-01 Coeff: -0.105D+00-0.218D-03 0.238D+00 0.913D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.10D-04 DE=-1.53D-07 OVMax= 1.64D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86612790663 Delta-E= -0.000000032455 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86612790663 IErMin=17 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05-0.168D-05 0.276D-05-0.276D-04-0.662D-05 0.390D-04 Coeff-Com: 0.163D-03 0.182D-03-0.128D-03 0.442D-03-0.382D-02 0.172D-01 Coeff-Com: 0.369D-01-0.144D+00-0.126D+00 0.248D+00 0.970D+00 Coeff: -0.118D-05-0.168D-05 0.276D-05-0.276D-04-0.662D-05 0.390D-04 Coeff: 0.163D-03 0.182D-03-0.128D-03 0.442D-03-0.382D-02 0.172D-01 Coeff: 0.369D-01-0.144D+00-0.126D+00 0.248D+00 0.970D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=6.45D-05 DE=-3.25D-08 OVMax= 7.35D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86612791397 Delta-E= -0.000000007332 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86612791397 IErMin=18 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-06 0.675D-06-0.599D-06-0.823D-05-0.663D-05 0.347D-04 Coeff-Com: 0.109D-03-0.485D-04-0.835D-03-0.140D-02-0.364D-02 0.237D-01 Coeff-Com: 0.438D-01-0.883D-01-0.130D+00-0.386D-01 0.622D+00 0.574D+00 Coeff: -0.229D-06 0.675D-06-0.599D-06-0.823D-05-0.663D-05 0.347D-04 Coeff: 0.109D-03-0.485D-04-0.835D-03-0.140D-02-0.364D-02 0.237D-01 Coeff: 0.438D-01-0.883D-01-0.130D+00-0.386D-01 0.622D+00 0.574D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=2.05D-05 DE=-7.33D-09 OVMax= 3.10D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86612791538 Delta-E= -0.000000001416 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86612791538 IErMin=19 ErrMin= 7.91D-07 ErrMax= 7.91D-07 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-06 0.553D-06-0.449D-06-0.206D-05-0.196D-05 0.731D-05 Coeff-Com: 0.286D-04-0.503D-05-0.289D-03-0.455D-03-0.883D-03 0.935D-02 Coeff-Com: 0.115D-01-0.209D-01-0.486D-01-0.500D-01 0.169D+00 0.320D+00 Coeff-Com: 0.612D+00 Coeff: 0.133D-06 0.553D-06-0.449D-06-0.206D-05-0.196D-05 0.731D-05 Coeff: 0.286D-04-0.503D-05-0.289D-03-0.455D-03-0.883D-03 0.935D-02 Coeff: 0.115D-01-0.209D-01-0.486D-01-0.500D-01 0.169D+00 0.320D+00 Coeff: 0.612D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=6.87D-06 DE=-1.42D-09 OVMax= 1.29D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86612791562 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86612791562 IErMin=20 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-08 0.941D-07-0.119D-06-0.514D-06 0.171D-06-0.289D-05 Coeff-Com: -0.357D-05 0.218D-04 0.160D-04 0.127D-03 0.365D-03 0.899D-03 Coeff-Com: -0.300D-02 0.399D-02-0.474D-02-0.182D-01-0.136D-01 0.887D-01 Coeff-Com: 0.384D+00 0.562D+00 Coeff: 0.582D-08 0.941D-07-0.119D-06-0.514D-06 0.171D-06-0.289D-05 Coeff: -0.357D-05 0.218D-04 0.160D-04 0.127D-03 0.365D-03 0.899D-03 Coeff: -0.300D-02 0.399D-02-0.474D-02-0.182D-01-0.136D-01 0.887D-01 Coeff: 0.384D+00 0.562D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=2.24D-06 DE=-2.37D-10 OVMax= 5.07D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86612791566 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.09D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86612791566 IErMin=20 ErrMin= 9.09D-08 ErrMax= 9.09D-08 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-08-0.182D-07 0.621D-06-0.651D-08-0.129D-06-0.270D-05 Coeff-Com: -0.815D-05-0.779D-05-0.128D-04 0.166D-03-0.202D-03-0.957D-03 Coeff-Com: 0.169D-02 0.265D-02-0.200D-02-0.158D-01-0.837D-02 0.358D-01 Coeff-Com: 0.170D+00 0.817D+00 Coeff: -0.657D-08-0.182D-07 0.621D-06-0.651D-08-0.129D-06-0.270D-05 Coeff: -0.815D-05-0.779D-05-0.128D-04 0.166D-03-0.202D-03-0.957D-03 Coeff: 0.169D-02 0.265D-02-0.200D-02-0.158D-01-0.837D-02 0.358D-01 Coeff: 0.170D+00 0.817D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=5.32D-07 DE=-4.46D-11 OVMax= 1.52D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86612791567 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86612791567 IErMin=20 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 4.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-07 0.324D-06 0.128D-08 0.127D-06-0.988D-06-0.479D-05 Coeff-Com: 0.101D-05-0.732D-05 0.582D-05-0.221D-03-0.122D-03 0.247D-03 Coeff-Com: 0.174D-02 0.164D-02-0.428D-02-0.143D-01-0.351D-01-0.913D-02 Coeff-Com: 0.296D+00 0.763D+00 Coeff: -0.208D-07 0.324D-06 0.128D-08 0.127D-06-0.988D-06-0.479D-05 Coeff: 0.101D-05-0.732D-05 0.582D-05-0.221D-03-0.122D-03 0.247D-03 Coeff: 0.174D-02 0.164D-02-0.428D-02-0.143D-01-0.351D-01-0.913D-02 Coeff: 0.296D+00 0.763D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.83D-07 DE=-2.73D-12 OVMax= 5.59D-07 SCF Done: E(UB+HF-LYP) = -1268.86612792 A.U. after 22 cycles Convg = 0.6219D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245694316501D+02 PE=-6.422151358034D+03 EE= 2.702455390235D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:38:05 2008, MaxMem= 1009254400 cpu: 1259.8 (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= 4347 LenP2D= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:38:27 2008, MaxMem= 1009254400 cpu: 43.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:38:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:39:51 2008, MaxMem= 1009254400 cpu: 248.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.27594085D+00-1.73918189D-03 4.37429168D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000127466 0.000129046 0.000057920 2 47 0.000036043 -0.000069544 -0.000130793 3 47 -0.000007295 0.000028588 0.000035717 4 47 0.000121874 -0.000019400 -0.000023530 5 47 -0.000131974 -0.000003718 0.000023646 6 47 0.000045180 0.000021080 -0.000012323 7 47 -0.000208431 -0.000016165 0.000112077 8 7 0.000097402 -0.000087650 -0.000058825 9 6 -0.000022997 0.000138309 -0.000080046 10 6 -0.000192411 -0.000196175 0.000162544 11 6 0.000177313 0.000054494 -0.000048648 12 6 -0.000034995 0.000010663 -0.000080363 13 6 -0.000037983 -0.000033798 0.000066052 14 1 -0.000026327 -0.000021450 -0.000000072 15 1 0.000003172 -0.000038428 0.000007706 16 1 0.000054238 0.000081850 -0.000036534 17 1 0.000007559 -0.000023091 0.000001453 18 1 -0.000007834 0.000045388 0.000004020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208431 RMS 0.000082873 Leave Link 716 at Wed Jul 16 12:40:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157742 RMS 0.000037489 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.33D+00 RLast= 6.22D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00068 0.00107 0.00425 0.01199 0.01451 Eigenvalues --- 0.01816 0.01960 0.02008 0.02099 0.02221 Eigenvalues --- 0.02368 0.02476 0.02858 0.03484 0.04762 Eigenvalues --- 0.05750 0.06881 0.07331 0.07868 0.08476 Eigenvalues --- 0.08948 0.09445 0.10065 0.10228 0.11094 Eigenvalues --- 0.12053 0.12871 0.15992 0.16002 0.16017 Eigenvalues --- 0.16066 0.16424 0.21658 0.22022 0.23425 Eigenvalues --- 0.23966 0.24866 0.31000 0.35014 0.35176 Eigenvalues --- 0.35348 0.35815 0.36363 0.42677 0.43562 Eigenvalues --- 0.46718 0.50084 0.523101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.74612435D-06. Quartic linear search produced a step of 0.28876. Iteration 1 RMS(Cart)= 0.00534362 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31998 -0.00006 0.00013 -0.00090 -0.00079 5.31920 R2 5.32892 0.00000 -0.00067 -0.00083 -0.00148 5.32744 R3 5.31961 0.00016 0.00060 0.00184 0.00246 5.32206 R4 4.40292 0.00006 -0.00076 0.00058 -0.00018 4.40273 R5 5.32986 -0.00001 0.00013 0.00016 0.00027 5.33013 R6 5.39863 0.00005 -0.00075 -0.00038 -0.00116 5.39746 R7 5.36369 0.00002 -0.00037 -0.00184 -0.00222 5.36147 R8 5.40216 0.00003 -0.00050 -0.00005 -0.00056 5.40159 R9 5.32420 0.00006 -0.00063 0.00053 -0.00013 5.32408 R10 5.52798 -0.00002 -0.00110 0.00070 -0.00038 5.52760 R11 5.23330 0.00008 -0.00041 0.00144 0.00105 5.23435 R12 5.23913 -0.00006 -0.00091 -0.00002 -0.00092 5.23822 R13 5.53425 -0.00006 0.00025 -0.00072 -0.00045 5.53380 R14 2.57030 0.00005 0.00002 0.00005 0.00007 2.57037 R15 2.57072 -0.00004 0.00002 -0.00008 -0.00006 2.57066 R16 2.65520 -0.00006 -0.00008 -0.00010 -0.00018 2.65502 R17 2.05153 0.00001 0.00002 0.00001 0.00002 2.05155 R18 2.65971 0.00013 0.00013 0.00016 0.00029 2.66000 R19 2.05130 -0.00003 -0.00003 -0.00003 -0.00006 2.05124 R20 2.66036 -0.00004 -0.00003 -0.00007 -0.00010 2.66027 R21 2.05337 0.00000 0.00000 0.00000 -0.00001 2.05336 R22 2.65470 0.00006 0.00000 0.00007 0.00007 2.65477 R23 2.05120 0.00000 0.00000 0.00000 0.00001 2.05121 R24 2.05158 0.00000 -0.00001 0.00000 -0.00001 2.05157 A1 2.09637 0.00001 -0.00017 0.00028 0.00007 2.09644 A2 2.08974 -0.00001 0.00036 0.00040 0.00075 2.09049 A3 2.09703 0.00000 -0.00011 -0.00067 -0.00079 2.09624 A4 2.12669 0.00000 0.00003 -0.00032 -0.00030 2.12639 A5 2.12441 0.00001 0.00003 -0.00043 -0.00044 2.12398 A6 2.09355 0.00000 0.00017 -0.00029 -0.00014 2.09341 A7 3.04640 -0.00004 0.00042 -0.00695 -0.00655 3.03985 A8 2.09457 0.00004 -0.00003 0.00038 0.00034 2.09491 A9 2.03206 -0.00001 -0.00006 0.00072 0.00066 2.03272 A10 3.03716 0.00001 0.00024 -0.00207 -0.00184 3.03532 A11 2.09501 -0.00004 -0.00016 0.00000 -0.00016 2.09485 A12 2.08161 0.00000 0.00038 -0.00067 -0.00032 2.08128 A13 2.07153 -0.00002 0.00057 -0.00148 -0.00096 2.07057 A14 2.13781 0.00001 -0.00003 0.00017 0.00012 2.13793 A15 2.06738 0.00002 -0.00026 -0.00018 -0.00047 2.06691 A16 2.08150 -0.00003 -0.00035 -0.00106 -0.00147 2.08003 A17 2.10489 -0.00003 -0.00003 0.00001 -0.00002 2.10486 A18 2.10339 0.00002 0.00005 -0.00002 0.00003 2.10341 A19 2.07486 0.00001 -0.00002 0.00002 0.00001 2.07487 A20 2.13332 0.00001 0.00005 0.00000 0.00005 2.13337 A21 2.02976 -0.00001 -0.00004 -0.00006 -0.00010 2.02966 A22 2.12011 0.00001 -0.00001 0.00005 0.00005 2.12015 A23 2.07483 -0.00001 -0.00004 -0.00003 -0.00007 2.07476 A24 2.08995 0.00008 0.00019 0.00023 0.00042 2.09037 A25 2.11841 -0.00006 -0.00015 -0.00020 -0.00035 2.11806 A26 2.07523 0.00000 0.00001 0.00002 0.00003 2.07526 A27 2.10428 -0.00003 -0.00005 -0.00011 -0.00017 2.10412 A28 2.10367 0.00003 0.00005 0.00009 0.00014 2.10380 A29 2.07485 -0.00001 0.00000 -0.00003 -0.00003 2.07482 A30 2.11765 0.00001 -0.00001 0.00004 0.00003 2.11768 A31 2.09069 0.00000 0.00001 -0.00001 0.00000 2.09069 A32 2.13328 0.00001 0.00000 0.00001 0.00001 2.13329 A33 2.02945 -0.00001 -0.00004 -0.00001 -0.00005 2.02940 A34 2.12045 0.00000 0.00004 0.00000 0.00004 2.12049 A35 3.14174 0.00001 0.00000 -0.00027 -0.00029 3.14145 A36 3.14819 0.00002 0.00072 0.00548 0.00620 3.15439 A37 3.14017 -0.00001 0.00027 0.00057 0.00083 3.14100 A38 3.19308 -0.00012 -0.00186 -0.00540 -0.00726 3.18581 D1 3.01260 -0.00002 0.00150 -0.00971 -0.00820 3.00440 D2 -0.15647 0.00002 0.00238 -0.00709 -0.00472 -0.16119 D3 -0.15092 -0.00003 -0.00173 -0.01210 -0.01382 -0.16474 D4 2.96319 0.00001 -0.00086 -0.00948 -0.01033 2.95286 D5 0.07344 0.00002 -0.00783 0.00699 -0.00085 0.07259 D6 -3.07809 0.00007 -0.00297 0.00760 0.00463 -3.07346 D7 0.13670 0.00000 0.00703 0.00362 0.01065 0.14734 D8 -2.99492 -0.00005 0.00214 0.00300 0.00514 -2.98978 D9 3.10891 -0.00002 -0.00267 -0.00474 -0.00741 3.10150 D10 -0.04411 -0.00001 -0.00236 -0.00381 -0.00617 -0.05027 D11 -0.04262 0.00003 0.00219 -0.00412 -0.00193 -0.04455 D12 3.08755 0.00003 0.00251 -0.00319 -0.00068 3.08686 D13 -0.19490 -0.00002 0.00722 -0.01561 -0.00838 -0.20328 D14 0.10037 -0.00001 -0.00613 0.01379 0.00766 0.10803 D15 0.10938 0.00003 0.00535 -0.00317 0.00218 0.11156 D16 -0.23057 -0.00002 -0.00563 -0.00580 -0.01142 -0.24199 D17 3.12947 0.00003 0.00057 0.00112 0.00169 3.13116 D18 -0.01056 0.00000 0.00006 0.00088 0.00094 -0.00961 D19 -0.00088 0.00003 0.00026 0.00020 0.00046 -0.00042 D20 -3.14091 0.00000 -0.00025 -0.00004 -0.00029 -3.14119 D21 -3.12907 -0.00003 -0.00052 -0.00111 -0.00164 -3.13071 D22 0.01252 -0.00003 -0.00045 -0.00113 -0.00158 0.01094 D23 0.00129 -0.00003 -0.00022 -0.00019 -0.00041 0.00088 D24 -3.14031 -0.00003 -0.00014 -0.00021 -0.00035 -3.14066 D25 0.00008 -0.00002 -0.00018 -0.00014 -0.00032 -0.00024 D26 3.14018 0.00001 0.00025 0.00042 0.00067 3.14085 D27 3.14003 0.00001 0.00036 0.00011 0.00047 3.14050 D28 -0.00306 0.00005 0.00079 0.00067 0.00146 -0.00160 D29 0.00032 0.00001 0.00004 0.00008 0.00012 0.00044 D30 -3.14102 0.00000 0.00004 -0.00002 0.00002 -3.14100 D31 -3.13975 -0.00003 -0.00040 -0.00049 -0.00089 -3.14064 D32 0.00209 -0.00003 -0.00040 -0.00059 -0.00099 0.00110 D33 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D34 -3.14110 0.00000 -0.00007 -0.00013 -0.00020 -3.14130 D35 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 D36 0.00024 0.00000 -0.00007 -0.00003 -0.00010 0.00014 D37 -0.00089 0.00001 0.00009 0.00013 0.00022 -0.00067 D38 3.14071 0.00001 0.00001 0.00015 0.00015 3.14086 D39 3.14028 0.00001 0.00016 0.00019 0.00035 3.14063 D40 -0.00131 0.00002 0.00008 0.00020 0.00028 -0.00103 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.028613 0.001800 NO RMS Displacement 0.005345 0.001200 NO Predicted change in Energy=-1.545231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:40:12 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 0.057355 -0.022868 0.002585 2 47 0 0.009693 -0.172924 2.812976 3 47 0 2.476417 -0.060322 1.449785 4 47 0 2.402385 -0.452710 4.347482 5 47 0 -0.037975 -0.287917 5.647410 6 47 0 -2.436069 -0.015815 4.284034 7 47 0 -2.404527 -0.184813 1.360725 8 7 0 0.101311 0.151508 -2.320291 9 6 0 -1.053392 0.124362 -3.038634 10 6 0 -1.067730 0.239100 -4.438844 11 6 0 0.154433 0.387458 -5.121249 12 6 0 1.349692 0.415329 -4.378050 13 6 0 1.282356 0.294115 -2.980064 14 1 0 0.175115 0.479112 -6.203771 15 1 0 -1.970941 0.009337 -2.469885 16 1 0 -2.012733 0.211673 -4.972192 17 1 0 2.313846 0.528262 -4.863706 18 1 0 2.177293 0.309489 -2.365673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.814798 0.000000 3 Ag 2.819158 2.820584 0.000000 4 Ag 4.956012 2.856214 2.925081 0.000000 5 Ag 5.651848 2.837166 4.898369 2.769896 0.000000 6 Ag 4.954596 2.858400 5.671637 4.858553 2.771946 7 Ag 2.816315 2.817380 4.883343 5.665587 4.897638 8 N 2.329826 5.144325 4.460882 7.079492 7.981024 9 C 3.241057 5.954819 5.713104 8.174969 8.754907 10 C 4.589197 7.342989 6.879431 9.472054 10.152371 11 C 5.141154 7.955306 6.983595 9.768113 10.791532 12 C 4.588258 7.338426 5.954781 8.831566 10.145443 13 C 3.239954 5.949546 4.601626 7.450177 8.747304 14 H 6.227737 9.041805 8.010237 10.823953 11.877888 15 H 3.198145 5.644887 5.928546 8.112703 8.349562 16 H 5.393392 8.052761 7.840168 10.333973 10.813196 17 H 5.392243 8.045634 6.342951 9.263700 10.801887 18 H 3.195817 5.634680 3.844991 6.760034 8.335095 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928360 0.000000 8 N 7.076963 4.465670 0.000000 9 C 7.453383 4.612539 1.360181 0.000000 10 C 8.833229 5.966718 2.421280 1.404976 0.000000 11 C 9.763845 6.992264 2.811381 2.421847 1.407611 12 C 9.463064 6.883885 2.421246 2.766497 2.424599 13 C 8.166386 5.715324 1.360333 2.342641 2.766581 14 H 10.819302 8.019785 3.897973 3.413674 2.171920 15 H 6.769963 3.859956 2.082503 1.085635 2.178389 16 H 9.268694 6.357401 3.391958 2.160233 1.085469 17 H 10.321767 7.843154 3.392082 3.851274 3.420406 18 H 8.099848 5.926504 2.082479 3.305219 3.851385 11 12 13 14 15 11 C 0.000000 12 C 1.407752 0.000000 13 C 2.421900 1.404846 0.000000 14 H 1.086592 2.171856 3.413576 0.000000 15 H 3.419053 3.851302 3.305348 4.332222 0.000000 16 H 2.179386 3.420582 3.851362 2.524873 2.510822 17 H 2.179270 1.085453 2.160302 2.524354 4.935491 18 H 3.419246 2.178483 1.085644 4.332261 4.160385 16 17 18 16 H 0.000000 17 H 4.339502 0.000000 18 H 4.935567 2.511310 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 2.098721 -0.002336 0.023430 2 47 0 -0.716046 -0.000351 0.010429 3 47 0 0.694969 2.439972 -0.087315 4 47 0 -2.221443 2.423631 0.137118 5 47 0 -3.552782 0.001058 -0.038967 6 47 0 -2.218741 -2.425342 -0.167832 7 47 0 0.689977 -2.436554 0.170583 8 7 0 4.428210 -0.000791 -0.016191 9 6 0 5.123157 -1.165806 0.083210 10 6 0 6.527184 -1.205951 0.050796 11 6 0 7.238631 0.000490 -0.089601 12 6 0 6.519637 1.206424 -0.192244 13 6 0 5.116003 1.165078 -0.151088 14 1 0 8.324841 0.001123 -0.118440 15 1 0 4.532497 -2.070539 0.188960 16 1 0 7.041184 -2.158368 0.134164 17 1 0 7.028063 2.159141 -0.301981 18 1 0 4.519523 2.069096 -0.225839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926139 0.0872156 0.0601802 Leave Link 202 at Wed Jul 16 12:40:23 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 1826.3959002517 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 12:40:34 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= 4347 LenP2D= 18264. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:40:51 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:41:02 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= 0.7626 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= 10069.0519212395 Leave Link 401 at Wed Jul 16 12:41:22 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.64862188663 DIIS: error= 1.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.64862188663 IErMin= 1 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 5.81D+00 BMatP= 5.81D+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=2.71D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47002213575 Delta-E= -3.821400249118 Rises=F Damp=F DIIS: error= 1.55D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47002213575 IErMin= 2 ErrMin= 1.55D-01 ErrMax= 1.55D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 5.81D+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= -0.272 Goal= None Shift= 0.000 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=2.11D-02 MaxDP=6.12D-01 DE=-3.82D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.54275404481 Delta-E= 6.927268090939 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47002213575 IErMin= 3 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.81D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.040 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.87D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13016401818 Delta-E= -7.587409973368 Rises=F Damp=F DIIS: error= 5.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13016401818 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.24D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 5.81D+00 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.123D+00 0.286D+00 0.729D-01 0.519D+00 Coeff-En: 0.000D+00 0.264D+00 0.225D-01 0.713D+00 Coeff: 0.584D-01 0.275D+00 0.465D-01 0.620D+00 Gap= -0.153 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.94D-03 MaxDP=2.66D-01 DE=-7.59D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.96257086450 Delta-E= 0.167593153672 Rises=F Damp=F DIIS: error= 6.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13016401818 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 6.71D-02 EMaxC= 1.00D-01 BMatC= 2.40D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: 0.440D-01 0.975D-01-0.697D-01 0.516D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.145D-01 0.321D-01-0.229D-01 0.534D+00 0.442D+00 Gap= 0.005 Goal= None Shift= 0.000 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.06D-03 MaxDP=2.70D-01 DE= 1.68D-01 OVMax= 4.84D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.72335060313 Delta-E= -0.760779738625 Rises=F Damp=F DIIS: error= 4.50D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.72335060313 IErMin= 6 ErrMin= 4.50D-02 ErrMax= 4.50D-02 EMaxC= 1.00D-01 BMatC= 5.53D-01 BMatP= 2.40D+00 IDIUse=3 WtCom= 5.50D-01 WtEn= 4.50D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.830D-02 0.155D-01-0.285D-01 0.321D+00 0.271D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-01 0.593D-01 0.872D+00 Coeff: 0.457D-02 0.850D-02-0.157D-01 0.208D+00 0.176D+00 0.619D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.52D-03 MaxDP=2.26D-01 DE=-7.61D-01 OVMax= 2.30D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.74399268266 Delta-E= -0.020642079533 Rises=F Damp=F DIIS: error= 4.63D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.74399268266 IErMin= 6 ErrMin= 4.50D-02 ErrMax= 4.63D-02 EMaxC= 1.00D-01 BMatC= 4.45D-01 BMatP= 5.53D-01 IDIUse=3 WtCom= 5.50D-01 WtEn= 4.50D-01 Coeff-Com: -0.579D-03-0.259D-02-0.138D-02 0.659D-01-0.130D-01 0.465D+00 Coeff-Com: 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.469D+00 Coeff-En: 0.531D+00 Coeff: -0.318D-03-0.142D-02-0.759D-03 0.362D-01-0.715D-02 0.467D+00 Coeff: 0.506D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=1.04D-01 DE=-2.06D-02 OVMax= 1.20D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86224775227 Delta-E= -0.118255069612 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86224775227 IErMin= 8 ErrMin= 5.69D-03 ErrMax= 5.69D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 4.45D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: 0.344D-03 0.417D-03-0.409D-03-0.918D-02-0.105D-01 0.168D+00 Coeff-Com: 0.235D+00 0.616D+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: 0.324D-03 0.393D-03-0.385D-03-0.866D-02-0.987D-02 0.159D+00 Coeff: 0.222D+00 0.638D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=1.38D-02 DE=-1.18D-01 OVMax= 3.80D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86545044380 Delta-E= -0.003202691523 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86545044380 IErMin= 9 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.149D-03 0.943D-03-0.127D-02-0.139D-01 0.144D-02-0.668D-03 Coeff-Com: 0.231D-01 0.406D+00 0.585D+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+00 0.865D+00 Coeff: 0.147D-03 0.928D-03-0.125D-02-0.137D-01 0.141D-02-0.657D-03 Coeff: 0.228D-01 0.401D+00 0.589D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=4.93D-03 DE=-3.20D-03 OVMax= 1.34D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86607901419 Delta-E= -0.000628570394 Rises=F Damp=F DIIS: error= 6.30D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86607901419 IErMin=10 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: 0.810D-04 0.149D-03-0.291D-03-0.660D-02 0.163D-02-0.109D-01 Coeff-Com: -0.317D-02 0.158D+00 0.291D+00 0.570D+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: 0.805D-04 0.149D-03-0.290D-03-0.656D-02 0.162D-02-0.108D-01 Coeff: -0.315D-02 0.157D+00 0.289D+00 0.573D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=1.67D-03 DE=-6.29D-04 OVMax= 3.60D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86611666757 Delta-E= -0.000037653381 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86611666757 IErMin=11 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.693D-04-0.146D-03 0.284D-03 0.172D-04 0.284D-03-0.298D-02 Coeff-Com: -0.324D-02-0.135D-01 0.215D-01 0.280D+00 0.718D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.692D-04-0.145D-03 0.283D-03 0.172D-04 0.283D-03-0.297D-02 Coeff: -0.323D-02-0.135D-01 0.214D-01 0.279D+00 0.719D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.13D-03 DE=-3.77D-05 OVMax= 1.87D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86612566183 Delta-E= -0.000008994261 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86612566183 IErMin=12 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.403D-05-0.507D-04 0.160D-03 0.889D-03-0.270D-03 0.628D-03 Coeff-Com: 0.222D-03-0.300D-01-0.398D-01-0.218D-01 0.223D+00 0.867D+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: -0.402D-05-0.507D-04 0.159D-03 0.888D-03-0.270D-03 0.627D-03 Coeff: 0.222D-03-0.300D-01-0.397D-01-0.218D-01 0.223D+00 0.867D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.36D-04 DE=-8.99D-06 OVMax= 2.02D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612838154 Delta-E= -0.000002719704 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612838154 IErMin=13 ErrMin= 9.14D-05 ErrMax= 9.14D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-05 0.298D-04-0.466D-04 0.330D-03-0.146D-03 0.724D-03 Coeff-Com: 0.519D-03-0.764D-02-0.244D-01-0.614D-01-0.903D-01 0.407D+00 Coeff-Com: 0.776D+00 Coeff: 0.820D-05 0.298D-04-0.466D-04 0.330D-03-0.146D-03 0.724D-03 Coeff: 0.519D-03-0.764D-02-0.244D-01-0.614D-01-0.903D-01 0.407D+00 Coeff: 0.776D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=4.80D-04 DE=-2.72D-06 OVMax= 7.28D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86612971227 Delta-E= -0.000001330738 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86612971227 IErMin=14 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-05 0.192D-04-0.382D-04-0.347D-04 0.327D-05-0.268D-04 Coeff-Com: -0.249D-03 0.250D-02-0.268D-03-0.141D-01-0.413D-01-0.529D-01 Coeff-Com: 0.132D+00 0.975D+00 Coeff: 0.604D-05 0.192D-04-0.382D-04-0.347D-04 0.327D-05-0.268D-04 Coeff: -0.249D-03 0.250D-02-0.268D-03-0.141D-01-0.413D-01-0.529D-01 Coeff: 0.132D+00 0.975D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=2.96D-04 DE=-1.33D-06 OVMax= 4.90D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86613000421 Delta-E= -0.000000291932 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613000421 IErMin=15 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05-0.360D-05-0.222D-05-0.121D-03 0.694D-04-0.298D-03 Coeff-Com: -0.437D-03 0.398D-02 0.971D-02 0.140D-01 0.132D-01-0.208D+00 Coeff-Com: -0.251D+00 0.651D+00 0.768D+00 Coeff: -0.146D-05-0.360D-05-0.222D-05-0.121D-03 0.694D-04-0.298D-03 Coeff: -0.437D-03 0.398D-02 0.971D-02 0.140D-01 0.132D-01-0.208D+00 Coeff: -0.251D+00 0.651D+00 0.768D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.26D-04 DE=-2.92D-07 OVMax= 3.93D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613014729 Delta-E= -0.000000143082 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613014729 IErMin=16 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05-0.603D-05 0.110D-04-0.667D-04 0.159D-04-0.716D-04 Coeff-Com: -0.128D-05 0.137D-02 0.433D-02 0.819D-02 0.490D-02-0.645D-01 Coeff-Com: -0.968D-01 0.297D-02 0.224D+00 0.915D+00 Coeff: -0.146D-05-0.603D-05 0.110D-04-0.667D-04 0.159D-04-0.716D-04 Coeff: -0.128D-05 0.137D-02 0.433D-02 0.819D-02 0.490D-02-0.645D-01 Coeff: -0.968D-01 0.297D-02 0.224D+00 0.915D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.07D-04 DE=-1.43D-07 OVMax= 1.62D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86613017737 Delta-E= -0.000000030078 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613017737 IErMin=17 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-06-0.141D-05 0.226D-05-0.283D-04-0.575D-05 0.360D-04 Coeff-Com: 0.162D-03 0.208D-03-0.185D-03-0.136D-03-0.553D-02 0.197D-01 Coeff-Com: 0.440D-01-0.159D+00-0.118D+00 0.269D+00 0.951D+00 Coeff: -0.532D-06-0.141D-05 0.226D-05-0.283D-04-0.575D-05 0.360D-04 Coeff: 0.162D-03 0.208D-03-0.185D-03-0.136D-03-0.553D-02 0.197D-01 Coeff: 0.440D-01-0.159D+00-0.118D+00 0.269D+00 0.951D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=6.10D-05 DE=-3.01D-08 OVMax= 7.35D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86613018401 Delta-E= -0.000000006642 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613018401 IErMin=18 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 6.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-06 0.642D-06-0.538D-06-0.863D-05-0.583D-05 0.317D-04 Coeff-Com: 0.107D-03-0.429D-04-0.850D-03-0.171D-02-0.469D-02 0.254D-01 Coeff-Com: 0.452D-01-0.985D-01-0.121D+00-0.209D-01 0.607D+00 0.570D+00 Coeff: 0.344D-06 0.642D-06-0.538D-06-0.863D-05-0.583D-05 0.317D-04 Coeff: 0.107D-03-0.429D-04-0.850D-03-0.171D-02-0.469D-02 0.254D-01 Coeff: 0.452D-01-0.985D-01-0.121D+00-0.209D-01 0.607D+00 0.570D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=1.93D-05 DE=-6.64D-09 OVMax= 2.96D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86613018527 Delta-E= -0.000000001262 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613018527 IErMin=19 ErrMin= 7.65D-07 ErrMax= 7.65D-07 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-06 0.500D-06-0.368D-06-0.190D-05-0.169D-05 0.625D-05 Coeff-Com: 0.264D-04-0.683D-05-0.282D-03-0.483D-03-0.996D-03 0.918D-02 Coeff-Com: 0.105D-01-0.217D-01-0.433D-01-0.443D-01 0.151D+00 0.316D+00 Coeff-Com: 0.624D+00 Coeff: 0.235D-06 0.500D-06-0.368D-06-0.190D-05-0.169D-05 0.625D-05 Coeff: 0.264D-04-0.683D-05-0.282D-03-0.483D-03-0.996D-03 0.918D-02 Coeff: 0.105D-01-0.217D-01-0.433D-01-0.443D-01 0.151D+00 0.316D+00 Coeff: 0.624D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=6.64D-06 DE=-1.26D-09 OVMax= 1.24D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613018550 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613018550 IErMin=20 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-07 0.836D-07-0.111D-06-0.286D-06 0.139D-06-0.263D-05 Coeff-Com: -0.344D-05 0.173D-04 0.120D-04 0.147D-03 0.459D-03 0.643D-03 Coeff-Com: -0.334D-02 0.459D-02-0.387D-02-0.181D-01-0.183D-01 0.914D-01 Coeff-Com: 0.394D+00 0.553D+00 Coeff: -0.218D-07 0.836D-07-0.111D-06-0.286D-06 0.139D-06-0.263D-05 Coeff: -0.344D-05 0.173D-04 0.120D-04 0.147D-03 0.459D-03 0.643D-03 Coeff: -0.334D-02 0.459D-02-0.387D-02-0.181D-01-0.183D-01 0.914D-01 Coeff: 0.394D+00 0.553D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=2.12D-06 DE=-2.28D-10 OVMax= 4.82D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613018554 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613018554 IErMin=20 ErrMin= 9.93D-08 ErrMax= 9.93D-08 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-08-0.201D-07 0.603D-06-0.194D-07-0.725D-07-0.262D-05 Coeff-Com: -0.823D-05-0.704D-05-0.883D-05 0.173D-03-0.235D-03-0.898D-03 Coeff-Com: 0.170D-02 0.252D-02-0.203D-02-0.150D-01-0.927D-02 0.313D-01 Coeff-Com: 0.166D+00 0.826D+00 Coeff: -0.376D-08-0.201D-07 0.603D-06-0.194D-07-0.725D-07-0.262D-05 Coeff: -0.823D-05-0.704D-05-0.883D-05 0.173D-03-0.235D-03-0.898D-03 Coeff: 0.170D-02 0.252D-02-0.203D-02-0.150D-01-0.927D-02 0.313D-01 Coeff: 0.166D+00 0.826D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=5.43D-07 DE=-4.59D-11 OVMax= 1.53D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86613018553 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86613018554 IErMin=20 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 4.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-07 0.297D-06 0.360D-09 0.131D-06-0.960D-06-0.417D-05 Coeff-Com: 0.268D-05-0.377D-05 0.138D-05-0.228D-03-0.967D-04 0.281D-03 Coeff-Com: 0.156D-02 0.166D-02-0.336D-02-0.148D-01-0.389D-01-0.144D-01 Coeff-Com: 0.283D+00 0.785D+00 Coeff: -0.174D-07 0.297D-06 0.360D-09 0.131D-06-0.960D-06-0.417D-05 Coeff: 0.268D-05-0.377D-05 0.138D-05-0.228D-03-0.967D-04 0.281D-03 Coeff: 0.156D-02 0.166D-02-0.336D-02-0.148D-01-0.389D-01-0.144D-01 Coeff: 0.283D+00 0.785D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=1.61D-07 DE= 1.68D-11 OVMax= 6.89D-07 SCF Done: E(UB+HF-LYP) = -1268.86613019 A.U. after 22 cycles Convg = 0.6431D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693491117D+02 PE=-6.422422032875D+03 EE= 2.702590653326D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:46:50 2008, MaxMem= 1009254400 cpu: 1259.6 (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= 4347 LenP2D= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:47:11 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:47:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:48:35 2008, MaxMem= 1009254400 cpu: 248.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.27567824D+00-1.95070104D-03-4.46079190D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000064396 0.000070482 0.000054575 2 47 0.000039177 -0.000015232 -0.000179361 3 47 0.000004055 0.000032431 0.000044611 4 47 0.000124874 -0.000021853 0.000006586 5 47 -0.000097893 -0.000026688 0.000083435 6 47 0.000019499 0.000022049 -0.000016354 7 47 -0.000166440 -0.000009646 0.000079559 8 7 0.000081314 -0.000037729 -0.000082671 9 6 -0.000048671 0.000048276 -0.000020544 10 6 -0.000050217 -0.000080146 0.000052715 11 6 0.000066514 0.000024892 -0.000011404 12 6 -0.000018218 0.000002498 -0.000058830 13 6 -0.000035180 -0.000038037 0.000059513 14 1 -0.000014012 -0.000015442 -0.000001225 15 1 0.000006058 -0.000009921 0.000003040 16 1 0.000020733 0.000033765 -0.000016774 17 1 0.000005000 -0.000013372 0.000003956 18 1 -0.000000987 0.000033674 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179361 RMS 0.000055847 Leave Link 716 at Wed Jul 16 12:48:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115544 RMS 0.000028126 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.47D+00 RLast= 3.30D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00063 0.00117 0.00356 0.01053 0.01524 Eigenvalues --- 0.01818 0.01934 0.01990 0.02012 0.02213 Eigenvalues --- 0.02327 0.02478 0.02937 0.03545 0.04600 Eigenvalues --- 0.05663 0.06659 0.07274 0.07672 0.08220 Eigenvalues --- 0.08913 0.09434 0.09805 0.10063 0.10826 Eigenvalues --- 0.11907 0.12841 0.15995 0.16002 0.16017 Eigenvalues --- 0.16023 0.16482 0.21777 0.22016 0.23447 Eigenvalues --- 0.23921 0.24837 0.31020 0.35014 0.35176 Eigenvalues --- 0.35348 0.35907 0.36362 0.42670 0.43603 Eigenvalues --- 0.46708 0.49707 0.525081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.98196174D-06. Quartic linear search produced a step of 1.94336. Iteration 1 RMS(Cart)= 0.01709892 RMS(Int)= 0.00021061 Iteration 2 RMS(Cart)= 0.00016185 RMS(Int)= 0.00007418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31920 -0.00005 -0.00153 -0.00059 -0.00214 5.31706 R2 5.32744 0.00003 -0.00288 0.00119 -0.00163 5.32581 R3 5.32206 0.00012 0.00478 -0.00016 0.00469 5.32675 R4 4.40273 0.00007 -0.00035 0.00112 0.00077 4.40350 R5 5.33013 -0.00002 0.00052 -0.00115 -0.00068 5.32945 R6 5.39746 0.00007 -0.00226 0.00091 -0.00155 5.39591 R7 5.36147 0.00006 -0.00432 0.00134 -0.00301 5.35846 R8 5.40159 0.00002 -0.00109 -0.00046 -0.00159 5.40001 R9 5.32408 0.00005 -0.00024 0.00085 0.00046 5.32454 R10 5.52760 0.00000 -0.00074 0.00232 0.00169 5.52930 R11 5.23435 0.00007 0.00204 0.00099 0.00315 5.23749 R12 5.23822 -0.00003 -0.00178 0.00123 -0.00050 5.23772 R13 5.53380 -0.00004 -0.00088 0.00031 -0.00050 5.53330 R14 2.57037 0.00004 0.00013 -0.00003 0.00010 2.57047 R15 2.57066 -0.00004 -0.00012 -0.00004 -0.00016 2.57050 R16 2.65502 -0.00001 -0.00036 0.00019 -0.00017 2.65485 R17 2.05155 0.00000 0.00005 -0.00003 0.00001 2.05156 R18 2.66000 0.00004 0.00057 -0.00025 0.00031 2.66031 R19 2.05124 -0.00001 -0.00012 0.00011 -0.00001 2.05123 R20 2.66027 -0.00002 -0.00019 0.00006 -0.00014 2.66013 R21 2.05336 0.00000 -0.00001 0.00001 0.00000 2.05336 R22 2.65477 0.00004 0.00014 -0.00001 0.00013 2.65490 R23 2.05121 0.00000 0.00001 -0.00001 0.00001 2.05122 R24 2.05157 0.00000 -0.00001 0.00001 -0.00001 2.05156 A1 2.09644 0.00000 0.00014 0.00001 0.00010 2.09654 A2 2.09049 0.00000 0.00146 0.00009 0.00160 2.09210 A3 2.09624 0.00000 -0.00154 -0.00012 -0.00170 2.09454 A4 2.12639 0.00001 -0.00058 0.00033 -0.00022 2.12617 A5 2.12398 0.00001 -0.00085 -0.00047 -0.00155 2.12243 A6 2.09341 -0.00001 -0.00028 -0.00050 -0.00102 2.09239 A7 3.03985 -0.00003 -0.01273 -0.00613 -0.01906 3.02079 A8 2.09491 0.00004 0.00066 0.00045 0.00117 2.09607 A9 2.03272 -0.00001 0.00129 0.00015 0.00150 2.03422 A10 3.03532 -0.00001 -0.00358 -0.00364 -0.00731 3.02801 A11 2.09485 -0.00003 -0.00031 0.00008 -0.00019 2.09466 A12 2.08128 0.00001 -0.00062 -0.00069 -0.00141 2.07988 A13 2.07057 -0.00001 -0.00187 -0.00147 -0.00366 2.06691 A14 2.13793 0.00000 0.00023 -0.00045 -0.00029 2.13765 A15 2.06691 0.00002 -0.00091 0.00029 -0.00068 2.06623 A16 2.08003 -0.00002 -0.00286 -0.00083 -0.00395 2.07608 A17 2.10486 -0.00002 -0.00005 0.00020 0.00016 2.10502 A18 2.10341 0.00001 0.00005 -0.00025 -0.00020 2.10321 A19 2.07487 0.00001 0.00002 0.00005 0.00006 2.07493 A20 2.13337 -0.00001 0.00010 -0.00012 -0.00001 2.13336 A21 2.02966 0.00000 -0.00019 0.00007 -0.00011 2.02955 A22 2.12015 0.00001 0.00009 0.00004 0.00013 2.12028 A23 2.07476 0.00000 -0.00014 0.00009 -0.00005 2.07471 A24 2.09037 0.00003 0.00082 -0.00036 0.00046 2.09082 A25 2.11806 -0.00003 -0.00067 0.00027 -0.00040 2.11766 A26 2.07526 0.00000 0.00006 -0.00002 0.00004 2.07531 A27 2.10412 -0.00002 -0.00032 0.00010 -0.00022 2.10390 A28 2.10380 0.00002 0.00026 -0.00009 0.00018 2.10398 A29 2.07482 0.00000 -0.00006 0.00000 -0.00006 2.07476 A30 2.11768 0.00001 0.00005 0.00002 0.00008 2.11775 A31 2.09069 0.00000 0.00001 -0.00003 -0.00002 2.09067 A32 2.13329 0.00000 0.00002 -0.00001 0.00002 2.13331 A33 2.02940 0.00000 -0.00010 0.00007 -0.00003 2.02937 A34 2.12049 -0.00001 0.00008 -0.00006 0.00001 2.12050 A35 3.14145 0.00001 -0.00056 0.00000 -0.00077 3.14069 A36 3.15439 -0.00001 0.01205 0.00225 0.01428 3.16867 A37 3.14100 -0.00001 0.00161 -0.00013 0.00139 3.14239 A38 3.18581 -0.00008 -0.01412 -0.00214 -0.01626 3.16956 D1 3.00440 -0.00003 -0.01594 -0.01416 -0.03012 2.97427 D2 -0.16119 0.00001 -0.00917 -0.01275 -0.02198 -0.18317 D3 -0.16474 -0.00001 -0.02686 -0.01307 -0.03985 -0.20459 D4 2.95286 0.00002 -0.02008 -0.01166 -0.03171 2.92115 D5 0.07259 0.00003 -0.00165 0.01109 0.00940 0.08199 D6 -3.07346 0.00006 0.00900 0.00873 0.01769 -3.05577 D7 0.14734 -0.00002 0.02069 0.00002 0.02068 0.16802 D8 -2.98978 -0.00004 0.00999 0.00239 0.01236 -2.97742 D9 3.10150 -0.00001 -0.01441 -0.00617 -0.02059 3.08091 D10 -0.05027 0.00000 -0.01198 -0.00547 -0.01745 -0.06772 D11 -0.04455 0.00002 -0.00375 -0.00853 -0.01230 -0.05685 D12 3.08686 0.00002 -0.00132 -0.00783 -0.00916 3.07770 D13 -0.20328 -0.00002 -0.01628 -0.01777 -0.03397 -0.23725 D14 0.10803 -0.00002 0.01488 0.01340 0.02825 0.13627 D15 0.11156 0.00005 0.00423 -0.00226 0.00195 0.11352 D16 -0.24199 -0.00002 -0.02220 -0.00480 -0.02694 -0.26893 D17 3.13116 0.00002 0.00329 0.00037 0.00367 3.13483 D18 -0.00961 0.00001 0.00183 0.00098 0.00282 -0.00679 D19 -0.00042 0.00002 0.00090 -0.00031 0.00059 0.00017 D20 -3.14119 0.00000 -0.00055 0.00030 -0.00026 -3.14145 D21 -3.13071 -0.00002 -0.00318 -0.00047 -0.00366 -3.13437 D22 0.01094 -0.00002 -0.00306 -0.00029 -0.00336 0.00758 D23 0.00088 -0.00002 -0.00080 0.00021 -0.00058 0.00030 D24 -3.14066 -0.00002 -0.00068 0.00039 -0.00028 -3.14094 D25 -0.00024 -0.00001 -0.00063 0.00035 -0.00027 -0.00051 D26 3.14085 0.00000 0.00131 -0.00076 0.00055 3.14140 D27 3.14050 0.00001 0.00090 -0.00029 0.00062 3.14112 D28 -0.00160 0.00002 0.00284 -0.00140 0.00144 -0.00015 D29 0.00044 0.00000 0.00023 -0.00029 -0.00006 0.00038 D30 -3.14100 0.00000 0.00004 -0.00018 -0.00014 -3.14114 D31 -3.14064 -0.00001 -0.00173 0.00084 -0.00090 -3.14154 D32 0.00110 -0.00002 -0.00193 0.00095 -0.00097 0.00013 D33 -0.00001 0.00000 -0.00013 0.00020 0.00007 0.00006 D34 -3.14130 0.00000 -0.00039 0.00020 -0.00019 -3.14149 D35 3.14143 0.00000 0.00006 0.00009 0.00014 3.14158 D36 0.00014 0.00000 -0.00020 0.00008 -0.00011 0.00003 D37 -0.00067 0.00001 0.00042 -0.00016 0.00026 -0.00041 D38 3.14086 0.00001 0.00030 -0.00035 -0.00006 3.14080 D39 3.14063 0.00001 0.00068 -0.00016 0.00051 3.14114 D40 -0.00103 0.00001 0.00055 -0.00035 0.00020 -0.00083 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.099066 0.001800 NO RMS Displacement 0.017105 0.001200 NO Predicted change in Energy=-3.700848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:48:57 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.059657 -0.014689 0.004044 2 47 0 0.009566 -0.184833 2.812113 3 47 0 2.477208 -0.069831 1.451527 4 47 0 2.397964 -0.505133 4.343858 5 47 0 -0.038409 -0.279620 5.645696 6 47 0 -2.431914 0.026112 4.281920 7 47 0 -2.405652 -0.177404 1.361022 8 7 0 0.101887 0.158082 -2.319391 9 6 0 -1.052132 0.115258 -3.038172 10 6 0 -1.067018 0.224159 -4.438752 11 6 0 0.153931 0.383614 -5.121170 12 6 0 1.348324 0.428101 -4.377525 13 6 0 1.281522 0.311759 -2.979031 14 1 0 0.173982 0.470977 -6.204057 15 1 0 -1.968505 -0.008432 -2.469334 16 1 0 -2.011187 0.184694 -4.972816 17 1 0 2.311459 0.549812 -4.863093 18 1 0 2.175847 0.339749 -2.364200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813664 0.000000 3 Ag 2.818298 2.820226 0.000000 4 Ag 4.954009 2.855395 2.925977 0.000000 5 Ag 5.648721 2.835574 4.895242 2.771561 0.000000 6 Ag 4.950738 2.857561 5.667433 4.859401 2.771682 7 Ag 2.818796 2.817623 4.884883 5.663872 4.896194 8 N 2.330233 5.143778 4.462502 7.078892 7.978338 9 C 3.241610 5.953409 5.713834 8.172050 8.751750 10 C 4.589650 7.341754 6.880652 9.469541 10.149282 11 C 5.141532 7.954932 6.985956 9.767923 10.788989 12 C 4.588559 7.338859 5.958202 8.833753 10.143415 13 C 3.240101 5.949943 4.604902 7.452412 8.745162 14 H 6.228119 9.041484 8.012821 10.823927 11.875401 15 H 3.198606 5.642478 5.928009 8.107549 8.345809 16 H 5.394189 8.051404 7.841088 10.330386 10.810191 17 H 5.392430 8.046564 6.347115 9.267596 10.800208 18 H 3.195695 5.635794 3.849461 6.764703 8.333366 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928098 0.000000 8 N 7.072120 4.466066 0.000000 9 C 7.449529 4.612003 1.360235 0.000000 10 C 8.829059 5.965784 2.421239 1.404887 0.000000 11 C 9.758714 6.991782 2.811323 2.421876 1.407777 12 C 9.457155 6.884032 2.421246 2.766574 2.424710 13 C 8.160429 5.715819 1.360250 2.342660 2.766605 14 H 10.814079 8.019060 3.897913 3.413608 2.171935 15 H 6.767227 3.858921 2.082483 1.085641 2.178391 16 H 9.265651 6.356431 3.392116 2.160429 1.085466 17 H 10.315285 7.843442 3.392061 3.851353 3.420559 18 H 8.093253 5.927467 2.082384 3.305221 3.851403 11 12 13 14 15 11 C 0.000000 12 C 1.407680 0.000000 13 C 2.421856 1.404915 0.000000 14 H 1.086590 2.171897 3.413619 0.000000 15 H 3.419162 3.851378 3.305298 4.332233 0.000000 16 H 2.179292 3.420517 3.851397 2.524456 2.511283 17 H 2.179255 1.085457 2.160354 2.524521 4.935566 18 H 3.419204 2.178550 1.085641 4.332342 4.160282 16 17 18 16 H 0.000000 17 H 4.339426 0.000000 18 H 4.935603 2.511371 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 2.097268 0.000323 0.015085 2 47 0 -0.716390 -0.000292 0.021200 3 47 0 0.691572 2.440129 -0.103958 4 47 0 -2.222163 2.421666 0.162781 5 47 0 -3.551084 -0.001242 -0.049441 6 47 0 -2.213907 -2.425180 -0.186200 7 47 0 0.690165 -2.436024 0.187967 8 7 0 4.427207 0.000411 -0.021917 9 6 0 5.121956 -1.162052 0.105527 10 6 0 6.526029 -1.202488 0.079960 11 6 0 7.237850 0.000987 -0.083728 12 6 0 6.519086 1.204109 -0.215779 13 6 0 5.115233 1.163173 -0.179667 14 1 0 8.324174 0.001138 -0.107810 15 1 0 4.530920 -2.064291 0.229046 16 1 0 7.040273 -2.152571 0.185465 17 1 0 7.027710 2.154421 -0.343948 18 1 0 4.518829 2.065123 -0.276653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925173 0.0872473 0.0602292 Leave Link 202 at Wed Jul 16 12:49:09 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 1826.5365634024 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 12:49:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18266. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:49:36 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:49:47 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= 0.7574 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= 10068.8479330636 Leave Link 401 at Wed Jul 16 12:50:07 2008, MaxMem= 1009254400 cpu: 37.2 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86521004040 DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86521004040 IErMin= 1 ErrMin= 2.74D-03 ErrMax= 2.74D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 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=2.37D-04 MaxDP=7.48D-03 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86542047552 Delta-E= -0.000210435122 Rises=F Damp=T DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86542047552 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.333D+01 0.433D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=6.44D-03 DE=-2.10D-04 OVMax= 2.22D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86613051577 Delta-E= -0.000710040249 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613051577 IErMin= 3 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 7.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D+00 0.715D+00 0.842D+00 Coeff: -0.556D+00 0.715D+00 0.842D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=2.49D-04 DE=-7.10D-04 OVMax= 7.92D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613059550 Delta-E= -0.000000079735 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613059550 IErMin= 3 ErrMin= 3.76D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D+00 0.166D+00 0.552D+00 0.413D+00 Coeff: -0.131D+00 0.166D+00 0.552D+00 0.413D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=1.90D-04 DE=-7.97D-08 OVMax= 2.32D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613090389 Delta-E= -0.000000308385 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613090389 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 6.57D-08 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01-0.321D-01 0.148D+00 0.212D+00 0.648D+00 Coeff: 0.239D-01-0.321D-01 0.148D+00 0.212D+00 0.648D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86613092623 Delta-E= -0.000000022341 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613092623 IErMin= 6 ErrMin= 7.70D-06 ErrMax= 7.70D-06 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 6.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-01-0.530D-01-0.579D-02 0.589D-01 0.428D+00 0.531D+00 Coeff: 0.408D-01-0.530D-01-0.579D-02 0.589D-01 0.428D+00 0.531D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=3.43D-05 DE=-2.23D-08 OVMax= 1.89D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86613093725 Delta-E= -0.000000011017 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613093725 IErMin= 7 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.171D-01-0.137D-01 0.190D-02 0.968D-01 0.227D+00 Coeff-Com: 0.692D+00 Coeff: 0.133D-01-0.171D-01-0.137D-01 0.190D-02 0.968D-01 0.227D+00 Coeff: 0.692D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=1.67D-05 DE=-1.10D-08 OVMax= 1.31D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86613093975 Delta-E= -0.000000002502 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613093975 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-02 0.109D-01-0.399D-02-0.233D-01-0.114D+00-0.715D-01 Coeff-Com: 0.383D+00 0.827D+00 Coeff: -0.839D-02 0.109D-01-0.399D-02-0.233D-01-0.114D+00-0.715D-01 Coeff: 0.383D+00 0.827D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.86D-05 DE=-2.50D-09 OVMax= 1.46D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86613094136 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613094136 IErMin= 9 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-02 0.116D-01 0.203D-02-0.150D-01-0.987D-01-0.107D+00 Coeff-Com: 0.186D-01 0.481D+00 0.716D+00 Coeff: -0.897D-02 0.116D-01 0.203D-02-0.150D-01-0.987D-01-0.107D+00 Coeff: 0.186D-01 0.481D+00 0.716D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.48D-05 DE=-1.62D-09 OVMax= 9.51D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613094191 Delta-E= -0.000000000543 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613094191 IErMin=10 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.250D-02 0.205D-02-0.147D-02-0.172D-01-0.246D-01 Coeff-Com: -0.885D-01-0.112D-01 0.321D+00 0.820D+00 Coeff: -0.194D-02 0.250D-02 0.205D-02-0.147D-02-0.172D-01-0.246D-01 Coeff: -0.885D-01-0.112D-01 0.321D+00 0.820D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=6.27D-06 DE=-5.43D-10 OVMax= 5.26D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613094205 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613094205 IErMin=11 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.365D-02 0.490D-03 0.557D-02 0.335D-01 0.348D-01 Coeff-Com: -0.674D-01-0.223D+00-0.825D-01 0.507D+00 0.792D+00 Coeff: 0.280D-02-0.365D-02 0.490D-03 0.557D-02 0.335D-01 0.348D-01 Coeff: -0.674D-01-0.223D+00-0.825D-01 0.507D+00 0.792D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=5.51D-06 DE=-1.47D-10 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613094211 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613094211 IErMin=12 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.272D-02-0.870D-04 0.366D-02 0.240D-01 0.261D-01 Coeff-Com: -0.258D-01-0.136D+00-0.108D+00 0.148D+00 0.485D+00 0.585D+00 Coeff: 0.210D-02-0.272D-02-0.870D-04 0.366D-02 0.240D-01 0.261D-01 Coeff: -0.258D-01-0.136D+00-0.108D+00 0.148D+00 0.485D+00 0.585D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=1.48D-06 DE=-5.55D-11 OVMax= 1.04D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86613094212 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613094212 IErMin=13 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 8.74D-13 BMatP= 4.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-03-0.700D-03-0.174D-03 0.750D-03 0.575D-02 0.688D-02 Coeff-Com: 0.269D-02-0.247D-01-0.456D-01-0.449D-01 0.948D-01 0.350D+00 Coeff-Com: 0.655D+00 Coeff: 0.540D-03-0.700D-03-0.174D-03 0.750D-03 0.575D-02 0.688D-02 Coeff: 0.269D-02-0.247D-01-0.456D-01-0.449D-01 0.948D-01 0.350D+00 Coeff: 0.655D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=6.21D-07 DE=-1.14D-11 OVMax= 3.86D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86613094210 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86613094212 IErMin=14 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 9.61D-14 BMatP= 8.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-04 0.130D-03-0.670D-04-0.266D-03-0.138D-02-0.115D-02 Coeff-Com: 0.509D-02 0.119D-01-0.193D-02-0.491D-01-0.372D-01 0.703D-01 Coeff-Com: 0.325D+00 0.678D+00 Coeff: -0.995D-04 0.130D-03-0.670D-04-0.266D-03-0.138D-02-0.115D-02 Coeff: 0.509D-02 0.119D-01-0.193D-02-0.491D-01-0.372D-01 0.703D-01 Coeff: 0.325D+00 0.678D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.81D-09 MaxDP=1.44D-07 DE= 1.96D-11 OVMax= 9.32D-07 SCF Done: E(UB+HF-LYP) = -1268.86613094 A.U. after 14 cycles Convg = 0.3807D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692014423D+02 PE=-6.422704634324D+03 EE= 2.702732738538D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 12:53:53 2008, MaxMem= 1009254400 cpu: 855.2 (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= 4347 LenP2D= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:54:15 2008, MaxMem= 1009254400 cpu: 43.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 12:54:26 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 12:55:38 2008, MaxMem= 1009254400 cpu: 248.3 (Enter /share/apps//g03/l716.exe) Dipole = 3.27471276D+00-1.25942559D-03-4.50994412D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000021998 -0.000039504 0.000012156 2 47 0.000033472 0.000106468 -0.000217320 3 47 0.000005308 0.000028200 0.000066985 4 47 0.000091595 -0.000010708 0.000042265 5 47 -0.000043805 -0.000083088 0.000126993 6 47 0.000012376 0.000024601 -0.000013064 7 47 -0.000081920 -0.000004761 0.000037465 8 7 0.000025719 0.000024595 -0.000075514 9 6 -0.000039472 -0.000044506 0.000034820 10 6 0.000068620 0.000020026 -0.000062721 11 6 -0.000057727 0.000003417 0.000021554 12 6 0.000007133 -0.000004049 -0.000013191 13 6 -0.000012055 -0.000043163 0.000025661 14 1 0.000002440 -0.000007627 -0.000001415 15 1 0.000004998 0.000025376 -0.000001185 16 1 0.000002094 -0.000010980 0.000016727 17 1 0.000000801 -0.000001910 0.000003433 18 1 0.000002421 0.000017613 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217320 RMS 0.000051001 Leave Link 716 at Wed Jul 16 12:55:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108404 RMS 0.000027701 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 2.04D+00 RLast= 9.82D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00054 0.00121 0.00344 0.00998 0.01531 Eigenvalues --- 0.01820 0.01963 0.02009 0.02054 0.02222 Eigenvalues --- 0.02362 0.02486 0.03098 0.03790 0.04609 Eigenvalues --- 0.05643 0.06435 0.07278 0.07495 0.08109 Eigenvalues --- 0.08846 0.09443 0.09598 0.10074 0.10762 Eigenvalues --- 0.11861 0.12825 0.15996 0.16001 0.16013 Eigenvalues --- 0.16023 0.16661 0.21763 0.22018 0.23433 Eigenvalues --- 0.23827 0.24836 0.31039 0.35015 0.35177 Eigenvalues --- 0.35348 0.35975 0.36369 0.42688 0.43571 Eigenvalues --- 0.46858 0.49808 0.525611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.96450910D-06. Quartic linear search produced a step of -0.39417. Iteration 1 RMS(Cart)= 0.00972267 RMS(Int)= 0.00005806 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31706 -0.00003 0.00084 -0.00094 -0.00009 5.31696 R2 5.32581 0.00007 0.00064 -0.00005 0.00058 5.32639 R3 5.32675 0.00005 -0.00185 0.00273 0.00087 5.32762 R4 4.40350 0.00005 -0.00030 0.00072 0.00041 4.40391 R5 5.32945 -0.00005 0.00027 -0.00046 -0.00019 5.32927 R6 5.39591 0.00008 0.00061 0.00128 0.00192 5.39784 R7 5.35846 0.00011 0.00119 0.00031 0.00150 5.35996 R8 5.40001 0.00001 0.00062 0.00019 0.00082 5.40083 R9 5.32454 0.00003 -0.00018 0.00104 0.00088 5.32542 R10 5.52930 0.00001 -0.00067 -0.00015 -0.00084 5.52845 R11 5.23749 0.00003 -0.00124 0.00124 -0.00002 5.23747 R12 5.23772 0.00000 0.00020 -0.00071 -0.00052 5.23720 R13 5.53330 -0.00001 0.00020 -0.00160 -0.00142 5.53188 R14 2.57047 0.00000 -0.00004 0.00010 0.00006 2.57053 R15 2.57050 -0.00002 0.00006 -0.00011 -0.00004 2.57046 R16 2.65485 0.00002 0.00007 -0.00015 -0.00008 2.65477 R17 2.05156 -0.00001 0.00000 0.00001 0.00001 2.05157 R18 2.66031 -0.00005 -0.00012 0.00023 0.00011 2.66042 R19 2.05123 -0.00001 0.00000 -0.00006 -0.00006 2.05118 R20 2.66013 0.00001 0.00005 -0.00010 -0.00005 2.66008 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65490 0.00001 -0.00005 0.00011 0.00006 2.65497 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 A1 2.09654 -0.00001 -0.00004 0.00008 0.00005 2.09658 A2 2.09210 0.00001 -0.00063 -0.00028 -0.00093 2.09117 A3 2.09454 0.00000 0.00067 0.00021 0.00089 2.09543 A4 2.12617 0.00002 0.00009 -0.00017 -0.00008 2.12609 A5 2.12243 0.00001 0.00061 0.00030 0.00093 2.12337 A6 2.09239 -0.00001 0.00040 0.00004 0.00049 2.09288 A7 3.02079 0.00002 0.00751 -0.00076 0.00679 3.02758 A8 2.09607 0.00003 -0.00046 0.00076 0.00029 2.09637 A9 2.03422 -0.00002 -0.00059 -0.00010 -0.00071 2.03352 A10 3.02801 -0.00004 0.00288 0.00013 0.00303 3.03103 A11 2.09466 -0.00002 0.00008 -0.00080 -0.00073 2.09393 A12 2.07988 0.00001 0.00055 0.00001 0.00059 2.08047 A13 2.06691 0.00000 0.00144 -0.00034 0.00116 2.06807 A14 2.13765 -0.00001 0.00011 0.00020 0.00032 2.13797 A15 2.06623 0.00002 0.00027 0.00037 0.00065 2.06688 A16 2.07608 -0.00001 0.00156 -0.00030 0.00129 2.07737 A17 2.10502 -0.00001 -0.00006 -0.00018 -0.00024 2.10478 A18 2.10321 0.00001 0.00008 0.00016 0.00024 2.10345 A19 2.07493 0.00001 -0.00002 0.00003 0.00001 2.07494 A20 2.13336 -0.00002 0.00001 0.00000 0.00001 2.13336 A21 2.02955 0.00001 0.00005 -0.00007 -0.00002 2.02953 A22 2.12028 0.00001 -0.00005 0.00007 0.00002 2.12030 A23 2.07471 0.00001 0.00002 -0.00003 -0.00001 2.07470 A24 2.09082 -0.00002 -0.00018 0.00036 0.00018 2.09100 A25 2.11766 0.00001 0.00016 -0.00033 -0.00017 2.11749 A26 2.07531 0.00000 -0.00002 0.00003 0.00001 2.07531 A27 2.10390 0.00000 0.00009 -0.00017 -0.00008 2.10381 A28 2.10398 0.00000 -0.00007 0.00015 0.00008 2.10406 A29 2.07476 0.00000 0.00002 -0.00004 -0.00001 2.07475 A30 2.11775 0.00000 -0.00003 0.00006 0.00003 2.11779 A31 2.09067 0.00000 0.00001 -0.00003 -0.00002 2.09065 A32 2.13331 0.00000 -0.00001 0.00001 0.00000 2.13331 A33 2.02937 0.00001 0.00001 0.00000 0.00002 2.02939 A34 2.12050 0.00000 0.00000 -0.00001 -0.00002 2.12048 A35 3.14069 0.00001 0.00030 0.00022 0.00054 3.14123 A36 3.16867 -0.00008 -0.00563 -0.00221 -0.00783 3.16084 A37 3.14239 -0.00001 -0.00055 -0.00025 -0.00078 3.14161 A38 3.16956 -0.00001 0.00641 -0.00007 0.00634 3.17589 D1 2.97427 -0.00004 0.01187 0.00314 0.01502 2.98930 D2 -0.18317 -0.00003 0.00866 0.00510 0.01377 -0.16940 D3 -0.20459 0.00003 0.01571 0.00438 0.02008 -0.18452 D4 2.92115 0.00005 0.01250 0.00633 0.01883 2.93998 D5 0.08199 0.00005 -0.00370 0.00431 0.00061 0.08260 D6 -3.05577 0.00005 -0.00697 0.00201 -0.00495 -3.06072 D7 0.16802 -0.00004 -0.00815 -0.00384 -0.01199 0.15603 D8 -2.97742 -0.00004 -0.00487 -0.00155 -0.00641 -2.98383 D9 3.08091 0.00000 0.00811 0.00516 0.01327 3.09419 D10 -0.06772 0.00002 0.00688 0.00707 0.01395 -0.05377 D11 -0.05685 0.00000 0.00485 0.00287 0.00772 -0.04913 D12 3.07770 0.00001 0.00361 0.00478 0.00839 3.08609 D13 -0.23725 0.00000 0.01339 -0.00129 0.01209 -0.22516 D14 0.13627 -0.00006 -0.01113 -0.00219 -0.01332 0.12296 D15 0.11352 0.00008 -0.00077 0.00272 0.00196 0.11547 D16 -0.26893 -0.00003 0.01062 0.00038 0.01099 -0.25794 D17 3.13483 0.00001 -0.00145 0.00238 0.00093 3.13576 D18 -0.00679 0.00002 -0.00111 0.00168 0.00057 -0.00622 D19 0.00017 0.00000 -0.00023 0.00049 0.00026 0.00043 D20 -3.14145 0.00001 0.00010 -0.00020 -0.00010 -3.14155 D21 -3.13437 -0.00001 0.00144 -0.00243 -0.00099 -3.13536 D22 0.00758 -0.00002 0.00133 -0.00259 -0.00127 0.00631 D23 0.00030 0.00000 0.00023 -0.00055 -0.00032 -0.00003 D24 -3.14094 0.00000 0.00011 -0.00071 -0.00060 -3.14154 D25 -0.00051 0.00000 0.00011 -0.00020 -0.00010 -0.00061 D26 3.14140 0.00000 -0.00022 0.00068 0.00046 -3.14132 D27 3.14112 -0.00001 -0.00024 0.00053 0.00028 3.14140 D28 -0.00015 -0.00001 -0.00057 0.00140 0.00084 0.00068 D29 0.00038 0.00000 0.00002 -0.00004 -0.00001 0.00036 D30 -3.14114 0.00000 0.00005 -0.00017 -0.00011 -3.14125 D31 -3.14154 0.00000 0.00035 -0.00093 -0.00058 3.14107 D32 0.00013 0.00000 0.00038 -0.00106 -0.00067 -0.00055 D33 0.00006 0.00000 -0.00003 -0.00002 -0.00004 0.00002 D34 -3.14149 0.00000 0.00008 -0.00016 -0.00008 -3.14157 D35 3.14158 0.00000 -0.00006 0.00011 0.00005 -3.14156 D36 0.00003 0.00000 0.00004 -0.00003 0.00002 0.00004 D37 -0.00041 0.00000 -0.00010 0.00032 0.00022 -0.00020 D38 3.14080 0.00001 0.00002 0.00049 0.00051 3.14131 D39 3.14114 0.00000 -0.00020 0.00046 0.00025 3.14139 D40 -0.00083 0.00000 -0.00008 0.00062 0.00055 -0.00028 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.047142 0.001800 NO RMS Displacement 0.009724 0.001200 NO Predicted change in Energy=-1.553689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:56:00 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 0.058423 -0.016239 0.003828 2 47 0 0.009622 -0.179434 2.812284 3 47 0 2.476575 -0.055769 1.451415 4 47 0 2.401144 -0.480187 4.345014 5 47 0 -0.038579 -0.289440 5.646108 6 47 0 -2.433999 0.002563 4.283249 7 47 0 -2.406569 -0.182610 1.361894 8 7 0 0.101624 0.157897 -2.319706 9 6 0 -1.052903 0.123142 -3.038164 10 6 0 -1.067433 0.231997 -4.438710 11 6 0 0.154457 0.382884 -5.121509 12 6 0 1.349320 0.419149 -4.378222 13 6 0 1.282083 0.303485 -2.979658 14 1 0 0.174732 0.469884 -6.204420 15 1 0 -1.969924 0.005635 -2.469055 16 1 0 -2.011928 0.199591 -4.972609 17 1 0 2.313162 0.534028 -4.864052 18 1 0 2.176720 0.325798 -2.365051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813616 0.000000 3 Ag 2.818605 2.820127 0.000000 4 Ag 4.954743 2.856413 2.925531 0.000000 5 Ag 5.649723 2.836369 4.896535 2.771549 0.000000 6 Ag 4.952369 2.857997 5.668900 4.859575 2.771405 7 Ag 2.819257 2.818088 4.885612 5.665833 4.896252 8 N 2.330451 5.143887 4.461772 7.079085 7.979597 9 C 3.241634 5.953844 5.713629 8.173480 8.753038 10 C 4.589697 7.342086 6.880144 9.470588 10.150566 11 C 5.141752 7.955014 6.984840 9.767679 10.790314 12 C 4.588937 7.338696 5.956586 8.832326 10.144731 13 C 3.240487 5.949702 4.603291 7.450990 8.746402 14 H 6.228338 9.041561 8.011655 10.823590 11.876746 15 H 3.198410 5.643173 5.928340 8.110105 8.347038 16 H 5.394244 8.052011 7.840916 10.332251 10.811587 17 H 5.392857 8.046208 6.345053 9.265164 10.801493 18 H 3.196211 5.635279 3.847196 6.762022 8.334551 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927347 0.000000 8 N 7.074781 4.467791 0.000000 9 C 7.451514 4.613720 1.360265 0.000000 10 C 8.831349 5.967595 2.421231 1.404844 0.000000 11 C 9.761877 6.993794 2.811319 2.421881 1.407834 12 C 9.460874 6.886055 2.421257 2.766595 2.424743 13 C 8.163923 5.717650 1.360227 2.342670 2.766617 14 H 10.817351 8.021096 3.897908 3.413575 2.171934 15 H 6.768234 3.860346 2.082498 1.085643 2.178364 16 H 9.267571 6.358282 3.392158 2.160474 1.085435 17 H 10.319453 7.845498 3.392060 3.851374 3.420608 18 H 8.097105 5.929177 2.082372 3.305241 3.851414 11 12 13 14 15 11 C 0.000000 12 C 1.407654 0.000000 13 C 2.421853 1.404949 0.000000 14 H 1.086589 2.171919 3.413650 0.000000 15 H 3.419185 3.851401 3.305296 4.332208 0.000000 16 H 2.179219 3.420452 3.851384 2.524263 2.511407 17 H 2.179252 1.085458 2.160374 2.524596 4.935589 18 H 3.419192 2.178569 1.085641 4.332375 4.160286 16 17 18 16 H 0.000000 17 H 4.339360 0.000000 18 H 4.935592 2.511371 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 2.097758 -0.001144 0.018157 2 47 0 -0.715857 -0.000174 0.015986 3 47 0 0.693409 2.439755 -0.101623 4 47 0 -2.221010 2.423654 0.152611 5 47 0 -3.551658 0.000132 -0.040776 6 47 0 -2.216638 -2.424617 -0.178621 7 47 0 0.688815 -2.437818 0.178484 8 7 0 4.427910 -0.000348 -0.019167 9 6 0 5.122523 -1.164487 0.093150 10 6 0 6.526567 -1.204675 0.068002 11 6 0 7.238588 0.000880 -0.079168 12 6 0 6.519997 1.205679 -0.195687 13 6 0 5.116081 1.164332 -0.161146 14 1 0 8.324929 0.001209 -0.102396 15 1 0 4.531339 -2.068215 0.204499 16 1 0 7.040826 -2.156054 0.160658 17 1 0 7.028733 2.157604 -0.310772 18 1 0 4.519790 2.067482 -0.247002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924957 0.0872381 0.0602020 Leave Link 202 at Wed Jul 16 12:56:11 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 1826.3867458418 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 12:56:22 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= 4347 LenP2D= 18264. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 12:56:39 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:56:50 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= 0.7574 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= 10069.0372964946 Leave Link 401 at Wed Jul 16 12:57:10 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86580927947 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86580927947 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 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=1.27D-04 MaxDP=4.30D-03 OVMax= 6.46D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86588330843 Delta-E= -0.000074028962 Rises=F Damp=T DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86588330843 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.336D+01 0.436D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=3.71D-03 DE=-7.40D-05 OVMax= 9.08D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613300122 Delta-E= -0.000249692792 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613300122 IErMin= 3 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D+00 0.538D+00 0.881D+00 Coeff: -0.419D+00 0.538D+00 0.881D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=7.84D-05 DE=-2.50D-04 OVMax= 2.47D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613304604 Delta-E= -0.000000044819 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613304604 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.139D+00 0.499D+00 0.471D+00 Coeff: -0.110D+00 0.139D+00 0.499D+00 0.471D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=5.60D-05 DE=-4.48D-08 OVMax= 8.59D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86613308535 Delta-E= -0.000000039308 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613308535 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-01-0.565D-01 0.464D-01 0.243D+00 0.724D+00 Coeff: 0.433D-01-0.565D-01 0.464D-01 0.243D+00 0.724D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=2.22D-05 DE=-3.93D-08 OVMax= 6.81D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613308942 Delta-E= -0.000000004066 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613308942 IErMin= 6 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-01-0.455D-01-0.426D-02 0.122D+00 0.464D+00 0.429D+00 Coeff: 0.351D-01-0.455D-01-0.426D-02 0.122D+00 0.464D+00 0.429D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=8.06D-06 DE=-4.07D-09 OVMax= 2.78D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613309051 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613309051 IErMin= 7 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.173D-01-0.727D-02 0.357D-01 0.157D+00 0.237D+00 Coeff-Com: 0.582D+00 Coeff: 0.133D-01-0.173D-01-0.727D-02 0.357D-01 0.157D+00 0.237D+00 Coeff: 0.582D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.01D-06 DE=-1.09D-09 OVMax= 2.29D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613309065 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613309065 IErMin= 8 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.379D-02-0.257D-02-0.164D-01-0.505D-01 0.821D-02 Coeff-Com: 0.338D+00 0.723D+00 Coeff: -0.290D-02 0.379D-02-0.257D-02-0.164D-01-0.505D-01 0.821D-02 Coeff: 0.338D+00 0.723D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=2.43D-06 DE=-1.41D-10 OVMax= 2.30D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613309074 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613309074 IErMin= 9 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.655D-02 0.342D-03-0.187D-01-0.694D-01-0.527D-01 Coeff-Com: 0.572D-01 0.415D+00 0.667D+00 Coeff: -0.504D-02 0.655D-02 0.342D-03-0.187D-01-0.694D-01-0.527D-01 Coeff: 0.572D-01 0.415D+00 0.667D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=2.45D-06 DE=-8.91D-11 OVMax= 1.59D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613309077 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613309077 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.192D-02 0.666D-03-0.436D-02-0.183D-01-0.221D-01 Coeff-Com: -0.458D-01 0.162D-01 0.278D+00 0.795D+00 Coeff: -0.148D-02 0.192D-02 0.666D-03-0.436D-02-0.183D-01-0.221D-01 Coeff: -0.458D-01 0.162D-01 0.278D+00 0.795D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=1.22D-06 DE=-3.50D-11 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613309078 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613309078 IErMin=11 ErrMin= 6.78D-08 ErrMax= 6.78D-08 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.142D-02 0.177D-03 0.455D-02 0.159D-01 0.105D-01 Coeff-Com: -0.386D-01-0.150D+00-0.877D-01 0.381D+00 0.864D+00 Coeff: 0.109D-02-0.142D-02 0.177D-03 0.455D-02 0.159D-01 0.105D-01 Coeff: -0.386D-01-0.150D+00-0.877D-01 0.381D+00 0.864D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.34D-06 DE=-2.27D-12 OVMax= 8.60D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86613309077 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86613309078 IErMin=12 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 8.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.146D-02-0.852D-04 0.421D-02 0.155D-01 0.128D-01 Coeff-Com: -0.138D-01-0.101D+00-0.127D+00-0.179D-01 0.584D+00 0.643D+00 Coeff: 0.113D-02-0.146D-02-0.852D-04 0.421D-02 0.155D-01 0.128D-01 Coeff: -0.138D-01-0.101D+00-0.127D+00-0.179D-01 0.584D+00 0.643D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=5.57D-07 DE= 1.00D-11 OVMax= 4.34D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613309078 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613309078 IErMin=13 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 9.10D-14 BMatP= 4.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.289D-03-0.134D-03 0.608D-03 0.268D-02 0.382D-02 Coeff-Com: 0.927D-02 0.219D-02-0.405D-01-0.173D+00-0.152D-01 0.368D+00 Coeff-Com: 0.842D+00 Coeff: 0.223D-03-0.289D-03-0.134D-03 0.608D-03 0.268D-02 0.382D-02 Coeff: 0.927D-02 0.219D-02-0.405D-01-0.173D+00-0.152D-01 0.368D+00 Coeff: 0.842D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.47D-07 DE=-1.27D-11 OVMax= 2.98D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86613309077 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 6.52D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86613309078 IErMin=14 ErrMin= 6.52D-09 ErrMax= 6.52D-09 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 9.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.132D-03-0.634D-04-0.518D-03-0.165D-02-0.383D-03 Coeff-Com: 0.851D-02 0.223D-01 0.291D-02-0.101D+00-0.136D+00 0.971D-01 Coeff-Com: 0.510D+00 0.599D+00 Coeff: -0.101D-03 0.132D-03-0.634D-04-0.518D-03-0.165D-02-0.383D-03 Coeff: 0.851D-02 0.223D-01 0.291D-02-0.101D+00-0.136D+00 0.971D-01 Coeff: 0.510D+00 0.599D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=1.06D-07 DE= 9.55D-12 OVMax= 7.96D-07 SCF Done: E(UB+HF-LYP) = -1268.86613309 A.U. after 14 cycles Convg = 0.2897D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691165431D+02 PE=-6.422404616293D+03 EE= 2.702582620817D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:00:56 2008, MaxMem= 1009254400 cpu: 855.6 (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= 4347 LenP2D= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:01:18 2008, MaxMem= 1009254400 cpu: 43.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:01:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:02:41 2008, MaxMem= 1009254400 cpu: 247.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.27526476D+00-1.48046490D-03-4.16116860D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000034298 0.000036737 0.000015148 2 47 0.000024335 0.000048924 -0.000168462 3 47 0.000004936 0.000023591 0.000051960 4 47 0.000049630 -0.000015607 0.000038117 5 47 -0.000014287 -0.000053988 0.000096412 6 47 0.000005321 0.000020560 -0.000009658 7 47 -0.000031563 -0.000007150 0.000009996 8 7 0.000001825 0.000002595 -0.000047284 9 6 -0.000038851 -0.000082525 0.000055425 10 6 0.000125624 0.000089364 -0.000101169 11 6 -0.000096648 -0.000018825 0.000035492 12 6 0.000013457 -0.000013578 0.000006361 13 6 -0.000005855 -0.000031821 0.000006148 14 1 0.000009223 -0.000000639 -0.000001740 15 1 0.000003451 0.000030336 -0.000004657 16 1 -0.000022025 -0.000039406 0.000019656 17 1 -0.000001231 0.000006385 0.000003006 18 1 0.000006954 0.000005046 -0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168462 RMS 0.000047016 Leave Link 716 at Wed Jul 16 13:02:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085728 RMS 0.000022940 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.38D+00 RLast= 5.02D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00056 0.00114 0.00270 0.00844 0.01362 Eigenvalues --- 0.01820 0.01965 0.02008 0.02080 0.02229 Eigenvalues --- 0.02411 0.02492 0.03014 0.03169 0.04383 Eigenvalues --- 0.05449 0.06271 0.07312 0.07413 0.08046 Eigenvalues --- 0.08781 0.09434 0.09593 0.10073 0.10699 Eigenvalues --- 0.11847 0.12837 0.15996 0.16000 0.16014 Eigenvalues --- 0.16031 0.17006 0.21746 0.22024 0.23422 Eigenvalues --- 0.23913 0.24834 0.31119 0.35015 0.35178 Eigenvalues --- 0.35348 0.36088 0.36405 0.42708 0.43539 Eigenvalues --- 0.47120 0.50240 0.526461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.92125864D-06. Quartic linear search produced a step of 0.38266. Iteration 1 RMS(Cart)= 0.00381927 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31696 -0.00002 -0.00003 -0.00145 -0.00149 5.31548 R2 5.32639 0.00006 0.00022 0.00061 0.00084 5.32723 R3 5.32762 0.00001 0.00033 0.00268 0.00303 5.33065 R4 4.40391 0.00003 0.00016 0.00077 0.00092 4.40484 R5 5.32927 -0.00004 -0.00007 -0.00172 -0.00181 5.32746 R6 5.39784 0.00005 0.00074 0.00108 0.00179 5.39963 R7 5.35996 0.00008 0.00057 0.00129 0.00186 5.36182 R8 5.40083 0.00000 0.00032 -0.00098 -0.00067 5.40016 R9 5.32542 0.00001 0.00034 0.00097 0.00129 5.32671 R10 5.52845 0.00001 -0.00032 0.00111 0.00080 5.52925 R11 5.23747 0.00001 -0.00001 0.00149 0.00149 5.23896 R12 5.23720 0.00001 -0.00020 -0.00041 -0.00060 5.23660 R13 5.53188 -0.00001 -0.00054 -0.00070 -0.00124 5.53064 R14 2.57053 0.00000 0.00002 0.00006 0.00008 2.57061 R15 2.57046 -0.00001 -0.00002 -0.00008 -0.00010 2.57036 R16 2.65477 0.00004 -0.00003 -0.00002 -0.00005 2.65472 R17 2.05157 -0.00001 0.00000 -0.00001 -0.00001 2.05156 R18 2.66042 -0.00009 0.00004 0.00006 0.00010 2.66052 R19 2.05118 0.00001 -0.00002 0.00001 -0.00002 2.05116 R20 2.66008 0.00001 -0.00002 -0.00005 -0.00007 2.66001 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65497 0.00000 0.00002 0.00007 0.00009 2.65506 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 A1 2.09658 -0.00001 0.00002 -0.00018 -0.00018 2.09641 A2 2.09117 0.00002 -0.00036 0.00031 -0.00004 2.09113 A3 2.09543 -0.00001 0.00034 -0.00012 0.00022 2.09565 A4 2.12609 0.00002 -0.00003 0.00027 0.00024 2.12633 A5 2.12337 0.00000 0.00036 -0.00026 0.00008 2.12345 A6 2.09288 -0.00001 0.00019 -0.00039 -0.00021 2.09267 A7 3.02758 0.00000 0.00260 -0.00659 -0.00401 3.02357 A8 2.09637 0.00002 0.00011 0.00114 0.00125 2.09762 A9 2.03352 -0.00002 -0.00027 -0.00004 -0.00031 2.03321 A10 3.03103 -0.00003 0.00116 -0.00364 -0.00249 3.02854 A11 2.09393 -0.00001 -0.00028 -0.00076 -0.00104 2.09289 A12 2.08047 0.00001 0.00023 -0.00040 -0.00019 2.08028 A13 2.06807 0.00000 0.00044 -0.00132 -0.00090 2.06717 A14 2.13797 -0.00001 0.00012 -0.00039 -0.00028 2.13769 A15 2.06688 0.00002 0.00025 0.00032 0.00055 2.06744 A16 2.07737 -0.00001 0.00050 -0.00163 -0.00116 2.07621 A17 2.10478 0.00000 -0.00009 0.00003 -0.00006 2.10471 A18 2.10345 0.00000 0.00009 -0.00006 0.00003 2.10348 A19 2.07494 0.00000 0.00000 0.00004 0.00004 2.07498 A20 2.13336 -0.00002 0.00000 -0.00005 -0.00005 2.13332 A21 2.02953 0.00001 -0.00001 -0.00001 -0.00002 2.02951 A22 2.12030 0.00001 0.00001 0.00006 0.00007 2.12036 A23 2.07470 0.00002 0.00000 0.00001 0.00001 2.07470 A24 2.09100 -0.00004 0.00007 0.00010 0.00016 2.09116 A25 2.11749 0.00002 -0.00006 -0.00011 -0.00017 2.11732 A26 2.07531 0.00000 0.00000 0.00001 0.00002 2.07533 A27 2.10381 0.00001 -0.00003 -0.00008 -0.00011 2.10371 A28 2.10406 -0.00001 0.00003 0.00006 0.00009 2.10415 A29 2.07475 0.00000 -0.00001 -0.00002 -0.00003 2.07472 A30 2.11779 0.00000 0.00001 0.00005 0.00006 2.11784 A31 2.09065 0.00000 -0.00001 -0.00002 -0.00003 2.09062 A32 2.13331 0.00000 0.00000 0.00000 0.00000 2.13332 A33 2.02939 0.00001 0.00001 0.00003 0.00004 2.02942 A34 2.12048 -0.00001 -0.00001 -0.00003 -0.00004 2.12044 A35 3.14123 0.00001 0.00021 0.00016 0.00035 3.14157 A36 3.16084 -0.00004 -0.00300 0.00110 -0.00190 3.15894 A37 3.14161 0.00000 -0.00030 -0.00008 -0.00039 3.14122 A38 3.17589 -0.00004 0.00242 -0.00487 -0.00244 3.17345 D1 2.98930 -0.00004 0.00575 -0.00833 -0.00258 2.98672 D2 -0.16940 -0.00002 0.00527 -0.00410 0.00116 -0.16823 D3 -0.18452 0.00001 0.00768 -0.00900 -0.00132 -0.18583 D4 2.93998 0.00003 0.00720 -0.00478 0.00242 2.94240 D5 0.08260 0.00004 0.00023 0.00727 0.00750 0.09009 D6 -3.06072 0.00005 -0.00190 0.00827 0.00638 -3.05434 D7 0.15603 -0.00002 -0.00459 0.00394 -0.00065 0.15538 D8 -2.98383 -0.00004 -0.00245 0.00293 0.00048 -2.98336 D9 3.09419 -0.00001 0.00508 -0.00240 0.00268 3.09687 D10 -0.05377 0.00000 0.00534 0.00028 0.00562 -0.04816 D11 -0.04913 0.00001 0.00295 -0.00139 0.00156 -0.04757 D12 3.08609 0.00002 0.00321 0.00129 0.00450 3.09059 D13 -0.22516 -0.00001 0.00463 -0.01237 -0.00773 -0.23290 D14 0.12296 -0.00004 -0.00510 0.00595 0.00086 0.12381 D15 0.11547 0.00005 0.00075 0.00540 0.00615 0.12162 D16 -0.25794 -0.00002 0.00421 -0.01047 -0.00626 -0.26421 D17 3.13576 0.00000 0.00036 0.00283 0.00318 3.13894 D18 -0.00622 0.00001 0.00022 0.00258 0.00280 -0.00343 D19 0.00043 -0.00001 0.00010 0.00019 0.00029 0.00072 D20 -3.14155 0.00001 -0.00004 -0.00006 -0.00010 3.14154 D21 -3.13536 0.00000 -0.00038 -0.00290 -0.00327 -3.13863 D22 0.00631 -0.00001 -0.00048 -0.00296 -0.00345 0.00287 D23 -0.00003 0.00000 -0.00012 -0.00026 -0.00038 -0.00041 D24 -3.14154 0.00000 -0.00023 -0.00033 -0.00056 3.14109 D25 -0.00061 0.00001 -0.00004 0.00000 -0.00003 -0.00064 D26 -3.14132 -0.00001 0.00018 0.00008 0.00025 -3.14107 D27 3.14140 -0.00001 0.00011 0.00026 0.00037 -3.14142 D28 0.00068 -0.00003 0.00032 0.00034 0.00066 0.00134 D29 0.00036 -0.00001 -0.00001 -0.00013 -0.00013 0.00023 D30 -3.14125 -0.00001 -0.00004 -0.00018 -0.00023 -3.14147 D31 3.14107 0.00001 -0.00022 -0.00020 -0.00042 3.14064 D32 -0.00055 0.00001 -0.00026 -0.00026 -0.00052 -0.00106 D33 0.00002 0.00000 -0.00002 0.00006 0.00004 0.00006 D34 -3.14157 0.00001 -0.00003 0.00005 0.00001 -3.14156 D35 -3.14156 0.00000 0.00002 0.00012 0.00014 -3.14142 D36 0.00004 0.00001 0.00001 0.00010 0.00011 0.00015 D37 -0.00020 0.00000 0.00008 0.00014 0.00022 0.00003 D38 3.14131 0.00000 0.00020 0.00021 0.00040 -3.14147 D39 3.14139 0.00000 0.00010 0.00015 0.00025 -3.14154 D40 -0.00028 0.00000 0.00021 0.00022 0.00043 0.00015 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.022253 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-1.105498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:03:03 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 0.057880 -0.012348 0.004353 2 47 0 0.009800 -0.179077 2.811825 3 47 0 2.476114 -0.043993 1.452865 4 47 0 2.401879 -0.484811 4.344470 5 47 0 -0.038680 -0.298110 5.646265 6 47 0 -2.432865 0.002457 4.283743 7 47 0 -2.408190 -0.184146 1.363111 8 7 0 0.101288 0.161958 -2.319655 9 6 0 -1.053206 0.126550 -3.038214 10 6 0 -1.067347 0.231699 -4.439019 11 6 0 0.154875 0.379483 -5.122010 12 6 0 1.349606 0.416619 -4.378620 13 6 0 1.281959 0.304839 -2.979710 14 1 0 0.175345 0.463366 -6.205163 15 1 0 -1.970396 0.011183 -2.468944 16 1 0 -2.011699 0.199164 -4.973147 17 1 0 2.313681 0.529205 -4.864529 18 1 0 2.176484 0.328337 -2.364983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812829 0.000000 3 Ag 2.819050 2.819170 0.000000 4 Ag 4.955216 2.857362 2.925954 0.000000 5 Ag 5.649969 2.837353 4.896260 2.772338 0.000000 6 Ag 4.951485 2.857641 5.666930 4.859616 2.771087 7 Ag 2.820858 2.818772 4.887139 5.667069 4.896220 8 N 2.330940 5.143613 4.462525 7.079661 7.980422 9 C 3.242070 5.953683 5.714453 8.174069 8.753843 10 C 4.590125 7.341915 6.880874 9.470934 10.151443 11 C 5.142231 7.954795 6.985447 9.767818 10.791308 12 C 4.589448 7.338422 5.957131 8.832449 10.145763 13 C 3.240928 5.949323 4.603848 7.451268 8.747290 14 H 6.228820 9.041361 8.012262 10.823643 11.877794 15 H 3.198696 5.643039 5.929172 8.110820 8.347682 16 H 5.394757 8.052038 7.841762 10.332739 10.812585 17 H 5.393323 8.045865 6.345425 9.265078 10.802539 18 H 3.196608 5.634831 3.847645 6.762305 8.335435 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926691 0.000000 8 N 7.074761 4.469903 0.000000 9 C 7.451839 4.615644 1.360308 0.000000 10 C 8.831974 5.969547 2.421213 1.404817 0.000000 11 C 9.762517 6.995983 2.811295 2.421909 1.407887 12 C 9.461245 6.888355 2.421258 2.766647 2.424770 13 C 8.163891 5.719826 1.360174 2.342692 2.766617 14 H 10.818149 8.023260 3.897884 3.413554 2.171916 15 H 6.768510 3.861924 2.082521 1.085640 2.178376 16 H 9.268554 6.360212 3.392214 2.160544 1.085427 17 H 10.319789 7.847830 3.392040 3.851427 3.420661 18 H 8.096780 5.931320 2.082348 3.305277 3.851416 11 12 13 14 15 11 C 0.000000 12 C 1.407618 0.000000 13 C 2.421846 1.404998 0.000000 14 H 1.086589 2.171942 3.413688 0.000000 15 H 3.419237 3.851449 3.305288 4.332206 0.000000 16 H 2.179155 3.420398 3.851382 2.524049 2.511589 17 H 2.179256 1.085460 2.160401 2.524701 4.935635 18 H 3.419169 2.178591 1.085641 4.332410 4.160289 16 17 18 16 H 0.000000 17 H 4.339313 0.000000 18 H 4.935594 2.511355 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 2.097765 -0.001452 0.016392 2 47 0 -0.715064 -0.000036 0.015190 3 47 0 0.692753 2.439218 -0.110555 4 47 0 -2.220865 2.424186 0.157423 5 47 0 -3.551968 -0.000048 -0.035213 6 47 0 -2.216307 -2.423527 -0.182467 7 47 0 0.687962 -2.439346 0.178774 8 7 0 4.428437 -0.000126 -0.018926 9 6 0 5.123160 -1.164218 0.093709 10 6 0 6.527277 -1.203703 0.073525 11 6 0 7.239287 0.002494 -0.068875 12 6 0 6.520593 1.207138 -0.185916 13 6 0 5.116531 1.165056 -0.156589 14 1 0 8.325708 0.003269 -0.087981 15 1 0 4.531957 -2.068348 0.201612 16 1 0 7.041800 -2.154948 0.165994 17 1 0 7.029256 2.159528 -0.297444 18 1 0 4.520149 2.068053 -0.243422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924482 0.0872288 0.0601984 Leave Link 202 at Wed Jul 16 13:03:14 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 1826.2547937192 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 13:03:25 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= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:03:42 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:03:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 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= 10069.1865185269 Leave Link 401 at Wed Jul 16 13:04:13 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86610590535 DIIS: error= 4.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86610590535 IErMin= 1 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 3.79D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=1.24D-03 OVMax= 1.69D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86613437326 Delta-E= -0.000028467900 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86613437326 IErMin= 2 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 3.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-01 0.109D+01 Coeff: -0.929D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.50D-04 DE=-2.85D-05 OVMax= 5.90D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613484417 Delta-E= -0.000000470917 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613484417 IErMin= 3 ErrMin= 8.48D-06 ErrMax= 8.48D-06 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.373D+00 0.663D+00 Coeff: -0.360D-01 0.373D+00 0.663D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.00D-04 DE=-4.71D-07 OVMax= 2.90D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613487102 Delta-E= -0.000000026844 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613487102 IErMin= 4 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.530D-01 0.396D+00 0.558D+00 Coeff: -0.678D-02 0.530D-01 0.396D+00 0.558D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.61D-05 DE=-2.68D-08 OVMax= 9.76D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86613488725 Delta-E= -0.000000016231 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613488725 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04-0.835D-02 0.114D+00 0.235D+00 0.658D+00 Coeff: -0.226D-04-0.835D-02 0.114D+00 0.235D+00 0.658D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=2.98D-05 DE=-1.62D-08 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86613488906 Delta-E= -0.000000001811 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613488906 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.164D-01 0.172D-02 0.368D-01 0.441D+00 0.535D+00 Coeff: 0.131D-02-0.164D-01 0.172D-02 0.368D-01 0.441D+00 0.535D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=1.26D-05 DE=-1.81D-09 OVMax= 6.65D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613489011 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613489011 IErMin= 7 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-03-0.892D-02-0.200D-01-0.289D-01 0.166D+00 0.313D+00 Coeff-Com: 0.578D+00 Coeff: 0.847D-03-0.892D-02-0.200D-01-0.289D-01 0.166D+00 0.313D+00 Coeff: 0.578D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=6.69D-06 DE=-1.06D-09 OVMax= 4.89D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613489045 Delta-E= -0.000000000341 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613489045 IErMin= 8 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.284D-02-0.867D-02-0.357D-01-0.110D+00-0.807D-01 Coeff-Com: 0.291D+00 0.942D+00 Coeff: -0.144D-03 0.284D-02-0.867D-02-0.357D-01-0.110D+00-0.807D-01 Coeff: 0.291D+00 0.942D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=9.31D-06 DE=-3.41D-10 OVMax= 6.81D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613489074 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613489074 IErMin= 9 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.506D-02 0.204D-02-0.147D-01-0.132D+00-0.167D+00 Coeff-Com: -0.211D-01 0.661D+00 0.667D+00 Coeff: -0.391D-03 0.506D-02 0.204D-02-0.147D-01-0.132D+00-0.167D+00 Coeff: -0.211D-01 0.661D+00 0.667D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=5.62D-06 DE=-2.91D-10 OVMax= 4.14D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613489084 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613489084 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.227D-02 0.376D-02-0.288D-03-0.493D-01-0.841D-01 Coeff-Com: -0.932D-01 0.156D+00 0.391D+00 0.674D+00 Coeff: -0.196D-03 0.227D-02 0.376D-02-0.288D-03-0.493D-01-0.841D-01 Coeff: -0.932D-01 0.156D+00 0.391D+00 0.674D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=2.81D-06 DE=-9.28D-11 OVMax= 1.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613489084 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613489084 IErMin=11 ErrMin= 5.84D-08 ErrMax= 5.84D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.436D-03 0.152D-02 0.377D-02 0.172D-01 0.791D-02 Coeff-Com: -0.389D-01-0.126D+00-0.153D-01 0.322D+00 0.828D+00 Coeff: 0.213D-04-0.436D-03 0.152D-02 0.377D-02 0.172D-01 0.791D-02 Coeff: -0.389D-01-0.126D+00-0.153D-01 0.322D+00 0.828D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=1.14D-06 DE=-3.64D-12 OVMax= 9.97D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86613489085 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613489085 IErMin=12 ErrMin= 4.43D-08 ErrMax= 4.43D-08 EMaxC= 1.00D-01 BMatC= 7.65D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-04-0.904D-03 0.101D-03 0.271D-02 0.247D-01 0.281D-01 Coeff-Com: -0.113D-02-0.123D+00-0.111D+00 0.265D-01 0.584D+00 0.570D+00 Coeff: 0.662D-04-0.904D-03 0.101D-03 0.271D-02 0.247D-01 0.281D-01 Coeff: -0.113D-02-0.123D+00-0.111D+00 0.265D-01 0.584D+00 0.570D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=5.07D-07 DE=-7.28D-12 OVMax= 3.19D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613489085 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86613489085 IErMin=13 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 7.52D-14 BMatP= 7.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-04-0.405D-03-0.176D-03 0.913D-03 0.987D-02 0.136D-01 Coeff-Com: 0.573D-02-0.435D-01-0.569D-01-0.419D-01 0.172D+00 0.303D+00 Coeff-Com: 0.638D+00 Coeff: 0.315D-04-0.405D-03-0.176D-03 0.913D-03 0.987D-02 0.136D-01 Coeff: 0.573D-02-0.435D-01-0.569D-01-0.419D-01 0.172D+00 0.303D+00 Coeff: 0.638D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=1.15D-07 DE= 4.55D-13 OVMax= 8.41D-07 SCF Done: E(UB+HF-LYP) = -1268.86613489 A.U. after 13 cycles Convg = 0.3399D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245689640972D+02 PE=-6.422141383493D+03 EE= 2.702451490785D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:07:46 2008, MaxMem= 1009254400 cpu: 805.7 (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= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:08:08 2008, MaxMem= 1009254400 cpu: 43.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:08:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:09:31 2008, MaxMem= 1009254400 cpu: 247.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.27604000D+00-7.27200543D-04-3.68030027D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000065104 0.000062064 -0.000003223 2 47 0.000005257 0.000042432 -0.000078666 3 47 0.000003577 0.000015676 0.000035160 4 47 -0.000014889 -0.000013319 0.000036501 5 47 0.000038324 -0.000045457 0.000038759 6 47 -0.000008589 0.000015370 -0.000003453 7 47 0.000055958 -0.000005733 -0.000029273 8 7 -0.000048871 -0.000014688 -0.000002763 9 6 -0.000010954 -0.000113143 0.000067984 10 6 0.000157106 0.000133923 -0.000132824 11 6 -0.000136815 -0.000035549 0.000042861 12 6 0.000024663 -0.000013238 0.000041182 13 6 0.000012829 -0.000012296 -0.000030811 14 1 0.000017663 0.000007460 -0.000001185 15 1 0.000000053 0.000036623 -0.000006450 16 1 -0.000034058 -0.000058044 0.000030330 17 1 -0.000004047 0.000011042 0.000000616 18 1 0.000007898 -0.000013124 -0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157106 RMS 0.000051334 Leave Link 716 at Wed Jul 16 13:09:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111233 RMS 0.000023345 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.63D+00 RLast= 2.06D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00054 0.00112 0.00199 0.00730 0.01271 Eigenvalues --- 0.01821 0.01967 0.02009 0.02100 0.02233 Eigenvalues --- 0.02420 0.02482 0.02733 0.03217 0.04339 Eigenvalues --- 0.05204 0.06482 0.07265 0.07915 0.08185 Eigenvalues --- 0.08719 0.09404 0.09906 0.10226 0.10679 Eigenvalues --- 0.11824 0.12854 0.15993 0.16001 0.16014 Eigenvalues --- 0.16046 0.17073 0.21651 0.22030 0.23417 Eigenvalues --- 0.23939 0.24839 0.31080 0.35015 0.35177 Eigenvalues --- 0.35349 0.36010 0.36396 0.42715 0.43521 Eigenvalues --- 0.47106 0.50767 0.524431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.01660240D-07. Quartic linear search produced a step of 0.38705. Iteration 1 RMS(Cart)= 0.00188057 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31548 0.00000 -0.00058 0.00012 -0.00045 5.31502 R2 5.32723 0.00004 0.00033 0.00088 0.00121 5.32844 R3 5.33065 -0.00005 0.00117 -0.00090 0.00028 5.33093 R4 4.40484 -0.00001 0.00036 -0.00011 0.00024 4.40508 R5 5.32746 -0.00003 -0.00070 -0.00066 -0.00137 5.32609 R6 5.39963 0.00002 0.00069 0.00049 0.00118 5.40082 R7 5.36182 0.00004 0.00072 0.00140 0.00211 5.36393 R8 5.40016 -0.00001 -0.00026 -0.00026 -0.00053 5.39963 R9 5.32671 -0.00001 0.00050 -0.00007 0.00043 5.32714 R10 5.52925 0.00001 0.00031 0.00012 0.00043 5.52968 R11 5.23896 -0.00003 0.00058 -0.00056 0.00002 5.23898 R12 5.23660 0.00002 -0.00023 0.00020 -0.00003 5.23657 R13 5.53064 0.00001 -0.00048 0.00053 0.00006 5.53070 R14 2.57061 -0.00002 0.00003 -0.00005 -0.00001 2.57059 R15 2.57036 0.00001 -0.00004 0.00004 0.00001 2.57036 R16 2.65472 0.00005 -0.00002 0.00009 0.00007 2.65478 R17 2.05156 -0.00001 0.00000 -0.00001 -0.00001 2.05155 R18 2.66052 -0.00011 0.00004 -0.00015 -0.00011 2.66041 R19 2.05116 0.00002 -0.00001 0.00001 0.00001 2.05117 R20 2.66001 0.00003 -0.00003 0.00006 0.00003 2.66004 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65506 -0.00003 0.00004 -0.00005 -0.00001 2.65505 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05157 A1 2.09641 -0.00001 -0.00007 -0.00019 -0.00026 2.09614 A2 2.09113 0.00003 -0.00002 0.00003 0.00002 2.09114 A3 2.09565 -0.00002 0.00008 0.00016 0.00025 2.09590 A4 2.12633 0.00002 0.00009 0.00032 0.00041 2.12674 A5 2.12345 0.00000 0.00003 0.00009 0.00013 2.12357 A6 2.09267 -0.00001 -0.00008 0.00003 -0.00005 2.09262 A7 3.02357 0.00001 -0.00155 0.00138 -0.00017 3.02340 A8 2.09762 0.00000 0.00049 0.00004 0.00053 2.09815 A9 2.03321 -0.00001 -0.00012 -0.00039 -0.00051 2.03270 A10 3.02854 -0.00002 -0.00096 -0.00033 -0.00129 3.02725 A11 2.09289 0.00000 -0.00040 -0.00006 -0.00047 2.09242 A12 2.08028 0.00000 -0.00007 0.00019 0.00011 2.08039 A13 2.06717 0.00000 -0.00035 0.00039 0.00004 2.06721 A14 2.13769 -0.00001 -0.00011 -0.00023 -0.00035 2.13734 A15 2.06744 0.00000 0.00021 0.00013 0.00034 2.06778 A16 2.07621 0.00001 -0.00045 0.00015 -0.00030 2.07592 A17 2.10471 0.00000 -0.00002 0.00004 0.00001 2.10473 A18 2.10348 0.00000 0.00001 -0.00003 -0.00002 2.10346 A19 2.07498 -0.00001 0.00002 -0.00001 0.00001 2.07499 A20 2.13332 -0.00001 -0.00002 -0.00002 -0.00004 2.13328 A21 2.02951 0.00001 -0.00001 0.00005 0.00004 2.02955 A22 2.12036 0.00000 0.00003 -0.00003 0.00000 2.12036 A23 2.07470 0.00002 0.00000 0.00003 0.00004 2.07474 A24 2.09116 -0.00006 0.00006 -0.00022 -0.00016 2.09101 A25 2.11732 0.00004 -0.00007 0.00019 0.00012 2.11744 A26 2.07533 0.00000 0.00001 -0.00002 -0.00001 2.07532 A27 2.10371 0.00002 -0.00004 0.00009 0.00005 2.10376 A28 2.10415 -0.00002 0.00004 -0.00008 -0.00004 2.10411 A29 2.07472 0.00001 -0.00001 0.00002 0.00001 2.07473 A30 2.11784 0.00000 0.00002 -0.00002 0.00000 2.11784 A31 2.09062 0.00000 -0.00001 0.00001 -0.00001 2.09062 A32 2.13332 0.00000 0.00000 -0.00001 -0.00001 2.13331 A33 2.02942 0.00001 0.00001 0.00003 0.00004 2.02946 A34 2.12044 0.00000 -0.00002 -0.00002 -0.00003 2.12041 A35 3.14157 0.00001 0.00013 0.00021 0.00034 3.14191 A36 3.15894 -0.00004 -0.00073 -0.00204 -0.00277 3.15617 A37 3.14122 0.00001 -0.00015 -0.00021 -0.00036 3.14086 A38 3.17345 -0.00005 -0.00095 0.00050 -0.00045 3.17300 D1 2.98672 -0.00004 -0.00100 0.00068 -0.00032 2.98640 D2 -0.16823 -0.00002 0.00045 0.00024 0.00069 -0.16754 D3 -0.18583 0.00002 -0.00051 0.00202 0.00151 -0.18432 D4 2.94240 0.00003 0.00094 0.00158 0.00252 2.94492 D5 0.09009 0.00003 0.00290 -0.00095 0.00196 0.09205 D6 -3.05434 0.00005 0.00247 -0.00054 0.00193 -3.05241 D7 0.15538 -0.00001 -0.00025 -0.00041 -0.00066 0.15472 D8 -2.98336 -0.00004 0.00018 -0.00082 -0.00064 -2.98399 D9 3.09687 -0.00001 0.00104 0.00038 0.00141 3.09828 D10 -0.04816 -0.00001 0.00217 0.00007 0.00225 -0.04591 D11 -0.04757 0.00002 0.00060 0.00078 0.00139 -0.04618 D12 3.09059 0.00002 0.00174 0.00048 0.00222 3.09282 D13 -0.23290 -0.00001 -0.00299 0.00289 -0.00010 -0.23300 D14 0.12381 -0.00003 0.00033 -0.00365 -0.00332 0.12049 D15 0.12162 0.00004 0.00238 0.00232 0.00470 0.12632 D16 -0.26421 -0.00002 -0.00242 -0.00025 -0.00267 -0.26688 D17 3.13894 -0.00001 0.00123 -0.00051 0.00073 3.13967 D18 -0.00343 0.00001 0.00108 -0.00009 0.00099 -0.00243 D19 0.00072 -0.00002 0.00011 -0.00021 -0.00010 0.00063 D20 3.14154 0.00001 -0.00004 0.00021 0.00017 -3.14147 D21 -3.13863 0.00001 -0.00127 0.00051 -0.00075 -3.13938 D22 0.00287 0.00001 -0.00133 0.00047 -0.00087 0.00200 D23 -0.00041 0.00001 -0.00015 0.00022 0.00007 -0.00034 D24 3.14109 0.00001 -0.00022 0.00017 -0.00005 3.14104 D25 -0.00064 0.00001 -0.00001 0.00011 0.00010 -0.00054 D26 -3.14107 -0.00001 0.00010 -0.00035 -0.00025 -3.14132 D27 -3.14142 -0.00001 0.00014 -0.00033 -0.00018 3.14159 D28 0.00134 -0.00004 0.00025 -0.00079 -0.00053 0.00081 D29 0.00023 -0.00001 -0.00005 -0.00002 -0.00007 0.00016 D30 -3.14147 -0.00001 -0.00009 0.00003 -0.00006 -3.14153 D31 3.14064 0.00002 -0.00016 0.00045 0.00028 3.14092 D32 -0.00106 0.00002 -0.00020 0.00050 0.00030 -0.00076 D33 0.00006 0.00000 0.00002 0.00003 0.00005 0.00011 D34 -3.14156 0.00001 0.00001 0.00009 0.00010 -3.14146 D35 -3.14142 0.00000 0.00005 -0.00002 0.00003 -3.14139 D36 0.00015 0.00000 0.00004 0.00004 0.00008 0.00023 D37 0.00003 0.00000 0.00009 -0.00013 -0.00005 -0.00002 D38 -3.14147 0.00000 0.00016 -0.00008 0.00008 -3.14139 D39 -3.14154 -0.00001 0.00010 -0.00019 -0.00010 3.14154 D40 0.00015 -0.00001 0.00017 -0.00014 0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011347 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-6.451999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:09:53 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 0.057366 -0.010477 0.004397 2 47 0 0.010011 -0.177189 2.811641 3 47 0 2.475902 -0.039138 1.453712 4 47 0 2.402276 -0.484143 4.344923 5 47 0 -0.038725 -0.304114 5.646855 6 47 0 -2.432185 0.001291 4.284167 7 47 0 -2.408550 -0.184559 1.363448 8 7 0 0.101000 0.163264 -2.319779 9 6 0 -1.053439 0.128066 -3.038423 10 6 0 -1.067311 0.232033 -4.439354 11 6 0 0.155043 0.378231 -5.122326 12 6 0 1.349733 0.415124 -4.378829 13 6 0 1.281858 0.304626 -2.979834 14 1 0 0.175743 0.461122 -6.205552 15 1 0 -1.970806 0.014100 -2.469170 16 1 0 -2.011680 0.199466 -4.973456 17 1 0 2.313941 0.526605 -4.864726 18 1 0 2.176351 0.328067 -2.365057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812589 0.000000 3 Ag 2.819690 2.818447 0.000000 4 Ag 4.956120 2.857989 2.926183 0.000000 5 Ag 5.650910 2.838471 4.896529 2.772349 0.000000 6 Ag 4.951206 2.857361 5.665900 4.859151 2.771073 7 Ag 2.821004 2.818999 4.887450 5.667714 4.896727 8 N 2.331069 5.143507 4.463224 7.080484 7.981555 9 C 3.242196 5.953768 5.715198 8.174996 8.755025 10 C 4.590275 7.342003 6.881578 9.471771 10.152686 11 C 5.142366 7.954707 6.986048 9.768447 10.792516 12 C 4.589555 7.338157 5.957612 8.832914 10.146893 13 C 3.241034 5.949027 4.604373 7.451816 8.748386 14 H 6.228955 9.041277 8.012823 10.824209 11.879020 15 H 3.198847 5.643332 5.930013 8.111964 8.348896 16 H 5.394817 8.052133 7.842437 10.333562 10.813748 17 H 5.393417 8.045497 6.345783 9.265368 10.803631 18 H 3.196720 5.634405 3.848060 6.762733 8.336482 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926721 0.000000 8 N 7.074981 4.470456 0.000000 9 C 7.452338 4.616333 1.360300 0.000000 10 C 8.832663 5.970342 2.421214 1.404852 0.000000 11 C 9.763091 6.996714 2.811299 2.421913 1.407826 12 C 9.461589 6.888981 2.421251 2.766645 2.424725 13 C 8.164058 5.720359 1.360177 2.342694 2.766597 14 H 10.818823 8.024041 3.897889 3.413579 2.171893 15 H 6.769091 3.862648 2.082534 1.085633 2.178399 16 H 9.269287 6.360923 3.392157 2.160481 1.085430 17 H 10.320073 7.848428 3.392032 3.851423 3.420611 18 H 8.096763 5.931766 2.082377 3.305293 3.851399 11 12 13 14 15 11 C 0.000000 12 C 1.407635 0.000000 13 C 2.421859 1.404992 0.000000 14 H 1.086590 2.171932 3.413684 0.000000 15 H 3.419220 3.851441 3.305299 4.332211 0.000000 16 H 2.179176 3.420408 3.851360 2.524152 2.511469 17 H 2.179269 1.085458 2.160391 2.524677 4.935626 18 H 3.419172 2.178566 1.085642 4.332383 4.160328 16 17 18 16 H 0.000000 17 H 4.339336 0.000000 18 H 4.935574 2.511313 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 2.098097 -0.001738 0.015708 2 47 0 -0.714491 -0.000012 0.013227 3 47 0 0.692167 2.439038 -0.113254 4 47 0 -2.221416 2.424124 0.157598 5 47 0 -3.552623 -0.000414 -0.030607 6 47 0 -2.216071 -2.423021 -0.183740 7 47 0 0.688152 -2.439720 0.178070 8 7 0 4.428921 0.000194 -0.018003 9 6 0 5.123864 -1.163824 0.093951 10 6 0 6.528055 -1.202787 0.075545 11 6 0 7.239839 0.003788 -0.064145 12 6 0 6.520897 1.208375 -0.180455 13 6 0 5.116818 1.165801 -0.153061 14 1 0 8.326285 0.004994 -0.081778 15 1 0 4.532844 -2.068333 0.199586 16 1 0 7.042647 -2.154036 0.167631 17 1 0 7.029394 2.161080 -0.290015 18 1 0 4.520288 2.068741 -0.239495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924603 0.0872118 0.0601916 Leave Link 202 at Wed Jul 16 13:10:04 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 1826.1672599073 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 13:10:15 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= 4346 LenP2D= 18262. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:10:31 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:10:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 Leave Link 401 at Wed Jul 16 13:10:54 2008, MaxMem= 1009254400 cpu: 2.3 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86612843942 DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86612843942 IErMin= 1 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 9.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=6.56D-04 OVMax= 8.86D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86613571582 Delta-E= -0.000007276407 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86613571582 IErMin= 2 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 9.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-01 0.109D+01 Coeff: -0.914D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=7.95D-05 DE=-7.28D-06 OVMax= 1.43D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613582800 Delta-E= -0.000000112173 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613582800 IErMin= 3 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-01 0.344D+00 0.689D+00 Coeff: -0.331D-01 0.344D+00 0.689D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.47D-05 DE=-1.12D-07 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613583482 Delta-E= -0.000000006822 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613583482 IErMin= 4 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-02 0.649D-01 0.403D+00 0.540D+00 Coeff: -0.776D-02 0.649D-01 0.403D+00 0.540D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=2.41D-05 DE=-6.82D-09 OVMax= 3.27D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86613583828 Delta-E= -0.000000003460 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613583828 IErMin= 5 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 7.33D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-03-0.126D-02 0.140D+00 0.267D+00 0.596D+00 Coeff: -0.740D-03-0.126D-02 0.140D+00 0.267D+00 0.596D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=1.01D-05 DE=-3.46D-09 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613583861 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613583861 IErMin= 6 ErrMin= 4.76D-07 ErrMax= 4.76D-07 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 7.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-03-0.116D-01 0.203D-01 0.670D-01 0.361D+00 0.563D+00 Coeff: 0.783D-03-0.116D-01 0.203D-01 0.670D-01 0.361D+00 0.563D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=5.06D-06 DE=-3.32D-10 OVMax= 1.67D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613583871 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613583871 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-03-0.724D-02-0.901D-02-0.105D-02 0.138D+00 0.349D+00 Coeff-Com: 0.529D+00 Coeff: 0.615D-03-0.724D-02-0.901D-02-0.105D-02 0.138D+00 0.349D+00 Coeff: 0.529D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=1.52D-06 DE=-9.87D-11 OVMax= 9.38D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86613583874 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613583874 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04-0.198D-03-0.628D-02-0.162D-01-0.241D-01 0.160D-01 Coeff-Com: 0.205D+00 0.826D+00 Coeff: 0.612D-04-0.198D-03-0.628D-02-0.162D-01-0.241D-01 0.160D-01 Coeff: 0.205D+00 0.826D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=1.55D-06 DE=-3.37D-11 OVMax= 1.13D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613583873 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 7.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.86613583874 IErMin= 9 ErrMin= 7.30D-08 ErrMax= 7.30D-08 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 4.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.254D-02-0.789D-03-0.123D-01-0.658D-01-0.120D+00 Coeff-Com: -0.703D-01 0.589D+00 0.677D+00 Coeff: -0.181D-03 0.254D-02-0.789D-03-0.123D-01-0.658D-01-0.120D+00 Coeff: -0.703D-01 0.589D+00 0.677D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.15D-06 DE= 8.19D-12 OVMax= 8.52D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.86613583876 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613583876 IErMin=10 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 2.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.174D-02 0.137D-02-0.404D-02-0.345D-01-0.880D-01 Coeff-Com: -0.117D+00 0.151D+00 0.431D+00 0.659D+00 Coeff: -0.137D-03 0.174D-02 0.137D-02-0.404D-02-0.345D-01-0.880D-01 Coeff: -0.117D+00 0.151D+00 0.431D+00 0.659D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=6.93D-07 DE=-2.73D-11 OVMax= 5.01D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86613583876 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613583876 IErMin=11 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 7.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.334D-03 0.940D-03 0.462D-03-0.182D-02-0.196D-01 Coeff-Com: -0.446D-01-0.538D-01 0.773D-01 0.370D+00 0.671D+00 Coeff: -0.317D-04 0.334D-03 0.940D-03 0.462D-03-0.182D-02-0.196D-01 Coeff: -0.446D-01-0.538D-01 0.773D-01 0.370D+00 0.671D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=2.88D-07 DE=-1.36D-12 OVMax= 2.29D-06 SCF Done: E(UB+HF-LYP) = -1268.86613584 A.U. after 11 cycles Convg = 0.8318D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245689712117D+02 PE=-6.421966663460D+03 EE= 2.702364296503D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:14:01 2008, MaxMem= 1009254400 cpu: 704.5 (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= 4346 LenP2D= 18262. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:14:23 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:14:33 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 13:15:46 2008, MaxMem= 1009254400 cpu: 248.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.27694070D+00-1.49933398D-04-3.41389873D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000047856 0.000074295 -0.000002097 2 47 -0.000003846 0.000023462 -0.000007157 3 47 0.000001048 0.000015328 0.000015917 4 47 -0.000033868 -0.000014479 0.000022612 5 47 0.000045132 -0.000030579 -0.000014046 6 47 -0.000014891 0.000010845 -0.000002141 7 47 0.000069113 -0.000003604 -0.000029976 8 7 -0.000051922 -0.000031231 0.000017383 9 6 0.000006767 -0.000079439 0.000045744 10 6 0.000103558 0.000095624 -0.000087899 11 6 -0.000093973 -0.000028590 0.000026784 12 6 0.000019303 -0.000008894 0.000039751 13 6 0.000015179 -0.000001126 -0.000036951 14 1 0.000014004 0.000006782 -0.000000473 15 1 -0.000001642 0.000021680 -0.000004103 16 1 -0.000027388 -0.000041227 0.000019960 17 1 -0.000003477 0.000008107 -0.000000758 18 1 0.000004757 -0.000016954 -0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103558 RMS 0.000038000 Leave Link 716 at Wed Jul 16 13:15:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072745 RMS 0.000018587 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.47D+00 RLast= 9.84D-03 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00053 0.00117 0.00216 0.00581 0.01148 Eigenvalues --- 0.01825 0.01933 0.01979 0.02010 0.02104 Eigenvalues --- 0.02229 0.02377 0.02529 0.03105 0.04281 Eigenvalues --- 0.04920 0.06502 0.07168 0.07843 0.08430 Eigenvalues --- 0.08616 0.09382 0.09914 0.10536 0.10933 Eigenvalues --- 0.11843 0.12869 0.15986 0.16001 0.16016 Eigenvalues --- 0.16069 0.16185 0.21666 0.22022 0.23444 Eigenvalues --- 0.23828 0.24828 0.30964 0.35013 0.35175 Eigenvalues --- 0.35348 0.35750 0.36357 0.42667 0.43582 Eigenvalues --- 0.46564 0.49876 0.523381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.77330444D-06. Quartic linear search produced a step of 0.46183. Iteration 1 RMS(Cart)= 0.00877040 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00004465 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31502 0.00000 -0.00021 -0.00121 -0.00144 5.31359 R2 5.32844 0.00002 0.00056 0.00115 0.00174 5.33018 R3 5.33093 -0.00006 0.00013 0.00040 0.00055 5.33148 R4 4.40508 -0.00002 0.00011 0.00066 0.00077 4.40585 R5 5.32609 -0.00001 -0.00063 -0.00188 -0.00255 5.32355 R6 5.40082 0.00000 0.00055 0.00034 0.00084 5.40166 R7 5.36393 0.00000 0.00098 0.00092 0.00188 5.36582 R8 5.39963 0.00000 -0.00024 -0.00105 -0.00131 5.39832 R9 5.32714 -0.00002 0.00020 0.00068 0.00085 5.32799 R10 5.52968 0.00001 0.00020 0.00224 0.00248 5.53216 R11 5.23898 -0.00003 0.00001 0.00092 0.00097 5.23995 R12 5.23657 0.00002 -0.00001 0.00067 0.00067 5.23724 R13 5.53070 0.00001 0.00003 0.00027 0.00032 5.53102 R14 2.57059 -0.00002 -0.00001 -0.00005 -0.00005 2.57054 R15 2.57036 0.00002 0.00000 -0.00001 -0.00001 2.57036 R16 2.65478 0.00003 0.00003 0.00013 0.00016 2.65494 R17 2.05155 0.00000 -0.00001 -0.00002 -0.00003 2.05152 R18 2.66041 -0.00007 -0.00005 -0.00019 -0.00024 2.66016 R19 2.05117 0.00002 0.00000 0.00006 0.00006 2.05123 R20 2.66004 0.00002 0.00001 0.00006 0.00007 2.66011 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65505 -0.00003 -0.00001 -0.00003 -0.00004 2.65501 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05157 0.00000 0.00000 0.00000 0.00001 2.05157 A1 2.09614 0.00000 -0.00012 -0.00012 -0.00026 2.09588 A2 2.09114 0.00003 0.00001 0.00059 0.00062 2.09176 A3 2.09590 -0.00002 0.00011 -0.00047 -0.00036 2.09554 A4 2.12674 0.00001 0.00019 0.00033 0.00050 2.12724 A5 2.12357 -0.00001 0.00006 -0.00057 -0.00051 2.12306 A6 2.09262 0.00000 -0.00002 -0.00075 -0.00082 2.09180 A7 3.02340 0.00001 -0.00008 -0.00854 -0.00864 3.01476 A8 2.09815 0.00000 0.00024 0.00078 0.00104 2.09918 A9 2.03270 0.00000 -0.00023 0.00023 0.00002 2.03272 A10 3.02725 -0.00002 -0.00060 -0.00512 -0.00573 3.02153 A11 2.09242 0.00001 -0.00021 -0.00004 -0.00025 2.09217 A12 2.08039 0.00000 0.00005 -0.00103 -0.00104 2.07935 A13 2.06721 0.00000 0.00002 -0.00202 -0.00208 2.06514 A14 2.13734 0.00000 -0.00016 -0.00053 -0.00071 2.13663 A15 2.06778 -0.00001 0.00016 0.00018 0.00031 2.06809 A16 2.07592 0.00001 -0.00014 -0.00147 -0.00163 2.07429 A17 2.10473 0.00000 0.00001 0.00018 0.00019 2.10492 A18 2.10346 0.00000 -0.00001 -0.00021 -0.00022 2.10325 A19 2.07499 -0.00001 0.00000 0.00003 0.00003 2.07502 A20 2.13328 0.00000 -0.00002 -0.00006 -0.00008 2.13320 A21 2.02955 0.00001 0.00002 0.00005 0.00007 2.02962 A22 2.12036 0.00000 0.00000 0.00002 0.00001 2.12037 A23 2.07474 0.00001 0.00002 0.00005 0.00007 2.07481 A24 2.09101 -0.00004 -0.00007 -0.00028 -0.00035 2.09065 A25 2.11744 0.00003 0.00006 0.00023 0.00028 2.11772 A26 2.07532 0.00000 0.00000 -0.00001 -0.00002 2.07531 A27 2.10376 0.00002 0.00002 0.00009 0.00012 2.10387 A28 2.10411 -0.00001 -0.00002 -0.00008 -0.00010 2.10401 A29 2.07473 0.00000 0.00000 0.00000 0.00001 2.07473 A30 2.11784 -0.00001 0.00000 0.00000 0.00000 2.11784 A31 2.09062 0.00000 0.00000 0.00000 -0.00001 2.09061 A32 2.13331 0.00000 0.00000 -0.00001 -0.00001 2.13330 A33 2.02946 0.00000 0.00002 0.00004 0.00006 2.02952 A34 2.12041 0.00000 -0.00001 -0.00004 -0.00005 2.12036 A35 3.14191 0.00000 0.00016 -0.00007 0.00006 3.14198 A36 3.15617 -0.00003 -0.00128 0.00327 0.00199 3.15817 A37 3.14086 0.00002 -0.00017 0.00005 -0.00014 3.14073 A38 3.17300 -0.00005 -0.00021 -0.00612 -0.00632 3.16668 D1 2.98640 -0.00003 -0.00015 -0.01822 -0.01837 2.96803 D2 -0.16754 -0.00002 0.00032 -0.01523 -0.01492 -0.18246 D3 -0.18432 0.00001 0.00070 -0.01707 -0.01637 -0.20068 D4 2.94492 0.00003 0.00117 -0.01408 -0.01292 2.93201 D5 0.09205 0.00002 0.00090 0.01273 0.01363 0.10568 D6 -3.05241 0.00005 0.00089 0.01257 0.01346 -3.03896 D7 0.15472 -0.00001 -0.00031 0.00256 0.00225 0.15697 D8 -2.98399 -0.00003 -0.00029 0.00272 0.00242 -2.98158 D9 3.09828 -0.00001 0.00065 -0.00840 -0.00775 3.09053 D10 -0.04591 -0.00001 0.00104 -0.00737 -0.00633 -0.05224 D11 -0.04618 0.00002 0.00064 -0.00856 -0.00792 -0.05410 D12 3.09282 0.00002 0.00103 -0.00753 -0.00650 3.08632 D13 -0.23300 -0.00001 -0.00005 -0.02220 -0.02223 -0.25523 D14 0.12049 -0.00002 -0.00153 0.01634 0.01480 0.13529 D15 0.12632 0.00003 0.00217 -0.00098 0.00119 0.12751 D16 -0.26688 -0.00002 -0.00123 -0.00890 -0.01013 -0.27701 D17 3.13967 -0.00001 0.00033 0.00067 0.00100 3.14067 D18 -0.00243 0.00000 0.00046 0.00125 0.00171 -0.00073 D19 0.00063 -0.00001 -0.00004 -0.00035 -0.00040 0.00023 D20 -3.14147 0.00000 0.00008 0.00023 0.00031 -3.14116 D21 -3.13938 0.00001 -0.00035 -0.00069 -0.00104 -3.14043 D22 0.00200 0.00001 -0.00040 -0.00061 -0.00101 0.00099 D23 -0.00034 0.00001 0.00003 0.00032 0.00036 0.00001 D24 3.14104 0.00001 -0.00002 0.00041 0.00039 3.14143 D25 -0.00054 0.00001 0.00005 0.00024 0.00029 -0.00025 D26 -3.14132 -0.00001 -0.00012 -0.00044 -0.00056 3.14131 D27 3.14159 -0.00001 -0.00008 -0.00037 -0.00045 3.14114 D28 0.00081 -0.00003 -0.00025 -0.00105 -0.00130 -0.00049 D29 0.00016 0.00000 -0.00003 -0.00010 -0.00013 0.00003 D30 -3.14153 0.00000 -0.00003 -0.00006 -0.00009 3.14156 D31 3.14092 0.00001 0.00013 0.00060 0.00073 -3.14153 D32 -0.00076 0.00002 0.00014 0.00063 0.00077 0.00001 D33 0.00011 0.00000 0.00002 0.00007 0.00009 0.00020 D34 -3.14146 0.00000 0.00005 0.00012 0.00016 -3.14129 D35 -3.14139 0.00000 0.00001 0.00004 0.00005 -3.14134 D36 0.00023 0.00000 0.00004 0.00008 0.00012 0.00035 D37 -0.00002 0.00000 -0.00002 -0.00019 -0.00021 -0.00023 D38 -3.14139 0.00000 0.00004 -0.00028 -0.00025 3.14155 D39 3.14154 -0.00001 -0.00004 -0.00023 -0.00028 3.14127 D40 0.00017 -0.00001 0.00001 -0.00033 -0.00031 -0.00014 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.055274 0.001800 NO RMS Displacement 0.008771 0.001200 NO Predicted change in Energy=-6.867195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:16:08 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 0.057229 -0.005709 0.005009 2 47 0 0.010366 -0.178705 2.811119 3 47 0 2.475923 -0.036581 1.455803 4 47 0 2.400201 -0.513392 4.343213 5 47 0 -0.038092 -0.306413 5.647299 6 47 0 -2.429021 0.020136 4.284345 7 47 0 -2.409386 -0.174837 1.364023 8 7 0 0.100611 0.166038 -2.319729 9 6 0 -1.053159 0.122808 -3.038954 10 6 0 -1.066706 0.224153 -4.440164 11 6 0 0.155101 0.375852 -5.122653 12 6 0 1.349149 0.420873 -4.378502 13 6 0 1.281067 0.312598 -2.979363 14 1 0 0.176095 0.456803 -6.206023 15 1 0 -1.970262 0.005225 -2.470039 16 1 0 -2.010685 0.184557 -4.974546 17 1 0 2.312997 0.536956 -4.864031 18 1 0 2.175101 0.342013 -2.364170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811828 0.000000 3 Ag 2.820609 2.817100 0.000000 4 Ag 4.956539 2.858433 2.927495 0.000000 5 Ag 5.651101 2.839467 4.895072 2.772860 0.000000 6 Ag 4.949224 2.856666 5.662362 4.858961 2.771429 7 Ag 2.821296 2.819451 4.888127 5.667656 4.897632 8 N 2.331478 5.143209 4.465176 7.081281 7.982230 9 C 3.242714 5.953601 5.716875 8.174769 8.755889 10 C 4.590821 7.341900 6.883359 9.471597 10.153643 11 C 5.142771 7.954447 6.988018 9.769026 10.793271 12 C 4.589793 7.337744 5.959697 8.834358 10.147417 13 C 3.241231 5.948592 4.606550 7.453513 8.748866 14 H 6.229363 9.041028 8.014749 10.824708 11.879799 15 H 3.199485 5.643346 5.931487 8.111123 8.349945 16 H 5.395224 8.051906 7.843975 10.332652 10.814610 17 H 5.393563 8.045011 6.347896 9.267372 10.804025 18 H 3.196765 5.633902 3.850457 6.765455 8.336805 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926889 0.000000 8 N 7.073480 4.470606 0.000000 9 C 7.452131 4.616726 1.360272 0.000000 10 C 8.832587 5.970811 2.421209 1.404936 0.000000 11 C 9.761958 6.996915 2.811294 2.421925 1.407698 12 C 9.459391 6.888981 2.421226 2.766643 2.424636 13 C 8.161602 5.720319 1.360174 2.342687 2.766550 14 H 10.817815 8.024293 3.897886 3.413640 2.171850 15 H 6.769962 3.863326 2.082539 1.085619 2.178471 16 H 9.269795 6.361257 3.392045 2.160367 1.085462 17 H 10.317297 7.848325 3.392005 3.851418 3.420511 18 H 8.093473 5.931618 2.082415 3.305306 3.851358 11 12 13 14 15 11 C 0.000000 12 C 1.407672 0.000000 13 C 2.421878 1.404972 0.000000 14 H 1.086592 2.171907 3.413662 0.000000 15 H 3.419195 3.851426 3.305303 4.332244 0.000000 16 H 2.179256 3.420468 3.851335 2.524412 2.511245 17 H 2.179302 1.085456 2.160367 2.524622 4.935609 18 H 3.419178 2.178520 1.085645 4.332325 4.160369 16 17 18 16 H 0.000000 17 H 4.339427 0.000000 18 H 4.935551 2.511239 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 -2.097931 0.001150 0.013048 2 47 0 0.713896 -0.000026 0.014555 3 47 0 -0.689445 -2.438569 -0.127565 4 47 0 2.222538 -2.422739 0.172984 5 47 0 3.552999 0.001524 -0.030910 6 47 0 2.213672 2.422517 -0.191590 7 47 0 -0.689236 2.439751 0.181914 8 7 0 -4.429218 -0.001437 -0.016713 9 6 0 -5.124673 1.160743 0.109848 10 6 0 -6.529020 1.198775 0.095427 11 6 0 -7.240241 -0.006643 -0.055401 12 6 0 -6.520706 -1.209383 -0.186650 13 6 0 -5.116611 -1.166055 -0.162416 14 1 0 -8.326731 -0.008593 -0.070208 15 1 0 -4.534078 2.064568 0.223283 16 1 0 -7.043805 2.148679 0.199863 17 1 0 -7.028788 -2.161217 -0.305307 18 1 0 -4.519703 -2.067614 -0.259973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924508 0.0871946 0.0602046 Leave Link 202 at Wed Jul 16 13:16:19 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 1826.0978577870 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 13:16:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:16:47 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:16:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7790 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= 10069.3640794350 Leave Link 401 at Wed Jul 16 13:17:18 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.77607120413 DIIS: error= 1.98D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.77607120413 IErMin= 1 ErrMin= 1.98D-01 ErrMax= 1.98D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+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 Recover alternate guess density for next cycle. RMSDP=3.14D-02 MaxDP=7.43D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47037155909 Delta-E= -6.694300354961 Rises=F Damp=F DIIS: error= 1.53D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47037155909 IErMin= 2 ErrMin= 1.53D-01 ErrMax= 1.53D-01 EMaxC= 1.00D-01 BMatC= 8.25D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.272 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.10D-02 MaxDP=6.14D-01 DE=-6.69D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53719527167 Delta-E= 6.933176287419 Rises=F Damp=F DIIS: error= 1.04D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47037155909 IErMin= 3 ErrMin= 1.04D-01 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.25D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.037 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.85D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13099160434 Delta-E= -7.593796332668 Rises=F Damp=F DIIS: error= 5.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13099160434 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.24D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 8.25D+00 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.618D-01 0.309D+00 0.765D-01 0.553D+00 Coeff-En: 0.000D+00 0.264D+00 0.220D-01 0.714D+00 Coeff: 0.294D-01 0.286D+00 0.479D-01 0.637D+00 Gap= -0.156 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.70D-01 DE=-7.59D+00 OVMax= 9.06D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.78036136971 Delta-E= 0.350630234635 Rises=F Damp=F DIIS: error= 7.36D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13099160434 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 7.36D-02 EMaxC= 1.00D-01 BMatC= 2.80D+00 BMatP= 2.47D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Gap= -0.009 Goal= None Shift= 0.000 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.17D-03 MaxDP=4.04D-01 DE= 3.51D-01 OVMax= 9.19D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44259898881 Delta-E= -0.662237619106 Rises=F Damp=F DIIS: error= 5.72D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44259898881 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.72D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.28D-01 WtEn= 5.72D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.644D-02 0.231D-01-0.103D-01 0.351D+00 0.292D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.290D+00 0.487D+00 Coeff: 0.276D-02 0.991D-02-0.443D-02 0.277D+00 0.291D+00 0.423D+00 Gap= -0.081 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.39D-03 MaxDP=3.73D-01 DE=-6.62D-01 OVMax= 9.91D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81325938705 Delta-E= -0.370660398235 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81325938705 IErMin= 7 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.402D-03 0.209D-02-0.805D-02 0.455D-01-0.190D-01 0.233D+00 Coeff-Com: 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.134D+00 Coeff-En: 0.866D+00 Coeff: 0.336D-03 0.175D-02-0.672D-02 0.380D-01-0.159D-01 0.216D+00 Coeff: 0.766D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.62D-02 DE=-3.71D-01 OVMax= 8.05D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85798164710 Delta-E= -0.044722260051 Rises=F Damp=F DIIS: error= 3.92D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85798164710 IErMin= 8 ErrMin= 3.92D-03 ErrMax= 3.92D-03 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 Coeff-Com: 0.107D-02 0.431D-02-0.722D-02 0.252D-01-0.293D-01 0.108D+00 Coeff-Com: 0.377D+00 0.521D+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: 0.102D-02 0.414D-02-0.694D-02 0.243D-01-0.281D-01 0.104D+00 Coeff: 0.362D+00 0.540D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=1.68D-02 DE=-4.47D-02 OVMax= 2.83D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86344576457 Delta-E= -0.005464117470 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86344576457 IErMin= 9 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 6.58D-03 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.134D-05 0.344D-03-0.132D-02 0.215D-01 0.292D-02 0.440D-02 Coeff-Com: -0.172D+00 0.212D+00 0.932D+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: 0.129D-05 0.331D-03-0.127D-02 0.207D-01 0.281D-02 0.423D-02 Coeff: -0.165D+00 0.204D+00 0.934D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=1.23D-02 DE=-5.46D-03 OVMax= 2.93D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86591045777 Delta-E= -0.002464693201 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86591045777 IErMin=10 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 6.58D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.661D-04-0.208D-03 0.377D-04 0.960D-02 0.464D-02-0.651D-02 Coeff-Com: -0.130D+00 0.710D-01 0.536D+00 0.516D+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: 0.654D-04-0.205D-03 0.373D-04 0.950D-02 0.459D-02-0.645D-02 Coeff: -0.129D+00 0.702D-01 0.530D+00 0.521D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=6.12D-03 DE=-2.46D-03 OVMax= 5.39D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86608193656 Delta-E= -0.000171478787 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86608193656 IErMin=11 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.73D-05 BMatP= 5.33D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.422D-04-0.102D-03 0.320D-03-0.712D-03 0.671D-03-0.781D-03 Coeff-Com: -0.110D-01-0.762D-02 0.512D-01 0.208D+00 0.761D+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: -0.420D-04-0.102D-03 0.318D-03-0.709D-03 0.668D-03-0.778D-03 Coeff: -0.110D-01-0.759D-02 0.510D-01 0.207D+00 0.762D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=3.09D-03 DE=-1.71D-04 OVMax= 2.73D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86611338283 Delta-E= -0.000031446275 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86611338283 IErMin=12 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.73D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.340D-04 0.253D-04 0.823D-04-0.159D-02-0.274D-03-0.192D-03 Coeff-Com: 0.137D-01-0.121D-01-0.461D-01-0.107D-01 0.249D+00 0.808D+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: 0.338D-04 0.252D-04 0.819D-04-0.158D-02-0.273D-03-0.191D-03 Coeff: 0.136D-01-0.120D-01-0.459D-01-0.106D-01 0.248D+00 0.808D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.65D-03 DE=-3.14D-05 OVMax= 2.69D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612660089 Delta-E= -0.000013218057 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612660089 IErMin=13 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: 0.183D-05 0.700D-04-0.908D-04-0.514D-03-0.267D-03-0.357D-03 Coeff-Com: 0.874D-02-0.294D-02-0.348D-01-0.550D-01-0.128D+00 0.465D+00 Coeff-Com: 0.748D+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: 0.182D-05 0.698D-04-0.905D-04-0.513D-03-0.266D-03-0.356D-03 Coeff: 0.872D-02-0.293D-02-0.347D-01-0.548D-01-0.127D+00 0.464D+00 Coeff: 0.748D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.30D-03 DE=-1.32D-05 OVMax= 2.09D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86613338079 Delta-E= -0.000006779906 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613338079 IErMin=14 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.87D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.108D-04-0.419D-05-0.253D-04 0.179D-03-0.140D-04-0.235D-03 Coeff-Com: -0.133D-02 0.257D-02-0.214D-02-0.135D-01-0.139D+00-0.104D+00 Coeff-Com: 0.314D+00 0.943D+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: 0.000D+00 0.100D+01 Coeff: -0.108D-04-0.418D-05-0.253D-04 0.179D-03-0.139D-04-0.235D-03 Coeff: -0.133D-02 0.256D-02-0.214D-02-0.135D-01-0.138D+00-0.104D+00 Coeff: 0.313D+00 0.943D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.91D-04 DE=-6.78D-06 OVMax= 1.51D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86613597992 Delta-E= -0.000002599128 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613597992 IErMin=15 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.226D-05 0.180D-04 0.162D-03 0.499D-04-0.123D-03 Coeff-Com: -0.244D-02 0.841D-03 0.707D-02 0.702D-02-0.742D-02-0.167D+00 Coeff-Com: -0.817D-01 0.323D+00 0.920D+00 Coeff: 0.227D-05-0.226D-05 0.180D-04 0.162D-03 0.499D-04-0.123D-03 Coeff: -0.244D-02 0.841D-03 0.707D-02 0.702D-02-0.742D-02-0.167D+00 Coeff: -0.817D-01 0.323D+00 0.920D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=4.64D-04 DE=-2.60D-06 OVMax= 7.50D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613670314 Delta-E= -0.000000723222 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613670314 IErMin=16 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 4.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-05 0.254D-05-0.462D-05-0.766D-05 0.503D-04-0.106D-03 Coeff-Com: -0.604D-03-0.199D-03 0.354D-02 0.669D-02 0.310D-01 0.139D-02 Coeff-Com: -0.109D+00-0.187D+00 0.174D+00 0.108D+01 Coeff: 0.309D-05 0.254D-05-0.462D-05-0.766D-05 0.503D-04-0.106D-03 Coeff: -0.604D-03-0.199D-03 0.354D-02 0.669D-02 0.310D-01 0.139D-02 Coeff: -0.109D+00-0.187D+00 0.174D+00 0.108D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=2.91D-04 DE=-7.23D-07 OVMax= 4.02D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86613683550 Delta-E= -0.000000132351 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613683550 IErMin=17 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 9.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-05 0.108D-05-0.673D-05-0.381D-04 0.262D-04-0.613D-04 Coeff-Com: -0.153D-04-0.882D-04 0.148D-02 0.312D-02 0.205D-01 0.260D-01 Coeff-Com: -0.549D-01-0.174D+00-0.417D-01 0.698D+00 0.521D+00 Coeff: 0.146D-05 0.108D-05-0.673D-05-0.381D-04 0.262D-04-0.613D-04 Coeff: -0.153D-04-0.882D-04 0.148D-02 0.312D-02 0.205D-01 0.260D-01 Coeff: -0.549D-01-0.174D+00-0.417D-01 0.698D+00 0.521D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=8.72D-05 DE=-1.32D-07 OVMax= 1.17D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86613686467 Delta-E= -0.000000029179 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613686467 IErMin=18 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 6.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-07-0.350D-06-0.152D-06-0.208D-04-0.254D-05-0.705D-05 Coeff-Com: 0.136D-03 0.145D-03 0.223D-03-0.511D-03 0.178D-02 0.128D-01 Coeff-Com: 0.347D-02-0.469D-01-0.723D-01 0.101D+00 0.270D+00 0.730D+00 Coeff: -0.978D-07-0.350D-06-0.152D-06-0.208D-04-0.254D-05-0.705D-05 Coeff: 0.136D-03 0.145D-03 0.223D-03-0.511D-03 0.178D-02 0.128D-01 Coeff: 0.347D-02-0.469D-01-0.723D-01 0.101D+00 0.270D+00 0.730D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=3.65D-05 DE=-2.92D-08 OVMax= 6.51D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86613686989 Delta-E= -0.000000005211 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613686989 IErMin=19 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 8.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-06-0.354D-06 0.141D-05-0.546D-05-0.543D-05 0.229D-05 Coeff-Com: 0.674D-04 0.115D-03 0.188D-04-0.768D-03-0.226D-02 0.391D-02 Coeff-Com: 0.108D-01-0.176D-02-0.406D-01-0.454D-01 0.787D-01 0.455D+00 Coeff-Com: 0.542D+00 Coeff: -0.289D-06-0.354D-06 0.141D-05-0.546D-05-0.543D-05 0.229D-05 Coeff: 0.674D-04 0.115D-03 0.188D-04-0.768D-03-0.226D-02 0.391D-02 Coeff: 0.108D-01-0.176D-02-0.406D-01-0.454D-01 0.787D-01 0.455D+00 Coeff: 0.542D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.18D-05 DE=-5.21D-09 OVMax= 1.99D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613687079 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613687079 IErMin=20 ErrMin= 9.02D-07 ErrMax= 9.02D-07 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-07-0.380D-07 0.235D-06 0.188D-05-0.415D-06-0.175D-05 Coeff-Com: -0.690D-05 0.116D-04 0.240D-05-0.562D-04-0.866D-03-0.120D-02 Coeff-Com: 0.242D-02 0.792D-02-0.254D-02-0.330D-01-0.176D-01 0.499D-01 Coeff-Com: 0.231D+00 0.764D+00 Coeff: -0.635D-07-0.380D-07 0.235D-06 0.188D-05-0.415D-06-0.175D-05 Coeff: -0.690D-05 0.116D-04 0.240D-05-0.562D-04-0.866D-03-0.120D-02 Coeff: 0.242D-02 0.792D-02-0.254D-02-0.330D-01-0.176D-01 0.499D-01 Coeff: 0.231D+00 0.764D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=3.63D-06 DE=-9.09D-10 OVMax= 8.57D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613687087 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613687087 IErMin=20 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-07 0.654D-07 0.634D-06 0.564D-07-0.598D-06-0.415D-05 Coeff-Com: -0.879D-05-0.283D-04 0.172D-04-0.109D-03-0.852D-03-0.348D-04 Coeff-Com: 0.288D-02 0.411D-02-0.732D-02-0.142D-01-0.415D-01 0.775D-03 Coeff-Com: 0.293D+00 0.764D+00 Coeff: 0.202D-07 0.654D-07 0.634D-06 0.564D-07-0.598D-06-0.415D-05 Coeff: -0.879D-05-0.283D-04 0.172D-04-0.109D-03-0.852D-03-0.348D-04 Coeff: 0.288D-02 0.411D-02-0.732D-02-0.142D-01-0.415D-01 0.775D-03 Coeff: 0.293D+00 0.764D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.41D-06 DE=-7.37D-11 OVMax= 3.73D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86613687088 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613687088 IErMin=20 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-08 0.108D-06 0.473D-07 0.344D-06-0.234D-05-0.532D-05 Coeff-Com: -0.170D-05 0.222D-04 0.680D-04-0.738D-04-0.419D-03-0.179D-03 Coeff-Com: 0.171D-02 0.222D-02-0.288D-02-0.215D-01-0.274D-01 0.142D-01 Coeff-Com: 0.295D+00 0.739D+00 Coeff: -0.831D-08 0.108D-06 0.473D-07 0.344D-06-0.234D-05-0.532D-05 Coeff: -0.170D-05 0.222D-04 0.680D-04-0.738D-04-0.419D-03-0.179D-03 Coeff: 0.171D-02 0.222D-02-0.288D-02-0.215D-01-0.274D-01 0.142D-01 Coeff: 0.295D+00 0.739D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.36D-07 DE=-9.09D-12 OVMax= 8.10D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86613687090 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613687090 IErMin=20 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-06 0.280D-07 0.137D-06-0.331D-07-0.253D-05-0.210D-05 Coeff-Com: 0.999D-05 0.562D-04 0.518D-04-0.220D-03-0.366D-03 0.420D-03 Coeff-Com: 0.176D-02 0.897D-04-0.530D-02-0.131D-01-0.306D-01 0.601D-01 Coeff-Com: 0.354D+00 0.634D+00 Coeff: -0.122D-06 0.280D-07 0.137D-06-0.331D-07-0.253D-05-0.210D-05 Coeff: 0.999D-05 0.562D-04 0.518D-04-0.220D-03-0.366D-03 0.420D-03 Coeff: 0.176D-02 0.897D-04-0.530D-02-0.131D-01-0.306D-01 0.601D-01 Coeff: 0.354D+00 0.634D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=9.44D-08 DE=-2.05D-11 OVMax= 2.20D-07 SCF Done: E(UB+HF-LYP) = -1268.86613687 A.U. after 23 cycles Convg = 0.3483D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690258530D+02 PE=-6.421829417411D+03 EE= 2.702296396900D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:22:59 2008, MaxMem= 1009254400 cpu: 1314.2 (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= 4346 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:23:20 2008, MaxMem= 1009254400 cpu: 41.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:23:31 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 13:24:44 2008, MaxMem= 1009254400 cpu: 247.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.27735997D+00-1.36751392D-03-3.04321417D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012594 0.000057654 -0.000031158 2 47 -0.000032309 0.000043235 0.000085327 3 47 -0.000007081 0.000005210 -0.000000926 4 47 -0.000063712 0.000001526 0.000000031 5 47 0.000044650 -0.000041425 -0.000086579 6 47 -0.000000339 0.000010609 0.000006498 7 47 0.000084182 -0.000008400 -0.000016339 8 7 -0.000057129 -0.000065622 0.000054214 9 6 0.000043914 0.000007980 -0.000003049 10 6 -0.000024532 -0.000006699 0.000007393 11 6 -0.000003736 -0.000006049 -0.000009327 12 6 0.000007492 0.000002802 0.000033060 13 6 0.000024488 0.000013871 -0.000044372 14 1 0.000005097 0.000004332 0.000001211 15 1 -0.000004617 -0.000002984 0.000001006 16 1 0.000002458 -0.000001408 0.000004160 17 1 -0.000002148 -0.000000595 -0.000004113 18 1 -0.000004085 -0.000014039 0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086579 RMS 0.000031968 Leave Link 716 at Wed Jul 16 13:24:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056863 RMS 0.000017868 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.50D+00 RLast= 5.09D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00040 0.00122 0.00232 0.00537 0.01125 Eigenvalues --- 0.01827 0.01901 0.01979 0.02011 0.02076 Eigenvalues --- 0.02224 0.02370 0.02530 0.03117 0.04286 Eigenvalues --- 0.04669 0.06529 0.06955 0.07651 0.08314 Eigenvalues --- 0.08695 0.09371 0.09818 0.10517 0.10993 Eigenvalues --- 0.11996 0.12853 0.15988 0.16004 0.16006 Eigenvalues --- 0.16022 0.16469 0.21839 0.22017 0.23469 Eigenvalues --- 0.23651 0.24829 0.31010 0.35014 0.35177 Eigenvalues --- 0.35348 0.35909 0.36357 0.42661 0.43652 Eigenvalues --- 0.46621 0.49578 0.526041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.08512745D-06. Quartic linear search produced a step of 0.15977. Iteration 1 RMS(Cart)= 0.00308825 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31359 0.00001 -0.00023 -0.00056 -0.00080 5.31279 R2 5.33018 -0.00001 0.00028 0.00091 0.00120 5.33138 R3 5.33148 -0.00005 0.00009 0.00027 0.00037 5.33184 R4 4.40585 -0.00005 0.00012 -0.00034 -0.00021 4.40564 R5 5.32355 0.00001 -0.00041 -0.00149 -0.00191 5.32164 R6 5.40166 -0.00003 0.00013 0.00093 0.00106 5.40271 R7 5.36582 -0.00006 0.00030 0.00130 0.00159 5.36741 R8 5.39832 -0.00001 -0.00021 -0.00097 -0.00119 5.39712 R9 5.32799 -0.00004 0.00014 -0.00001 0.00012 5.32811 R10 5.53216 -0.00001 0.00040 -0.00004 0.00036 5.53253 R11 5.23995 -0.00005 0.00015 -0.00042 -0.00026 5.23969 R12 5.23724 0.00000 0.00011 -0.00041 -0.00030 5.23695 R13 5.53102 0.00001 0.00005 -0.00019 -0.00013 5.53088 R14 2.57054 -0.00003 -0.00001 -0.00004 -0.00005 2.57049 R15 2.57036 0.00002 0.00000 0.00004 0.00003 2.57039 R16 2.65494 -0.00001 0.00003 0.00002 0.00005 2.65499 R17 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R18 2.66016 0.00001 -0.00004 -0.00005 -0.00009 2.66008 R19 2.05123 0.00000 0.00001 -0.00001 0.00000 2.05123 R20 2.66011 0.00001 0.00001 0.00004 0.00005 2.66016 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65501 -0.00002 -0.00001 -0.00004 -0.00004 2.65497 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05157 0.00000 0.00000 -0.00001 -0.00001 2.05157 A1 2.09588 0.00000 -0.00004 -0.00033 -0.00038 2.09550 A2 2.09176 0.00002 0.00010 0.00022 0.00032 2.09209 A3 2.09554 -0.00002 -0.00006 0.00011 0.00005 2.09559 A4 2.12724 -0.00001 0.00008 0.00028 0.00035 2.12759 A5 2.12306 0.00000 -0.00008 0.00018 0.00010 2.12316 A6 2.09180 0.00000 -0.00013 0.00010 -0.00003 2.09177 A7 3.01476 0.00002 -0.00138 -0.00050 -0.00189 3.01287 A8 2.09918 -0.00001 0.00017 0.00055 0.00072 2.09990 A9 2.03272 0.00001 0.00000 -0.00044 -0.00043 2.03229 A10 3.02153 -0.00002 -0.00092 -0.00136 -0.00227 3.01925 A11 2.09217 0.00001 -0.00004 -0.00062 -0.00066 2.09151 A12 2.07935 -0.00001 -0.00017 0.00011 -0.00007 2.07928 A13 2.06514 0.00000 -0.00033 0.00018 -0.00017 2.06497 A14 2.13663 0.00001 -0.00011 -0.00022 -0.00034 2.13629 A15 2.06809 -0.00002 0.00005 -0.00001 0.00003 2.06812 A16 2.07429 0.00002 -0.00026 -0.00034 -0.00060 2.07369 A17 2.10492 0.00000 0.00003 -0.00009 -0.00006 2.10486 A18 2.10325 0.00001 -0.00003 0.00010 0.00006 2.10331 A19 2.07502 0.00000 0.00000 -0.00001 0.00000 2.07502 A20 2.13320 0.00001 -0.00001 0.00002 0.00000 2.13320 A21 2.02962 -0.00001 0.00001 0.00000 0.00001 2.02963 A22 2.12037 -0.00001 0.00000 -0.00002 -0.00002 2.12035 A23 2.07481 -0.00001 0.00001 0.00000 0.00001 2.07482 A24 2.09065 0.00000 -0.00006 -0.00008 -0.00013 2.09052 A25 2.11772 0.00001 0.00005 0.00008 0.00013 2.11785 A26 2.07531 0.00000 0.00000 -0.00001 -0.00001 2.07530 A27 2.10387 0.00001 0.00002 0.00005 0.00007 2.10394 A28 2.10401 -0.00001 -0.00002 -0.00004 -0.00006 2.10395 A29 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A30 2.11784 0.00000 0.00000 -0.00002 -0.00002 2.11782 A31 2.09061 0.00000 0.00000 0.00001 0.00001 2.09062 A32 2.13330 0.00000 0.00000 -0.00001 -0.00001 2.13329 A33 2.02952 -0.00001 0.00001 0.00000 0.00001 2.02953 A34 2.12036 0.00001 -0.00001 0.00001 0.00000 2.12036 A35 3.14198 0.00000 0.00001 0.00042 0.00043 3.14240 A36 3.15817 -0.00004 0.00032 -0.00416 -0.00384 3.15433 A37 3.14073 0.00002 -0.00002 -0.00022 -0.00025 3.14048 A38 3.16668 -0.00003 -0.00101 -0.00185 -0.00286 3.16382 D1 2.96803 -0.00003 -0.00294 0.00016 -0.00277 2.96526 D2 -0.18246 -0.00003 -0.00238 0.00184 -0.00055 -0.18301 D3 -0.20068 0.00002 -0.00261 0.00212 -0.00050 -0.20118 D4 2.93201 0.00003 -0.00206 0.00379 0.00173 2.93374 D5 0.10568 0.00002 0.00218 0.00213 0.00431 0.10998 D6 -3.03896 0.00004 0.00215 0.00285 0.00500 -3.03395 D7 0.15697 -0.00001 0.00036 -0.00035 0.00000 0.15697 D8 -2.98158 -0.00003 0.00039 -0.00108 -0.00069 -2.98227 D9 3.09053 0.00000 -0.00124 0.00205 0.00082 3.09135 D10 -0.05224 -0.00001 -0.00101 0.00313 0.00212 -0.05012 D11 -0.05410 0.00002 -0.00127 0.00277 0.00151 -0.05259 D12 3.08632 0.00001 -0.00104 0.00385 0.00281 3.08913 D13 -0.25523 0.00000 -0.00355 0.00123 -0.00231 -0.25754 D14 0.13529 -0.00003 0.00236 -0.00683 -0.00446 0.13083 D15 0.12751 0.00004 0.00019 0.00869 0.00888 0.13639 D16 -0.27701 -0.00002 -0.00162 -0.00497 -0.00659 -0.28359 D17 3.14067 -0.00001 0.00016 0.00101 0.00117 -3.14134 D18 -0.00073 -0.00001 0.00027 0.00120 0.00147 0.00074 D19 0.00023 0.00000 -0.00006 -0.00005 -0.00011 0.00012 D20 -3.14116 0.00000 0.00005 0.00014 0.00019 -3.14098 D21 -3.14043 0.00001 -0.00017 -0.00098 -0.00115 -3.14157 D22 0.00099 0.00001 -0.00016 -0.00098 -0.00114 -0.00015 D23 0.00001 0.00000 0.00006 0.00008 0.00013 0.00015 D24 3.14143 0.00001 0.00006 0.00008 0.00014 3.14157 D25 -0.00025 0.00000 0.00005 0.00000 0.00005 -0.00020 D26 3.14131 0.00000 -0.00009 -0.00006 -0.00015 3.14115 D27 3.14114 0.00000 -0.00007 -0.00019 -0.00027 3.14087 D28 -0.00049 0.00000 -0.00021 -0.00026 -0.00046 -0.00096 D29 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 D30 3.14156 0.00000 -0.00001 0.00005 0.00003 -3.14159 D31 -3.14153 0.00000 0.00012 0.00008 0.00020 -3.14133 D32 0.00001 0.00000 0.00012 0.00011 0.00023 0.00024 D33 0.00020 0.00000 0.00001 0.00001 0.00003 0.00023 D34 -3.14129 0.00000 0.00003 -0.00001 0.00002 -3.14128 D35 -3.14134 0.00000 0.00001 -0.00002 -0.00001 -3.14135 D36 0.00035 0.00000 0.00002 -0.00004 -0.00002 0.00033 D37 -0.00023 0.00000 -0.00003 -0.00006 -0.00009 -0.00032 D38 3.14155 0.00000 -0.00004 -0.00006 -0.00010 3.14145 D39 3.14127 0.00000 -0.00004 -0.00004 -0.00008 3.14119 D40 -0.00014 0.00000 -0.00005 -0.00004 -0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.019993 0.001800 NO RMS Displacement 0.003089 0.001200 NO Predicted change in Energy=-5.677218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:25:06 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 0.057069 -0.001474 0.005129 2 47 0 0.010572 -0.176388 2.810704 3 47 0 2.475707 -0.028610 1.457322 4 47 0 2.400147 -0.515982 4.343169 5 47 0 -0.038739 -0.316993 5.647102 6 47 0 -2.427917 0.021532 4.284316 7 47 0 -2.409552 -0.174062 1.364099 8 7 0 0.100516 0.168565 -2.319621 9 6 0 -1.053223 0.124437 -3.038791 10 6 0 -1.066703 0.223354 -4.440200 11 6 0 0.155127 0.373435 -5.122909 12 6 0 1.349195 0.419338 -4.378794 13 6 0 1.281060 0.313493 -2.979495 14 1 0 0.176237 0.452531 -6.206413 15 1 0 -1.970409 0.008409 -2.469693 16 1 0 -2.010739 0.182961 -4.974421 17 1 0 2.313082 0.534254 -4.864520 18 1 0 2.175100 0.343572 -2.364347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811407 0.000000 3 Ag 2.821243 2.816092 0.000000 4 Ag 4.957148 2.858993 2.927687 0.000000 5 Ag 5.651601 2.840309 4.894881 2.772725 0.000000 6 Ag 4.948447 2.856035 5.660383 4.858249 2.771273 7 Ag 2.821490 2.819516 4.888313 5.667889 4.897478 8 N 2.331365 5.142695 4.466062 7.081643 7.982721 9 C 3.242538 5.953046 5.717675 8.174915 8.756071 10 C 4.590682 7.341384 6.884251 9.471706 10.153932 11 C 5.142659 7.953956 6.989004 9.769227 10.793860 12 C 4.589711 7.337280 5.960700 8.834702 10.148258 13 C 3.241194 5.948154 4.607555 7.453978 8.749718 14 H 6.229251 9.040541 8.015728 10.824854 11.880412 15 H 3.199298 5.642785 5.932180 8.111216 8.349826 16 H 5.394976 8.051273 7.844762 10.332566 10.814596 17 H 5.393521 8.044602 6.348933 9.267799 10.805086 18 H 3.196800 5.633533 3.851499 6.766110 8.337911 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926817 0.000000 8 N 7.072947 4.470753 0.000000 9 C 7.451730 4.616728 1.360246 0.000000 10 C 8.832373 5.970852 2.421210 1.404960 0.000000 11 C 9.761754 6.997043 2.811295 2.421912 1.407651 12 C 9.459086 6.889204 2.421214 2.766620 2.424612 13 C 8.161171 5.720590 1.360192 2.342678 2.766546 14 H 10.817706 8.024436 3.897887 3.413655 2.171849 15 H 6.769500 3.863173 2.082523 1.085617 2.178482 16 H 9.269537 6.361082 3.391986 2.160306 1.085463 17 H 10.317032 7.848610 3.392003 3.851395 3.420475 18 H 8.092973 5.931972 2.082433 3.305294 3.851351 11 12 13 14 15 11 C 0.000000 12 C 1.407698 0.000000 13 C 2.421888 1.404949 0.000000 14 H 1.086592 2.171894 3.413644 0.000000 15 H 3.419167 3.851402 3.305303 4.332252 0.000000 16 H 2.179290 3.420497 3.851326 2.524546 2.511127 17 H 2.179311 1.085455 2.160352 2.524572 4.935585 18 H 3.419188 2.178498 1.085642 4.332297 4.160370 16 17 18 16 H 0.000000 17 H 4.339460 0.000000 18 H 4.935538 2.511227 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 -2.098153 0.001125 0.011085 2 47 0 0.713253 -0.000037 0.012102 3 47 0 -0.688241 -2.438254 -0.133779 4 47 0 2.223086 -2.422380 0.174880 5 47 0 3.553345 0.002344 -0.022933 6 47 0 2.212901 2.421739 -0.195243 7 47 0 -0.689523 2.439886 0.181415 8 7 0 -4.429371 -0.001958 -0.014961 9 6 0 -5.124789 1.160092 0.112720 10 6 0 -6.529202 1.197751 0.101929 11 6 0 -7.240485 -0.007900 -0.046275 12 6 0 -6.520967 -1.210559 -0.178639 13 6 0 -5.116848 -1.166870 -0.158062 14 1 0 -8.327008 -0.010203 -0.058289 15 1 0 -4.534149 2.064178 0.223799 16 1 0 -7.043834 2.147635 0.207296 17 1 0 -7.029127 -2.162586 -0.295381 18 1 0 -4.519970 -2.068350 -0.256507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924800 0.0871874 0.0602079 Leave Link 202 at Wed Jul 16 13:25:17 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 1826.1059362444 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 13:25:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:25:45 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:25:56 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= 0.7574 Leave Link 401 at Wed Jul 16 13:26:07 2008, MaxMem= 1009254400 cpu: 2.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86612348269 DIIS: error= 3.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86612348269 IErMin= 1 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=1.07D-03 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86613751559 Delta-E= -0.000014032902 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86613751559 IErMin= 2 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-01 0.109D+01 Coeff: -0.879D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.11D-04 DE=-1.40D-05 OVMax= 3.42D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613774450 Delta-E= -0.000000228904 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613774450 IErMin= 3 ErrMin= 6.63D-06 ErrMax= 6.63D-06 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.298D+00 0.731D+00 Coeff: -0.287D-01 0.298D+00 0.731D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=4.97D-05 DE=-2.29D-07 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613775447 Delta-E= -0.000000009974 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613775447 IErMin= 3 ErrMin= 6.63D-06 ErrMax= 9.41D-06 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-02 0.726D-01 0.462D+00 0.474D+00 Coeff: -0.861D-02 0.726D-01 0.462D+00 0.474D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=2.77D-05 DE=-9.97D-09 OVMax= 4.45D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86613776277 Delta-E= -0.000000008305 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613776277 IErMin= 5 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.253D-03 0.169D+00 0.271D+00 0.562D+00 Coeff: -0.102D-02-0.253D-03 0.169D+00 0.271D+00 0.562D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=8.71D-06 DE=-8.30D-09 OVMax= 2.91D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613776368 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613776368 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-03-0.144D-01 0.190D-01 0.716D-01 0.343D+00 0.580D+00 Coeff: 0.982D-03-0.144D-01 0.190D-01 0.716D-01 0.343D+00 0.580D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.50D-06 DE=-9.09D-10 OVMax= 2.49D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613776392 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613776392 IErMin= 7 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-03-0.824D-02-0.124D-01 0.181D-02 0.118D+00 0.345D+00 Coeff-Com: 0.555D+00 Coeff: 0.698D-03-0.824D-02-0.124D-01 0.181D-02 0.118D+00 0.345D+00 Coeff: 0.555D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.75D-06 DE=-2.37D-10 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613776395 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613776395 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-04-0.446D-03-0.834D-02-0.149D-01-0.224D-01 0.296D-01 Coeff-Com: 0.235D+00 0.782D+00 Coeff: 0.909D-04-0.446D-03-0.834D-02-0.149D-01-0.224D-01 0.296D-01 Coeff: 0.235D+00 0.782D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.82D-06 DE=-2.82D-11 OVMax= 1.18D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613776397 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613776397 IErMin= 9 ErrMin= 7.68D-08 ErrMax= 7.68D-08 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.200D-02-0.147D-02-0.109D-01-0.477D-01-0.686D-01 Coeff-Com: -0.953D-02 0.489D+00 0.647D+00 Coeff: -0.133D-03 0.200D-02-0.147D-02-0.109D-01-0.477D-01-0.686D-01 Coeff: -0.953D-02 0.489D+00 0.647D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.47D-06 DE=-2.00D-11 OVMax= 7.83D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.86613776398 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613776398 IErMin=10 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 4.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.133D-02 0.130D-02-0.311D-02-0.224D-01-0.491D-01 Coeff-Com: -0.855D-01 0.922D-01 0.398D+00 0.668D+00 Coeff: -0.103D-03 0.133D-02 0.130D-02-0.311D-02-0.224D-01-0.491D-01 Coeff: -0.855D-01 0.922D-01 0.398D+00 0.668D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=7.22D-07 DE=-1.18D-11 OVMax= 4.94D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86613776400 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613776400 IErMin=11 ErrMin= 3.01D-08 ErrMax= 3.01D-08 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-04 0.189D-03 0.908D-03 0.456D-03-0.997D-04-0.607D-02 Coeff-Com: -0.364D-01-0.519D-01 0.487D-01 0.297D+00 0.747D+00 Coeff: -0.202D-04 0.189D-03 0.908D-03 0.456D-03-0.997D-04-0.607D-02 Coeff: -0.364D-01-0.519D-01 0.487D-01 0.297D+00 0.747D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.87D-07 DE=-1.91D-11 OVMax= 2.74D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86613776400 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86613776400 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 2.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.621D-03 0.302D-04 0.214D-02 0.132D-01 0.241D-01 Coeff-Com: 0.174D-01-0.907D-01-0.185D+00-0.171D+00 0.577D+00 0.813D+00 Coeff: 0.434D-04-0.621D-03 0.302D-04 0.214D-02 0.132D-01 0.241D-01 Coeff: 0.174D-01-0.907D-01-0.185D+00-0.171D+00 0.577D+00 0.813D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.34D-07 DE= 4.55D-12 OVMax= 2.99D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613776400 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.52D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.86613776400 IErMin=13 ErrMin= 7.52D-09 ErrMax= 7.52D-09 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 1.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.148D-03-0.132D-03 0.231D-03 0.230D-02 0.537D-02 Coeff-Com: 0.698D-02-0.705D-02-0.373D-01-0.998D-01-0.798D-01 0.198D+00 Coeff-Com: 0.101D+01 Coeff: 0.119D-04-0.148D-03-0.132D-03 0.231D-03 0.230D-02 0.537D-02 Coeff: 0.698D-02-0.705D-02-0.373D-01-0.998D-01-0.798D-01 0.198D+00 Coeff: 0.101D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=1.80D-07 DE=-3.64D-12 OVMax= 1.35D-06 SCF Done: E(UB+HF-LYP) = -1268.86613776 A.U. after 13 cycles Convg = 0.4744D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690803379D+02 PE=-6.421845484141D+03 EE= 2.702304329795D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:29:40 2008, MaxMem= 1009254400 cpu: 805.6 (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= 4346 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:30:01 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:30:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:31:25 2008, MaxMem= 1009254400 cpu: 248.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27856547D+00-2.09001840D-03-2.55836493D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000003485 0.000063610 -0.000022184 2 47 -0.000036821 0.000025164 0.000153826 3 47 0.000002604 0.000004867 -0.000028435 4 47 -0.000071045 -0.000004757 -0.000014488 5 47 0.000053034 -0.000020023 -0.000113914 6 47 -0.000028514 0.000003438 0.000012296 7 47 0.000089953 -0.000005898 -0.000024507 8 7 -0.000040174 -0.000080741 0.000053482 9 6 0.000036518 0.000043520 -0.000017300 10 6 -0.000057950 -0.000029144 0.000039614 11 6 0.000033450 0.000000781 -0.000017618 12 6 -0.000001711 0.000003519 0.000018240 13 6 0.000018878 0.000015118 -0.000033905 14 1 -0.000000006 0.000001707 0.000000826 15 1 -0.000004502 -0.000019794 0.000001252 16 1 0.000007980 0.000009886 -0.000006638 17 1 -0.000001387 -0.000001523 -0.000003972 18 1 -0.000003792 -0.000009728 0.000003427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153826 RMS 0.000040089 Leave Link 716 at Wed Jul 16 13:31:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090320 RMS 0.000019260 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 1.57D+00 RLast= 1.64D-02 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00041 0.00114 0.00185 0.00482 0.01084 Eigenvalues --- 0.01829 0.01892 0.01987 0.02016 0.02095 Eigenvalues --- 0.02228 0.02390 0.02542 0.03206 0.04345 Eigenvalues --- 0.04603 0.06438 0.06788 0.07471 0.08199 Eigenvalues --- 0.08637 0.09356 0.09660 0.10491 0.11391 Eigenvalues --- 0.12010 0.12787 0.15998 0.15999 0.16010 Eigenvalues --- 0.16026 0.17011 0.21885 0.22020 0.23468 Eigenvalues --- 0.23530 0.24842 0.31051 0.35015 0.35178 Eigenvalues --- 0.35348 0.36060 0.36374 0.42691 0.43613 Eigenvalues --- 0.46918 0.49675 0.527471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.29699448D-07. Quartic linear search produced a step of 0.24028. Iteration 1 RMS(Cart)= 0.00132431 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31279 0.00002 -0.00019 0.00023 0.00003 5.31282 R2 5.33138 -0.00003 0.00029 0.00009 0.00037 5.33175 R3 5.33184 -0.00005 0.00009 -0.00099 -0.00090 5.33094 R4 4.40564 -0.00004 -0.00005 -0.00034 -0.00039 4.40525 R5 5.32164 0.00003 -0.00046 0.00001 -0.00045 5.32119 R6 5.40271 -0.00004 0.00025 -0.00045 -0.00019 5.40252 R7 5.36741 -0.00009 0.00038 -0.00050 -0.00012 5.36729 R8 5.39712 0.00000 -0.00029 -0.00010 -0.00039 5.39673 R9 5.32811 -0.00004 0.00003 -0.00038 -0.00035 5.32776 R10 5.53253 -0.00001 0.00009 0.00005 0.00014 5.53267 R11 5.23969 -0.00004 -0.00006 -0.00053 -0.00059 5.23910 R12 5.23695 0.00001 -0.00007 0.00025 0.00018 5.23713 R13 5.53088 0.00001 -0.00003 0.00035 0.00032 5.53120 R14 2.57049 -0.00001 -0.00001 -0.00003 -0.00005 2.57045 R15 2.57039 0.00002 0.00001 0.00005 0.00006 2.57045 R16 2.65499 -0.00002 0.00001 0.00004 0.00005 2.65504 R17 2.05152 0.00001 0.00000 0.00000 0.00000 2.05152 R18 2.66008 0.00004 -0.00002 -0.00006 -0.00008 2.66000 R19 2.05123 0.00000 0.00000 0.00001 0.00001 2.05124 R20 2.66016 0.00000 0.00001 0.00003 0.00004 2.66021 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65497 -0.00001 -0.00001 -0.00004 -0.00005 2.65492 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05157 0.00000 0.00000 0.00000 0.00000 2.05156 A1 2.09550 0.00000 -0.00009 -0.00002 -0.00012 2.09539 A2 2.09209 0.00002 0.00008 0.00020 0.00028 2.09237 A3 2.09559 -0.00002 0.00001 -0.00018 -0.00016 2.09543 A4 2.12759 -0.00001 0.00008 -0.00006 0.00002 2.12761 A5 2.12316 0.00000 0.00002 -0.00002 0.00000 2.12316 A6 2.09177 0.00001 -0.00001 -0.00001 -0.00002 2.09175 A7 3.01287 0.00002 -0.00045 -0.00021 -0.00066 3.01221 A8 2.09990 -0.00002 0.00017 -0.00020 -0.00003 2.09987 A9 2.03229 0.00002 -0.00010 0.00010 0.00000 2.03228 A10 3.01925 -0.00002 -0.00055 -0.00036 -0.00091 3.01834 A11 2.09151 0.00002 -0.00016 0.00021 0.00005 2.09156 A12 2.07928 -0.00001 -0.00002 -0.00017 -0.00019 2.07909 A13 2.06497 0.00000 -0.00004 -0.00002 -0.00006 2.06491 A14 2.13629 0.00001 -0.00008 0.00003 -0.00006 2.13623 A15 2.06812 -0.00003 0.00001 -0.00026 -0.00026 2.06786 A16 2.07369 0.00002 -0.00014 0.00021 0.00007 2.07375 A17 2.10486 -0.00001 -0.00001 -0.00001 -0.00003 2.10483 A18 2.10331 0.00001 0.00002 0.00003 0.00004 2.10336 A19 2.07502 0.00000 0.00000 -0.00001 -0.00002 2.07500 A20 2.13320 0.00001 0.00000 0.00001 0.00001 2.13322 A21 2.02963 -0.00001 0.00000 0.00002 0.00002 2.02965 A22 2.12035 -0.00001 0.00000 -0.00003 -0.00003 2.12032 A23 2.07482 -0.00001 0.00000 0.00000 0.00000 2.07482 A24 2.09052 0.00002 -0.00003 -0.00008 -0.00011 2.09041 A25 2.11785 -0.00001 0.00003 0.00008 0.00011 2.11796 A26 2.07530 0.00000 0.00000 -0.00001 -0.00001 2.07529 A27 2.10394 0.00000 0.00002 0.00005 0.00007 2.10401 A28 2.10395 0.00000 -0.00001 -0.00005 -0.00006 2.10389 A29 2.07474 0.00000 0.00000 0.00002 0.00002 2.07476 A30 2.11782 0.00000 -0.00001 -0.00003 -0.00004 2.11779 A31 2.09062 0.00000 0.00000 0.00002 0.00002 2.09064 A32 2.13329 0.00000 0.00000 -0.00001 -0.00001 2.13328 A33 2.02953 -0.00001 0.00000 -0.00001 0.00000 2.02952 A34 2.12036 0.00001 0.00000 0.00001 0.00001 2.12038 A35 3.14240 -0.00001 0.00010 -0.00003 0.00007 3.14247 A36 3.15433 -0.00003 -0.00092 -0.00055 -0.00147 3.15285 A37 3.14048 0.00003 -0.00006 0.00013 0.00007 3.14054 A38 3.16382 -0.00003 -0.00069 -0.00098 -0.00167 3.16214 D1 2.96526 -0.00003 -0.00067 -0.00171 -0.00237 2.96288 D2 -0.18301 -0.00003 -0.00013 -0.00205 -0.00218 -0.18519 D3 -0.20118 0.00002 -0.00012 -0.00057 -0.00069 -0.20187 D4 2.93374 0.00002 0.00042 -0.00091 -0.00049 2.93324 D5 0.10998 0.00001 0.00103 0.00163 0.00267 0.11265 D6 -3.03395 0.00003 0.00120 0.00159 0.00279 -3.03117 D7 0.15697 0.00000 0.00000 -0.00088 -0.00088 0.15609 D8 -2.98227 -0.00002 -0.00017 -0.00084 -0.00101 -2.98328 D9 3.09135 0.00000 0.00020 -0.00056 -0.00037 3.09098 D10 -0.05012 -0.00001 0.00051 -0.00120 -0.00069 -0.05081 D11 -0.05259 0.00002 0.00036 -0.00061 -0.00024 -0.05283 D12 3.08913 0.00001 0.00068 -0.00125 -0.00057 3.08856 D13 -0.25754 0.00000 -0.00056 -0.00151 -0.00207 -0.25961 D14 0.13083 -0.00001 -0.00107 0.00064 -0.00043 0.13040 D15 0.13639 0.00002 0.00213 0.00006 0.00219 0.13858 D16 -0.28359 -0.00001 -0.00158 0.00002 -0.00156 -0.28516 D17 -3.14134 -0.00001 0.00028 -0.00072 -0.00044 3.14141 D18 0.00074 -0.00001 0.00035 -0.00069 -0.00033 0.00041 D19 0.00012 0.00000 -0.00003 -0.00009 -0.00011 0.00001 D20 -3.14098 -0.00001 0.00005 -0.00006 -0.00001 -3.14099 D21 -3.14157 0.00001 -0.00028 0.00076 0.00049 -3.14109 D22 -0.00015 0.00001 -0.00027 0.00077 0.00049 0.00035 D23 0.00015 0.00000 0.00003 0.00013 0.00016 0.00031 D24 3.14157 0.00000 0.00003 0.00014 0.00017 -3.14144 D25 -0.00020 0.00000 0.00001 0.00001 0.00002 -0.00018 D26 3.14115 0.00000 -0.00004 -0.00020 -0.00024 3.14092 D27 3.14087 0.00000 -0.00006 -0.00002 -0.00009 3.14078 D28 -0.00096 0.00001 -0.00011 -0.00023 -0.00034 -0.00130 D29 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D30 -3.14159 0.00000 0.00001 0.00006 0.00007 -3.14152 D31 -3.14133 0.00000 0.00005 0.00024 0.00029 -3.14105 D32 0.00024 0.00000 0.00006 0.00027 0.00033 0.00057 D33 0.00023 0.00000 0.00001 0.00001 0.00002 0.00025 D34 -3.14128 0.00000 0.00000 0.00006 0.00006 -3.14122 D35 -3.14135 0.00000 0.00000 -0.00002 -0.00002 -3.14137 D36 0.00033 0.00000 -0.00001 0.00002 0.00002 0.00035 D37 -0.00032 0.00000 -0.00002 -0.00010 -0.00012 -0.00044 D38 3.14145 0.00000 -0.00002 -0.00010 -0.00013 3.14132 D39 3.14119 0.00000 -0.00002 -0.00014 -0.00016 3.14103 D40 -0.00023 0.00000 -0.00002 -0.00014 -0.00017 -0.00040 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006737 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-3.119072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:31:47 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 0.057325 0.000205 0.005120 2 47 0 0.010621 -0.175243 2.810676 3 47 0 2.475795 -0.026281 1.457991 4 47 0 2.399578 -0.518939 4.342998 5 47 0 -0.039092 -0.320558 5.646766 6 47 0 -2.427692 0.023254 4.284098 7 47 0 -2.409041 -0.171587 1.363662 8 7 0 0.100667 0.168774 -2.319530 9 6 0 -1.053076 0.123861 -3.038600 10 6 0 -1.066717 0.222403 -4.440059 11 6 0 0.154945 0.372907 -5.122889 12 6 0 1.349067 0.419570 -4.378864 13 6 0 1.281119 0.314009 -2.979563 14 1 0 0.175995 0.451797 -6.206409 15 1 0 -1.970184 0.007607 -2.469422 16 1 0 -2.010820 0.181144 -4.974108 17 1 0 2.312837 0.534895 -4.864723 18 1 0 2.175203 0.344555 -2.364504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811425 0.000000 3 Ag 2.821441 2.815853 0.000000 4 Ag 4.957100 2.858890 2.927762 0.000000 5 Ag 5.651580 2.840245 4.894598 2.772413 0.000000 6 Ag 4.948282 2.855826 5.659816 4.857980 2.771368 7 Ag 2.821013 2.819331 4.887907 5.667443 4.897328 8 N 2.331157 5.142516 4.466424 7.081470 7.982534 9 C 3.242301 5.952726 5.717937 8.174473 8.755642 10 C 4.590475 7.341113 6.884637 9.471372 10.153564 11 C 5.142461 7.953788 6.989540 9.769175 10.793702 12 C 4.589530 7.337216 5.961307 8.834889 10.148302 13 C 3.241061 5.948143 4.608138 7.454170 8.749811 14 H 6.229054 9.040374 8.016275 10.824816 11.880259 15 H 3.199094 5.642380 5.932322 8.110557 8.349210 16 H 5.394689 8.050845 7.845039 10.331998 10.813990 17 H 5.393384 8.044640 6.349660 9.268237 10.805312 18 H 3.196733 5.633657 3.852186 6.766576 8.338221 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.926987 0.000000 8 N 7.072600 4.469943 0.000000 9 C 7.451282 4.615826 1.360221 0.000000 10 C 8.831921 5.969946 2.421220 1.404985 0.000000 11 C 9.761335 6.996131 2.811305 2.421900 1.407610 12 C 9.458747 6.888357 2.421210 2.766594 2.424589 13 C 8.160918 5.719851 1.360222 2.342671 2.766545 14 H 10.817281 8.023528 3.897898 3.413674 2.171853 15 H 6.769017 3.862285 2.082514 1.085618 2.178486 16 H 9.268931 6.360058 3.391948 2.160265 1.085468 17 H 10.316749 7.847804 3.392012 3.851369 3.420434 18 H 8.092823 5.931351 2.082456 3.305283 3.851350 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.421896 1.404921 0.000000 14 H 1.086593 2.171879 3.413623 0.000000 15 H 3.419138 3.851378 3.305314 4.332259 0.000000 16 H 2.179323 3.420527 3.851328 2.524674 2.511020 17 H 2.179309 1.085454 2.160338 2.524504 4.935561 18 H 3.419201 2.178480 1.085641 4.332271 4.160382 16 17 18 16 H 0.000000 17 H 4.339483 0.000000 18 H 4.935537 2.511228 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 2.098185 0.000861 -0.010446 2 47 0 -0.713240 -0.000011 -0.011051 3 47 0 0.687594 -2.438221 0.136675 4 47 0 -2.223340 -2.421896 -0.176352 5 47 0 -3.553312 0.002730 0.020214 6 47 0 -2.212500 2.421760 0.196285 7 47 0 0.690065 2.439376 -0.180617 8 7 0 4.429218 -0.002243 0.013349 9 6 0 5.124485 1.159698 -0.115867 10 6 0 6.528928 1.197460 -0.105953 11 6 0 7.240361 -0.007967 0.042961 12 6 0 6.520983 -1.210565 0.176863 13 6 0 5.116877 -1.167011 0.157031 14 1 0 8.326891 -0.010250 0.054399 15 1 0 4.533748 2.063669 -0.227370 16 1 0 7.043332 2.147312 -0.212774 17 1 0 7.029304 -2.162425 0.294255 18 1 0 4.520119 -2.068451 0.256544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925094 0.0871886 0.0602134 Leave Link 202 at Wed Jul 16 13:31:58 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 1826.1658060660 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 13:32:09 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= 4346 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:32:26 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:32:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7625 Leave Link 401 at Wed Jul 16 13:32:48 2008, MaxMem= 1009254400 cpu: 2.4 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1263.62292563778 DIIS: error= 1.55D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.62292563778 IErMin= 1 ErrMin= 1.55D-01 ErrMax= 1.55D-01 EMaxC= 1.00D-01 BMatC= 5.84D+00 BMatP= 5.84D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.05D-02 MaxDP=1.19D+00 OVMax= 3.33D-01 Cycle 2 Pass 1 IDiag 1: E= -1264.26732394819 Delta-E= -0.644398310415 Rises=F Damp=T DIIS: error= 1.36D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1264.26732394819 IErMin= 2 ErrMin= 1.36D-01 ErrMax= 1.36D-01 EMaxC= 1.00D-01 BMatC= 4.40D+00 BMatP= 5.84D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.517D+01 0.617D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.77D-02 MaxDP=1.01D+00 DE=-6.44D-01 OVMax= 6.74D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.67030569343 Delta-E= -4.402981745238 Rises=F Damp=F DIIS: error= 2.92D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.67030569343 IErMin= 3 ErrMin= 2.92D-02 ErrMax= 2.92D-02 EMaxC= 1.00D-01 BMatC= 5.73D-01 BMatP= 4.40D+00 IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01 Coeff-Com: -0.338D+00 0.512D+00 0.826D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.240D+00 0.363D+00 0.877D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=8.57D-03 MaxDP=4.09D-01 DE=-4.40D+00 OVMax= 9.60D-01 Cycle 4 Pass 1 IDiag 1: E= -1267.67044506301 Delta-E= 0.999860630425 Rises=F Damp=F DIIS: error= 8.46D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.67030569343 IErMin= 3 ErrMin= 2.92D-02 ErrMax= 8.46D-02 EMaxC= 1.00D-01 BMatC= 2.20D+00 BMatP= 5.73D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.834D+00 0.166D+00 Coeff: 0.000D+00 0.000D+00 0.834D+00 0.166D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= -0.111 Goal= None Shift= 0.000 RMSDP=6.07D-03 MaxDP=3.06D-01 DE= 1.00D+00 OVMax= 9.96D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.80892168167 Delta-E= -1.138476618666 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.80892168167 IErMin= 5 ErrMin= 1.71D-02 ErrMax= 1.71D-02 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 5.73D-01 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: -0.265D+00 0.291D+00 0.327D+00 0.523D-01 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.181D+00 0.000D+00 0.819D+00 Coeff: -0.220D+00 0.242D+00 0.302D+00 0.433D-01 0.633D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=7.47D-02 DE=-1.14D+00 OVMax= 1.76D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.85061689432 Delta-E= -0.041695212646 Rises=F Damp=F DIIS: error= 8.78D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85061689432 IErMin= 6 ErrMin= 8.78D-03 ErrMax= 8.78D-03 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.78D-02 Coeff-Com: -0.167D-02-0.652D-02 0.153D+00 0.116D-01 0.404D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.152D-02-0.595D-02 0.140D+00 0.106D-01 0.386D+00 0.471D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.09D-04 MaxDP=3.06D-02 DE=-4.17D-02 OVMax= 7.43D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.86551874691 Delta-E= -0.014901852590 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86551874691 IErMin= 7 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.205D-01-0.257D-01 0.401D-01-0.176D-02 0.151D+00 0.237D+00 Coeff-Com: 0.579D+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: 0.202D-01-0.254D-01 0.396D-01-0.174D-02 0.149D+00 0.234D+00 Coeff: 0.584D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=6.09D-03 DE=-1.49D-02 OVMax= 1.59D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86604283205 Delta-E= -0.000524085146 Rises=F Damp=F DIIS: error= 5.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86604283205 IErMin= 8 ErrMin= 5.00D-04 ErrMax= 5.00D-04 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 Coeff-Com: -0.140D-02 0.128D-02 0.321D-02-0.249D-02 0.293D-01 0.575D-01 Coeff-Com: 0.299D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.105D+00 0.895D+00 Coeff: -0.140D-02 0.127D-02 0.319D-02-0.248D-02 0.291D-01 0.572D-01 Coeff: 0.298D+00 0.615D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=2.53D-03 DE=-5.24D-04 OVMax= 8.25D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.86611181906 Delta-E= -0.000068987006 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86611181906 IErMin= 9 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 6.51D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: -0.747D-03 0.781D-03-0.445D-04-0.525D-03 0.203D-02 0.813D-02 Coeff-Com: 0.114D+00 0.395D+00 0.482D+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 0.225D+00 0.775D+00 Coeff: -0.743D-03 0.777D-03-0.443D-04-0.522D-03 0.202D-02 0.809D-02 Coeff: 0.114D+00 0.394D+00 0.483D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=1.07D-03 DE=-6.90D-05 OVMax= 2.52D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86613718100 Delta-E= -0.000025361942 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613718100 IErMin=10 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 6.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.694D-03 0.765D-03-0.403D-05-0.236D-03-0.697D-03 0.373D-03 Coeff-Com: 0.241D-01 0.116D+00 0.215D+00 0.646D+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: -0.693D-03 0.764D-03-0.402D-05-0.235D-03-0.696D-03 0.373D-03 Coeff: 0.241D-01 0.115D+00 0.215D+00 0.646D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=2.45D-04 DE=-2.54D-05 OVMax= 3.70D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86613800082 Delta-E= -0.000000819819 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613800082 IErMin=11 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 7.09D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-04-0.606D-04 0.666D-04-0.519D-04-0.101D-02-0.177D-02 Coeff-Com: -0.141D-01-0.304D-01 0.202D-01 0.392D+00 0.635D+00 Coeff: 0.545D-04-0.606D-04 0.666D-04-0.519D-04-0.101D-02-0.177D-02 Coeff: -0.141D-01-0.304D-01 0.202D-01 0.392D+00 0.635D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.34D-04 DE=-8.20D-07 OVMax= 3.84D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86613825973 Delta-E= -0.000000258914 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613825973 IErMin=12 ErrMin= 9.31D-06 ErrMax= 9.31D-06 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 7.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.114D-03 0.284D-04 0.280D-04-0.316D-03-0.658D-03 Coeff-Com: -0.696D-02-0.222D-01-0.171D-01 0.757D-01 0.239D+00 0.733D+00 Coeff: 0.102D-03-0.114D-03 0.284D-04 0.280D-04-0.316D-03-0.658D-03 Coeff: -0.696D-02-0.222D-01-0.171D-01 0.757D-01 0.239D+00 0.733D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=4.24D-05 DE=-2.59D-07 OVMax= 1.15D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86613827933 Delta-E= -0.000000019594 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613827933 IErMin=13 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.389D-04-0.194D-04 0.258D-04-0.174D-04-0.490D-04 Coeff-Com: -0.163D-02-0.665D-02-0.131D-01-0.944D-02 0.292D-01 0.405D+00 Coeff-Com: 0.596D+00 Coeff: 0.356D-04-0.389D-04-0.194D-04 0.258D-04-0.174D-04-0.490D-04 Coeff: -0.163D-02-0.665D-02-0.131D-01-0.944D-02 0.292D-01 0.405D+00 Coeff: 0.596D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=1.93D-05 DE=-1.96D-08 OVMax= 6.34D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86613828708 Delta-E= -0.000000007755 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613828708 IErMin=14 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.251D-05-0.253D-04 0.117D-04 0.160D-04 0.314D-04 Coeff-Com: 0.119D-03-0.141D-03-0.434D-02-0.144D-01-0.192D-01 0.103D+00 Coeff-Com: 0.284D+00 0.651D+00 Coeff: -0.107D-05 0.251D-05-0.253D-04 0.117D-04 0.160D-04 0.314D-04 Coeff: 0.119D-03-0.141D-03-0.434D-02-0.144D-01-0.192D-01 0.103D+00 Coeff: 0.284D+00 0.651D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=9.14D-06 DE=-7.76D-09 OVMax= 2.88D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86613828779 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613828779 IErMin=15 ErrMin= 7.51D-07 ErrMax= 7.51D-07 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-05 0.766D-05-0.124D-04 0.229D-05 0.989D-06 0.325D-05 Coeff-Com: 0.281D-03 0.928D-03 0.265D-03-0.503D-02-0.139D-01-0.287D-01 Coeff-Com: 0.322D-01 0.341D+00 0.673D+00 Coeff: -0.617D-05 0.766D-05-0.124D-04 0.229D-05 0.989D-06 0.325D-05 Coeff: 0.281D-03 0.928D-03 0.265D-03-0.503D-02-0.139D-01-0.287D-01 Coeff: 0.322D-01 0.341D+00 0.673D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=7.60D-06 DE=-7.11D-10 OVMax= 2.06D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86613828801 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613828801 IErMin=16 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-05 0.398D-05-0.457D-05 0.102D-06-0.315D-05-0.449D-05 Coeff-Com: 0.139D-03 0.571D-03 0.741D-03-0.111D-02-0.612D-02-0.321D-01 Coeff-Com: -0.150D-01 0.121D+00 0.424D+00 0.508D+00 Coeff: -0.328D-05 0.398D-05-0.457D-05 0.102D-06-0.315D-05-0.449D-05 Coeff: 0.139D-03 0.571D-03 0.741D-03-0.111D-02-0.612D-02-0.321D-01 Coeff: -0.150D-01 0.121D+00 0.424D+00 0.508D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=3.20D-06 DE=-2.15D-10 OVMax= 9.07D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.86613828808 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613828808 IErMin=17 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-06 0.162D-06 0.899D-06-0.438D-06-0.183D-05-0.351D-05 Coeff-Com: -0.693D-05 0.438D-04 0.255D-03 0.529D-03 0.162D-03-0.803D-02 Coeff-Com: -0.138D-01-0.209D-01 0.553D-01 0.250D+00 0.736D+00 Coeff: -0.177D-06 0.162D-06 0.899D-06-0.438D-06-0.183D-05-0.351D-05 Coeff: -0.693D-05 0.438D-04 0.255D-03 0.529D-03 0.162D-03-0.803D-02 Coeff: -0.138D-01-0.209D-01 0.553D-01 0.250D+00 0.736D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=2.09D-06 DE=-7.37D-11 OVMax= 9.28D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86613828811 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613828811 IErMin=18 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-06-0.114D-05 0.168D-05-0.246D-06 0.169D-05 0.162D-05 Coeff-Com: -0.300D-04-0.134D-03-0.124D-03 0.321D-03 0.148D-02 0.600D-02 Coeff-Com: 0.585D-03-0.328D-01-0.994D-01-0.839D-01 0.227D+00 0.981D+00 Coeff: 0.919D-06-0.114D-05 0.168D-05-0.246D-06 0.169D-05 0.162D-05 Coeff: -0.300D-04-0.134D-03-0.124D-03 0.321D-03 0.148D-02 0.600D-02 Coeff: 0.585D-03-0.328D-01-0.994D-01-0.839D-01 0.227D+00 0.981D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=1.21D-06 DE=-2.27D-11 OVMax= 8.34D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86613828813 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613828813 IErMin=19 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-06-0.303D-06 0.439D-06 0.291D-07 0.105D-05 0.191D-05 Coeff-Com: -0.834D-05-0.625D-04-0.129D-03-0.452D-04 0.697D-03 0.528D-02 Coeff-Com: 0.493D-02-0.114D-01-0.643D-01-0.124D+00-0.147D+00 0.467D+00 Coeff-Com: 0.869D+00 Coeff: 0.243D-06-0.303D-06 0.439D-06 0.291D-07 0.105D-05 0.191D-05 Coeff: -0.834D-05-0.625D-04-0.129D-03-0.452D-04 0.697D-03 0.528D-02 Coeff: 0.493D-02-0.114D-01-0.643D-01-0.124D+00-0.147D+00 0.467D+00 Coeff: 0.869D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=8.55D-07 DE=-2.00D-11 OVMax= 5.87D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613828811 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86613828813 IErMin=20 ErrMin= 5.42D-08 ErrMax= 5.42D-08 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-07 0.862D-07-0.241D-06 0.291D-07 0.277D-06 0.100D-05 Coeff-Com: 0.526D-05 0.152D-04-0.157D-04-0.828D-04-0.135D-03 0.318D-03 Coeff-Com: 0.172D-02 0.418D-02 0.363D-02-0.297D-01-0.136D+00-0.934D-01 Coeff-Com: 0.399D+00 0.851D+00 Coeff: -0.659D-07 0.862D-07-0.241D-06 0.291D-07 0.277D-06 0.100D-05 Coeff: 0.526D-05 0.152D-04-0.157D-04-0.828D-04-0.135D-03 0.318D-03 Coeff: 0.172D-02 0.418D-02 0.363D-02-0.297D-01-0.136D+00-0.934D-01 Coeff: 0.399D+00 0.851D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=4.02D-07 DE= 1.50D-11 OVMax= 2.92D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613828811 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.86613828813 IErMin=20 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 5.02D-14 BMatP= 3.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-08-0.144D-06 0.264D-07-0.335D-06-0.619D-06 0.129D-05 Coeff-Com: 0.945D-05 0.182D-04-0.496D-05-0.147D-03-0.624D-03-0.556D-03 Coeff-Com: 0.289D-02 0.108D-01 0.128D-01-0.156D-02-0.110D+00-0.640D-01 Coeff-Com: 0.188D+00 0.963D+00 Coeff: 0.739D-08-0.144D-06 0.264D-07-0.335D-06-0.619D-06 0.129D-05 Coeff: 0.945D-05 0.182D-04-0.496D-05-0.147D-03-0.624D-03-0.556D-03 Coeff: 0.289D-02 0.108D-01 0.128D-01-0.156D-02-0.110D+00-0.640D-01 Coeff: 0.188D+00 0.963D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=1.47D-07 DE=-2.73D-12 OVMax= 9.97D-07 SCF Done: E(UB+HF-LYP) = -1268.86613829 A.U. after 21 cycles Convg = 0.4305D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691351031D+02 PE=-6.421965041266D+03 EE= 2.702363961809D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:38:07 2008, MaxMem= 1009254400 cpu: 1222.0 (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= 4346 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:38:28 2008, MaxMem= 1009254400 cpu: 41.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:38:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:39:52 2008, MaxMem= 1009254400 cpu: 249.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.27880502D+00-2.28266883D-03 2.36535247D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000025410 0.000057763 -0.000013209 2 47 -0.000035995 0.000021413 0.000153377 3 47 0.000007543 0.000004880 -0.000036728 4 47 -0.000052498 -0.000007397 -0.000022412 5 47 0.000036990 -0.000013413 -0.000103687 6 47 -0.000034729 0.000001571 0.000014581 7 47 0.000062026 -0.000006982 -0.000013215 8 7 -0.000015453 -0.000078296 0.000035324 9 6 0.000027653 0.000056529 -0.000033460 10 6 -0.000086537 -0.000058265 0.000067861 11 6 0.000063909 0.000011007 -0.000025082 12 6 -0.000008074 0.000006498 0.000000056 13 6 0.000006834 0.000015851 -0.000014927 14 1 -0.000005328 -0.000001638 0.000000988 15 1 -0.000002995 -0.000022678 0.000003417 16 1 0.000015399 0.000023862 -0.000013447 17 1 0.000000585 -0.000005883 -0.000002763 18 1 -0.000004740 -0.000004824 0.000003325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153377 RMS 0.000040201 Leave Link 716 at Wed Jul 16 13:40:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088056 RMS 0.000018417 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.68D+00 RLast= 7.10D-03 DXMaxT set to 9.81D-01 Eigenvalues --- 0.00037 0.00105 0.00187 0.00405 0.00950 Eigenvalues --- 0.01616 0.01867 0.01982 0.02010 0.02053 Eigenvalues --- 0.02226 0.02442 0.02523 0.03315 0.03397 Eigenvalues --- 0.04409 0.05819 0.06541 0.07256 0.08020 Eigenvalues --- 0.08607 0.09263 0.09479 0.10384 0.10820 Eigenvalues --- 0.11794 0.12752 0.15994 0.16001 0.16015 Eigenvalues --- 0.16048 0.17257 0.21692 0.22038 0.23316 Eigenvalues --- 0.23464 0.24838 0.31081 0.35015 0.35178 Eigenvalues --- 0.35349 0.36084 0.36412 0.42729 0.43518 Eigenvalues --- 0.47186 0.50641 0.525781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.98530955D-06. Quartic linear search produced a step of 0.72557. Iteration 1 RMS(Cart)= 0.01074524 RMS(Int)= 0.00007565 Iteration 2 RMS(Cart)= 0.00006062 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31282 0.00002 0.00002 0.00173 0.00174 5.31456 R2 5.33175 -0.00003 0.00027 -0.00157 -0.00127 5.33048 R3 5.33094 -0.00003 -0.00065 -0.00128 -0.00191 5.32903 R4 4.40525 -0.00003 -0.00029 -0.00091 -0.00119 4.40405 R5 5.32119 0.00004 -0.00033 0.00277 0.00241 5.32361 R6 5.40252 -0.00004 -0.00014 -0.00079 -0.00098 5.40153 R7 5.36729 -0.00009 -0.00009 -0.00180 -0.00190 5.36538 R8 5.39673 0.00001 -0.00029 0.00159 0.00129 5.39802 R9 5.32776 -0.00003 -0.00025 -0.00104 -0.00132 5.32645 R10 5.53267 -0.00001 0.00010 -0.00279 -0.00265 5.53002 R11 5.23910 -0.00002 -0.00043 -0.00140 -0.00179 5.23732 R12 5.23713 0.00001 0.00013 -0.00054 -0.00039 5.23674 R13 5.53120 0.00001 0.00023 -0.00013 0.00012 5.53133 R14 2.57045 0.00000 -0.00003 0.00004 0.00000 2.57045 R15 2.57045 0.00001 0.00004 0.00004 0.00008 2.57053 R16 2.65504 -0.00003 0.00004 -0.00012 -0.00008 2.65496 R17 2.05152 0.00001 0.00000 0.00003 0.00003 2.05155 R18 2.66000 0.00006 -0.00006 0.00017 0.00011 2.66011 R19 2.05124 -0.00001 0.00001 -0.00005 -0.00005 2.05119 R20 2.66021 -0.00001 0.00003 -0.00004 -0.00001 2.66019 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00000 -0.00004 0.00001 -0.00003 2.65489 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 A1 2.09539 0.00000 -0.00008 0.00028 0.00018 2.09557 A2 2.09237 0.00001 0.00020 -0.00062 -0.00039 2.09198 A3 2.09543 -0.00002 -0.00012 0.00033 0.00021 2.09564 A4 2.12761 -0.00002 0.00001 -0.00046 -0.00045 2.12716 A5 2.12316 0.00000 0.00000 0.00060 0.00060 2.12376 A6 2.09175 0.00001 -0.00001 0.00092 0.00085 2.09260 A7 3.01221 0.00002 -0.00048 0.01015 0.00964 3.02185 A8 2.09987 -0.00002 -0.00002 -0.00122 -0.00122 2.09865 A9 2.03228 0.00002 0.00000 -0.00014 -0.00012 2.03216 A10 3.01834 -0.00001 -0.00066 0.00617 0.00549 3.02384 A11 2.09156 0.00001 0.00003 0.00032 0.00037 2.09192 A12 2.07909 -0.00001 -0.00014 0.00124 0.00104 2.08013 A13 2.06491 0.00000 -0.00004 0.00251 0.00237 2.06729 A14 2.13623 0.00002 -0.00004 0.00079 0.00072 2.13695 A15 2.06786 -0.00003 -0.00019 -0.00037 -0.00057 2.06728 A16 2.07375 0.00002 0.00005 0.00206 0.00207 2.07583 A17 2.10483 -0.00001 -0.00002 -0.00022 -0.00024 2.10458 A18 2.10336 0.00001 0.00003 0.00027 0.00030 2.10365 A19 2.07500 0.00000 -0.00001 -0.00004 -0.00005 2.07495 A20 2.13322 0.00001 0.00001 0.00008 0.00009 2.13330 A21 2.02965 -0.00001 0.00001 -0.00004 -0.00003 2.02962 A22 2.12032 -0.00001 -0.00002 -0.00003 -0.00006 2.12026 A23 2.07482 -0.00001 0.00000 -0.00006 -0.00005 2.07477 A24 2.09041 0.00003 -0.00008 0.00025 0.00017 2.09058 A25 2.11796 -0.00002 0.00008 -0.00020 -0.00012 2.11784 A26 2.07529 0.00000 -0.00001 0.00001 0.00000 2.07529 A27 2.10401 -0.00001 0.00005 -0.00007 -0.00002 2.10399 A28 2.10389 0.00001 -0.00004 0.00006 0.00002 2.10391 A29 2.07476 0.00000 0.00001 0.00001 0.00002 2.07478 A30 2.11779 0.00000 -0.00003 -0.00002 -0.00004 2.11774 A31 2.09064 0.00000 0.00001 0.00001 0.00002 2.09066 A32 2.13328 0.00000 -0.00001 0.00001 0.00000 2.13329 A33 2.02952 -0.00001 0.00000 -0.00005 -0.00005 2.02947 A34 2.12038 0.00000 0.00001 0.00004 0.00005 2.12043 A35 3.14247 -0.00001 0.00005 0.00000 0.00000 3.14248 A36 3.15285 -0.00003 -0.00107 -0.00319 -0.00425 3.14860 A37 3.14054 0.00002 0.00005 0.00023 0.00026 3.14080 A38 3.16214 -0.00003 -0.00121 0.00646 0.00525 3.16740 D1 2.96288 -0.00002 -0.00172 0.02277 0.02104 2.98393 D2 -0.18519 -0.00002 -0.00158 0.01915 0.01756 -0.16763 D3 -0.20187 0.00002 -0.00050 0.02184 0.02135 -0.18052 D4 2.93324 0.00002 -0.00036 0.01822 0.01787 2.95111 D5 0.11265 0.00001 0.00193 -0.01447 -0.01254 0.10011 D6 -3.03117 0.00003 0.00202 -0.01416 -0.01215 -3.04331 D7 0.15609 0.00000 -0.00064 -0.00349 -0.00414 0.15195 D8 -2.98328 -0.00002 -0.00073 -0.00380 -0.00454 -2.98781 D9 3.09098 0.00000 -0.00027 0.01145 0.01119 3.10217 D10 -0.05081 -0.00001 -0.00050 0.00992 0.00942 -0.04139 D11 -0.05283 0.00002 -0.00018 0.01176 0.01159 -0.04125 D12 3.08856 0.00001 -0.00041 0.01022 0.00981 3.09837 D13 -0.25961 0.00000 -0.00150 0.02485 0.02337 -0.23624 D14 0.13040 -0.00001 -0.00031 -0.01710 -0.01742 0.11297 D15 0.13858 0.00001 0.00159 -0.00102 0.00056 0.13914 D16 -0.28516 -0.00001 -0.00114 0.01178 0.01066 -0.27450 D17 3.14141 0.00000 -0.00032 -0.00131 -0.00163 3.13978 D18 0.00041 -0.00001 -0.00024 -0.00192 -0.00217 -0.00176 D19 0.00001 0.00001 -0.00008 0.00020 0.00012 0.00013 D20 -3.14099 0.00000 -0.00001 -0.00041 -0.00042 -3.14141 D21 -3.14109 0.00001 0.00035 0.00128 0.00163 -3.13945 D22 0.00035 0.00001 0.00036 0.00124 0.00159 0.00194 D23 0.00031 0.00000 0.00012 -0.00023 -0.00011 0.00020 D24 -3.14144 0.00000 0.00012 -0.00027 -0.00015 3.14159 D25 -0.00018 -0.00001 0.00001 -0.00014 -0.00013 -0.00031 D26 3.14092 0.00001 -0.00017 0.00053 0.00036 3.14128 D27 3.14078 0.00000 -0.00006 0.00050 0.00043 3.14122 D28 -0.00130 0.00002 -0.00025 0.00118 0.00093 -0.00038 D29 0.00005 0.00000 0.00002 0.00011 0.00013 0.00018 D30 -3.14152 0.00000 0.00005 0.00006 0.00011 -3.14141 D31 -3.14105 -0.00001 0.00021 -0.00058 -0.00037 -3.14141 D32 0.00057 -0.00001 0.00024 -0.00063 -0.00039 0.00018 D33 0.00025 0.00000 0.00002 -0.00014 -0.00013 0.00012 D34 -3.14122 0.00000 0.00005 -0.00017 -0.00012 -3.14134 D35 -3.14137 0.00000 -0.00002 -0.00008 -0.00010 -3.14147 D36 0.00035 0.00000 0.00001 -0.00011 -0.00010 0.00026 D37 -0.00044 0.00000 -0.00009 0.00020 0.00012 -0.00032 D38 3.14132 0.00000 -0.00009 0.00025 0.00016 3.14148 D39 3.14103 0.00000 -0.00012 0.00023 0.00011 3.14114 D40 -0.00040 0.00000 -0.00012 0.00028 0.00016 -0.00024 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.063752 0.001800 NO RMS Displacement 0.010746 0.001200 NO Predicted change in Energy=-5.998113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:40:14 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 0.057749 -0.002984 0.004444 2 47 0 0.010300 -0.171821 2.811315 3 47 0 2.475870 -0.022849 1.456692 4 47 0 2.401704 -0.485203 4.345346 5 47 0 -0.040129 -0.322406 5.646109 6 47 0 -2.431624 -0.000782 4.283521 7 47 0 -2.407293 -0.182882 1.362240 8 7 0 0.101251 0.166085 -2.319533 9 6 0 -1.053383 0.131056 -3.037723 10 6 0 -1.067555 0.232147 -4.438953 11 6 0 0.154656 0.374886 -5.122591 12 6 0 1.349721 0.411316 -4.379522 13 6 0 1.282206 0.303800 -2.980365 14 1 0 0.175342 0.455619 -6.205981 15 1 0 -1.970824 0.020135 -2.467991 16 1 0 -2.012338 0.199229 -4.972330 17 1 0 2.313891 0.520301 -4.866053 18 1 0 2.176984 0.326725 -2.365988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812344 0.000000 3 Ag 2.820767 2.817131 0.000000 4 Ag 4.956823 2.858369 2.926362 0.000000 5 Ag 5.651548 2.839239 4.896039 2.771468 0.000000 6 Ag 4.950503 2.856508 5.663474 4.857936 2.771162 7 Ag 2.820000 2.818634 4.886697 5.667166 4.896373 8 N 2.330525 5.142767 4.464794 7.080740 7.981859 9 C 3.241507 5.952681 5.716562 8.174786 8.754500 10 C 4.589703 7.341073 6.883278 9.471761 10.152419 11 C 5.141855 7.954030 6.988075 9.768870 10.793010 12 C 4.589118 7.337727 5.959707 8.833671 10.148070 13 C 3.240755 5.948740 4.606409 7.452640 8.749672 14 H 6.228445 9.040606 8.014856 10.824618 11.879554 15 H 3.198215 5.642054 5.931110 8.111469 8.347667 16 H 5.393926 8.050706 7.843829 10.333020 10.812630 17 H 5.393120 8.045343 6.348098 9.266533 10.805421 18 H 3.196688 5.634495 3.850249 6.764003 8.338505 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927052 0.000000 8 N 7.074152 4.468783 0.000000 9 C 7.451010 4.614250 1.360222 0.000000 10 C 8.831562 5.968332 2.421242 1.404943 0.000000 11 C 9.762423 6.994835 2.811331 2.421876 1.407670 12 C 9.461327 6.887384 2.421233 2.766564 2.424636 13 C 8.163904 5.719044 1.360263 2.342670 2.766584 14 H 10.818236 8.022198 3.897922 3.413644 2.171894 15 H 6.767251 3.860361 2.082507 1.085632 2.178425 16 H 9.267501 6.358362 3.392004 2.160311 1.085444 17 H 10.320181 7.847016 3.392050 3.851341 3.420471 18 H 8.097067 5.930849 2.082457 3.305266 3.851384 11 12 13 14 15 11 C 0.000000 12 C 1.407714 0.000000 13 C 2.421891 1.404906 0.000000 14 H 1.086591 2.171884 3.413620 0.000000 15 H 3.419124 3.851362 3.305328 4.332233 0.000000 16 H 2.179288 3.420503 3.851348 2.524594 2.511078 17 H 2.179278 1.085455 2.160340 2.524476 4.935549 18 H 3.419209 2.178495 1.085639 4.332289 4.160374 16 17 18 16 H 0.000000 17 H 4.339428 0.000000 18 H 4.935554 2.511282 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 -2.098484 -0.001233 -0.012584 2 47 0 0.713856 -0.000060 -0.007936 3 47 0 -0.689908 2.438855 0.123837 4 47 0 2.222613 2.422913 -0.160003 5 47 0 3.552989 -0.001949 0.016576 6 47 0 2.214816 -2.422571 0.187515 7 47 0 -0.689656 -2.438696 -0.175000 8 7 0 -4.428868 0.001182 0.012895 9 6 0 -5.123410 -1.163067 -0.098195 10 6 0 -6.527750 -1.201967 -0.084783 11 6 0 -7.239972 0.004890 0.048518 12 6 0 -6.521390 1.209898 0.163655 13 6 0 -5.117305 1.167303 0.141473 14 1 0 -8.326474 0.006368 0.062319 15 1 0 -4.532105 -2.067993 -0.198508 16 1 0 -7.041625 -2.153650 -0.176555 17 1 0 -7.030355 2.162883 0.268481 18 1 0 -4.521114 2.070555 0.226943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925531 0.0872052 0.0601999 Leave Link 202 at Wed Jul 16 13:40:25 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 1826.2763653224 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 13:40:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 LenP2D= 18264. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:40:53 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:41:03 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= 0.7789 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= 10069.1515371449 Leave Link 401 at Wed Jul 16 13:41:24 2008, MaxMem= 1009254400 cpu: 37.2 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.77917807363 DIIS: error= 1.98D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.77917807363 IErMin= 1 ErrMin= 1.98D-01 ErrMax= 1.98D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+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 Recover alternate guess density for next cycle. RMSDP=3.14D-02 MaxDP=7.43D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47022559673 Delta-E= -6.691047523105 Rises=F Damp=F DIIS: error= 1.53D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47022559673 IErMin= 2 ErrMin= 1.53D-01 ErrMax= 1.53D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.272 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.10D-02 MaxDP=6.14D-01 DE=-6.69D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.54132791791 Delta-E= 6.928897678821 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47022559673 IErMin= 3 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.26D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.038 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.86D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13168014942 Delta-E= -7.590352231511 Rises=F Damp=F DIIS: error= 5.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13168014942 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.24D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 8.26D+00 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.617D-01 0.309D+00 0.764D-01 0.553D+00 Coeff-En: 0.000D+00 0.264D+00 0.218D-01 0.714D+00 Coeff: 0.294D-01 0.285D+00 0.478D-01 0.637D+00 Gap= -0.156 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.69D-01 DE=-7.59D+00 OVMax= 9.06D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.78185377553 Delta-E= 0.349826373892 Rises=F Damp=F DIIS: error= 7.38D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13168014942 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 7.38D-02 EMaxC= 1.00D-01 BMatC= 2.79D+00 BMatP= 2.47D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Gap= -0.009 Goal= None Shift= 0.000 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.17D-03 MaxDP=4.05D-01 DE= 3.50D-01 OVMax= 9.18D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44310558829 Delta-E= -0.661251812761 Rises=F Damp=F DIIS: error= 5.72D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44310558829 IErMin= 4 ErrMin= 5.24D-02 ErrMax= 5.72D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.28D-01 WtEn= 5.72D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.642D-02 0.230D-01-0.104D-01 0.351D+00 0.292D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.290D+00 0.487D+00 Coeff: 0.275D-02 0.987D-02-0.447D-02 0.277D+00 0.291D+00 0.423D+00 Gap= -0.081 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.39D-03 MaxDP=3.74D-01 DE=-6.61D-01 OVMax= 9.91D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81326470888 Delta-E= -0.370159120591 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81326470888 IErMin= 7 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.407D-03 0.208D-02-0.807D-02 0.455D-01-0.190D-01 0.233D+00 Coeff-Com: 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.134D+00 Coeff-En: 0.866D+00 Coeff: 0.341D-03 0.174D-02-0.675D-02 0.380D-01-0.158D-01 0.216D+00 Coeff: 0.766D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.61D-02 DE=-3.70D-01 OVMax= 8.05D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85798844935 Delta-E= -0.044723740470 Rises=F Damp=F DIIS: error= 3.93D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85798844935 IErMin= 8 ErrMin= 3.93D-03 ErrMax= 3.93D-03 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 Coeff-Com: 0.107D-02 0.431D-02-0.723D-02 0.251D-01-0.293D-01 0.108D+00 Coeff-Com: 0.377D+00 0.521D+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-02 0.414D-02-0.694D-02 0.242D-01-0.282D-01 0.104D+00 Coeff: 0.362D+00 0.540D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=1.68D-02 DE=-4.47D-02 OVMax= 2.83D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86345413489 Delta-E= -0.005465685538 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86345413489 IErMin= 9 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.200D-05 0.343D-03-0.131D-02 0.214D-01 0.292D-02 0.438D-02 Coeff-Com: -0.172D+00 0.212D+00 0.931D+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: 0.192D-05 0.330D-03-0.126D-02 0.206D-01 0.281D-02 0.422D-02 Coeff: -0.165D+00 0.204D+00 0.934D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=1.23D-02 DE=-5.47D-03 OVMax= 2.93D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86591184961 Delta-E= -0.002457714720 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86591184961 IErMin=10 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.661D-04-0.209D-03 0.417D-04 0.957D-02 0.464D-02-0.653D-02 Coeff-Com: -0.130D+00 0.710D-01 0.536D+00 0.516D+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: 0.654D-04-0.207D-03 0.413D-04 0.948D-02 0.459D-02-0.646D-02 Coeff: -0.129D+00 0.703D-01 0.530D+00 0.521D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=6.13D-03 DE=-2.46D-03 OVMax= 5.38D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86608301171 Delta-E= -0.000171162093 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86608301171 IErMin=11 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 5.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.423D-04-0.102D-03 0.319D-03-0.724D-03 0.667D-03-0.779D-03 Coeff-Com: -0.109D-01-0.759D-02 0.508D-01 0.207D+00 0.761D+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: -0.421D-04-0.101D-03 0.318D-03-0.721D-03 0.664D-03-0.776D-03 Coeff: -0.108D-01-0.755D-02 0.506D-01 0.206D+00 0.762D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=3.10D-03 DE=-1.71D-04 OVMax= 2.74D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86611440757 Delta-E= -0.000031395869 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86611440757 IErMin=12 ErrMin= 4.42D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.72D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.339D-04 0.257D-04 0.816D-04-0.159D-02-0.275D-03-0.190D-03 Coeff-Com: 0.137D-01-0.121D-01-0.462D-01-0.108D-01 0.250D+00 0.807D+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: 0.338D-04 0.256D-04 0.812D-04-0.158D-02-0.274D-03-0.189D-03 Coeff: 0.137D-01-0.121D-01-0.460D-01-0.107D-01 0.249D+00 0.808D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.65D-03 DE=-3.14D-05 OVMax= 2.69D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612760711 Delta-E= -0.000013199535 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612760711 IErMin=13 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.180D-05 0.700D-04-0.908D-04-0.510D-03-0.266D-03-0.355D-03 Coeff-Com: 0.871D-02-0.296D-02-0.348D-01-0.549D-01-0.128D+00 0.465D+00 Coeff-Com: 0.748D+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: 0.180D-05 0.698D-04-0.905D-04-0.509D-03-0.266D-03-0.354D-03 Coeff: 0.868D-02-0.295D-02-0.347D-01-0.547D-01-0.128D+00 0.464D+00 Coeff: 0.749D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.30D-03 DE=-1.32D-05 OVMax= 2.09D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86613437772 Delta-E= -0.000006770607 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613437772 IErMin=14 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.86D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.107D-04-0.422D-05-0.253D-04 0.181D-03-0.132D-04-0.235D-03 Coeff-Com: -0.134D-02 0.255D-02-0.213D-02-0.135D-01-0.139D+00-0.103D+00 Coeff-Com: 0.315D+00 0.942D+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: 0.000D+00 0.100D+01 Coeff: -0.107D-04-0.421D-05-0.252D-04 0.180D-03-0.132D-04-0.235D-03 Coeff: -0.134D-02 0.255D-02-0.213D-02-0.135D-01-0.139D+00-0.103D+00 Coeff: 0.314D+00 0.942D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.92D-04 DE=-6.77D-06 OVMax= 1.50D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86613697039 Delta-E= -0.000002592673 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613697039 IErMin=15 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.227D-05 0.180D-04 0.162D-03 0.503D-04-0.123D-03 Coeff-Com: -0.244D-02 0.845D-03 0.708D-02 0.699D-02-0.737D-02-0.167D+00 Coeff-Com: -0.820D-01 0.323D+00 0.921D+00 Coeff: 0.227D-05-0.227D-05 0.180D-04 0.162D-03 0.503D-04-0.123D-03 Coeff: -0.244D-02 0.845D-03 0.708D-02 0.699D-02-0.737D-02-0.167D+00 Coeff: -0.820D-01 0.323D+00 0.921D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=4.66D-04 DE=-2.59D-06 OVMax= 7.49D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613769375 Delta-E= -0.000000723356 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613769375 IErMin=16 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 4.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-05 0.252D-05-0.463D-05-0.829D-05 0.503D-04-0.106D-03 Coeff-Com: -0.598D-03-0.196D-03 0.354D-02 0.668D-02 0.311D-01 0.174D-02 Coeff-Com: -0.109D+00-0.188D+00 0.171D+00 0.108D+01 Coeff: 0.307D-05 0.252D-05-0.463D-05-0.829D-05 0.503D-04-0.106D-03 Coeff: -0.598D-03-0.196D-03 0.354D-02 0.668D-02 0.311D-01 0.174D-02 Coeff: -0.109D+00-0.188D+00 0.171D+00 0.108D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.93D-04 DE=-7.23D-07 OVMax= 4.02D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86613782641 Delta-E= -0.000000132663 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613782641 IErMin=17 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 9.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05 0.106D-05-0.669D-05-0.382D-04 0.259D-04-0.607D-04 Coeff-Com: -0.118D-04-0.833D-04 0.147D-02 0.311D-02 0.204D-01 0.258D-01 Coeff-Com: -0.544D-01-0.172D+00-0.427D-01 0.695D+00 0.524D+00 Coeff: 0.144D-05 0.106D-05-0.669D-05-0.382D-04 0.259D-04-0.607D-04 Coeff: -0.118D-04-0.833D-04 0.147D-02 0.311D-02 0.204D-01 0.258D-01 Coeff: -0.544D-01-0.172D+00-0.427D-01 0.695D+00 0.524D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=8.70D-05 DE=-1.33D-07 OVMax= 1.16D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86613785465 Delta-E= -0.000000028242 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613785465 IErMin=18 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 8.79D-09 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-06-0.348D-06-0.139D-06-0.207D-04-0.261D-05-0.691D-05 Coeff-Com: 0.136D-03 0.146D-03 0.220D-03-0.514D-03 0.171D-02 0.127D-01 Coeff-Com: 0.365D-02-0.463D-01-0.723D-01 0.996D-01 0.272D+00 0.729D+00 Coeff: -0.105D-06-0.348D-06-0.139D-06-0.207D-04-0.261D-05-0.691D-05 Coeff: 0.136D-03 0.146D-03 0.220D-03-0.514D-03 0.171D-02 0.127D-01 Coeff: 0.365D-02-0.463D-01-0.723D-01 0.996D-01 0.272D+00 0.729D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=3.63D-05 DE=-2.82D-08 OVMax= 6.50D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86613785977 Delta-E= -0.000000005116 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613785977 IErMin=19 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 8.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-06-0.353D-06 0.141D-05-0.543D-05-0.544D-05 0.229D-05 Coeff-Com: 0.673D-04 0.114D-03 0.164D-04-0.766D-03-0.226D-02 0.389D-02 Coeff-Com: 0.108D-01-0.168D-02-0.405D-01-0.456D-01 0.799D-01 0.457D+00 Coeff-Com: 0.539D+00 Coeff: -0.289D-06-0.353D-06 0.141D-05-0.543D-05-0.544D-05 0.229D-05 Coeff: 0.673D-04 0.114D-03 0.164D-04-0.766D-03-0.226D-02 0.389D-02 Coeff: 0.108D-01-0.168D-02-0.405D-01-0.456D-01 0.799D-01 0.457D+00 Coeff: 0.539D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=1.17D-05 DE=-5.12D-09 OVMax= 2.03D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613786068 Delta-E= -0.000000000911 Rises=F Damp=F DIIS: error= 8.96D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613786068 IErMin=20 ErrMin= 8.96D-07 ErrMax= 8.96D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-07-0.388D-07 0.240D-06 0.188D-05-0.420D-06-0.174D-05 Coeff-Com: -0.695D-05 0.114D-04 0.215D-05-0.569D-04-0.867D-03-0.119D-02 Coeff-Com: 0.242D-02 0.790D-02-0.256D-02-0.330D-01-0.175D-01 0.513D-01 Coeff-Com: 0.231D+00 0.762D+00 Coeff: -0.633D-07-0.388D-07 0.240D-06 0.188D-05-0.420D-06-0.174D-05 Coeff: -0.695D-05 0.114D-04 0.215D-05-0.569D-04-0.867D-03-0.119D-02 Coeff: 0.242D-02 0.790D-02-0.256D-02-0.330D-01-0.175D-01 0.513D-01 Coeff: 0.231D+00 0.762D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=3.62D-06 DE=-9.11D-10 OVMax= 8.62D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613786075 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613786075 IErMin=20 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-07 0.659D-07 0.635D-06 0.581D-07-0.606D-06-0.418D-05 Coeff-Com: -0.881D-05-0.283D-04 0.169D-04-0.109D-03-0.851D-03-0.349D-04 Coeff-Com: 0.288D-02 0.411D-02-0.738D-02-0.144D-01-0.416D-01 0.153D-02 Coeff-Com: 0.293D+00 0.763D+00 Coeff: 0.203D-07 0.659D-07 0.635D-06 0.581D-07-0.606D-06-0.418D-05 Coeff: -0.881D-05-0.283D-04 0.169D-04-0.109D-03-0.851D-03-0.349D-04 Coeff: 0.288D-02 0.411D-02-0.738D-02-0.144D-01-0.416D-01 0.153D-02 Coeff: 0.293D+00 0.763D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=1.41D-06 DE=-7.50D-11 OVMax= 3.74D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86613786078 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613786078 IErMin=20 ErrMin= 8.09D-08 ErrMax= 8.09D-08 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-08 0.106D-06 0.473D-07 0.343D-06-0.234D-05-0.529D-05 Coeff-Com: -0.165D-05 0.222D-04 0.680D-04-0.740D-04-0.420D-03-0.179D-03 Coeff-Com: 0.171D-02 0.223D-02-0.294D-02-0.217D-01-0.273D-01 0.145D-01 Coeff-Com: 0.295D+00 0.739D+00 Coeff: -0.832D-08 0.106D-06 0.473D-07 0.343D-06-0.234D-05-0.529D-05 Coeff: -0.165D-05 0.222D-04 0.680D-04-0.740D-04-0.420D-03-0.179D-03 Coeff: 0.171D-02 0.223D-02-0.294D-02-0.217D-01-0.273D-01 0.145D-01 Coeff: 0.295D+00 0.739D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.37D-07 DE=-2.55D-11 OVMax= 8.04D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86613786075 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86613786078 IErMin=20 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-06 0.278D-07 0.137D-06-0.259D-07-0.251D-05-0.207D-05 Coeff-Com: 0.998D-05 0.562D-04 0.513D-04-0.220D-03-0.365D-03 0.419D-03 Coeff-Com: 0.176D-02 0.776D-04-0.535D-02-0.131D-01-0.305D-01 0.596D-01 Coeff-Com: 0.352D+00 0.635D+00 Coeff: -0.122D-06 0.278D-07 0.137D-06-0.259D-07-0.251D-05-0.207D-05 Coeff: 0.998D-05 0.562D-04 0.513D-04-0.220D-03-0.365D-03 0.419D-03 Coeff: 0.176D-02 0.776D-04-0.535D-02-0.131D-01-0.305D-01 0.596D-01 Coeff: 0.352D+00 0.635D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=9.34D-08 DE= 2.46D-11 OVMax= 2.21D-07 SCF Done: E(UB+HF-LYP) = -1268.86613786 A.U. after 23 cycles Convg = 0.3475D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691400363D+02 PE=-6.422184303526D+03 EE= 2.702472660307D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:47:05 2008, MaxMem= 1009254400 cpu: 1313.8 (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= 4346 LenP2D= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:47:26 2008, MaxMem= 1009254400 cpu: 40.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:47:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:48:50 2008, MaxMem= 1009254400 cpu: 250.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27860051D+00 7.99036332D-04 2.51990384D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000020215 0.000071841 0.000027643 2 47 -0.000003591 -0.000007817 0.000057707 3 47 0.000015016 0.000015907 -0.000028714 4 47 -0.000000739 -0.000026812 -0.000008209 5 47 0.000014293 0.000006450 -0.000022529 6 47 -0.000048231 -0.000000652 0.000006135 7 47 0.000008661 -0.000001892 -0.000010430 8 7 0.000017496 -0.000054592 -0.000018948 9 6 -0.000013881 -0.000001515 -0.000010597 10 6 -0.000009025 0.000003082 0.000020559 11 6 0.000023124 -0.000000053 -0.000002235 12 6 -0.000006279 -0.000001600 -0.000015888 13 6 -0.000014441 0.000002722 0.000013512 14 1 -0.000003757 -0.000001771 -0.000000278 15 1 0.000000702 -0.000002761 0.000001055 16 1 -0.000002797 0.000000331 -0.000009026 17 1 0.000001368 -0.000002077 0.000001592 18 1 0.000001867 0.000001210 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071841 RMS 0.000019703 Leave Link 716 at Wed Jul 16 13:49:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048535 RMS 0.000011003 Search for a local minimum. Step number 28 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 Trust test=-7.12D-01 RLast= 5.92D-02 DXMaxT set to 4.90D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74428. Iteration 1 RMS(Cart)= 0.00799701 RMS(Int)= 0.00004074 Iteration 2 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31456 0.00001 -0.00129 0.00000 -0.00129 5.31327 R2 5.33048 -0.00001 0.00095 0.00000 0.00094 5.33142 R3 5.32903 0.00000 0.00142 0.00000 0.00142 5.33045 R4 4.40405 0.00002 0.00089 0.00000 0.00089 4.40494 R5 5.32361 0.00003 -0.00180 0.00000 -0.00179 5.32181 R6 5.40153 -0.00001 0.00073 0.00000 0.00074 5.40228 R7 5.36538 -0.00003 0.00142 0.00000 0.00142 5.36680 R8 5.39802 0.00002 -0.00096 0.00000 -0.00096 5.39706 R9 5.32645 0.00000 0.00098 0.00000 0.00099 5.32743 R10 5.53002 0.00001 0.00197 0.00000 0.00196 5.53198 R11 5.23732 0.00001 0.00133 0.00000 0.00132 5.23864 R12 5.23674 0.00002 0.00029 0.00000 0.00029 5.23702 R13 5.53133 0.00000 -0.00009 0.00000 -0.00010 5.53123 R14 2.57045 0.00001 0.00000 0.00000 0.00000 2.57045 R15 2.57053 -0.00001 -0.00006 0.00000 -0.00006 2.57047 R16 2.65496 0.00000 0.00006 0.00000 0.00006 2.65502 R17 2.05155 0.00000 -0.00002 0.00000 -0.00002 2.05153 R18 2.66011 0.00001 -0.00008 0.00000 -0.00008 2.66003 R19 2.05119 0.00001 0.00003 0.00000 0.00003 2.05123 R20 2.66019 -0.00001 0.00001 0.00000 0.00001 2.66020 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65489 0.00001 0.00002 0.00000 0.00002 2.65491 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 A1 2.09557 0.00001 -0.00013 0.00000 -0.00013 2.09544 A2 2.09198 0.00001 0.00029 0.00000 0.00029 2.09226 A3 2.09564 -0.00002 -0.00016 0.00000 -0.00016 2.09548 A4 2.12716 -0.00001 0.00034 0.00000 0.00034 2.12750 A5 2.12376 0.00000 -0.00044 0.00000 -0.00044 2.12332 A6 2.09260 0.00001 -0.00063 0.00000 -0.00062 2.09198 A7 3.02185 0.00000 -0.00718 0.00000 -0.00717 3.01468 A8 2.09865 -0.00001 0.00091 0.00000 0.00091 2.09955 A9 2.03216 0.00001 0.00009 0.00000 0.00009 2.03225 A10 3.02384 -0.00001 -0.00409 0.00000 -0.00409 3.01975 A11 2.09192 0.00000 -0.00027 0.00000 -0.00027 2.09165 A12 2.08013 -0.00001 -0.00077 0.00000 -0.00076 2.07936 A13 2.06729 0.00000 -0.00177 0.00000 -0.00175 2.06554 A14 2.13695 0.00001 -0.00054 0.00000 -0.00053 2.13642 A15 2.06728 -0.00002 0.00043 0.00000 0.00043 2.06771 A16 2.07583 0.00001 -0.00154 0.00000 -0.00154 2.07429 A17 2.10458 -0.00001 0.00018 0.00000 0.00018 2.10477 A18 2.10365 0.00001 -0.00022 0.00000 -0.00022 2.10343 A19 2.07495 0.00000 0.00004 0.00000 0.00004 2.07499 A20 2.13330 0.00000 -0.00007 0.00000 -0.00007 2.13324 A21 2.02962 0.00000 0.00002 0.00000 0.00002 2.02964 A22 2.12026 0.00000 0.00004 0.00000 0.00004 2.12031 A23 2.07477 0.00000 0.00004 0.00000 0.00004 2.07481 A24 2.09058 0.00001 -0.00013 0.00000 -0.00013 2.09045 A25 2.11784 -0.00001 0.00009 0.00000 0.00009 2.11793 A26 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 A27 2.10399 0.00000 0.00002 0.00000 0.00002 2.10400 A28 2.10391 0.00000 -0.00002 0.00000 -0.00002 2.10389 A29 2.07478 0.00000 -0.00001 0.00000 -0.00001 2.07477 A30 2.11774 0.00000 0.00003 0.00000 0.00003 2.11778 A31 2.09066 0.00000 -0.00002 0.00000 -0.00002 2.09064 A32 2.13329 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02947 0.00000 0.00004 0.00000 0.00004 2.02951 A34 2.12043 0.00000 -0.00004 0.00000 -0.00004 2.12039 A35 3.14248 0.00000 0.00000 0.00000 0.00001 3.14248 A36 3.14860 0.00000 0.00317 0.00000 0.00317 3.15177 A37 3.14080 0.00001 -0.00019 0.00000 -0.00019 3.14061 A38 3.16740 -0.00005 -0.00391 0.00000 -0.00391 3.16349 D1 2.98393 -0.00002 -0.01566 0.00000 -0.01566 2.96827 D2 -0.16763 -0.00001 -0.01307 0.00000 -0.01307 -0.18070 D3 -0.18052 0.00000 -0.01589 0.00000 -0.01589 -0.19641 D4 2.95111 0.00001 -0.01330 0.00000 -0.01330 2.93781 D5 0.10011 0.00001 0.00934 0.00000 0.00934 0.10944 D6 -3.04331 0.00004 0.00904 0.00000 0.00904 -3.03427 D7 0.15195 0.00000 0.00308 0.00000 0.00308 0.15503 D8 -2.98781 -0.00002 0.00338 0.00000 0.00338 -2.98443 D9 3.10217 -0.00001 -0.00833 0.00000 -0.00833 3.09384 D10 -0.04139 -0.00001 -0.00701 0.00000 -0.00701 -0.04840 D11 -0.04125 0.00002 -0.00862 0.00000 -0.00862 -0.04987 D12 3.09837 0.00001 -0.00730 0.00000 -0.00730 3.09107 D13 -0.23624 -0.00001 -0.01739 0.00000 -0.01740 -0.25364 D14 0.11297 0.00001 0.01297 0.00000 0.01297 0.12594 D15 0.13914 0.00000 -0.00042 0.00000 -0.00042 0.13872 D16 -0.27450 -0.00001 -0.00793 0.00000 -0.00793 -0.28243 D17 3.13978 0.00000 0.00121 0.00000 0.00121 3.14099 D18 -0.00176 0.00000 0.00161 0.00000 0.00161 -0.00015 D19 0.00013 0.00000 -0.00009 0.00000 -0.00009 0.00004 D20 -3.14141 0.00000 0.00031 0.00000 0.00031 -3.14110 D21 -3.13945 0.00000 -0.00122 0.00000 -0.00122 -3.14067 D22 0.00194 0.00000 -0.00119 0.00000 -0.00119 0.00075 D23 0.00020 0.00000 0.00008 0.00000 0.00008 0.00028 D24 3.14159 0.00000 0.00011 0.00000 0.00011 -3.14148 D25 -0.00031 0.00000 0.00010 0.00000 0.00010 -0.00022 D26 3.14128 0.00000 -0.00027 0.00000 -0.00027 3.14101 D27 3.14122 0.00000 -0.00032 0.00000 -0.00032 3.14089 D28 -0.00038 0.00000 -0.00069 0.00000 -0.00069 -0.00106 D29 0.00018 0.00000 -0.00010 0.00000 -0.00010 0.00008 D30 -3.14141 0.00000 -0.00008 0.00000 -0.00008 -3.14149 D31 -3.14141 0.00000 0.00027 0.00000 0.00027 -3.14114 D32 0.00018 0.00000 0.00029 0.00000 0.00029 0.00047 D33 0.00012 0.00000 0.00009 0.00000 0.00009 0.00022 D34 -3.14134 0.00000 0.00009 0.00000 0.00009 -3.14125 D35 -3.14147 0.00000 0.00007 0.00000 0.00007 -3.14139 D36 0.00026 0.00000 0.00007 0.00000 0.00007 0.00033 D37 -0.00032 0.00000 -0.00009 0.00000 -0.00009 -0.00041 D38 3.14148 0.00000 -0.00012 0.00000 -0.00012 3.14136 D39 3.14114 0.00000 -0.00008 0.00000 -0.00008 3.14106 D40 -0.00024 0.00000 -0.00012 0.00000 -0.00012 -0.00036 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.047453 0.001800 NO RMS Displacement 0.007998 0.001200 NO Predicted change in Energy=-7.241192D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:49:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.057433 -0.000610 0.004946 2 47 0 0.010545 -0.174369 2.810842 3 47 0 2.475817 -0.025404 1.457649 4 47 0 2.400161 -0.510314 4.343617 5 47 0 -0.039370 -0.321034 5.646603 6 47 0 -2.428724 0.017112 4.283950 7 47 0 -2.408596 -0.174474 1.363295 8 7 0 0.100818 0.168087 -2.319532 9 6 0 -1.053160 0.125701 -3.038378 10 6 0 -1.066939 0.224894 -4.439779 11 6 0 0.154869 0.373413 -5.122814 12 6 0 1.349239 0.417460 -4.379033 13 6 0 1.281404 0.311399 -2.979768 14 1 0 0.175824 0.452774 -6.206302 15 1 0 -1.970357 0.010811 -2.469059 16 1 0 -2.011222 0.185768 -4.973658 17 1 0 2.313116 0.531164 -4.865062 18 1 0 2.175671 0.339996 -2.364882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811662 0.000000 3 Ag 2.821266 2.816183 0.000000 4 Ag 4.957039 2.858762 2.927400 0.000000 5 Ag 5.651578 2.839990 4.894987 2.772168 0.000000 6 Ag 4.948855 2.856002 5.660770 4.857970 2.771313 7 Ag 2.820752 2.819156 4.887598 5.667385 4.897085 8 N 2.330995 5.142583 4.466000 7.081296 7.982368 9 C 3.242098 5.952721 5.717585 8.174583 8.755355 10 C 4.590278 7.341110 6.884289 9.471503 10.153277 11 C 5.142307 7.953854 6.989160 9.769116 10.793532 12 C 4.589424 7.337347 5.960886 8.834581 10.148250 13 C 3.240983 5.948295 4.607681 7.453777 8.749782 14 H 6.228899 9.040437 8.015907 10.824786 11.880086 15 H 3.198869 5.642306 5.932016 8.110829 8.348820 16 H 5.394494 8.050818 7.844732 10.332301 10.813648 17 H 5.393317 8.044819 6.349245 9.267794 10.805347 18 H 3.196721 5.633867 3.851668 6.765898 8.338300 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927001 0.000000 8 N 7.073002 4.469644 0.000000 9 C 7.451206 4.615414 1.360222 0.000000 10 C 8.831823 5.969524 2.421225 1.404974 0.000000 11 C 9.761615 6.995795 2.811312 2.421894 1.407625 12 C 9.459417 6.888109 2.421216 2.766587 2.424601 13 C 8.161694 5.719647 1.360233 2.342671 2.766555 14 H 10.817526 8.023183 3.897904 3.413666 2.171864 15 H 6.768551 3.861777 2.082513 1.085621 2.178471 16 H 9.268552 6.359611 3.391963 2.160277 1.085462 17 H 10.317641 7.847606 3.392022 3.851362 3.420444 18 H 8.093928 5.931230 2.082456 3.305279 3.851359 11 12 13 14 15 11 C 0.000000 12 C 1.407719 0.000000 13 C 2.421895 1.404917 0.000000 14 H 1.086592 2.171880 3.413622 0.000000 15 H 3.419135 3.851374 3.305317 4.332252 0.000000 16 H 2.179314 3.420521 3.851333 2.524654 2.511034 17 H 2.179301 1.085454 2.160338 2.524497 4.935558 18 H 3.419203 2.178484 1.085641 4.332276 4.160380 16 17 18 16 H 0.000000 17 H 4.339469 0.000000 18 H 4.935541 2.511242 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 -2.098263 -0.000954 -0.010993 2 47 0 0.713398 -0.000006 -0.010255 3 47 0 -0.688197 2.438392 0.133392 4 47 0 2.223167 2.422163 -0.172169 5 47 0 3.553233 -0.002540 0.019281 6 47 0 2.213093 -2.421974 0.194044 7 47 0 -0.689965 -2.439202 -0.179178 8 7 0 -4.429131 0.001974 0.013233 9 6 0 -5.124215 -1.160583 -0.111351 10 6 0 -6.528633 -1.198642 -0.100544 11 6 0 -7.240265 0.007171 0.044379 12 6 0 -6.521088 1.210412 0.173485 13 6 0 -5.116986 1.167108 0.153054 14 1 0 -8.326788 0.009244 0.056420 15 1 0 -4.533334 -2.064812 -0.219993 16 1 0 -7.042904 -2.148984 -0.203520 17 1 0 -7.029572 2.162576 0.287665 18 1 0 -4.520371 2.069030 0.248979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925206 0.0871928 0.0602097 Leave Link 202 at Wed Jul 16 13:49:23 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 1826.1935428748 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 13:49:34 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= 4346 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:49:51 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:50:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 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= 10069.2425974611 Leave Link 401 at Wed Jul 16 13:50:22 2008, MaxMem= 1009254400 cpu: 37.2 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86592551637 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86592551637 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 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=1.13D-04 MaxDP=3.59D-03 OVMax= 5.16D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86597415243 Delta-E= -0.000048636062 Rises=F Damp=T DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86597415243 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D+01 0.437D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.47D-05 MaxDP=3.10D-03 DE=-4.86D-05 OVMax= 9.25D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613824082 Delta-E= -0.000164088392 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613824082 IErMin= 3 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D+00 0.746D+00 0.834D+00 Coeff: -0.580D+00 0.746D+00 0.834D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=1.34D-04 DE=-1.64D-04 OVMax= 4.05D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613826561 Delta-E= -0.000000024784 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613826561 IErMin= 3 ErrMin= 1.66D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D+00 0.173D+00 0.522D+00 0.441D+00 Coeff: -0.136D+00 0.173D+00 0.522D+00 0.441D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=6.86D-05 DE=-2.48D-08 OVMax= 9.65D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86613832307 Delta-E= -0.000000057464 Rises=F Damp=F DIIS: error= 8.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613832307 IErMin= 5 ErrMin= 8.51D-06 ErrMax= 8.51D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.202D-01 0.150D+00 0.229D+00 0.627D+00 Coeff: 0.149D-01-0.202D-01 0.150D+00 0.229D+00 0.627D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=2.55D-05 DE=-5.75D-08 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86613832740 Delta-E= -0.000000004333 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613832740 IErMin= 6 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-01-0.512D-01-0.654D-02 0.611D-01 0.442D+00 0.515D+00 Coeff: 0.395D-01-0.512D-01-0.654D-02 0.611D-01 0.442D+00 0.515D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=1.48D-05 DE=-4.33D-09 OVMax= 8.52D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613832996 Delta-E= -0.000000002553 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613832996 IErMin= 7 ErrMin= 8.20D-07 ErrMax= 8.20D-07 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.218D-01-0.124D-01 0.883D-02 0.157D+00 0.245D+00 Coeff-Com: 0.607D+00 Coeff: 0.169D-01-0.218D-01-0.124D-01 0.883D-02 0.157D+00 0.245D+00 Coeff: 0.607D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=5.41D-06 DE=-2.55D-09 OVMax= 4.75D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613833040 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613833040 IErMin= 8 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-02 0.117D-01-0.299D-02-0.261D-01-0.117D+00-0.958D-01 Coeff-Com: 0.300D+00 0.940D+00 Coeff: -0.900D-02 0.117D-01-0.299D-02-0.261D-01-0.117D+00-0.958D-01 Coeff: 0.300D+00 0.940D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=1.13D-05 DE=-4.47D-10 OVMax= 7.53D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613833076 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613833076 IErMin= 9 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-02 0.123D-01 0.149D-02-0.185D-01-0.108D+00-0.112D+00 Coeff-Com: 0.176D-01 0.565D+00 0.651D+00 Coeff: -0.944D-02 0.123D-01 0.149D-02-0.185D-01-0.108D+00-0.112D+00 Coeff: 0.176D-01 0.565D+00 0.651D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=4.88D-06 DE=-3.55D-10 OVMax= 3.78D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613833085 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613833085 IErMin=10 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.329D-02 0.196D-02-0.289D-02-0.236D-01-0.322D-01 Coeff-Com: -0.110D+00 0.342D-01 0.382D+00 0.750D+00 Coeff: -0.255D-02 0.329D-02 0.196D-02-0.289D-02-0.236D-01-0.322D-01 Coeff: -0.110D+00 0.342D-01 0.382D+00 0.750D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=3.91D-06 DE=-9.50D-11 OVMax= 2.60D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613833089 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613833089 IErMin=11 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.319D-02 0.384D-03 0.519D-02 0.310D-01 0.305D-01 Coeff-Com: -0.645D-01-0.196D+00-0.844D-01 0.356D+00 0.922D+00 Coeff: 0.245D-02-0.319D-02 0.384D-03 0.519D-02 0.310D-01 0.305D-01 Coeff: -0.645D-01-0.196D+00-0.844D-01 0.356D+00 0.922D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=2.02D-06 DE=-3.64D-11 OVMax= 1.74D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613833089 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86613833089 IErMin=12 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.273D-02-0.130D-03 0.396D-02 0.249D-01 0.266D-01 Coeff-Com: -0.209D-01-0.131D+00-0.121D+00 0.805D-01 0.618D+00 0.519D+00 Coeff: 0.210D-02-0.273D-02-0.130D-03 0.396D-02 0.249D-01 0.266D-01 Coeff: -0.209D-01-0.131D+00-0.121D+00 0.805D-01 0.618D+00 0.519D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=7.20D-07 DE= 9.09D-13 OVMax= 4.00D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613833090 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613833090 IErMin=13 ErrMin= 9.37D-09 ErrMax= 9.37D-09 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.455D-03-0.162D-03 0.515D-03 0.364D-02 0.455D-02 Coeff-Com: 0.760D-02-0.117D-01-0.359D-01-0.618D-01 0.481D-01 0.240D+00 Coeff-Com: 0.805D+00 Coeff: 0.351D-03-0.455D-03-0.162D-03 0.515D-03 0.364D-02 0.455D-02 Coeff: 0.760D-02-0.117D-01-0.359D-01-0.618D-01 0.481D-01 0.240D+00 Coeff: 0.805D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=2.61D-07 DE=-8.64D-12 OVMax= 1.97D-06 SCF Done: E(UB+HF-LYP) = -1268.86613833 A.U. after 13 cycles Convg = 0.7246D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691364225D+02 PE=-6.422020029194D+03 EE= 2.702391211566D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:53:56 2008, MaxMem= 1009254400 cpu: 809.1 (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= 4346 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:54:17 2008, MaxMem= 1009254400 cpu: 41.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:54:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:55:42 2008, MaxMem= 1009254400 cpu: 251.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.27874916D+00 1.89685269D-03 2.40419432D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000023987 0.000061295 -0.000002798 2 47 -0.000027602 0.000013941 0.000128883 3 47 0.000009456 0.000007770 -0.000034481 4 47 -0.000039358 -0.000012562 -0.000018974 5 47 0.000031263 -0.000008225 -0.000082856 6 47 -0.000038236 0.000001043 0.000012415 7 47 0.000048443 -0.000005610 -0.000012548 8 7 -0.000007040 -0.000072243 0.000021496 9 6 0.000017112 0.000041743 -0.000027587 10 6 -0.000066769 -0.000042431 0.000055776 11 6 0.000053485 0.000008130 -0.000019191 12 6 -0.000007633 0.000004380 -0.000004038 13 6 0.000001399 0.000012373 -0.000007660 14 1 -0.000004924 -0.000001672 0.000000655 15 1 -0.000002070 -0.000017618 0.000002769 16 1 0.000010773 0.000017767 -0.000012335 17 1 0.000000788 -0.000004863 -0.000001659 18 1 -0.000003073 -0.000003222 0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128883 RMS 0.000033295 Leave Link 716 at Wed Jul 16 13:55:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074131 RMS 0.000015756 Search for a local minimum. Step number 29 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 Eigenvalues --- 0.00033 0.00100 0.00157 0.00455 0.00884 Eigenvalues --- 0.01409 0.01822 0.01921 0.01976 0.02009 Eigenvalues --- 0.02045 0.02228 0.02417 0.02608 0.03279 Eigenvalues --- 0.04235 0.05954 0.06494 0.07228 0.07964 Eigenvalues --- 0.08581 0.09093 0.09465 0.10101 0.10636 Eigenvalues --- 0.11787 0.12768 0.15991 0.16003 0.16018 Eigenvalues --- 0.16066 0.16267 0.21618 0.22024 0.23319 Eigenvalues --- 0.23457 0.24819 0.30993 0.35014 0.35177 Eigenvalues --- 0.35348 0.35775 0.36360 0.42681 0.43537 Eigenvalues --- 0.46639 0.49932 0.523101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.79655886D-06. Quartic linear search produced a step of -0.09643. Iteration 1 RMS(Cart)= 0.00877680 RMS(Int)= 0.00007764 Iteration 2 RMS(Cart)= 0.00005855 RMS(Int)= 0.00002072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31327 0.00002 -0.00004 -0.00016 -0.00024 5.31303 R2 5.33142 -0.00003 0.00003 0.00033 0.00040 5.33181 R3 5.33045 -0.00002 0.00005 -0.00232 -0.00224 5.32821 R4 4.40494 -0.00001 0.00003 -0.00123 -0.00120 4.40375 R5 5.32181 0.00004 -0.00006 -0.00082 -0.00093 5.32089 R6 5.40228 -0.00003 0.00002 -0.00197 -0.00199 5.40029 R7 5.36680 -0.00007 0.00005 -0.00387 -0.00385 5.36295 R8 5.39706 0.00001 -0.00003 -0.00105 -0.00112 5.39594 R9 5.32743 -0.00002 0.00003 -0.00155 -0.00155 5.32588 R10 5.53198 0.00000 0.00007 0.00087 0.00097 5.53296 R11 5.23864 -0.00002 0.00004 -0.00133 -0.00126 5.23738 R12 5.23702 0.00001 0.00001 0.00095 0.00099 5.23801 R13 5.53123 0.00001 0.00000 0.00061 0.00064 5.53187 R14 2.57045 0.00000 0.00000 -0.00012 -0.00012 2.57033 R15 2.57047 0.00000 0.00000 0.00015 0.00015 2.57062 R16 2.65502 -0.00002 0.00000 0.00001 0.00001 2.65503 R17 2.05153 0.00001 0.00000 0.00003 0.00003 2.05156 R18 2.66003 0.00005 0.00000 -0.00003 -0.00003 2.65999 R19 2.05123 0.00000 0.00000 -0.00002 -0.00002 2.05121 R20 2.66020 -0.00001 0.00000 0.00008 0.00008 2.66028 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65491 0.00000 0.00000 -0.00013 -0.00013 2.65478 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05156 0.00000 0.00000 -0.00001 -0.00001 2.05155 A1 2.09544 0.00000 0.00000 -0.00020 -0.00024 2.09519 A2 2.09226 0.00001 0.00001 0.00174 0.00181 2.09407 A3 2.09548 -0.00002 -0.00001 -0.00154 -0.00156 2.09392 A4 2.12750 -0.00002 0.00001 -0.00082 -0.00087 2.12663 A5 2.12332 0.00000 -0.00001 -0.00014 -0.00013 2.12319 A6 2.09198 0.00001 -0.00002 -0.00023 -0.00026 2.09172 A7 3.01468 0.00001 -0.00024 -0.00790 -0.00817 3.00651 A8 2.09955 -0.00002 0.00003 -0.00007 -0.00004 2.09952 A9 2.03225 0.00002 0.00000 0.00103 0.00106 2.03330 A10 3.01975 -0.00001 -0.00014 -0.00527 -0.00544 3.01432 A11 2.09165 0.00001 -0.00001 0.00030 0.00029 2.09194 A12 2.07936 -0.00001 -0.00003 -0.00183 -0.00195 2.07741 A13 2.06554 0.00000 -0.00006 -0.00157 -0.00167 2.06386 A14 2.13642 0.00001 -0.00002 0.00027 0.00023 2.13665 A15 2.06771 -0.00003 0.00001 -0.00190 -0.00191 2.06580 A16 2.07429 0.00001 -0.00005 0.00001 -0.00006 2.07423 A17 2.10477 -0.00001 0.00001 -0.00034 -0.00033 2.10443 A18 2.10343 0.00001 -0.00001 0.00040 0.00040 2.10383 A19 2.07499 0.00000 0.00000 -0.00006 -0.00006 2.07492 A20 2.13324 0.00001 0.00000 0.00011 0.00010 2.13334 A21 2.02964 -0.00001 0.00000 -0.00003 -0.00003 2.02961 A22 2.12031 0.00000 0.00000 -0.00008 -0.00008 2.12023 A23 2.07481 -0.00001 0.00000 -0.00006 -0.00006 2.07475 A24 2.09045 0.00002 0.00000 -0.00004 -0.00005 2.09040 A25 2.11793 -0.00001 0.00000 0.00010 0.00011 2.11803 A26 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 A27 2.10400 -0.00001 0.00000 0.00011 0.00011 2.10411 A28 2.10389 0.00001 0.00000 -0.00010 -0.00010 2.10379 A29 2.07477 0.00000 0.00000 0.00003 0.00003 2.07480 A30 2.11778 0.00000 0.00000 -0.00010 -0.00010 2.11767 A31 2.09064 0.00000 0.00000 0.00007 0.00007 2.09071 A32 2.13328 0.00000 0.00000 -0.00001 -0.00001 2.13327 A33 2.02951 -0.00001 0.00000 -0.00005 -0.00005 2.02946 A34 2.12039 0.00000 0.00000 0.00007 0.00006 2.12045 A35 3.14248 -0.00001 0.00000 -0.00014 -0.00015 3.14233 A36 3.15177 -0.00002 0.00010 -0.00428 -0.00418 3.14758 A37 3.14061 0.00002 -0.00001 0.00098 0.00090 3.14151 A38 3.16349 -0.00004 -0.00013 -0.01307 -0.01322 3.15027 D1 2.96827 -0.00002 -0.00052 -0.01588 -0.01640 2.95187 D2 -0.18070 -0.00002 -0.00043 -0.01283 -0.01326 -0.19396 D3 -0.19641 0.00002 -0.00053 -0.00745 -0.00797 -0.20437 D4 2.93781 0.00002 -0.00044 -0.00439 -0.00483 2.93298 D5 0.10944 0.00001 0.00031 0.02095 0.02125 0.13070 D6 -3.03427 0.00003 0.00030 0.02069 0.02097 -3.01330 D7 0.15503 0.00000 0.00010 -0.00566 -0.00556 0.14947 D8 -2.98443 -0.00002 0.00011 -0.00540 -0.00528 -2.98971 D9 3.09384 -0.00001 -0.00028 -0.00136 -0.00163 3.09221 D10 -0.04840 -0.00001 -0.00023 -0.00230 -0.00253 -0.05093 D11 -0.04987 0.00002 -0.00029 -0.00162 -0.00191 -0.05179 D12 3.09107 0.00001 -0.00024 -0.00256 -0.00281 3.08825 D13 -0.25364 -0.00001 -0.00058 -0.02225 -0.02281 -0.27644 D14 0.12594 0.00000 0.00043 0.00809 0.00851 0.13446 D15 0.13872 0.00001 -0.00001 0.00698 0.00695 0.14568 D16 -0.28243 -0.00001 -0.00026 -0.00851 -0.00876 -0.29119 D17 3.14099 0.00000 0.00004 -0.00110 -0.00105 3.13994 D18 -0.00015 -0.00001 0.00005 -0.00118 -0.00113 -0.00127 D19 0.00004 0.00000 0.00000 -0.00016 -0.00017 -0.00013 D20 -3.14110 0.00000 0.00001 -0.00025 -0.00024 -3.14134 D21 -3.14067 0.00000 -0.00004 0.00118 0.00114 -3.13953 D22 0.00075 0.00001 -0.00004 0.00123 0.00119 0.00194 D23 0.00028 0.00000 0.00000 0.00025 0.00025 0.00054 D24 -3.14148 0.00000 0.00000 0.00030 0.00030 -3.14118 D25 -0.00022 0.00000 0.00000 -0.00003 -0.00002 -0.00024 D26 3.14101 0.00000 -0.00001 -0.00007 -0.00008 3.14093 D27 3.14089 0.00000 -0.00001 0.00006 0.00005 3.14095 D28 -0.00106 0.00001 -0.00002 0.00002 0.00000 -0.00107 D29 0.00008 0.00000 0.00000 0.00013 0.00013 0.00021 D30 -3.14149 0.00000 0.00000 0.00024 0.00023 -3.14126 D31 -3.14114 -0.00001 0.00001 0.00018 0.00019 -3.14095 D32 0.00047 -0.00001 0.00001 0.00028 0.00029 0.00076 D33 0.00022 0.00000 0.00000 -0.00005 -0.00005 0.00017 D34 -3.14125 0.00000 0.00000 -0.00002 -0.00002 -3.14127 D35 -3.14139 0.00000 0.00000 -0.00016 -0.00015 -3.14155 D36 0.00033 0.00000 0.00000 -0.00013 -0.00012 0.00020 D37 -0.00041 0.00000 0.00000 -0.00014 -0.00015 -0.00056 D38 3.14136 0.00000 0.00000 -0.00019 -0.00020 3.14116 D39 3.14106 0.00000 0.00000 -0.00017 -0.00018 3.14088 D40 -0.00036 0.00000 0.00000 -0.00022 -0.00023 -0.00058 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.047366 0.001800 NO RMS Displacement 0.008783 0.001200 NO Predicted change in Energy=-1.364349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:56:04 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.059997 0.010418 0.005675 2 47 0 0.010444 -0.171452 2.810885 3 47 0 2.476524 -0.007111 1.461974 4 47 0 2.396582 -0.535379 4.340728 5 47 0 -0.041692 -0.338064 5.643464 6 47 0 -2.428458 0.027927 4.282406 7 47 0 -2.406443 -0.160332 1.361211 8 7 0 0.102293 0.170969 -2.318765 9 6 0 -1.051945 0.122901 -3.036721 10 6 0 -1.067084 0.218295 -4.438378 11 6 0 0.153747 0.369003 -5.122642 12 6 0 1.348514 0.418806 -4.379785 13 6 0 1.282028 0.316179 -2.980267 14 1 0 0.173803 0.445764 -6.206332 15 1 0 -1.968391 0.006467 -2.466478 16 1 0 -2.011638 0.174572 -4.971398 17 1 0 2.311635 0.534359 -4.866874 18 1 0 2.176611 0.349052 -2.366067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811536 0.000000 3 Ag 2.821475 2.815692 0.000000 4 Ag 4.954817 2.857711 2.927914 0.000000 5 Ag 5.649464 2.837953 4.892423 2.771504 0.000000 6 Ag 4.948044 2.855410 5.658172 4.858160 2.771836 7 Ag 2.819567 2.818337 4.886409 5.664559 4.895030 8 N 2.330362 5.141887 4.467961 7.078950 7.979783 9 C 3.241179 5.950614 5.718851 8.170215 8.750926 10 C 4.589459 7.339264 6.886373 9.467720 10.149114 11 C 5.141693 7.953205 6.992419 9.767476 10.791069 12 C 4.589043 7.337886 5.964894 8.834945 10.147465 13 C 3.240787 5.949131 4.611382 7.454150 8.749229 14 H 6.228284 9.039793 8.019386 10.823303 11.877647 15 H 3.197798 5.638972 5.932132 8.104606 8.342783 16 H 5.393503 8.048135 7.846330 10.327252 10.808274 17 H 5.393155 8.046219 6.354109 9.269924 10.805854 18 H 3.196857 5.635960 3.856255 6.768435 8.339400 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927338 0.000000 8 N 7.071111 4.466065 0.000000 9 C 7.448048 4.610498 1.360160 0.000000 10 C 8.828457 5.964267 2.421248 1.404982 0.000000 11 C 9.759049 6.991074 2.811332 2.421843 1.407607 12 C 9.457899 6.884340 2.421217 2.766511 2.424614 13 C 8.160712 5.716670 1.360311 2.342642 2.766586 14 H 10.814804 8.018275 3.897924 3.413669 2.171912 15 H 6.764581 3.856282 2.082453 1.085637 2.178444 16 H 9.264347 6.353737 3.391929 2.160245 1.085451 17 H 10.316699 7.844227 3.392065 3.851289 3.420416 18 H 8.093947 5.929288 2.082486 3.305222 3.851380 11 12 13 14 15 11 C 0.000000 12 C 1.407759 0.000000 13 C 2.421895 1.404849 0.000000 14 H 1.086591 2.171854 3.413569 0.000000 15 H 3.419080 3.851315 3.305318 4.332262 0.000000 16 H 2.179351 3.420568 3.851349 2.524829 2.510927 17 H 2.179275 1.085454 2.160319 2.524347 4.935504 18 H 3.419222 2.178455 1.085634 4.332232 4.160348 16 17 18 16 H 0.000000 17 H 4.339477 0.000000 18 H 4.935547 2.511295 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 2.097618 -0.001181 -0.006194 2 47 0 -0.713918 0.000037 -0.007572 3 47 0 0.684916 -2.438133 0.155865 4 47 0 -2.222766 -2.420210 -0.187274 5 47 0 -3.551826 0.003984 0.007948 6 47 0 -2.211268 2.422426 0.200621 7 47 0 0.691756 2.437016 -0.175607 8 7 0 4.427953 -0.003069 0.004814 9 6 0 5.121411 1.159208 -0.130328 10 6 0 6.525834 1.198631 -0.126538 11 6 0 7.239229 -0.005621 0.022466 12 6 0 6.521732 -1.208704 0.162381 13 6 0 5.117578 -1.166795 0.148361 14 1 0 8.325797 -0.006768 0.029515 15 1 0 4.529213 2.062249 -0.241808 16 1 0 7.038645 2.148795 -0.237974 17 1 0 7.031705 -2.159650 0.280014 18 1 0 4.522212 -2.068626 0.252474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925746 0.0872246 0.0602508 Leave Link 202 at Wed Jul 16 13:56:15 2008, MaxMem= 1009254400 cpu: 0.4 (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 1826.5216398047 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 13:56:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18265. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 13:56:43 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:56:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7789 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= 10068.8229780591 Leave Link 401 at Wed Jul 16 13:57:14 2008, MaxMem= 1009254400 cpu: 37.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.77315143491 DIIS: error= 1.97D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.77315143491 IErMin= 1 ErrMin= 1.97D-01 ErrMax= 1.97D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+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 Recover alternate guess density for next cycle. RMSDP=3.13D-02 MaxDP=7.45D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47014730496 Delta-E= -6.696995870056 Rises=F Damp=F DIIS: error= 1.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47014730496 IErMin= 2 ErrMin= 1.52D-01 ErrMax= 1.52D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.272 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=2.10D-02 MaxDP=6.15D-01 DE=-6.70D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.54064216983 Delta-E= 6.929505135132 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47014730496 IErMin= 3 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 8.26D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.000D+00 0.850D+00 0.150D+00 Gap= -0.037 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.84D-01 DE= 6.93D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13195098277 Delta-E= -7.591308812938 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13195098277 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 5.23D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 8.26D+00 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.617D-01 0.309D+00 0.764D-01 0.553D+00 Coeff-En: 0.000D+00 0.264D+00 0.216D-01 0.715D+00 Coeff: 0.294D-01 0.285D+00 0.477D-01 0.638D+00 Gap= -0.155 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.70D-01 DE=-7.59D+00 OVMax= 9.05D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.78404085926 Delta-E= 0.347910123512 Rises=F Damp=F DIIS: error= 7.46D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13195098277 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 7.46D-02 EMaxC= 1.00D-01 BMatC= 2.79D+00 BMatP= 2.47D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.581D+00 0.419D+00 Gap= -0.009 Goal= None Shift= 0.000 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.17D-03 MaxDP=4.04D-01 DE= 3.48D-01 OVMax= 9.18D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44327921708 Delta-E= -0.659238357826 Rises=F Damp=F DIIS: error= 5.70D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44327921708 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 5.70D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.639D-02 0.230D-01-0.105D-01 0.351D+00 0.293D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.291D+00 0.487D+00 Coeff: 0.275D-02 0.989D-02-0.451D-02 0.277D+00 0.291D+00 0.423D+00 Gap= -0.081 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.38D-03 MaxDP=3.72D-01 DE=-6.59D-01 OVMax= 9.90D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81335086156 Delta-E= -0.370071644472 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81335086156 IErMin= 7 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.399D-03 0.209D-02-0.810D-02 0.454D-01-0.189D-01 0.233D+00 Coeff-Com: 0.747D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.134D+00 Coeff-En: 0.866D+00 Coeff: 0.334D-03 0.175D-02-0.677D-02 0.379D-01-0.158D-01 0.216D+00 Coeff: 0.766D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.60D-02 DE=-3.70D-01 OVMax= 8.04D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85799881079 Delta-E= -0.044647949231 Rises=F Damp=F DIIS: error= 3.98D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85799881079 IErMin= 8 ErrMin= 3.98D-03 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: 0.106D-02 0.430D-02-0.722D-02 0.251D-01-0.294D-01 0.108D+00 Coeff-Com: 0.377D+00 0.521D+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: 0.102D-02 0.413D-02-0.693D-02 0.241D-01-0.282D-01 0.104D+00 Coeff: 0.362D+00 0.540D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=1.68D-02 DE=-4.46D-02 OVMax= 2.84D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86346559966 Delta-E= -0.005466788878 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86346559966 IErMin= 9 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 6.55D-03 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: 0.223D-05 0.340D-03-0.129D-02 0.213D-01 0.290D-02 0.441D-02 Coeff-Com: -0.171D+00 0.213D+00 0.931D+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: 0.215D-05 0.327D-03-0.125D-02 0.205D-01 0.279D-02 0.424D-02 Coeff: -0.165D+00 0.205D+00 0.933D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=1.23D-02 DE=-5.47D-03 OVMax= 2.92D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86591427701 Delta-E= -0.002448677345 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86591427701 IErMin=10 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 6.55D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.660D-04-0.210D-03 0.447D-04 0.954D-02 0.463D-02-0.652D-02 Coeff-Com: -0.130D+00 0.715D-01 0.536D+00 0.515D+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: 0.654D-04-0.207D-03 0.442D-04 0.944D-02 0.459D-02-0.645D-02 Coeff: -0.129D+00 0.707D-01 0.530D+00 0.520D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=6.12D-03 DE=-2.45D-03 OVMax= 5.38D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86608537157 Delta-E= -0.000171094564 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86608537157 IErMin=11 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 5.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.423D-04-0.101D-03 0.317D-03-0.738D-03 0.663D-03-0.778D-03 Coeff-Com: -0.107D-01-0.760D-02 0.501D-01 0.207D+00 0.762D+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: -0.421D-04-0.101D-03 0.315D-03-0.735D-03 0.660D-03-0.774D-03 Coeff: -0.106D-01-0.757D-02 0.499D-01 0.206D+00 0.763D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=3.09D-03 DE=-1.71D-04 OVMax= 2.74D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86611670789 Delta-E= -0.000031336311 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86611670789 IErMin=12 ErrMin= 4.42D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 5.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.338D-04 0.257D-04 0.815D-04-0.159D-02-0.277D-03-0.188D-03 Coeff-Com: 0.138D-01-0.122D-01-0.464D-01-0.106D-01 0.251D+00 0.806D+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: 0.337D-04 0.256D-04 0.812D-04-0.158D-02-0.276D-03-0.187D-03 Coeff: 0.137D-01-0.121D-01-0.462D-01-0.105D-01 0.250D+00 0.807D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.65D-03 DE=-3.13D-05 OVMax= 2.68D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612986592 Delta-E= -0.000013158031 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612986592 IErMin=13 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.180D-05 0.699D-04-0.905D-04-0.504D-03-0.267D-03-0.353D-03 Coeff-Com: 0.868D-02-0.298D-02-0.347D-01-0.548D-01-0.129D+00 0.465D+00 Coeff-Com: 0.749D+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: 0.180D-05 0.697D-04-0.902D-04-0.503D-03-0.266D-03-0.352D-03 Coeff: 0.865D-02-0.297D-02-0.346D-01-0.547D-01-0.128D+00 0.463D+00 Coeff: 0.750D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.30D-03 DE=-1.32D-05 OVMax= 2.08D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86613662670 Delta-E= -0.000006760783 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613662670 IErMin=14 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 6.84D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.107D-04-0.419D-05-0.253D-04 0.181D-03-0.127D-04-0.235D-03 Coeff-Com: -0.135D-02 0.255D-02-0.211D-02-0.136D-01-0.139D+00-0.101D+00 Coeff-Com: 0.315D+00 0.940D+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: 0.000D+00 0.100D+01 Coeff: -0.107D-04-0.419D-05-0.253D-04 0.181D-03-0.127D-04-0.235D-03 Coeff: -0.135D-02 0.255D-02-0.211D-02-0.136D-01-0.139D+00-0.101D+00 Coeff: 0.315D+00 0.940D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.85D-04 DE=-6.76D-06 OVMax= 1.50D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86613920473 Delta-E= -0.000002578033 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613920473 IErMin=15 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-05-0.244D-05 0.177D-04 0.162D-03 0.507D-04-0.124D-03 Coeff-Com: -0.244D-02 0.872D-03 0.706D-02 0.686D-02-0.821D-02-0.167D+00 Coeff-Com: -0.802D-01 0.329D+00 0.914D+00 Coeff: 0.219D-05-0.244D-05 0.177D-04 0.162D-03 0.507D-04-0.124D-03 Coeff: -0.244D-02 0.872D-03 0.706D-02 0.686D-02-0.821D-02-0.167D+00 Coeff: -0.802D-01 0.329D+00 0.914D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=4.61D-04 DE=-2.58D-06 OVMax= 7.47D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613992213 Delta-E= -0.000000717398 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613992213 IErMin=16 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05 0.229D-05-0.189D-05 0.788D-05 0.505D-04-0.106D-03 Coeff-Com: -0.782D-03-0.116D-03 0.399D-02 0.692D-02 0.290D-01-0.157D-01 Coeff-Com: -0.111D+00-0.145D+00 0.252D+00 0.981D+00 Coeff: 0.315D-05 0.229D-05-0.189D-05 0.788D-05 0.505D-04-0.106D-03 Coeff: -0.782D-03-0.116D-03 0.399D-02 0.692D-02 0.290D-01-0.157D-01 Coeff: -0.111D+00-0.145D+00 0.252D+00 0.981D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=2.71D-04 DE=-7.17D-07 OVMax= 3.75D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86614004110 Delta-E= -0.000000118973 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614004110 IErMin=17 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05 0.130D-05-0.699D-05-0.381D-04 0.289D-04-0.664D-04 Coeff-Com: -0.447D-04-0.114D-03 0.164D-02 0.354D-02 0.223D-01 0.264D-01 Coeff-Com: -0.612D-01-0.184D+00-0.343D-01 0.721D+00 0.505D+00 Coeff: 0.164D-05 0.130D-05-0.699D-05-0.381D-04 0.289D-04-0.664D-04 Coeff: -0.447D-04-0.114D-03 0.164D-02 0.354D-02 0.223D-01 0.264D-01 Coeff: -0.612D-01-0.184D+00-0.343D-01 0.721D+00 0.505D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.02D-04 DE=-1.19D-07 OVMax= 1.52D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86614009103 Delta-E= -0.000000049924 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86614009103 IErMin=18 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 9.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-07-0.308D-06-0.618D-06-0.223D-04-0.126D-05-0.951D-05 Coeff-Com: 0.136D-03 0.137D-03 0.265D-03-0.336D-03 0.267D-02 0.135D-01 Coeff-Com: 0.102D-02-0.533D-01-0.729D-01 0.121D+00 0.222D+00 0.766D+00 Coeff: -0.452D-07-0.308D-06-0.618D-06-0.223D-04-0.126D-05-0.951D-05 Coeff: 0.136D-03 0.137D-03 0.265D-03-0.336D-03 0.267D-02 0.135D-01 Coeff: 0.102D-02-0.533D-01-0.729D-01 0.121D+00 0.222D+00 0.766D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=3.90D-05 DE=-4.99D-08 OVMax= 5.86D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86614009653 Delta-E= -0.000000005500 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86614009653 IErMin=19 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 8.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-06-0.358D-06 0.143D-05-0.558D-05-0.555D-05 0.242D-05 Coeff-Com: 0.691D-04 0.115D-03 0.126D-04-0.778D-03-0.229D-02 0.398D-02 Coeff-Com: 0.110D-01-0.189D-02-0.409D-01-0.445D-01 0.457D-01 0.451D+00 Coeff-Com: 0.578D+00 Coeff: -0.292D-06-0.358D-06 0.143D-05-0.558D-05-0.555D-05 0.242D-05 Coeff: 0.691D-04 0.115D-03 0.126D-04-0.778D-03-0.229D-02 0.398D-02 Coeff: 0.110D-01-0.189D-02-0.409D-01-0.445D-01 0.457D-01 0.451D+00 Coeff: 0.578D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=1.28D-05 DE=-5.50D-09 OVMax= 1.67D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86614009730 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614009730 IErMin=20 ErrMin= 9.15D-07 ErrMax= 9.15D-07 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-07-0.384D-07 0.240D-06 0.188D-05-0.416D-06-0.174D-05 Coeff-Com: -0.702D-05 0.112D-04 0.193D-05-0.578D-04-0.867D-03-0.118D-02 Coeff-Com: 0.242D-02 0.790D-02-0.250D-02-0.315D-01-0.180D-01 0.390D-01 Coeff-Com: 0.223D+00 0.781D+00 Coeff: -0.627D-07-0.384D-07 0.240D-06 0.188D-05-0.416D-06-0.174D-05 Coeff: -0.702D-05 0.112D-04 0.193D-05-0.578D-04-0.867D-03-0.118D-02 Coeff: 0.242D-02 0.790D-02-0.250D-02-0.315D-01-0.180D-01 0.390D-01 Coeff: 0.223D+00 0.781D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=3.49D-06 DE=-7.75D-10 OVMax= 8.52D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86614009738 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614009738 IErMin=20 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-07 0.666D-07 0.634D-06 0.602D-07-0.609D-06-0.423D-05 Coeff-Com: -0.880D-05-0.281D-04 0.167D-04-0.108D-03-0.847D-03-0.404D-04 Coeff-Com: 0.287D-02 0.411D-02-0.687D-02-0.112D-01-0.417D-01-0.838D-02 Coeff-Com: 0.299D+00 0.764D+00 Coeff: 0.204D-07 0.666D-07 0.634D-06 0.602D-07-0.609D-06-0.423D-05 Coeff: -0.880D-05-0.281D-04 0.167D-04-0.108D-03-0.847D-03-0.404D-04 Coeff: 0.287D-02 0.411D-02-0.687D-02-0.112D-01-0.417D-01-0.838D-02 Coeff: 0.299D+00 0.764D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.42D-06 DE=-8.23D-11 OVMax= 3.75D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86614009740 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614009740 IErMin=20 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-08 0.102D-06 0.474D-07 0.345D-06-0.232D-05-0.524D-05 Coeff-Com: -0.153D-05 0.221D-04 0.684D-04-0.713D-04-0.421D-03-0.189D-03 Coeff-Com: 0.169D-02 0.220D-02-0.155D-02-0.203D-01-0.298D-01 0.133D-01 Coeff-Com: 0.293D+00 0.742D+00 Coeff: -0.907D-08 0.102D-06 0.474D-07 0.345D-06-0.232D-05-0.524D-05 Coeff: -0.153D-05 0.221D-04 0.684D-04-0.713D-04-0.421D-03-0.189D-03 Coeff: 0.169D-02 0.220D-02-0.155D-02-0.203D-01-0.298D-01 0.133D-01 Coeff: 0.293D+00 0.742D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.38D-07 DE=-1.50D-11 OVMax= 8.04D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86614009741 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614009741 IErMin=20 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-06 0.275D-07 0.133D-06-0.202D-08-0.246D-05-0.206D-05 Coeff-Com: 0.984D-05 0.557D-04 0.508D-04-0.217D-03-0.362D-03 0.405D-03 Coeff-Com: 0.166D-02 0.385D-03-0.468D-02-0.127D-01-0.316D-01 0.575D-01 Coeff-Com: 0.349D+00 0.641D+00 Coeff: -0.124D-06 0.275D-07 0.133D-06-0.202D-08-0.246D-05-0.206D-05 Coeff: 0.984D-05 0.557D-04 0.508D-04-0.217D-03-0.362D-03 0.405D-03 Coeff: 0.166D-02 0.385D-03-0.468D-02-0.127D-01-0.316D-01 0.575D-01 Coeff: 0.349D+00 0.641D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=1.00D-07 DE=-1.18D-11 OVMax= 2.60D-07 SCF Done: E(UB+HF-LYP) = -1268.86614010 A.U. after 23 cycles Convg = 0.3463D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693152077D+02 PE=-6.422675875089D+03 EE= 2.702718779979D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:02:54 2008, MaxMem= 1009254400 cpu: 1310.3 (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= 4347 LenP2D= 18265. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:03:16 2008, MaxMem= 1009254400 cpu: 43.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:03:27 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 14:04:40 2008, MaxMem= 1009254400 cpu: 248.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.27831240D+00-2.35865902D-03 1.27216587D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000075830 0.000019430 0.000012695 2 47 -0.000025441 0.000033472 0.000051674 3 47 0.000026743 -0.000001618 -0.000052205 4 47 0.000023190 -0.000017756 -0.000030607 5 47 -0.000021090 0.000000505 0.000022388 6 47 -0.000046108 -0.000006179 0.000026377 7 47 -0.000037792 -0.000013945 0.000016314 8 7 0.000070659 -0.000028700 -0.000056586 9 6 -0.000041861 0.000031210 -0.000029269 10 6 -0.000045750 -0.000051661 0.000060244 11 6 0.000071330 0.000020946 -0.000012837 12 6 -0.000019296 0.000004191 -0.000053814 13 6 -0.000036126 0.000006924 0.000059300 14 1 -0.000013731 -0.000008854 -0.000000350 15 1 0.000006267 -0.000009153 0.000005439 16 1 0.000008093 0.000023225 -0.000021142 17 1 0.000004783 -0.000008861 0.000004488 18 1 0.000000298 0.000006823 -0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075830 RMS 0.000032812 Leave Link 716 at Wed Jul 16 14:04:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057083 RMS 0.000016530 Search for a local minimum. Step number 30 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 Trust test= 1.29D+00 RLast= 5.07D-02 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00032 0.00093 0.00154 0.00404 0.00860 Eigenvalues --- 0.01322 0.01876 0.01964 0.02001 0.02027 Eigenvalues --- 0.02215 0.02225 0.02419 0.02616 0.03292 Eigenvalues --- 0.04219 0.05904 0.06471 0.07214 0.07955 Eigenvalues --- 0.08569 0.09086 0.09530 0.10300 0.10700 Eigenvalues --- 0.11806 0.12781 0.15987 0.16002 0.16018 Eigenvalues --- 0.16086 0.16160 0.21634 0.22025 0.23200 Eigenvalues --- 0.23442 0.24818 0.30980 0.35013 0.35176 Eigenvalues --- 0.35348 0.35737 0.36358 0.42672 0.43558 Eigenvalues --- 0.46580 0.49902 0.523391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.55848802D-07. Quartic linear search produced a step of 0.11770. Iteration 1 RMS(Cart)= 0.00203404 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31303 0.00002 -0.00003 0.00022 0.00019 5.31322 R2 5.33181 -0.00003 0.00005 -0.00027 -0.00022 5.33160 R3 5.32821 0.00006 -0.00026 0.00096 0.00070 5.32891 R4 4.40375 0.00005 -0.00014 0.00038 0.00024 4.40398 R5 5.32089 0.00006 -0.00011 0.00050 0.00038 5.32127 R6 5.40029 -0.00001 -0.00023 -0.00015 -0.00039 5.39991 R7 5.36295 0.00000 -0.00045 -0.00023 -0.00068 5.36227 R8 5.39594 0.00003 -0.00013 0.00043 0.00030 5.39624 R9 5.32588 -0.00001 -0.00018 -0.00001 -0.00020 5.32569 R10 5.53296 0.00000 0.00011 -0.00007 0.00006 5.53301 R11 5.23738 0.00004 -0.00015 0.00046 0.00032 5.23770 R12 5.23801 0.00001 0.00012 -0.00002 0.00010 5.23811 R13 5.53187 0.00002 0.00007 0.00006 0.00014 5.53200 R14 2.57033 0.00003 -0.00001 0.00007 0.00005 2.57038 R15 2.57062 -0.00004 0.00002 -0.00006 -0.00005 2.57057 R16 2.65503 -0.00001 0.00000 -0.00007 -0.00007 2.65496 R17 2.05156 0.00000 0.00000 0.00000 0.00001 2.05156 R18 2.65999 0.00005 0.00000 0.00014 0.00013 2.66012 R19 2.05121 0.00000 0.00000 -0.00002 -0.00002 2.05119 R20 2.66028 -0.00002 0.00001 -0.00007 -0.00006 2.66022 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65478 0.00004 -0.00002 0.00008 0.00006 2.65484 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09519 0.00000 -0.00003 -0.00002 -0.00005 2.09514 A2 2.09407 -0.00001 0.00021 0.00012 0.00034 2.09441 A3 2.09392 0.00001 -0.00018 -0.00010 -0.00029 2.09363 A4 2.12663 -0.00002 -0.00010 -0.00032 -0.00043 2.12620 A5 2.12319 0.00001 -0.00002 0.00022 0.00021 2.12339 A6 2.09172 0.00001 -0.00003 0.00008 0.00005 2.09176 A7 3.00651 0.00002 -0.00096 0.00000 -0.00096 3.00555 A8 2.09952 -0.00001 0.00000 0.00005 0.00005 2.09956 A9 2.03330 0.00001 0.00012 0.00011 0.00024 2.03354 A10 3.01432 -0.00002 -0.00064 -0.00047 -0.00111 3.01320 A11 2.09194 0.00000 0.00003 -0.00013 -0.00009 2.09185 A12 2.07741 -0.00001 -0.00023 -0.00018 -0.00042 2.07699 A13 2.06386 0.00001 -0.00020 0.00004 -0.00016 2.06370 A14 2.13665 0.00000 0.00003 0.00007 0.00009 2.13675 A15 2.06580 -0.00001 -0.00023 -0.00021 -0.00044 2.06536 A16 2.07423 0.00001 -0.00001 0.00010 0.00009 2.07432 A17 2.10443 -0.00001 -0.00004 -0.00010 -0.00014 2.10429 A18 2.10383 0.00000 0.00005 0.00008 0.00013 2.10395 A19 2.07492 0.00001 -0.00001 0.00002 0.00001 2.07494 A20 2.13334 -0.00001 0.00001 -0.00001 0.00000 2.13334 A21 2.02961 0.00000 0.00000 -0.00005 -0.00005 2.02956 A22 2.12023 0.00001 -0.00001 0.00006 0.00005 2.12028 A23 2.07475 0.00000 -0.00001 -0.00001 -0.00002 2.07473 A24 2.09040 0.00003 -0.00001 0.00021 0.00021 2.09061 A25 2.11803 -0.00003 0.00001 -0.00020 -0.00019 2.11784 A26 2.07528 0.00000 0.00000 0.00001 0.00001 2.07529 A27 2.10411 -0.00002 0.00001 -0.00011 -0.00010 2.10402 A28 2.10379 0.00001 -0.00001 0.00009 0.00008 2.10387 A29 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 A30 2.11767 0.00001 -0.00001 0.00004 0.00003 2.11770 A31 2.09071 0.00000 0.00001 -0.00002 -0.00001 2.09070 A32 2.13327 0.00000 0.00000 0.00001 0.00001 2.13328 A33 2.02946 0.00000 -0.00001 0.00001 0.00000 2.02946 A34 2.12045 0.00000 0.00001 -0.00001 -0.00001 2.12045 A35 3.14233 -0.00001 -0.00002 -0.00008 -0.00010 3.14223 A36 3.14758 -0.00002 -0.00049 -0.00091 -0.00140 3.14618 A37 3.14151 0.00000 0.00011 0.00013 0.00022 3.14173 A38 3.15027 0.00000 -0.00156 -0.00163 -0.00319 3.14707 D1 2.95187 -0.00002 -0.00193 -0.00008 -0.00201 2.94986 D2 -0.19396 -0.00002 -0.00156 0.00070 -0.00086 -0.19482 D3 -0.20437 0.00002 -0.00094 0.00149 0.00055 -0.20382 D4 2.93298 0.00002 -0.00057 0.00227 0.00170 2.93468 D5 0.13070 0.00000 0.00250 0.00159 0.00409 0.13478 D6 -3.01330 0.00001 0.00247 0.00196 0.00442 -3.00888 D7 0.14947 0.00001 -0.00065 -0.00103 -0.00169 0.14778 D8 -2.98971 -0.00001 -0.00062 -0.00140 -0.00202 -2.99174 D9 3.09221 -0.00001 -0.00019 0.00105 0.00086 3.09307 D10 -0.05093 -0.00001 -0.00030 0.00134 0.00104 -0.04989 D11 -0.05179 0.00001 -0.00023 0.00142 0.00120 -0.05059 D12 3.08825 0.00001 -0.00033 0.00171 0.00138 3.08963 D13 -0.27644 0.00000 -0.00268 -0.00110 -0.00378 -0.28023 D14 0.13446 0.00000 0.00100 0.00006 0.00106 0.13552 D15 0.14568 0.00000 0.00082 0.00048 0.00130 0.14698 D16 -0.29119 0.00000 -0.00103 0.00001 -0.00102 -0.29221 D17 3.13994 0.00001 -0.00012 0.00058 0.00045 3.14039 D18 -0.00127 0.00000 -0.00013 0.00011 -0.00002 -0.00129 D19 -0.00013 0.00001 -0.00002 0.00029 0.00027 0.00014 D20 -3.14134 0.00000 -0.00003 -0.00017 -0.00020 -3.14154 D21 -3.13953 -0.00001 0.00013 -0.00061 -0.00048 -3.14001 D22 0.00194 0.00000 0.00014 -0.00057 -0.00043 0.00151 D23 0.00054 -0.00001 0.00003 -0.00033 -0.00030 0.00024 D24 -3.14118 0.00000 0.00004 -0.00028 -0.00025 -3.14143 D25 -0.00024 0.00000 0.00000 -0.00014 -0.00014 -0.00038 D26 3.14093 0.00001 -0.00001 0.00034 0.00033 3.14126 D27 3.14095 0.00000 0.00001 0.00035 0.00035 3.14130 D28 -0.00107 0.00001 0.00000 0.00083 0.00083 -0.00024 D29 0.00021 0.00000 0.00002 0.00002 0.00003 0.00024 D30 -3.14126 0.00000 0.00003 -0.00011 -0.00008 -3.14134 D31 -3.14095 -0.00001 0.00002 -0.00047 -0.00045 -3.14140 D32 0.00076 -0.00001 0.00003 -0.00059 -0.00056 0.00020 D33 0.00017 0.00000 -0.00001 -0.00005 -0.00006 0.00011 D34 -3.14127 0.00000 0.00000 -0.00017 -0.00017 -3.14144 D35 -3.14155 0.00000 -0.00002 0.00007 0.00005 -3.14149 D36 0.00020 0.00000 -0.00001 -0.00004 -0.00006 0.00015 D37 -0.00056 0.00000 -0.00002 0.00021 0.00019 -0.00036 D38 3.14116 0.00000 -0.00002 0.00016 0.00014 3.14131 D39 3.14088 0.00001 -0.00002 0.00033 0.00031 3.14119 D40 -0.00058 0.00000 -0.00003 0.00028 0.00025 -0.00033 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011392 0.001800 NO RMS Displacement 0.002034 0.001200 NO Predicted change in Energy=-2.150130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:05:02 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 0.060635 0.013664 0.005997 2 47 0 0.010300 -0.170350 2.811153 3 47 0 2.476659 -0.001083 1.462942 4 47 0 2.396176 -0.538392 4.340037 5 47 0 -0.042330 -0.343070 5.642995 6 47 0 -2.428978 0.026763 4.282660 7 47 0 -2.406303 -0.158578 1.361212 8 7 0 0.102702 0.172433 -2.318696 9 6 0 -1.051745 0.123967 -3.036340 10 6 0 -1.067177 0.217733 -4.438066 11 6 0 0.153608 0.367365 -5.122791 12 6 0 1.348530 0.417706 -4.380274 13 6 0 1.282299 0.316748 -2.980591 14 1 0 0.173360 0.442781 -6.206581 15 1 0 -1.968038 0.008085 -2.465731 16 1 0 -2.011781 0.174079 -4.970982 17 1 0 2.311600 0.532305 -4.867692 18 1 0 2.177009 0.350221 -2.366612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811635 0.000000 3 Ag 2.821361 2.815893 0.000000 4 Ag 4.954131 2.857507 2.927943 0.000000 5 Ag 5.649213 2.837593 4.892352 2.771672 0.000000 6 Ag 4.948554 2.855567 5.658344 4.858478 2.771890 7 Ag 2.819939 2.818233 4.886560 5.664050 4.894494 8 N 2.330488 5.142119 4.468396 7.078419 7.979681 9 C 3.241199 5.950439 5.719161 8.169321 8.750308 10 C 4.589477 7.339123 6.886838 9.466869 10.148527 11 C 5.141811 7.953436 6.993153 9.767017 10.790981 12 C 4.589259 7.338480 5.965839 8.834903 10.147867 13 C 3.240992 5.949752 4.612212 7.454098 8.749642 14 H 6.228401 9.040024 8.020211 10.822881 11.877564 15 H 3.197653 5.638365 5.932106 8.103300 8.341648 16 H 5.393604 8.047923 7.846792 10.326315 10.807530 17 H 5.393392 8.047009 6.355208 9.270157 10.806563 18 H 3.197121 5.636920 3.857290 6.768811 8.340259 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927409 0.000000 8 N 7.071670 4.466139 0.000000 9 C 7.448085 4.610110 1.360187 0.000000 10 C 8.828478 5.963764 2.421238 1.404943 0.000000 11 C 9.759522 6.990855 2.811323 2.421858 1.407677 12 C 9.458797 6.884441 2.421229 2.766543 2.424658 13 C 8.161647 5.716902 1.360287 2.342655 2.766599 14 H 10.815240 8.017966 3.897914 3.413642 2.171917 15 H 6.764140 3.855560 2.082449 1.085641 2.178442 16 H 9.264214 6.353187 3.392000 2.160329 1.085441 17 H 10.317829 7.844435 3.392067 3.851322 3.420478 18 H 8.095218 5.929780 2.082463 3.305235 3.851391 11 12 13 14 15 11 C 0.000000 12 C 1.407729 0.000000 13 C 2.421884 1.404881 0.000000 14 H 1.086590 2.171877 3.413596 0.000000 15 H 3.419128 3.851349 3.305305 4.332263 0.000000 16 H 2.179292 3.420523 3.851360 2.524627 2.511126 17 H 2.179268 1.085455 2.160341 2.524423 4.935537 18 H 3.419205 2.178478 1.085632 4.332267 4.160324 16 17 18 16 H 0.000000 17 H 4.339426 0.000000 18 H 4.935557 2.511308 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 2.097570 -0.001469 -0.004581 2 47 0 -0.714064 0.000004 -0.006386 3 47 0 0.684888 -2.438090 0.160593 4 47 0 -2.221950 -2.420318 -0.189885 5 47 0 -3.551633 0.003775 0.004737 6 47 0 -2.211814 2.422398 0.201018 7 47 0 0.691427 2.436991 -0.174089 8 7 0 4.428045 -0.002816 0.003182 9 6 0 5.120891 1.159794 -0.132506 10 6 0 6.525268 1.199676 -0.131216 11 6 0 7.239338 -0.004481 0.015965 12 6 0 6.522499 -1.207841 0.156567 13 6 0 5.118277 -1.166352 0.145111 14 1 0 8.325917 -0.005198 0.020982 15 1 0 4.528153 2.062626 -0.242832 16 1 0 7.037758 2.149999 -0.242677 17 1 0 7.032962 -2.158712 0.272692 18 1 0 4.523381 -2.068405 0.249975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925588 0.0872252 0.0602524 Leave Link 202 at Wed Jul 16 14:05:13 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 1826.5048534129 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 14:05:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18265. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:05:40 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:05:51 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= 0.7574 Leave Link 401 at Wed Jul 16 14:06:03 2008, MaxMem= 1009254400 cpu: 2.1 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86613422106 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613422106 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 8.54D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=6.07D-04 OVMax= 7.27D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614034779 Delta-E= -0.000006126735 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614034779 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-01 0.109D+01 Coeff: -0.851D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=8.15D-05 DE=-6.13D-06 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614044048 Delta-E= -0.000000092689 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614044048 IErMin= 3 ErrMin= 7.19D-06 ErrMax= 7.19D-06 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-01 0.369D+00 0.665D+00 Coeff: -0.341D-01 0.369D+00 0.665D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=3.15D-05 DE=-9.27D-08 OVMax= 9.21D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614044880 Delta-E= -0.000000008321 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614044880 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.619D-01 0.375D+00 0.570D+00 Coeff: -0.734D-02 0.619D-01 0.375D+00 0.570D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=1.19D-05 DE=-8.32D-09 OVMax= 3.04D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614045189 Delta-E= -0.000000003090 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614045189 IErMin= 5 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03-0.432D-02 0.117D+00 0.258D+00 0.630D+00 Coeff: -0.449D-03-0.432D-02 0.117D+00 0.258D+00 0.630D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=5.98D-06 DE=-3.09D-09 OVMax= 2.27D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614045210 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614045210 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 5.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-03-0.131D-01 0.103D-01 0.618D-01 0.378D+00 0.562D+00 Coeff: 0.906D-03-0.131D-01 0.103D-01 0.618D-01 0.378D+00 0.562D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=2.32D-06 DE=-2.09D-10 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86614045219 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614045219 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.787D-02-0.917D-02 0.501D-02 0.165D+00 0.351D+00 Coeff-Com: 0.495D+00 Coeff: 0.642D-03-0.787D-02-0.917D-02 0.501D-02 0.165D+00 0.351D+00 Coeff: 0.495D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=8.79D-07 DE=-8.59D-11 OVMax= 6.22D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614045219 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614045219 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.129D-02-0.701D-02-0.118D-01 0.765D-02 0.701D-01 Coeff-Com: 0.266D+00 0.676D+00 Coeff: 0.143D-03-0.129D-02-0.701D-02-0.118D-01 0.765D-02 0.701D-01 Coeff: 0.266D+00 0.676D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=9.37D-07 DE=-3.64D-12 OVMax= 6.69D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.86614045220 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86614045220 IErMin= 9 ErrMin= 8.27D-08 ErrMax= 8.27D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.185D-02-0.134D-02-0.996D-02-0.478D-01-0.768D-01 Coeff-Com: -0.123D-01 0.443D+00 0.704D+00 Coeff: -0.124D-03 0.185D-02-0.134D-02-0.996D-02-0.478D-01-0.768D-01 Coeff: -0.123D-01 0.443D+00 0.704D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=7.51D-07 DE=-1.27D-11 OVMax= 5.86D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.86614045221 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614045221 IErMin=10 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.140D-02 0.106D-02-0.270D-02-0.273D-01-0.662D-01 Coeff-Com: -0.921D-01 0.558D-01 0.401D+00 0.730D+00 Coeff: -0.108D-03 0.140D-02 0.106D-02-0.270D-02-0.273D-01-0.662D-01 Coeff: -0.921D-01 0.558D-01 0.401D+00 0.730D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=4.47D-07 DE=-1.82D-12 OVMax= 3.87D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86614045221 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86614045221 IErMin=11 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.693D-04 0.558D-03 0.102D-02 0.296D-02-0.467D-02 Coeff-Com: -0.299D-01-0.793D-01-0.154D-01 0.274D+00 0.851D+00 Coeff: -0.103D-04 0.693D-04 0.558D-03 0.102D-02 0.296D-02-0.467D-02 Coeff: -0.299D-01-0.793D-01-0.154D-01 0.274D+00 0.851D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=3.81D-07 DE=-4.09D-12 OVMax= 2.36D-06 SCF Done: E(UB+HF-LYP) = -1268.86614045 A.U. after 11 cycles Convg = 0.8470D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692351229D+02 PE=-6.422642576072D+03 EE= 2.702702347084D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:09:10 2008, MaxMem= 1009254400 cpu: 703.8 (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= 4347 LenP2D= 18265. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:09:32 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:09:43 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 14:10:56 2008, MaxMem= 1009254400 cpu: 249.3 (Enter /share/apps//g03/l716.exe) Dipole = 3.27803031D+00-2.10872374D-03 9.34492121D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000058856 0.000012062 0.000016538 2 47 -0.000024756 0.000034022 0.000029194 3 47 0.000022596 -0.000003081 -0.000048579 4 47 0.000017597 -0.000017412 -0.000024240 5 47 -0.000015165 0.000002543 0.000032938 6 47 -0.000040074 -0.000008075 0.000022030 7 47 -0.000023078 -0.000012148 0.000010705 8 7 0.000052475 0.000000476 -0.000051144 9 6 -0.000038447 -0.000019631 -0.000008018 10 6 0.000009837 0.000007567 0.000011903 11 6 0.000020119 0.000001656 0.000004039 12 6 -0.000008909 -0.000002486 -0.000033893 13 6 -0.000030313 -0.000000160 0.000043242 14 1 -0.000006359 -0.000002960 -0.000000494 15 1 0.000004961 0.000006962 0.000002788 16 1 -0.000005356 -0.000001014 -0.000008132 17 1 0.000002617 -0.000000299 0.000004597 18 1 0.000003402 0.000001977 -0.000003475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058856 RMS 0.000022435 Leave Link 716 at Wed Jul 16 14:11:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048213 RMS 0.000012478 Search for a local minimum. Step number 31 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 Trust test= 1.65D+00 RLast= 9.71D-03 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00033 0.00078 0.00158 0.00408 0.00806 Eigenvalues --- 0.01049 0.01831 0.01942 0.01995 0.02034 Eigenvalues --- 0.02220 0.02297 0.02449 0.02611 0.03409 Eigenvalues --- 0.04180 0.05503 0.06291 0.07056 0.07560 Eigenvalues --- 0.08155 0.08574 0.09233 0.09604 0.10597 Eigenvalues --- 0.11713 0.12733 0.15962 0.15996 0.16005 Eigenvalues --- 0.16023 0.16427 0.21637 0.22013 0.23148 Eigenvalues --- 0.23427 0.24821 0.31039 0.35014 0.35178 Eigenvalues --- 0.35348 0.35810 0.36354 0.42649 0.43488 Eigenvalues --- 0.46590 0.49381 0.524541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.40287625D-07. Quartic linear search produced a step of 0.44375. Iteration 1 RMS(Cart)= 0.00157703 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31322 0.00002 0.00008 0.00077 0.00085 5.31407 R2 5.33160 -0.00003 -0.00010 -0.00060 -0.00069 5.33091 R3 5.32891 0.00004 0.00031 0.00025 0.00057 5.32948 R4 4.40398 0.00004 0.00011 0.00025 0.00036 4.40434 R5 5.32127 0.00005 0.00017 0.00127 0.00144 5.32270 R6 5.39991 -0.00001 -0.00017 -0.00026 -0.00044 5.39947 R7 5.36227 0.00001 -0.00030 0.00018 -0.00013 5.36215 R8 5.39624 0.00003 0.00013 0.00081 0.00094 5.39718 R9 5.32569 -0.00001 -0.00009 -0.00023 -0.00032 5.32537 R10 5.53301 0.00000 0.00002 -0.00058 -0.00055 5.53246 R11 5.23770 0.00003 0.00014 0.00010 0.00024 5.23794 R12 5.23811 0.00001 0.00005 -0.00004 0.00001 5.23812 R13 5.53200 0.00002 0.00006 0.00043 0.00049 5.53249 R14 2.57038 0.00002 0.00002 0.00005 0.00007 2.57045 R15 2.57057 -0.00003 -0.00002 -0.00005 -0.00007 2.57050 R16 2.65496 0.00000 -0.00003 -0.00004 -0.00008 2.65488 R17 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R18 2.66012 0.00001 0.00006 0.00007 0.00013 2.66025 R19 2.05119 0.00001 -0.00001 -0.00001 -0.00002 2.05117 R20 2.66022 -0.00001 -0.00003 -0.00004 -0.00007 2.66016 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65484 0.00002 0.00003 0.00005 0.00008 2.65492 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09514 0.00000 -0.00002 0.00010 0.00007 2.09521 A2 2.09441 -0.00001 0.00015 -0.00027 -0.00012 2.09429 A3 2.09363 0.00001 -0.00013 0.00018 0.00005 2.09369 A4 2.12620 -0.00002 -0.00019 -0.00012 -0.00031 2.12589 A5 2.12339 0.00001 0.00009 0.00020 0.00029 2.12368 A6 2.09176 0.00001 0.00002 0.00023 0.00025 2.09201 A7 3.00555 0.00002 -0.00043 0.00317 0.00274 3.00829 A8 2.09956 -0.00001 0.00002 -0.00036 -0.00034 2.09923 A9 2.03354 0.00001 0.00011 -0.00008 0.00003 2.03357 A10 3.01320 -0.00002 -0.00049 0.00128 0.00079 3.01399 A11 2.09185 0.00000 -0.00004 0.00014 0.00010 2.09195 A12 2.07699 -0.00001 -0.00019 0.00041 0.00022 2.07721 A13 2.06370 0.00001 -0.00007 0.00082 0.00075 2.06444 A14 2.13675 0.00000 0.00004 0.00007 0.00011 2.13686 A15 2.06536 -0.00001 -0.00020 0.00000 -0.00020 2.06516 A16 2.07432 0.00001 0.00004 0.00047 0.00051 2.07483 A17 2.10429 0.00000 -0.00006 0.00000 -0.00006 2.10423 A18 2.10395 0.00000 0.00006 -0.00002 0.00004 2.10399 A19 2.07494 0.00001 0.00001 0.00002 0.00002 2.07496 A20 2.13334 -0.00001 0.00000 -0.00002 -0.00002 2.13333 A21 2.02956 0.00000 -0.00002 -0.00002 -0.00004 2.02952 A22 2.12028 0.00001 0.00002 0.00003 0.00006 2.12034 A23 2.07473 0.00000 -0.00001 0.00000 0.00000 2.07473 A24 2.09061 0.00000 0.00009 0.00009 0.00018 2.09079 A25 2.11784 -0.00001 -0.00008 -0.00010 -0.00018 2.11766 A26 2.07529 0.00000 0.00001 0.00001 0.00001 2.07531 A27 2.10402 -0.00001 -0.00004 -0.00006 -0.00010 2.10391 A28 2.10387 0.00001 0.00004 0.00006 0.00009 2.10397 A29 2.07478 0.00000 -0.00001 -0.00001 -0.00002 2.07476 A30 2.11770 0.00001 0.00001 0.00004 0.00005 2.11775 A31 2.09070 0.00000 -0.00001 -0.00002 -0.00003 2.09067 A32 2.13328 0.00000 0.00000 0.00001 0.00001 2.13329 A33 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 A34 2.12045 -0.00001 0.00000 -0.00002 -0.00002 2.12042 A35 3.14223 -0.00001 -0.00004 -0.00012 -0.00017 3.14207 A36 3.14618 -0.00002 -0.00062 0.00035 -0.00027 3.14591 A37 3.14173 0.00000 0.00010 0.00010 0.00020 3.14193 A38 3.14707 0.00000 -0.00142 0.00185 0.00043 3.14751 D1 2.94986 -0.00002 -0.00089 0.00363 0.00274 2.95260 D2 -0.19482 -0.00002 -0.00038 0.00263 0.00224 -0.19258 D3 -0.20382 0.00001 0.00024 0.00297 0.00321 -0.20061 D4 2.93468 0.00002 0.00075 0.00196 0.00271 2.93739 D5 0.13478 -0.00001 0.00181 -0.00603 -0.00421 0.13057 D6 -3.00888 0.00001 0.00196 -0.00469 -0.00273 -3.01161 D7 0.14778 0.00001 -0.00075 0.00114 0.00039 0.14817 D8 -2.99174 -0.00001 -0.00090 -0.00020 -0.00109 -2.99283 D9 3.09307 -0.00001 0.00038 -0.00028 0.00010 3.09317 D10 -0.04989 -0.00001 0.00046 -0.00071 -0.00024 -0.05013 D11 -0.05059 0.00001 0.00053 0.00105 0.00158 -0.04901 D12 3.08963 0.00001 0.00061 0.00063 0.00124 3.09087 D13 -0.28023 0.00000 -0.00168 0.00693 0.00525 -0.27498 D14 0.13552 0.00001 0.00047 -0.00289 -0.00241 0.13310 D15 0.14698 -0.00001 0.00058 -0.00202 -0.00144 0.14553 D16 -0.29221 0.00000 -0.00045 0.00299 0.00254 -0.28967 D17 3.14039 0.00000 0.00020 -0.00034 -0.00014 3.14025 D18 -0.00129 0.00000 -0.00001 -0.00042 -0.00043 -0.00172 D19 0.00014 0.00000 0.00012 0.00007 0.00020 0.00034 D20 -3.14154 0.00000 -0.00009 -0.00001 -0.00010 3.14155 D21 -3.14001 0.00000 -0.00021 0.00032 0.00010 -3.13991 D22 0.00151 0.00000 -0.00019 0.00030 0.00011 0.00162 D23 0.00024 0.00000 -0.00013 -0.00010 -0.00023 0.00000 D24 -3.14143 0.00000 -0.00011 -0.00011 -0.00022 3.14153 D25 -0.00038 0.00000 -0.00006 -0.00002 -0.00008 -0.00047 D26 3.14126 0.00000 0.00015 0.00013 0.00028 3.14153 D27 3.14130 0.00000 0.00016 0.00007 0.00022 3.14152 D28 -0.00024 0.00000 0.00037 0.00021 0.00058 0.00034 D29 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00025 D30 -3.14134 0.00000 -0.00004 -0.00002 -0.00006 -3.14140 D31 -3.14140 0.00000 -0.00020 -0.00016 -0.00036 3.14143 D32 0.00020 0.00000 -0.00025 -0.00018 -0.00042 -0.00022 D33 0.00011 0.00000 -0.00003 -0.00001 -0.00004 0.00007 D34 -3.14144 0.00000 -0.00008 0.00000 -0.00008 -3.14152 D35 -3.14149 0.00000 0.00002 0.00000 0.00003 -3.14147 D36 0.00015 0.00000 -0.00003 0.00001 -0.00002 0.00013 D37 -0.00036 0.00000 0.00009 0.00007 0.00016 -0.00021 D38 3.14131 0.00000 0.00006 0.00008 0.00015 3.14145 D39 3.14119 0.00000 0.00014 0.00006 0.00020 3.14138 D40 -0.00033 0.00000 0.00011 0.00008 0.00019 -0.00014 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009448 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-9.538029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:11:18 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 0.060875 0.013647 0.006025 2 47 0 0.010084 -0.169613 2.811672 3 47 0 2.476868 -0.003217 1.462292 4 47 0 2.396429 -0.533393 4.340415 5 47 0 -0.042519 -0.342302 5.643449 6 47 0 -2.430061 0.022627 4.283350 7 47 0 -2.406180 -0.159949 1.361478 8 7 0 0.102902 0.172319 -2.318865 9 6 0 -1.051732 0.124981 -3.036356 10 6 0 -1.067268 0.218879 -4.438031 11 6 0 0.153613 0.367548 -5.122931 12 6 0 1.348651 0.416812 -4.380596 13 6 0 1.282494 0.315825 -2.980870 14 1 0 0.173182 0.442977 -6.206723 15 1 0 -1.967998 0.009617 -2.465597 16 1 0 -2.011901 0.176425 -4.970974 17 1 0 2.311782 0.530566 -4.868096 18 1 0 2.177307 0.348625 -2.367005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812085 0.000000 3 Ag 2.820995 2.816653 0.000000 4 Ag 4.953887 2.857277 2.927652 0.000000 5 Ag 5.649596 2.837525 4.893298 2.771801 0.000000 6 Ag 4.949783 2.856064 5.660122 4.858747 2.771895 7 Ag 2.820239 2.818065 4.886602 5.663796 4.894428 8 N 2.330678 5.142757 4.468073 7.078440 7.980253 9 C 3.241353 5.950939 5.718853 8.169456 8.750764 10 C 4.589604 7.339606 6.886512 9.467008 10.148955 11 C 5.141988 7.954061 6.992864 9.767131 10.791539 12 C 4.589483 7.339236 5.965621 8.834974 10.148551 13 C 3.241174 5.950481 4.611942 7.454076 8.750296 14 H 6.228578 9.040648 8.019966 10.823042 11.878122 15 H 3.197696 5.638662 5.931720 8.103387 8.341939 16 H 5.393832 8.048463 7.846543 10.326625 10.808031 17 H 5.393593 8.047789 6.354998 9.270159 10.807276 18 H 3.197306 5.637741 3.857077 6.768711 8.341006 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927668 0.000000 8 N 7.073016 4.466634 0.000000 9 C 7.449051 4.610494 1.360225 0.000000 10 C 8.829395 5.964101 2.421225 1.404903 0.000000 11 C 9.760762 6.991306 2.811312 2.421878 1.407744 12 C 9.460339 6.884971 2.421240 2.766584 2.424694 13 C 8.163206 5.717400 1.360251 2.342672 2.766604 14 H 10.816432 8.018372 3.897901 3.413615 2.171913 15 H 6.764759 3.855809 2.082457 1.085641 2.178440 16 H 9.265043 6.353625 3.392063 2.160399 1.085432 17 H 10.319498 7.844971 3.392060 3.851363 3.420538 18 H 8.096995 5.930311 2.082440 3.305259 3.851396 11 12 13 14 15 11 C 0.000000 12 C 1.407695 0.000000 13 C 2.421874 1.404922 0.000000 14 H 1.086590 2.171901 3.413630 0.000000 15 H 3.419177 3.851388 3.305294 4.332259 0.000000 16 H 2.179237 3.420474 3.851362 2.524423 2.511308 17 H 2.179267 1.085457 2.160363 2.524520 4.935575 18 H 3.419185 2.178502 1.085632 4.332304 4.160312 16 17 18 16 H 0.000000 17 H 4.339382 0.000000 18 H 4.935563 2.511303 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 -2.097752 0.001280 -0.004202 2 47 0 0.714332 -0.000006 -0.005586 3 47 0 -0.686163 2.438394 0.156753 4 47 0 2.221199 2.420844 -0.186888 5 47 0 3.551835 -0.003075 0.005216 6 47 0 2.213179 -2.422578 0.198630 7 47 0 -0.690728 -2.437045 -0.173334 8 7 0 -4.428416 0.002043 0.003738 9 6 0 -5.120922 -1.161058 -0.129835 10 6 0 -6.525246 -1.201380 -0.128208 11 6 0 -7.239696 0.002851 0.017159 12 6 0 -6.523236 1.206640 0.155659 13 6 0 -5.118963 1.165549 0.144037 14 1 0 -8.326273 0.003133 0.022317 15 1 0 -4.527869 -2.063825 -0.239008 16 1 0 -7.037629 -2.151981 -0.237676 17 1 0 -7.033938 2.157569 0.270265 18 1 0 -4.524338 2.067948 0.247453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925462 0.0872167 0.0602411 Leave Link 202 at Wed Jul 16 14:11:29 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 1826.4191605383 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 14:11:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18265. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:11:57 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:12:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7788 Leave Link 401 at Wed Jul 16 14:12:19 2008, MaxMem= 1009254400 cpu: 2.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.77172073912 DIIS: error= 1.97D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.77172073912 IErMin= 1 ErrMin= 1.97D-01 ErrMax= 1.97D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+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= 0.278 Goal= None Shift= 0.000 Gap= 0.315 Goal= None Shift= 0.000 GapD= 0.278 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.17D-02 MaxDP=1.54D+00 OVMax= 8.33D-01 Cycle 2 Pass 1 IDiag 1: E= -1261.78247253998 Delta-E= -1.010751800859 Rises=F Damp=T DIIS: error= 1.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1261.78247253998 IErMin= 2 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 8.20D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.252D+01 0.352D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.065 Goal= None Shift= 0.000 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=2.34D-02 MaxDP=5.19D-01 DE=-1.01D+00 OVMax= 9.67D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.38002551118 Delta-E= -6.597552971201 Rises=F Damp=F DIIS: error= 5.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.38002551118 IErMin= 3 ErrMin= 5.98D-02 ErrMax= 5.98D-02 EMaxC= 1.00D-01 BMatC= 1.44D+00 BMatP= 8.20D+00 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: -0.247D+00 0.470D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.992D-01 0.189D+00 0.910D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.19D-02 MaxDP=4.04D-01 DE=-6.60D+00 OVMax= 9.27D-01 Cycle 4 Pass 1 IDiag 1: E= -1265.11595705368 Delta-E= 3.264068457493 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.38002551118 IErMin= 3 ErrMin= 5.98D-02 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 5.41D+00 BMatP= 1.44D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.873D+00 0.127D+00 Coeff: 0.000D+00 0.000D+00 0.873D+00 0.127D+00 Gap= -0.146 Goal= None Shift= 0.000 Gap= -0.141 Goal= None Shift= 0.000 RMSDP=8.74D-03 MaxDP=3.43D-01 DE= 3.26D+00 OVMax= 9.96D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.64839395352 Delta-E= -3.532436899841 Rises=F Damp=F DIIS: error= 2.05D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.64839395352 IErMin= 5 ErrMin= 2.05D-02 ErrMax= 2.05D-02 EMaxC= 1.00D-01 BMatC= 4.91D-01 BMatP= 1.44D+00 IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01 Coeff-Com: -0.329D-01 0.430D-01 0.380D+00 0.513D-01 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.292D+00 0.000D+00 0.708D+00 Coeff: -0.261D-01 0.342D-01 0.362D+00 0.408D-01 0.589D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.48D-03 MaxDP=1.30D-01 DE=-3.53D+00 OVMax= 3.88D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.78604767660 Delta-E= -0.137653723074 Rises=F Damp=F DIIS: error= 1.74D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.78604767660 IErMin= 6 ErrMin= 1.74D-02 ErrMax= 1.74D-02 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 4.91D-01 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: -0.272D-01 0.293D-01 0.188D+00 0.186D-01 0.404D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.720D+00 Coeff: -0.225D-01 0.242D-01 0.155D+00 0.154D-01 0.382D+00 0.446D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.29D-03 MaxDP=6.85D-02 DE=-1.38D-01 OVMax= 2.10D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.85955903442 Delta-E= -0.073511357827 Rises=F Damp=F DIIS: error= 7.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85955903442 IErMin= 7 ErrMin= 7.26D-03 ErrMax= 7.26D-03 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 1.73D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.26D-02 Coeff-Com: 0.122D-01-0.160D-01 0.430D-01-0.119D-03 0.159D+00 0.265D+00 Coeff-Com: 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.461D-01 Coeff-En: 0.954D+00 Coeff: 0.113D-01-0.148D-01 0.399D-01-0.110D-03 0.148D+00 0.250D+00 Coeff: 0.567D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=2.37D-02 DE=-7.35D-02 OVMax= 4.41D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86506053627 Delta-E= -0.005501501844 Rises=F Damp=F DIIS: error= 4.58D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86506053627 IErMin= 8 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: -0.885D-03 0.460D-03-0.297D-02-0.306D-03 0.254D-01 0.803D-01 Coeff-Com: 0.349D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.150D+00 0.850D+00 Coeff: -0.844D-03 0.439D-03-0.283D-02-0.292D-03 0.242D-01 0.767D-01 Coeff: 0.340D+00 0.563D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=1.27D-02 DE=-5.50D-03 OVMax= 1.22D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86600061368 Delta-E= -0.000940077409 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86600061368 IErMin= 9 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 5.12D-04 BMatP= 3.99D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.377D-03-0.494D-03-0.435D-02 0.119D-02-0.849D-02 0.498D-02 Coeff-Com: 0.118D+00 0.343D+00 0.546D+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 0.880D-01 0.912D+00 Coeff: 0.372D-03-0.486D-03-0.428D-02 0.117D-02-0.836D-02 0.490D-02 Coeff: 0.116D+00 0.339D+00 0.552D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=3.46D-03 DE=-9.40D-04 OVMax= 3.59D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86613051269 Delta-E= -0.000129899016 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613051269 IErMin=10 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 5.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.242D-03-0.268D-03-0.182D-02 0.719D-03-0.464D-02-0.119D-02 Coeff-Com: 0.326D-01 0.115D+00 0.259D+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 0.100D+01 Coeff: 0.242D-03-0.268D-03-0.182D-02 0.717D-03-0.463D-02-0.118D-02 Coeff: 0.325D-01 0.115D+00 0.259D+00 0.601D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=7.25D-04 DE=-1.30D-04 OVMax= 2.33D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86613809934 Delta-E= -0.000007586641 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613809934 IErMin=11 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-04-0.581D-04-0.455D-03 0.178D-03-0.934D-03-0.216D-02 Coeff-Com: -0.747D-02-0.134D-01 0.292D-01 0.345D+00 0.650D+00 Coeff: 0.718D-04-0.581D-04-0.455D-03 0.178D-03-0.934D-03-0.216D-02 Coeff: -0.747D-02-0.134D-01 0.292D-01 0.345D+00 0.650D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.13D-04 DE=-7.59D-06 OVMax= 9.52D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86614034643 Delta-E= -0.000002247092 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86614034643 IErMin=12 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 4.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.204D-04 0.108D-03 0.131D-07 0.414D-03-0.860D-03 Coeff-Com: -0.746D-02-0.218D-01-0.302D-01 0.207D-01 0.196D+00 0.843D+00 Coeff: 0.230D-04-0.204D-04 0.108D-03 0.131D-07 0.414D-03-0.860D-03 Coeff: -0.746D-02-0.218D-01-0.302D-01 0.207D-01 0.196D+00 0.843D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=1.44D-04 DE=-2.25D-06 OVMax= 6.05D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86614058575 Delta-E= -0.000000239325 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86614058575 IErMin=13 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.170D-04 0.949D-04-0.266D-04 0.327D-03-0.122D-03 Coeff-Com: -0.290D-02-0.864D-02-0.174D-01-0.228D-01 0.248D-01 0.399D+00 Coeff-Com: 0.628D+00 Coeff: -0.137D-04 0.170D-04 0.949D-04-0.266D-04 0.327D-03-0.122D-03 Coeff: -0.290D-02-0.864D-02-0.174D-01-0.228D-01 0.248D-01 0.399D+00 Coeff: 0.628D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=4.14D-05 DE=-2.39D-07 OVMax= 1.93D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86614061719 Delta-E= -0.000000031437 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86614061719 IErMin=14 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 7.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-05 0.904D-05 0.340D-04-0.142D-04 0.900D-04 0.218D-04 Coeff-Com: -0.425D-03-0.126D-02-0.421D-02-0.963D-02-0.750D-02 0.820D-01 Coeff-Com: 0.305D+00 0.636D+00 Coeff: -0.807D-05 0.904D-05 0.340D-04-0.142D-04 0.900D-04 0.218D-04 Coeff: -0.425D-03-0.126D-02-0.421D-02-0.963D-02-0.750D-02 0.820D-01 Coeff: 0.305D+00 0.636D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=2.09D-05 DE=-3.14D-08 OVMax= 5.09D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86614062150 Delta-E= -0.000000004310 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86614062150 IErMin=15 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.320D-05 0.494D-05-0.505D-05-0.970D-05 0.171D-04 Coeff-Com: 0.236D-03 0.597D-03 0.629D-03-0.926D-03-0.436D-02-0.271D-01 Coeff-Com: 0.169D-01 0.277D+00 0.737D+00 Coeff: -0.305D-05 0.320D-05 0.494D-05-0.505D-05-0.970D-05 0.171D-04 Coeff: 0.236D-03 0.597D-03 0.629D-03-0.926D-03-0.436D-02-0.271D-01 Coeff: 0.169D-01 0.277D+00 0.737D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.05D-05 DE=-4.31D-09 OVMax= 4.04D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86614062237 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86614062237 IErMin=16 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-06 0.807D-06-0.249D-05-0.911D-07-0.197D-04 0.105D-04 Coeff-Com: 0.120D-03 0.384D-03 0.973D-03 0.146D-02 0.140D-02-0.254D-01 Coeff-Com: -0.557D-01-0.193D-01 0.288D+00 0.808D+00 Coeff: -0.759D-06 0.807D-06-0.249D-05-0.911D-07-0.197D-04 0.105D-04 Coeff: 0.120D-03 0.384D-03 0.973D-03 0.146D-02 0.140D-02-0.254D-01 Coeff: -0.557D-01-0.193D-01 0.288D+00 0.808D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=5.51D-06 DE=-8.73D-10 OVMax= 2.66D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.86614062265 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614062265 IErMin=17 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-06-0.234D-06-0.120D-05 0.358D-06-0.667D-05 0.315D-05 Coeff-Com: 0.122D-04 0.630D-04 0.229D-03 0.599D-03 0.789D-03-0.678D-02 Coeff-Com: -0.218D-01-0.353D-01 0.549D-01 0.335D+00 0.672D+00 Coeff: 0.203D-06-0.234D-06-0.120D-05 0.358D-06-0.667D-05 0.315D-05 Coeff: 0.122D-04 0.630D-04 0.229D-03 0.599D-03 0.789D-03-0.678D-02 Coeff: -0.218D-01-0.353D-01 0.549D-01 0.335D+00 0.672D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=2.42D-06 DE=-2.82D-10 OVMax= 7.37D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86614062267 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86614062267 IErMin=18 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-06-0.244D-06-0.392D-06 0.304D-06-0.126D-05 0.322D-06 Coeff-Com: -0.123D-04-0.221D-04-0.191D-04 0.119D-03 0.146D-03-0.202D-03 Coeff-Com: -0.484D-02-0.196D-01-0.927D-02 0.903D-01 0.458D+00 0.485D+00 Coeff: 0.220D-06-0.244D-06-0.392D-06 0.304D-06-0.126D-05 0.322D-06 Coeff: -0.123D-04-0.221D-04-0.191D-04 0.119D-03 0.146D-03-0.202D-03 Coeff: -0.484D-02-0.196D-01-0.927D-02 0.903D-01 0.458D+00 0.485D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.34D-06 DE=-1.64D-11 OVMax= 4.71D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86614062269 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86614062269 IErMin=19 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-07 0.229D-07 0.998D-10 0.104D-06 0.783D-06-0.325D-06 Coeff-Com: -0.349D-05-0.987D-05-0.314D-04-0.101D-03-0.201D-03 0.111D-02 Coeff-Com: 0.274D-02 0.205D-02-0.151D-01-0.382D-01-0.357D-02 0.170D+00 Coeff-Com: 0.882D+00 Coeff: -0.177D-07 0.229D-07 0.998D-10 0.104D-06 0.783D-06-0.325D-06 Coeff: -0.349D-05-0.987D-05-0.314D-04-0.101D-03-0.201D-03 0.111D-02 Coeff: 0.274D-02 0.205D-02-0.151D-01-0.382D-01-0.357D-02 0.170D+00 Coeff: 0.882D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=7.18D-07 DE=-2.14D-11 OVMax= 4.63D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86614062270 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614062270 IErMin=20 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 1.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-08 0.116D-07 0.349D-07-0.135D-07 0.747D-06-0.221D-06 Coeff-Com: 0.251D-05 0.264D-05-0.420D-05-0.764D-04-0.132D-03 0.560D-03 Coeff-Com: 0.275D-02 0.595D-02-0.713D-02-0.426D-01-0.128D+00-0.309D-01 Coeff-Com: 0.505D+00 0.695D+00 Coeff: -0.984D-08 0.116D-07 0.349D-07-0.135D-07 0.747D-06-0.221D-06 Coeff: 0.251D-05 0.264D-05-0.420D-05-0.764D-04-0.132D-03 0.560D-03 Coeff: 0.275D-02 0.595D-02-0.713D-02-0.426D-01-0.128D+00-0.309D-01 Coeff: 0.505D+00 0.695D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=5.24D-07 DE=-9.09D-12 OVMax= 3.22D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86614062270 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86614062270 IErMin=20 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-09-0.971D-08-0.165D-07 0.448D-07-0.125D-06 0.264D-05 Coeff-Com: 0.551D-05 0.983D-05-0.229D-06-0.150D-04-0.758D-04 0.437D-03 Coeff-Com: 0.170D-02 0.902D-05-0.794D-02-0.530D-01-0.428D-01 0.291D-01 Coeff-Com: 0.300D+00 0.772D+00 Coeff: -0.159D-09-0.971D-08-0.165D-07 0.448D-07-0.125D-06 0.264D-05 Coeff: 0.551D-05 0.983D-05-0.229D-06-0.150D-04-0.758D-04 0.437D-03 Coeff: 0.170D-02 0.902D-05-0.794D-02-0.530D-01-0.428D-01 0.291D-01 Coeff: 0.300D+00 0.772D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.48D-07 DE= 2.73D-12 OVMax= 1.86D-06 SCF Done: E(UB+HF-LYP) = -1268.86614062 A.U. after 21 cycles Convg = 0.6779D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691502196D+02 PE=-6.422471447883D+03 EE= 2.702616996502D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:17:34 2008, MaxMem= 1009254400 cpu: 1210.5 (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= 4347 LenP2D= 18265. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:17:56 2008, MaxMem= 1009254400 cpu: 43.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:18:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:19:20 2008, MaxMem= 1009254400 cpu: 248.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.27764089D+00 1.29706195D-03 9.73392440D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000031102 0.000004066 0.000025363 2 47 -0.000013408 0.000028919 -0.000002011 3 47 0.000011395 0.000001730 -0.000031462 4 47 0.000012857 -0.000017039 -0.000012934 5 47 -0.000009048 0.000002201 0.000029575 6 47 -0.000026394 -0.000007186 0.000008879 7 47 -0.000009352 -0.000006394 0.000007460 8 7 0.000023239 0.000021001 -0.000036418 9 6 -0.000024845 -0.000053910 0.000015419 10 6 0.000057700 0.000049955 -0.000033268 11 6 -0.000029249 -0.000012752 0.000017466 12 6 0.000002098 -0.000006598 -0.000007296 13 6 -0.000017785 -0.000004205 0.000016771 14 1 0.000001910 0.000001512 -0.000000692 15 1 0.000002757 0.000017624 -0.000000100 16 1 -0.000017959 -0.000020041 0.000003555 17 1 0.000000121 0.000004625 0.000003105 18 1 0.000004861 -0.000003508 -0.000003413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057700 RMS 0.000020433 Leave Link 716 at Wed Jul 16 14:19:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031155 RMS 0.000009105 Search for a local minimum. Step number 32 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 32 Trust test= 1.79D+00 RLast= 1.09D-02 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00034 0.00076 0.00147 0.00360 0.00694 Eigenvalues --- 0.00945 0.01770 0.01954 0.01999 0.02050 Eigenvalues --- 0.02176 0.02231 0.02498 0.02614 0.03545 Eigenvalues --- 0.03955 0.04602 0.06142 0.06808 0.07297 Eigenvalues --- 0.08064 0.08574 0.09228 0.09610 0.10601 Eigenvalues --- 0.11704 0.12717 0.15972 0.15998 0.16006 Eigenvalues --- 0.16026 0.16954 0.21560 0.22018 0.23140 Eigenvalues --- 0.23410 0.24816 0.31096 0.35015 0.35179 Eigenvalues --- 0.35349 0.35913 0.36371 0.42680 0.43433 Eigenvalues --- 0.46936 0.49840 0.524791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.12267593D-07. Quartic linear search produced a step of 0.50300. Iteration 1 RMS(Cart)= 0.00375354 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31407 0.00000 0.00043 0.00010 0.00052 5.31459 R2 5.33091 -0.00002 -0.00035 -0.00004 -0.00039 5.33052 R3 5.32948 0.00002 0.00029 0.00058 0.00087 5.33035 R4 4.40434 0.00002 0.00018 0.00080 0.00098 4.40532 R5 5.32270 0.00003 0.00072 0.00050 0.00122 5.32392 R6 5.39947 0.00000 -0.00022 -0.00046 -0.00069 5.39878 R7 5.36215 0.00001 -0.00006 -0.00052 -0.00059 5.36155 R8 5.39718 0.00002 0.00047 0.00068 0.00115 5.39833 R9 5.32537 -0.00001 -0.00016 -0.00026 -0.00042 5.32495 R10 5.53246 0.00001 -0.00028 0.00107 0.00079 5.53326 R11 5.23794 0.00002 0.00012 0.00070 0.00083 5.23878 R12 5.23812 0.00001 0.00000 0.00075 0.00076 5.23888 R13 5.53249 0.00001 0.00025 0.00042 0.00067 5.53316 R14 2.57045 0.00001 0.00004 0.00003 0.00007 2.57052 R15 2.57050 -0.00002 -0.00003 -0.00007 -0.00011 2.57040 R16 2.65488 0.00002 -0.00004 0.00001 -0.00002 2.65486 R17 2.05156 0.00000 0.00000 -0.00001 -0.00001 2.05156 R18 2.66025 -0.00003 0.00006 -0.00001 0.00005 2.66030 R19 2.05117 0.00001 -0.00001 0.00003 0.00002 2.05119 R20 2.66016 0.00000 -0.00003 -0.00002 -0.00005 2.66010 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00000 0.00004 0.00005 0.00008 2.65500 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09521 0.00000 0.00004 -0.00002 0.00001 2.09522 A2 2.09429 -0.00001 -0.00006 0.00037 0.00032 2.09460 A3 2.09369 0.00000 0.00003 -0.00035 -0.00033 2.09336 A4 2.12589 -0.00001 -0.00016 -0.00080 -0.00097 2.12492 A5 2.12368 0.00001 0.00015 0.00044 0.00059 2.12427 A6 2.09201 0.00000 0.00012 -0.00010 0.00002 2.09203 A7 3.00829 0.00002 0.00138 -0.00186 -0.00048 3.00781 A8 2.09923 0.00000 -0.00017 0.00008 -0.00009 2.09914 A9 2.03357 0.00000 0.00001 0.00040 0.00042 2.03399 A10 3.01399 -0.00002 0.00040 -0.00314 -0.00275 3.01124 A11 2.09195 0.00000 0.00005 0.00002 0.00007 2.09201 A12 2.07721 -0.00001 0.00011 -0.00119 -0.00110 2.07611 A13 2.06444 0.00001 0.00037 -0.00065 -0.00029 2.06416 A14 2.13686 0.00000 0.00006 0.00002 0.00008 2.13693 A15 2.06516 -0.00001 -0.00010 -0.00059 -0.00070 2.06446 A16 2.07483 0.00000 0.00026 0.00035 0.00060 2.07543 A17 2.10423 0.00000 -0.00003 -0.00016 -0.00019 2.10404 A18 2.10399 0.00000 0.00002 0.00013 0.00015 2.10415 A19 2.07496 0.00000 0.00001 0.00003 0.00004 2.07500 A20 2.13333 -0.00001 -0.00001 -0.00005 -0.00006 2.13327 A21 2.02952 0.00000 -0.00002 -0.00002 -0.00004 2.02948 A22 2.12034 0.00001 0.00003 0.00007 0.00010 2.12044 A23 2.07473 0.00001 0.00000 0.00003 0.00002 2.07475 A24 2.09079 -0.00002 0.00009 -0.00003 0.00006 2.09085 A25 2.11766 0.00001 -0.00009 0.00001 -0.00008 2.11758 A26 2.07531 0.00000 0.00001 0.00000 0.00001 2.07532 A27 2.10391 0.00000 -0.00005 -0.00003 -0.00008 2.10383 A28 2.10397 0.00000 0.00005 0.00002 0.00007 2.10403 A29 2.07476 0.00000 -0.00001 -0.00002 -0.00003 2.07473 A30 2.11775 0.00000 0.00002 0.00004 0.00007 2.11782 A31 2.09067 0.00000 -0.00001 -0.00003 -0.00004 2.09063 A32 2.13329 0.00000 0.00000 0.00000 0.00001 2.13330 A33 2.02947 0.00001 0.00001 0.00005 0.00006 2.02953 A34 2.12042 -0.00001 -0.00001 -0.00006 -0.00007 2.12035 A35 3.14207 0.00000 -0.00008 -0.00026 -0.00034 3.14172 A36 3.14591 -0.00001 -0.00014 -0.00279 -0.00293 3.14298 A37 3.14193 0.00000 0.00010 0.00018 0.00026 3.14219 A38 3.14751 0.00000 0.00022 -0.00481 -0.00460 3.14291 D1 2.95260 -0.00002 0.00138 -0.00856 -0.00718 2.94543 D2 -0.19258 -0.00001 0.00113 -0.00687 -0.00574 -0.19832 D3 -0.20061 0.00001 0.00161 -0.00131 0.00031 -0.20030 D4 2.93739 0.00001 0.00136 0.00038 0.00174 2.93913 D5 0.13057 0.00000 -0.00212 0.01171 0.00959 0.14016 D6 -3.01161 0.00001 -0.00137 0.01026 0.00888 -3.00273 D7 0.14817 0.00000 0.00019 -0.00598 -0.00579 0.14238 D8 -2.99283 -0.00001 -0.00055 -0.00453 -0.00508 -2.99792 D9 3.09317 -0.00001 0.00005 -0.00041 -0.00036 3.09281 D10 -0.05013 0.00000 -0.00012 -0.00020 -0.00032 -0.05045 D11 -0.04901 0.00000 0.00079 -0.00186 -0.00107 -0.05008 D12 3.09087 0.00001 0.00062 -0.00165 -0.00103 3.08984 D13 -0.27498 0.00000 0.00264 -0.01218 -0.00954 -0.28451 D14 0.13310 0.00001 -0.00121 0.00708 0.00586 0.13897 D15 0.14553 0.00000 -0.00073 -0.00142 -0.00215 0.14339 D16 -0.28967 0.00000 0.00128 0.00066 0.00194 -0.28773 D17 3.14025 0.00000 -0.00007 0.00009 0.00002 3.14027 D18 -0.00172 0.00001 -0.00022 0.00026 0.00005 -0.00168 D19 0.00034 -0.00001 0.00010 -0.00012 -0.00002 0.00032 D20 3.14155 0.00000 -0.00005 0.00005 0.00001 3.14156 D21 -3.13991 0.00000 0.00005 -0.00015 -0.00010 -3.14001 D22 0.00162 0.00000 0.00006 -0.00009 -0.00003 0.00159 D23 0.00000 0.00000 -0.00012 0.00006 -0.00006 -0.00006 D24 3.14153 0.00000 -0.00011 0.00012 0.00001 3.14154 D25 -0.00047 0.00001 -0.00004 0.00012 0.00008 -0.00039 D26 3.14153 0.00000 0.00014 -0.00008 0.00006 -3.14159 D27 3.14152 0.00000 0.00011 -0.00006 0.00005 3.14158 D28 0.00034 -0.00001 0.00029 -0.00026 0.00003 0.00037 D29 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00019 D30 -3.14140 0.00000 -0.00003 -0.00007 -0.00010 -3.14150 D31 3.14143 0.00001 -0.00018 0.00014 -0.00004 3.14138 D32 -0.00022 0.00001 -0.00021 0.00013 -0.00008 -0.00030 D33 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00006 D34 -3.14152 0.00000 -0.00004 0.00001 -0.00003 -3.14155 D35 -3.14147 0.00000 0.00001 0.00002 0.00003 -3.14144 D36 0.00013 0.00000 -0.00001 0.00002 0.00001 0.00014 D37 -0.00021 0.00000 0.00008 0.00000 0.00008 -0.00013 D38 3.14145 0.00000 0.00007 -0.00007 0.00001 3.14146 D39 3.14138 0.00000 0.00010 0.00000 0.00009 3.14148 D40 -0.00014 0.00000 0.00009 -0.00007 0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.018643 0.001800 NO RMS Displacement 0.003755 0.001200 NO Predicted change in Energy=-3.204624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:19:42 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 0.061669 0.018911 0.006692 2 47 0 0.009747 -0.166416 2.812458 3 47 0 2.477122 0.005356 1.463490 4 47 0 2.395329 -0.543258 4.338545 5 47 0 -0.043001 -0.349450 5.643269 6 47 0 -2.431017 0.021591 4.284840 7 47 0 -2.406125 -0.152169 1.362083 8 7 0 0.103484 0.174182 -2.318950 9 6 0 -1.051303 0.124754 -3.036122 10 6 0 -1.067157 0.216506 -4.437923 11 6 0 0.153495 0.365081 -5.123307 12 6 0 1.348618 0.416481 -4.381309 13 6 0 1.282784 0.317662 -2.981368 14 1 0 0.172711 0.438769 -6.207225 15 1 0 -1.967313 0.009498 -2.464942 16 1 0 -2.011828 0.172495 -4.970699 17 1 0 2.311594 0.530214 -4.869120 18 1 0 2.177720 0.352167 -2.367774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812360 0.000000 3 Ag 2.820791 2.817297 0.000000 4 Ag 4.952470 2.856914 2.928073 0.000000 5 Ag 5.649571 2.837212 4.893614 2.772240 0.000000 6 Ag 4.951368 2.856674 5.661282 4.859584 2.772295 7 Ag 2.820702 2.817841 4.886839 5.662706 4.894060 8 N 2.331194 5.143554 4.468726 7.077395 7.980763 9 C 3.241701 5.951176 5.719314 8.167695 8.750621 10 C 4.589978 7.339917 6.887175 9.465329 10.148874 11 C 5.142485 7.954842 6.993893 9.766143 10.792048 12 C 4.590081 7.340478 5.966927 8.834736 10.149651 13 C 3.241740 5.951754 4.613106 7.453863 8.751406 14 H 6.229074 9.041431 8.021099 10.822092 11.878637 15 H 3.197785 5.638321 5.931745 8.100964 8.341157 16 H 5.394200 8.048550 7.847127 10.324600 10.807637 17 H 5.394175 8.049250 6.356479 9.270407 10.808711 18 H 3.197940 5.639489 3.858562 6.769332 8.342701 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928024 0.000000 8 N 7.075100 4.467063 0.000000 9 C 7.450554 4.610470 1.360262 0.000000 10 C 8.830896 5.963961 2.421206 1.404890 0.000000 11 C 9.762731 6.991386 2.811291 2.421907 1.407770 12 C 9.462754 6.885347 2.421237 2.766632 2.424699 13 C 8.165646 5.717898 1.360195 2.342685 2.766588 14 H 10.818358 8.018355 3.897881 3.413606 2.171889 15 H 6.765702 3.855491 2.082459 1.085636 2.178483 16 H 9.266256 6.353346 3.392097 2.160434 1.085445 17 H 10.322114 7.845406 3.392030 3.851409 3.420570 18 H 8.099816 5.931089 2.082431 3.305298 3.851384 11 12 13 14 15 11 C 0.000000 12 C 1.407666 0.000000 13 C 2.421868 1.404967 0.000000 14 H 1.086590 2.171917 3.413661 0.000000 15 H 3.419235 3.851428 3.305268 4.332281 0.000000 16 H 2.179221 3.420455 3.851361 2.524304 2.511448 17 H 2.179282 1.085457 2.160378 2.524620 4.935612 18 H 3.419155 2.178502 1.085633 4.332314 4.160309 16 17 18 16 H 0.000000 17 H 4.339385 0.000000 18 H 4.935567 2.511246 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 2.097707 -0.001367 -0.002029 2 47 0 -0.714652 -0.000041 -0.002401 3 47 0 0.686854 -2.438215 0.165674 4 47 0 -2.219068 -2.421239 -0.193408 5 47 0 -3.551862 0.001802 0.001146 6 47 0 -2.215140 2.422602 0.197411 7 47 0 0.689831 2.437150 -0.169002 8 7 0 4.428901 -0.001186 -0.000110 9 6 0 5.120381 1.162135 -0.137410 10 6 0 6.524669 1.203205 -0.139524 11 6 0 7.240186 -0.000423 0.005846 12 6 0 6.524792 -1.204365 0.148173 13 6 0 5.120426 -1.164036 0.140258 14 1 0 8.326773 -0.000018 0.008049 15 1 0 4.526473 2.064346 -0.246477 16 1 0 7.036319 2.153885 -0.251831 17 1 0 7.036269 -2.154863 0.262898 18 1 0 4.526626 -2.066627 0.246709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925077 0.0872053 0.0602374 Leave Link 202 at Wed Jul 16 14:19:53 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 1826.3007522931 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 14:20:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:20:21 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:20:32 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= 0.7788 Leave Link 401 at Wed Jul 16 14:20:43 2008, MaxMem= 1009254400 cpu: 1.9 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1260.77229463283 DIIS: error= 1.97D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.77229463283 IErMin= 1 ErrMin= 1.97D-01 ErrMax= 1.97D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+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= 0.278 Goal= None Shift= 0.000 Gap= 0.316 Goal= None Shift= 0.000 GapD= 0.278 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.17D-02 MaxDP=1.54D+00 OVMax= 8.31D-01 Cycle 2 Pass 1 IDiag 1: E= -1261.78296316276 Delta-E= -1.010668529931 Rises=F Damp=T DIIS: error= 1.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1261.78296316276 IErMin= 2 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 8.20D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.252D+01 0.352D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.065 Goal= None Shift= 0.000 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=2.34D-02 MaxDP=5.18D-01 DE=-1.01D+00 OVMax= 9.68D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.38001670012 Delta-E= -6.597053537362 Rises=F Damp=F DIIS: error= 5.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.38001670012 IErMin= 3 ErrMin= 5.98D-02 ErrMax= 5.98D-02 EMaxC= 1.00D-01 BMatC= 1.44D+00 BMatP= 8.20D+00 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: -0.247D+00 0.470D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.992D-01 0.189D+00 0.910D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.19D-02 MaxDP=4.04D-01 DE=-6.60D+00 OVMax= 9.27D-01 Cycle 4 Pass 1 IDiag 1: E= -1265.11546300845 Delta-E= 3.264553691670 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.38001670012 IErMin= 3 ErrMin= 5.98D-02 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 5.41D+00 BMatP= 1.44D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.873D+00 0.127D+00 Coeff: 0.000D+00 0.000D+00 0.873D+00 0.127D+00 Gap= -0.146 Goal= None Shift= 0.000 Gap= -0.140 Goal= None Shift= 0.000 RMSDP=8.74D-03 MaxDP=3.43D-01 DE= 3.26D+00 OVMax= 9.96D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.64846526531 Delta-E= -3.533002256862 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.64846526531 IErMin= 5 ErrMin= 2.06D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 4.91D-01 BMatP= 1.44D+00 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.328D-01 0.429D-01 0.380D+00 0.513D-01 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.291D+00 0.000D+00 0.709D+00 Coeff: -0.261D-01 0.341D-01 0.362D+00 0.407D-01 0.589D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.47D-03 MaxDP=1.30D-01 DE=-3.53D+00 OVMax= 3.88D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.78612994579 Delta-E= -0.137664680479 Rises=F Damp=F DIIS: error= 1.74D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.78612994579 IErMin= 6 ErrMin= 1.74D-02 ErrMax= 1.74D-02 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 4.91D-01 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: -0.272D-01 0.293D-01 0.188D+00 0.186D-01 0.404D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.720D+00 Coeff: -0.225D-01 0.242D-01 0.155D+00 0.154D-01 0.382D+00 0.446D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.29D-03 MaxDP=6.85D-02 DE=-1.38D-01 OVMax= 2.10D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.85955592267 Delta-E= -0.073425976877 Rises=F Damp=F DIIS: error= 7.28D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85955592267 IErMin= 7 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 1.73D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: 0.122D-01-0.160D-01 0.430D-01-0.130D-03 0.159D+00 0.266D+00 Coeff-Com: 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.463D-01 Coeff-En: 0.954D+00 Coeff: 0.113D-01-0.148D-01 0.399D-01-0.121D-03 0.148D+00 0.250D+00 Coeff: 0.567D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=2.36D-02 DE=-7.34D-02 OVMax= 4.42D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86506124962 Delta-E= -0.005505326950 Rises=F Damp=F DIIS: error= 4.59D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86506124962 IErMin= 8 ErrMin= 4.59D-03 ErrMax= 4.59D-03 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02 Coeff-Com: -0.889D-03 0.463D-03-0.295D-02-0.313D-03 0.254D-01 0.804D-01 Coeff-Com: 0.349D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.150D+00 0.850D+00 Coeff: -0.848D-03 0.442D-03-0.281D-02-0.299D-03 0.243D-01 0.767D-01 Coeff: 0.340D+00 0.563D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=1.27D-02 DE=-5.51D-03 OVMax= 1.22D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86600103802 Delta-E= -0.000939788403 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86600103802 IErMin= 9 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 5.12D-04 BMatP= 3.99D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.376D-03-0.492D-03-0.434D-02 0.119D-02-0.849D-02 0.497D-02 Coeff-Com: 0.118D+00 0.343D+00 0.546D+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 0.880D-01 0.912D+00 Coeff: 0.370D-03-0.484D-03-0.427D-02 0.117D-02-0.836D-02 0.489D-02 Coeff: 0.116D+00 0.339D+00 0.552D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=3.46D-03 DE=-9.40D-04 OVMax= 3.59D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86613091074 Delta-E= -0.000129872715 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613091074 IErMin=10 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 5.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.241D-03-0.266D-03-0.182D-02 0.717D-03-0.465D-02-0.119D-02 Coeff-Com: 0.326D-01 0.115D+00 0.259D+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 0.100D+01 Coeff: 0.240D-03-0.266D-03-0.182D-02 0.715D-03-0.463D-02-0.119D-02 Coeff: 0.325D-01 0.115D+00 0.259D+00 0.601D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=7.25D-04 DE=-1.30D-04 OVMax= 2.33D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86613849297 Delta-E= -0.000007582229 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613849297 IErMin=11 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-04-0.578D-04-0.455D-03 0.177D-03-0.936D-03-0.216D-02 Coeff-Com: -0.745D-02-0.133D-01 0.293D-01 0.345D+00 0.650D+00 Coeff: 0.716D-04-0.578D-04-0.455D-03 0.177D-03-0.936D-03-0.216D-02 Coeff: -0.745D-02-0.133D-01 0.293D-01 0.345D+00 0.650D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.13D-04 DE=-7.58D-06 OVMax= 9.52D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86614073679 Delta-E= -0.000002243824 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86614073679 IErMin=12 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.204D-04 0.108D-03 0.582D-07 0.413D-03-0.859D-03 Coeff-Com: -0.746D-02-0.218D-01-0.302D-01 0.207D-01 0.196D+00 0.844D+00 Coeff: 0.230D-04-0.204D-04 0.108D-03 0.582D-07 0.413D-03-0.859D-03 Coeff: -0.746D-02-0.218D-01-0.302D-01 0.207D-01 0.196D+00 0.844D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=1.44D-04 DE=-2.24D-06 OVMax= 6.06D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86614097600 Delta-E= -0.000000239212 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86614097600 IErMin=13 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.169D-04 0.950D-04-0.266D-04 0.327D-03-0.121D-03 Coeff-Com: -0.290D-02-0.865D-02-0.174D-01-0.229D-01 0.247D-01 0.399D+00 Coeff-Com: 0.627D+00 Coeff: -0.137D-04 0.169D-04 0.950D-04-0.266D-04 0.327D-03-0.121D-03 Coeff: -0.290D-02-0.865D-02-0.174D-01-0.229D-01 0.247D-01 0.399D+00 Coeff: 0.627D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=4.15D-05 DE=-2.39D-07 OVMax= 1.93D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86614100744 Delta-E= -0.000000031438 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86614100744 IErMin=14 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 7.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-05 0.903D-05 0.340D-04-0.142D-04 0.902D-04 0.222D-04 Coeff-Com: -0.427D-03-0.126D-02-0.423D-02-0.967D-02-0.756D-02 0.822D-01 Coeff-Com: 0.305D+00 0.636D+00 Coeff: -0.807D-05 0.903D-05 0.340D-04-0.142D-04 0.902D-04 0.222D-04 Coeff: -0.427D-03-0.126D-02-0.423D-02-0.967D-02-0.756D-02 0.822D-01 Coeff: 0.305D+00 0.636D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=2.09D-05 DE=-3.14D-08 OVMax= 5.13D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86614101176 Delta-E= -0.000000004318 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86614101176 IErMin=15 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05 0.320D-05 0.497D-05-0.505D-05-0.956D-05 0.172D-04 Coeff-Com: 0.235D-03 0.595D-03 0.623D-03-0.941D-03-0.437D-02-0.270D-01 Coeff-Com: 0.172D-01 0.277D+00 0.737D+00 Coeff: -0.305D-05 0.320D-05 0.497D-05-0.505D-05-0.956D-05 0.172D-04 Coeff: 0.235D-03 0.595D-03 0.623D-03-0.941D-03-0.437D-02-0.270D-01 Coeff: 0.172D-01 0.277D+00 0.737D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.05D-05 DE=-4.32D-09 OVMax= 4.03D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86614101264 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86614101264 IErMin=16 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-06 0.817D-06-0.247D-05-0.112D-06-0.197D-04 0.104D-04 Coeff-Com: 0.120D-03 0.387D-03 0.975D-03 0.145D-02 0.139D-02-0.254D-01 Coeff-Com: -0.555D-01-0.183D-01 0.290D+00 0.805D+00 Coeff: -0.768D-06 0.817D-06-0.247D-05-0.112D-06-0.197D-04 0.104D-04 Coeff: 0.120D-03 0.387D-03 0.975D-03 0.145D-02 0.139D-02-0.254D-01 Coeff: -0.555D-01-0.183D-01 0.290D+00 0.805D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=5.49D-06 DE=-8.75D-10 OVMax= 2.67D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.86614101295 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614101295 IErMin=17 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-06-0.197D-06-0.128D-05 0.356D-06-0.724D-05 0.343D-05 Coeff-Com: 0.162D-04 0.758D-04 0.262D-03 0.646D-03 0.842D-03-0.753D-02 Coeff-Com: -0.234D-01-0.357D-01 0.625D-01 0.356D+00 0.646D+00 Coeff: 0.169D-06-0.197D-06-0.128D-05 0.356D-06-0.724D-05 0.343D-05 Coeff: 0.162D-04 0.758D-04 0.262D-03 0.646D-03 0.842D-03-0.753D-02 Coeff: -0.234D-01-0.357D-01 0.625D-01 0.356D+00 0.646D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=2.53D-06 DE=-3.15D-10 OVMax= 7.50D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86614101294 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.86614101295 IErMin=18 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-06-0.251D-06-0.400D-06 0.306D-06-0.129D-05 0.323D-06 Coeff-Com: -0.124D-04-0.223D-04-0.186D-04 0.124D-03 0.154D-03-0.221D-03 Coeff-Com: -0.495D-02-0.200D-01-0.938D-02 0.919D-01 0.447D+00 0.496D+00 Coeff: 0.226D-06-0.251D-06-0.400D-06 0.306D-06-0.129D-05 0.323D-06 Coeff: -0.124D-04-0.223D-04-0.186D-04 0.124D-03 0.154D-03-0.221D-03 Coeff: -0.495D-02-0.200D-01-0.938D-02 0.919D-01 0.447D+00 0.496D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.39D-06 DE= 7.73D-12 OVMax= 5.01D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86614101299 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86614101299 IErMin=19 ErrMin= 5.22D-08 ErrMax= 5.22D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-07 0.232D-07 0.430D-09 0.104D-06 0.789D-06-0.330D-06 Coeff-Com: -0.355D-05-0.100D-04-0.319D-04-0.101D-03-0.203D-03 0.112D-02 Coeff-Com: 0.276D-02 0.207D-02-0.152D-01-0.384D-01-0.502D-02 0.155D+00 Coeff-Com: 0.898D+00 Coeff: -0.179D-07 0.232D-07 0.430D-09 0.104D-06 0.789D-06-0.330D-06 Coeff: -0.355D-05-0.100D-04-0.319D-04-0.101D-03-0.203D-03 0.112D-02 Coeff: 0.276D-02 0.207D-02-0.152D-01-0.384D-01-0.502D-02 0.155D+00 Coeff: 0.898D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=7.22D-07 DE=-4.55D-11 OVMax= 4.80D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86614101298 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86614101299 IErMin=20 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 5.54D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-07 0.118D-07 0.364D-07-0.144D-07 0.756D-06-0.221D-06 Coeff-Com: 0.253D-05 0.263D-05-0.437D-05-0.773D-04-0.133D-03 0.565D-03 Coeff-Com: 0.277D-02 0.603D-02-0.714D-02-0.430D-01-0.125D+00-0.431D-01 Coeff-Com: 0.510D+00 0.700D+00 Coeff: -0.100D-07 0.118D-07 0.364D-07-0.144D-07 0.756D-06-0.221D-06 Coeff: 0.253D-05 0.263D-05-0.437D-05-0.773D-04-0.133D-03 0.565D-03 Coeff: 0.277D-02 0.603D-02-0.714D-02-0.430D-01-0.125D+00-0.431D-01 Coeff: 0.510D+00 0.700D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.34D-07 DE= 1.05D-11 OVMax= 3.32D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86614101297 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.86614101299 IErMin=20 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 5.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-09-0.934D-08-0.171D-07 0.423D-07-0.125D-06 0.266D-05 Coeff-Com: 0.556D-05 0.994D-05 0.127D-06-0.143D-04-0.802D-04 0.428D-03 Coeff-Com: 0.170D-02 0.695D-04-0.779D-02-0.513D-01-0.450D-01 0.252D-01 Coeff-Com: 0.299D+00 0.778D+00 Coeff: -0.175D-09-0.934D-08-0.171D-07 0.423D-07-0.125D-06 0.266D-05 Coeff: 0.556D-05 0.994D-05 0.127D-06-0.143D-04-0.802D-04 0.428D-03 Coeff: 0.170D-02 0.695D-04-0.779D-02-0.513D-01-0.450D-01 0.252D-01 Coeff: 0.299D+00 0.778D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=2.57D-07 DE= 1.09D-11 OVMax= 1.92D-06 SCF Done: E(UB+HF-LYP) = -1268.86614101 A.U. after 21 cycles Convg = 0.6990D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690917462D+02 PE=-6.422235878157D+03 EE= 2.702499893105D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:25:59 2008, MaxMem= 1009254400 cpu: 1212.4 (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= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:26:21 2008, MaxMem= 1009254400 cpu: 43.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:26:32 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 14:27:45 2008, MaxMem= 1009254400 cpu: 249.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.27667782D+00-5.44581177D-04 3.41657152D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000006329 -0.000002023 0.000014024 2 47 -0.000011220 0.000018862 -0.000029463 3 47 -0.000005294 -0.000003271 -0.000008812 4 47 -0.000009519 -0.000006013 -0.000007714 5 47 -0.000005193 0.000001833 0.000015605 6 47 0.000011643 -0.000006547 -0.000002425 7 47 0.000010984 -0.000004735 0.000009066 8 7 -0.000022182 0.000027173 0.000007249 9 6 0.000011294 -0.000046442 0.000023329 10 6 0.000053695 0.000047569 -0.000048556 11 6 -0.000052339 -0.000016911 0.000016106 12 6 0.000011340 -0.000007292 0.000023712 13 6 0.000008841 -0.000005203 -0.000020713 14 1 0.000008307 0.000005203 -0.000000140 15 1 -0.000001994 0.000017196 -0.000002851 16 1 -0.000014035 -0.000022163 0.000012947 17 1 -0.000002497 0.000006149 -0.000000977 18 1 0.000001839 -0.000003383 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053695 RMS 0.000019281 Leave Link 716 at Wed Jul 16 14:27:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040235 RMS 0.000007823 Search for a local minimum. Step number 33 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 32 33 Trust test= 1.22D+00 RLast= 2.25D-02 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00032 0.00081 0.00135 0.00340 0.00627 Eigenvalues --- 0.00922 0.01733 0.01959 0.02002 0.02058 Eigenvalues --- 0.02165 0.02236 0.02492 0.02640 0.03377 Eigenvalues --- 0.03901 0.04984 0.06149 0.06787 0.07278 Eigenvalues --- 0.08050 0.08600 0.09218 0.09702 0.10617 Eigenvalues --- 0.11703 0.12723 0.15979 0.16001 0.16010 Eigenvalues --- 0.16032 0.16881 0.21493 0.22024 0.23080 Eigenvalues --- 0.23411 0.24816 0.31011 0.35014 0.35178 Eigenvalues --- 0.35349 0.35812 0.36368 0.42695 0.43459 Eigenvalues --- 0.46883 0.50375 0.521831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.38134935D-08. Quartic linear search produced a step of 0.15542. Iteration 1 RMS(Cart)= 0.00168478 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31459 -0.00001 0.00008 -0.00026 -0.00018 5.31441 R2 5.33052 -0.00001 -0.00006 0.00000 -0.00006 5.33047 R3 5.33035 0.00000 0.00014 0.00022 0.00036 5.33071 R4 4.40532 -0.00001 0.00015 -0.00006 0.00009 4.40541 R5 5.32392 0.00000 0.00019 -0.00025 -0.00006 5.32386 R6 5.39878 -0.00001 -0.00011 -0.00004 -0.00015 5.39864 R7 5.36155 0.00002 -0.00009 0.00045 0.00036 5.36191 R8 5.39833 -0.00001 0.00018 -0.00029 -0.00011 5.39822 R9 5.32495 -0.00001 -0.00007 -0.00016 -0.00023 5.32472 R10 5.53326 0.00000 0.00012 0.00018 0.00031 5.53356 R11 5.23878 0.00000 0.00013 0.00006 0.00019 5.23896 R12 5.23888 -0.00001 0.00012 -0.00013 -0.00001 5.23887 R13 5.53316 0.00000 0.00010 0.00013 0.00023 5.53339 R14 2.57052 -0.00002 0.00001 -0.00003 -0.00002 2.57051 R15 2.57040 0.00001 -0.00002 0.00001 0.00000 2.57039 R16 2.65486 0.00002 0.00000 0.00003 0.00003 2.65488 R17 2.05156 0.00000 0.00000 0.00000 -0.00001 2.05155 R18 2.66030 -0.00004 0.00001 -0.00006 -0.00005 2.66025 R19 2.05119 0.00001 0.00000 0.00001 0.00001 2.05120 R20 2.66010 0.00001 -0.00001 0.00002 0.00001 2.66012 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65500 -0.00002 0.00001 -0.00002 -0.00001 2.65499 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09522 0.00000 0.00000 -0.00006 -0.00006 2.09516 A2 2.09460 -0.00001 0.00005 0.00005 0.00010 2.09470 A3 2.09336 0.00001 -0.00005 0.00001 -0.00004 2.09332 A4 2.12492 0.00000 -0.00015 0.00003 -0.00012 2.12480 A5 2.12427 0.00000 0.00009 0.00004 0.00013 2.12441 A6 2.09203 0.00000 0.00000 -0.00006 -0.00006 2.09197 A7 3.00781 0.00001 -0.00007 -0.00054 -0.00062 3.00719 A8 2.09914 0.00000 -0.00001 0.00015 0.00014 2.09927 A9 2.03399 0.00000 0.00006 -0.00007 -0.00001 2.03398 A10 3.01124 -0.00001 -0.00043 -0.00103 -0.00146 3.00977 A11 2.09201 0.00000 0.00001 -0.00009 -0.00008 2.09194 A12 2.07611 0.00000 -0.00017 -0.00012 -0.00030 2.07581 A13 2.06416 0.00001 -0.00004 -0.00007 -0.00012 2.06404 A14 2.13693 -0.00001 0.00001 -0.00017 -0.00016 2.13678 A15 2.06446 0.00000 -0.00011 0.00000 -0.00010 2.06435 A16 2.07543 0.00000 0.00009 -0.00024 -0.00015 2.07528 A17 2.10404 0.00000 -0.00003 0.00004 0.00001 2.10404 A18 2.10415 0.00000 0.00002 -0.00003 -0.00001 2.10413 A19 2.07500 0.00000 0.00001 0.00000 0.00001 2.07501 A20 2.13327 0.00000 -0.00001 0.00000 -0.00001 2.13326 A21 2.02948 0.00000 -0.00001 0.00002 0.00001 2.02949 A22 2.12044 0.00000 0.00002 -0.00001 0.00000 2.12044 A23 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A24 2.09085 -0.00002 0.00001 -0.00009 -0.00008 2.09078 A25 2.11758 0.00002 -0.00001 0.00008 0.00007 2.11765 A26 2.07532 0.00000 0.00000 0.00000 0.00000 2.07531 A27 2.10383 0.00001 -0.00001 0.00004 0.00003 2.10386 A28 2.10403 -0.00001 0.00001 -0.00004 -0.00003 2.10401 A29 2.07473 0.00000 0.00000 0.00001 0.00000 2.07473 A30 2.11782 0.00000 0.00001 -0.00001 0.00000 2.11782 A31 2.09063 0.00000 -0.00001 0.00001 0.00000 2.09063 A32 2.13330 0.00000 0.00000 -0.00001 0.00000 2.13330 A33 2.02953 0.00000 0.00001 0.00000 0.00001 2.02954 A34 2.12035 0.00000 -0.00001 0.00000 -0.00001 2.12035 A35 3.14172 0.00000 -0.00005 0.00000 -0.00006 3.14166 A36 3.14298 -0.00001 -0.00046 0.00004 -0.00042 3.14257 A37 3.14219 0.00000 0.00004 -0.00005 -0.00001 3.14218 A38 3.14291 0.00000 -0.00071 -0.00096 -0.00168 3.14123 D1 2.94543 -0.00001 -0.00112 -0.00279 -0.00390 2.94152 D2 -0.19832 -0.00001 -0.00089 -0.00201 -0.00290 -0.20122 D3 -0.20030 0.00000 0.00005 -0.00236 -0.00231 -0.20261 D4 2.93913 0.00001 0.00027 -0.00158 -0.00131 2.93782 D5 0.14016 0.00000 0.00149 0.00031 0.00180 0.14196 D6 -3.00273 0.00000 0.00138 0.00127 0.00265 -3.00007 D7 0.14238 0.00000 -0.00090 0.00137 0.00047 0.14285 D8 -2.99792 0.00000 -0.00079 0.00041 -0.00038 -2.99830 D9 3.09281 -0.00001 -0.00006 -0.00199 -0.00204 3.09077 D10 -0.05045 0.00000 -0.00005 -0.00151 -0.00156 -0.05201 D11 -0.05008 0.00000 -0.00017 -0.00102 -0.00119 -0.05127 D12 3.08984 0.00001 -0.00016 -0.00055 -0.00071 3.08913 D13 -0.28451 0.00000 -0.00148 -0.00154 -0.00302 -0.28753 D14 0.13897 0.00000 0.00091 0.00100 0.00191 0.14088 D15 0.14339 0.00000 -0.00033 0.00072 0.00039 0.14378 D16 -0.28773 0.00000 0.00030 -0.00194 -0.00163 -0.28936 D17 3.14027 0.00000 0.00000 0.00040 0.00040 3.14067 D18 -0.00168 0.00001 0.00001 0.00057 0.00058 -0.00110 D19 0.00032 -0.00001 0.00000 -0.00007 -0.00007 0.00025 D20 3.14156 0.00000 0.00000 0.00011 0.00011 -3.14152 D21 -3.14001 0.00000 -0.00002 -0.00036 -0.00037 -3.14038 D22 0.00159 0.00000 -0.00001 -0.00034 -0.00035 0.00124 D23 -0.00006 0.00000 -0.00001 0.00011 0.00010 0.00004 D24 3.14154 0.00000 0.00000 0.00013 0.00013 -3.14152 D25 -0.00039 0.00000 0.00001 0.00001 0.00002 -0.00036 D26 -3.14159 0.00000 0.00001 -0.00015 -0.00014 3.14145 D27 3.14158 0.00000 0.00001 -0.00018 -0.00017 3.14141 D28 0.00037 -0.00001 0.00001 -0.00034 -0.00033 0.00004 D29 0.00019 0.00000 -0.00001 0.00001 0.00000 0.00019 D30 -3.14150 0.00000 -0.00002 0.00003 0.00002 -3.14148 D31 3.14138 0.00001 -0.00001 0.00018 0.00017 3.14156 D32 -0.00030 0.00001 -0.00001 0.00020 0.00018 -0.00012 D33 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D34 -3.14155 0.00000 0.00000 0.00003 0.00002 -3.14152 D35 -3.14144 0.00000 0.00000 0.00000 0.00001 -3.14143 D36 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D37 -0.00013 0.00000 0.00001 -0.00009 -0.00007 -0.00020 D38 3.14146 0.00000 0.00000 -0.00010 -0.00010 3.14136 D39 3.14148 0.00000 0.00001 -0.00009 -0.00008 3.14140 D40 -0.00012 0.00000 0.00000 -0.00011 -0.00011 -0.00023 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009897 0.001800 NO RMS Displacement 0.001685 0.001200 NO Predicted change in Energy=-5.791476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:28:07 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 0.061751 0.020850 0.006849 2 47 0 0.009684 -0.165739 2.812435 3 47 0 2.477147 0.005818 1.463670 4 47 0 2.394706 -0.548495 4.337779 5 47 0 -0.043047 -0.351243 5.643274 6 47 0 -2.430614 0.024067 4.285241 7 47 0 -2.406217 -0.149834 1.362365 8 7 0 0.103498 0.175277 -2.318900 9 6 0 -1.051179 0.124159 -3.036115 10 6 0 -1.067010 0.214879 -4.437997 11 6 0 0.153521 0.364163 -5.123389 12 6 0 1.348544 0.417282 -4.381336 13 6 0 1.282710 0.319384 -2.981335 14 1 0 0.172772 0.437102 -6.207357 15 1 0 -1.967131 0.008563 -2.464915 16 1 0 -2.011626 0.169382 -4.970756 17 1 0 2.311439 0.531637 -4.869158 18 1 0 2.177581 0.355122 -2.367716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812266 0.000000 3 Ag 2.820761 2.817263 0.000000 4 Ag 4.952150 2.856835 2.928236 0.000000 5 Ag 5.649666 2.837400 4.893665 2.772339 0.000000 6 Ag 4.951417 2.856613 5.661070 4.859455 2.772289 7 Ag 2.820890 2.817718 4.886894 5.662233 4.894009 8 N 2.331243 5.143509 4.468865 7.077065 7.980909 9 C 3.241745 5.951050 5.719366 8.167062 8.750664 10 C 4.590033 7.339816 6.887266 9.464696 10.148941 11 C 5.142530 7.954796 6.994068 9.765733 10.792194 12 C 4.590115 7.340490 5.967171 8.834599 10.149874 13 C 3.241775 5.951782 4.613358 7.453803 8.751643 14 H 6.229121 9.041386 8.021272 10.821658 11.878784 15 H 3.197832 5.638138 5.931728 8.100160 8.341120 16 H 5.394210 8.048358 7.847144 10.323756 10.807589 17 H 5.394205 8.049303 6.356780 9.270454 10.808992 18 H 3.197973 5.639595 3.858920 6.769588 8.343026 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928146 0.000000 8 N 7.075257 4.467223 0.000000 9 C 7.450846 4.610621 1.360254 0.000000 10 C 8.831234 5.964117 2.421205 1.404904 0.000000 11 C 9.762977 6.991527 2.811288 2.421903 1.407745 12 C 9.462885 6.885488 2.421229 2.766625 2.424682 13 C 8.165728 5.718049 1.360194 2.342680 2.766581 14 H 10.818633 8.018502 3.897878 3.413615 2.171884 15 H 6.766067 3.855640 2.082456 1.085634 2.178494 16 H 9.266614 6.353426 3.392068 2.160403 1.085450 17 H 10.322195 7.845544 3.392022 3.851401 3.420550 18 H 8.099808 5.931246 2.082437 3.305297 3.851377 11 12 13 14 15 11 C 0.000000 12 C 1.407673 0.000000 13 C 2.421872 1.404962 0.000000 14 H 1.086590 2.171909 3.413654 0.000000 15 H 3.419225 3.851418 3.305263 4.332286 0.000000 16 H 2.179243 3.420470 3.851356 2.524372 2.511390 17 H 2.179287 1.085456 2.160373 2.524601 4.935601 18 H 3.419157 2.178493 1.085634 4.332300 4.160311 16 17 18 16 H 0.000000 17 H 4.339406 0.000000 18 H 4.935562 2.511233 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 2.097700 -0.001309 -0.000812 2 47 0 -0.714565 -0.000034 -0.001637 3 47 0 0.686906 -2.438078 0.168033 4 47 0 -2.218566 -2.421133 -0.195980 5 47 0 -3.551964 0.001551 0.000280 6 47 0 -2.215420 2.422302 0.198265 7 47 0 0.689542 2.437167 -0.169179 8 7 0 4.428944 -0.000963 -0.000428 9 6 0 5.120254 1.162099 -0.140667 10 6 0 6.524553 1.203183 -0.144264 11 6 0 7.240229 -0.000128 0.002687 12 6 0 6.525000 -1.203817 0.148025 13 6 0 5.120631 -1.163537 0.141408 14 1 0 8.326819 0.000276 0.003820 15 1 0 4.526225 2.064108 -0.250710 16 1 0 7.036004 2.153678 -0.259058 17 1 0 7.036613 -2.154080 0.264076 18 1 0 4.526966 -2.065952 0.250079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925108 0.0872018 0.0602399 Leave Link 202 at Wed Jul 16 14:28:18 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 1826.2942822653 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 14:28:29 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= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:28:46 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:28:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 Leave Link 401 at Wed Jul 16 14:29:08 2008, MaxMem= 1009254400 cpu: 2.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86613274696 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613274696 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=7.23D-04 OVMax= 9.97D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614096100 Delta-E= -0.000008214031 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614096100 IErMin= 2 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=9.50D-05 DE=-8.21D-06 OVMax= 1.69D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614109028 Delta-E= -0.000000129289 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614109028 IErMin= 3 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.227D+00 0.796D+00 Coeff: -0.236D-01 0.227D+00 0.796D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.55D-05 DE=-1.29D-07 OVMax= 6.29D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614109328 Delta-E= -0.000000002998 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614109328 IErMin= 4 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.446D-01 0.436D+00 0.525D+00 Coeff: -0.575D-02 0.446D-01 0.436D+00 0.525D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=1.43D-05 DE=-3.00D-09 OVMax= 3.12D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614109550 Delta-E= -0.000000002222 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614109550 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-03-0.273D-02 0.145D+00 0.287D+00 0.571D+00 Coeff: -0.437D-03-0.273D-02 0.145D+00 0.287D+00 0.571D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=5.89D-06 DE=-2.22D-09 OVMax= 1.73D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614109571 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614109571 IErMin= 6 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-03-0.116D-01 0.446D-02 0.784D-01 0.388D+00 0.539D+00 Coeff: 0.914D-03-0.116D-01 0.446D-02 0.784D-01 0.388D+00 0.539D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=1.89D-06 DE=-2.10D-10 OVMax= 7.25D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614109579 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614109579 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.625D-02-0.808D-02 0.223D-01 0.174D+00 0.296D+00 Coeff-Com: 0.521D+00 Coeff: 0.539D-03-0.625D-02-0.808D-02 0.223D-01 0.174D+00 0.296D+00 Coeff: 0.521D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=5.40D-07 DE=-8.05D-11 OVMax= 3.31D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614109581 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614109581 IErMin= 8 ErrMin= 6.82D-08 ErrMax= 6.82D-08 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-04-0.688D-03-0.442D-02-0.504D-02 0.479D-02 0.356D-01 Coeff-Com: 0.274D+00 0.696D+00 Coeff: 0.790D-04-0.688D-03-0.442D-02-0.504D-02 0.479D-02 0.356D-01 Coeff: 0.274D+00 0.696D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=4.26D-07 DE=-1.77D-11 OVMax= 3.13D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.86614109581 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.86614109581 IErMin= 9 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 8.64D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.127D-02-0.692D-03-0.997D-02-0.458D-01-0.590D-01 Coeff-Com: 0.460D-01 0.477D+00 0.591D+00 Coeff: -0.944D-04 0.127D-02-0.692D-03-0.997D-02-0.458D-01-0.590D-01 Coeff: 0.460D-01 0.477D+00 0.591D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=2.28D-07 DE= 9.09D-13 OVMax= 2.02D-06 SCF Done: E(UB+HF-LYP) = -1268.86614110 A.U. after 9 cycles Convg = 0.8327D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691279119D+02 PE=-6.422223179094D+03 EE= 2.702493627821D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:31:51 2008, MaxMem= 1009254400 cpu: 605.7 (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= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:32:13 2008, MaxMem= 1009254400 cpu: 43.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 14:32:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:33:37 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.27675473D+00-4.37577787D-04 1.73947081D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000870 -0.000008250 0.000010222 2 47 -0.000008356 0.000015426 -0.000016513 3 47 -0.000004246 -0.000002571 -0.000004915 4 47 -0.000011907 -0.000003138 -0.000007495 5 47 -0.000000501 0.000001289 0.000004019 6 47 0.000010105 -0.000005288 -0.000005243 7 47 0.000013551 -0.000002477 0.000006570 8 7 -0.000022183 0.000021042 0.000014685 9 6 0.000015175 -0.000026097 0.000015394 10 6 0.000029493 0.000027961 -0.000030111 11 6 -0.000034148 -0.000012697 0.000008239 12 6 0.000008722 -0.000005139 0.000021379 13 6 0.000011685 -0.000003268 -0.000021679 14 1 0.000006098 0.000003924 0.000000043 15 1 -0.000002497 0.000009344 -0.000002068 16 1 -0.000008403 -0.000012925 0.000008338 17 1 -0.000002039 0.000004385 -0.000001499 18 1 0.000000321 -0.000001522 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034148 RMS 0.000013147 Leave Link 716 at Wed Jul 16 14:33:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024030 RMS 0.000005711 Search for a local minimum. Step number 34 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 32 33 34 Trust test= 1.43D+00 RLast= 8.54D-03 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00031 0.00079 0.00143 0.00328 0.00565 Eigenvalues --- 0.00854 0.01576 0.01955 0.02001 0.02003 Eigenvalues --- 0.02096 0.02225 0.02468 0.02640 0.03197 Eigenvalues --- 0.03910 0.05180 0.06036 0.06679 0.07260 Eigenvalues --- 0.07903 0.08580 0.09248 0.09544 0.10599 Eigenvalues --- 0.11668 0.12573 0.15884 0.15991 0.16003 Eigenvalues --- 0.16019 0.16091 0.21548 0.22014 0.23010 Eigenvalues --- 0.23419 0.24812 0.30926 0.35013 0.35176 Eigenvalues --- 0.35348 0.35658 0.36350 0.42628 0.43496 Eigenvalues --- 0.46335 0.49303 0.521801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.24264990D-08. Quartic linear search produced a step of 0.85948. Iteration 1 RMS(Cart)= 0.00098537 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31441 -0.00001 -0.00015 -0.00008 -0.00023 5.31418 R2 5.33047 -0.00001 -0.00005 -0.00018 -0.00023 5.33024 R3 5.33071 -0.00001 0.00031 -0.00018 0.00012 5.33083 R4 4.40541 -0.00001 0.00008 -0.00013 -0.00005 4.40537 R5 5.32386 0.00000 -0.00006 0.00019 0.00014 5.32399 R6 5.39864 -0.00001 -0.00013 -0.00004 -0.00017 5.39847 R7 5.36191 0.00001 0.00031 0.00005 0.00036 5.36227 R8 5.39822 -0.00001 -0.00010 0.00010 0.00000 5.39822 R9 5.32472 -0.00001 -0.00020 -0.00013 -0.00032 5.32439 R10 5.53356 0.00000 0.00026 -0.00016 0.00010 5.53367 R11 5.23896 0.00000 0.00016 -0.00012 0.00004 5.23900 R12 5.23887 0.00000 -0.00001 -0.00009 -0.00009 5.23877 R13 5.53339 0.00000 0.00020 -0.00013 0.00007 5.53346 R14 2.57051 -0.00001 -0.00001 -0.00002 -0.00003 2.57047 R15 2.57039 0.00001 0.00000 0.00002 0.00002 2.57041 R16 2.65488 0.00001 0.00002 0.00002 0.00004 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66025 -0.00002 -0.00004 -0.00003 -0.00008 2.66018 R19 2.05120 0.00000 0.00001 0.00001 0.00001 2.05122 R20 2.66012 0.00001 0.00001 0.00002 0.00003 2.66015 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65499 -0.00002 -0.00001 -0.00002 -0.00003 2.65496 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09516 0.00000 -0.00005 0.00007 0.00002 2.09518 A2 2.09470 -0.00001 0.00008 -0.00021 -0.00012 2.09458 A3 2.09332 0.00000 -0.00003 0.00013 0.00010 2.09342 A4 2.12480 0.00000 -0.00011 -0.00005 -0.00016 2.12464 A5 2.12441 0.00000 0.00011 0.00011 0.00023 2.12463 A6 2.09197 0.00000 -0.00005 0.00004 -0.00001 2.09197 A7 3.00719 0.00001 -0.00053 0.00115 0.00062 3.00781 A8 2.09927 0.00000 0.00012 -0.00007 0.00005 2.09932 A9 2.03398 0.00000 -0.00001 -0.00006 -0.00007 2.03391 A10 3.00977 -0.00001 -0.00126 0.00023 -0.00103 3.00875 A11 2.09194 0.00000 -0.00007 0.00003 -0.00004 2.09190 A12 2.07581 0.00000 -0.00026 0.00002 -0.00024 2.07557 A13 2.06404 0.00000 -0.00010 0.00021 0.00010 2.06414 A14 2.13678 0.00000 -0.00014 0.00002 -0.00011 2.13667 A15 2.06435 0.00000 -0.00009 0.00007 -0.00002 2.06433 A16 2.07528 0.00000 -0.00013 0.00021 0.00008 2.07536 A17 2.10404 0.00000 0.00001 0.00001 0.00001 2.10406 A18 2.10413 0.00000 -0.00001 0.00000 -0.00001 2.10413 A19 2.07501 0.00000 0.00000 -0.00001 0.00000 2.07500 A20 2.13326 0.00000 -0.00001 0.00001 0.00000 2.13326 A21 2.02949 0.00000 0.00001 0.00001 0.00002 2.02951 A22 2.12044 0.00000 0.00000 -0.00002 -0.00002 2.12041 A23 2.07476 0.00000 0.00001 0.00000 0.00001 2.07477 A24 2.09078 -0.00001 -0.00007 -0.00005 -0.00012 2.09066 A25 2.11765 0.00001 0.00006 0.00005 0.00011 2.11776 A26 2.07531 0.00000 0.00000 0.00000 -0.00001 2.07531 A27 2.10386 0.00001 0.00002 0.00003 0.00006 2.10392 A28 2.10401 -0.00001 -0.00002 -0.00003 -0.00005 2.10396 A29 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A30 2.11782 0.00000 0.00000 -0.00002 -0.00002 2.11780 A31 2.09063 0.00000 0.00000 0.00001 0.00001 2.09064 A32 2.13330 0.00000 0.00000 0.00000 -0.00001 2.13329 A33 2.02954 0.00000 0.00001 -0.00001 0.00001 2.02955 A34 2.12035 0.00000 -0.00001 0.00001 0.00000 2.12035 A35 3.14166 0.00000 -0.00005 -0.00002 -0.00007 3.14159 A36 3.14257 -0.00001 -0.00036 -0.00045 -0.00080 3.14176 A37 3.14218 0.00000 -0.00001 -0.00006 -0.00008 3.14211 A38 3.14123 0.00001 -0.00144 0.00098 -0.00046 3.14077 D1 2.94152 -0.00001 -0.00335 0.00093 -0.00242 2.93910 D2 -0.20122 0.00000 -0.00249 0.00076 -0.00173 -0.20296 D3 -0.20261 0.00000 -0.00199 0.00162 -0.00036 -0.20298 D4 2.93782 0.00001 -0.00113 0.00145 0.00033 2.93815 D5 0.14196 0.00000 0.00155 -0.00057 0.00098 0.14294 D6 -3.00007 0.00000 0.00228 -0.00094 0.00134 -2.99873 D7 0.14285 0.00000 0.00041 -0.00097 -0.00057 0.14228 D8 -2.99830 0.00000 -0.00033 -0.00061 -0.00094 -2.99924 D9 3.09077 0.00000 -0.00176 0.00048 -0.00127 3.08950 D10 -0.05201 0.00000 -0.00134 0.00061 -0.00073 -0.05275 D11 -0.05127 0.00000 -0.00102 0.00012 -0.00091 -0.05217 D12 3.08913 0.00000 -0.00061 0.00024 -0.00037 3.08877 D13 -0.28753 0.00000 -0.00259 0.00131 -0.00128 -0.28882 D14 0.14088 0.00000 0.00164 -0.00045 0.00119 0.14207 D15 0.14378 0.00000 0.00034 -0.00109 -0.00076 0.14302 D16 -0.28936 0.00000 -0.00140 0.00182 0.00042 -0.28895 D17 3.14067 0.00000 0.00034 0.00006 0.00041 3.14107 D18 -0.00110 0.00001 0.00050 0.00014 0.00064 -0.00046 D19 0.00025 0.00000 -0.00006 -0.00006 -0.00012 0.00012 D20 -3.14152 0.00000 0.00009 0.00002 0.00011 -3.14141 D21 -3.14038 0.00000 -0.00032 -0.00006 -0.00038 -3.14077 D22 0.00124 0.00000 -0.00030 -0.00007 -0.00036 0.00088 D23 0.00004 0.00000 0.00009 0.00006 0.00015 0.00019 D24 -3.14152 0.00000 0.00011 0.00006 0.00017 -3.14135 D25 -0.00036 0.00000 0.00002 0.00005 0.00007 -0.00030 D26 3.14145 0.00000 -0.00012 -0.00007 -0.00019 3.14126 D27 3.14141 0.00000 -0.00014 -0.00003 -0.00018 3.14123 D28 0.00004 -0.00001 -0.00029 -0.00015 -0.00044 -0.00040 D29 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D30 -3.14148 0.00000 0.00001 0.00002 0.00004 -3.14145 D31 3.14156 0.00000 0.00015 0.00009 0.00024 -3.14139 D32 -0.00012 0.00001 0.00016 0.00014 0.00030 0.00018 D33 0.00008 0.00000 0.00002 0.00003 0.00005 0.00013 D34 -3.14152 0.00000 0.00002 0.00006 0.00008 -3.14144 D35 -3.14143 0.00000 0.00001 -0.00002 -0.00002 -3.14145 D36 0.00015 0.00000 0.00001 0.00001 0.00002 0.00017 D37 -0.00020 0.00000 -0.00006 -0.00004 -0.00011 -0.00031 D38 3.14136 0.00000 -0.00009 -0.00004 -0.00013 3.14123 D39 3.14140 0.00000 -0.00007 -0.00008 -0.00014 3.14126 D40 -0.00023 0.00000 -0.00009 -0.00007 -0.00016 -0.00039 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005032 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-4.644606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:33:59 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 0.061604 0.022127 0.006928 2 47 0 0.009591 -0.164597 2.812382 3 47 0 2.477073 0.006052 1.463386 4 47 0 2.394369 -0.551158 4.336983 5 47 0 -0.042881 -0.352532 5.643256 6 47 0 -2.430465 0.024137 4.285731 7 47 0 -2.406341 -0.147890 1.362706 8 7 0 0.103422 0.176130 -2.318822 9 6 0 -1.051138 0.124040 -3.036122 10 6 0 -1.066868 0.214000 -4.438078 11 6 0 0.153627 0.363452 -5.123415 12 6 0 1.348564 0.417535 -4.381258 13 6 0 1.282649 0.320338 -2.981230 14 1 0 0.173007 0.435854 -6.207417 15 1 0 -1.967122 0.008508 -2.464965 16 1 0 -2.011458 0.167541 -4.970815 17 1 0 2.311440 0.532131 -4.869059 18 1 0 2.177456 0.356708 -2.367553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812142 0.000000 3 Ag 2.820641 2.817335 0.000000 4 Ag 4.951750 2.856746 2.928291 0.000000 5 Ag 5.649733 2.837591 4.893881 2.772362 0.000000 6 Ag 4.951623 2.856616 5.661262 4.859281 2.772239 7 Ag 2.820956 2.817547 4.886877 5.661781 4.893969 8 N 2.331219 5.143361 4.468584 7.076520 7.980951 9 C 3.241718 5.950921 5.719070 8.166400 8.750732 10 C 4.590027 7.339705 6.886947 9.464002 10.149030 11 C 5.142508 7.954650 6.993717 9.765068 10.792240 12 C 4.590076 7.340313 5.966801 8.834014 10.149878 13 C 3.241755 5.951620 4.613029 7.453300 8.751660 14 H 6.229099 9.041241 8.020890 10.820953 11.878831 15 H 3.197838 5.638063 5.931510 8.099526 8.341241 16 H 5.394132 8.048175 7.846778 10.322933 10.807603 17 H 5.394174 8.049129 6.356418 9.269930 10.808988 18 H 3.197958 5.639426 3.858604 6.769201 8.343020 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928182 0.000000 8 N 7.075579 4.467387 0.000000 9 C 7.451313 4.610880 1.360235 0.000000 10 C 8.831777 5.964415 2.421210 1.404927 0.000000 11 C 9.763436 6.991757 2.811289 2.421893 1.407704 12 C 9.463220 6.885647 2.421218 2.766604 2.424658 13 C 8.166008 5.718187 1.360205 2.342671 2.766577 14 H 10.819138 8.018763 3.897880 3.413630 2.171882 15 H 6.766596 3.855961 2.082452 1.085632 2.178499 16 H 9.267134 6.353654 3.392028 2.160357 1.085457 17 H 10.322495 7.845685 3.392018 3.851380 3.420515 18 H 8.099983 5.931328 2.082451 3.305289 3.851374 11 12 13 14 15 11 C 0.000000 12 C 1.407691 0.000000 13 C 2.421880 1.404945 0.000000 14 H 1.086591 2.171895 3.413639 0.000000 15 H 3.419198 3.851397 3.305266 4.332289 0.000000 16 H 2.179280 3.420500 3.851355 2.524493 2.511283 17 H 2.179291 1.085455 2.160362 2.524553 4.935580 18 H 3.419167 2.178479 1.085634 4.332279 4.160320 16 17 18 16 H 0.000000 17 H 4.339439 0.000000 18 H 4.935561 2.511226 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 2.097670 -0.000992 -0.000094 2 47 0 -0.714472 -0.000019 -0.000438 3 47 0 0.687421 -2.437918 0.169043 4 47 0 -2.217820 -2.421218 -0.197266 5 47 0 -3.552062 0.000969 -0.000305 6 47 0 -2.216102 2.421981 0.197737 7 47 0 0.689046 2.437286 -0.168509 8 7 0 4.428889 -0.000529 -0.000646 9 6 0 5.120090 1.162380 -0.142507 10 6 0 6.524408 1.203457 -0.147191 11 6 0 7.240178 0.000313 0.000286 12 6 0 6.525045 -1.203255 0.147261 13 6 0 5.120688 -1.162995 0.141636 14 1 0 8.326769 0.000663 0.000646 15 1 0 4.526003 2.064325 -0.252744 16 1 0 7.035665 2.153885 -0.263462 17 1 0 7.036760 -2.153396 0.263847 18 1 0 4.527110 -2.065329 0.251456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925182 0.0872014 0.0602413 Leave Link 202 at Wed Jul 16 14:34:10 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 1826.3052109685 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 14:34:21 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= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 14:34:38 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:34:49 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= 0.7574 Leave Link 401 at Wed Jul 16 14:35:00 2008, MaxMem= 1009254400 cpu: 2.0 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86613864875 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613864875 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 3.36D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.76D-04 OVMax= 5.31D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614111173 Delta-E= -0.000002462981 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614111173 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-01 0.109D+01 Coeff: -0.949D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=5.25D-05 DE=-2.46D-06 OVMax= 6.27D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.86614114899 Delta-E= -0.000000037257 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614114899 IErMin= 3 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-01 0.339D+00 0.694D+00 Coeff: -0.335D-01 0.339D+00 0.694D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=2.20D-05 DE=-3.73D-08 OVMax= 5.68D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614115142 Delta-E= -0.000000002436 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614115142 IErMin= 4 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 7.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-02 0.646D-01 0.405D+00 0.538D+00 Coeff: -0.775D-02 0.646D-01 0.405D+00 0.538D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=1.39D-05 DE=-2.44D-09 OVMax= 2.58D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614115271 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614115271 IErMin= 5 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.485D-02 0.168D+00 0.310D+00 0.519D+00 Coeff: -0.135D-02 0.485D-02 0.168D+00 0.310D+00 0.519D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=5.60D-06 DE=-1.29D-09 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614115287 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614115287 IErMin= 6 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 5.32D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-03-0.986D-02 0.224D-01 0.773D-01 0.306D+00 0.604D+00 Coeff: 0.647D-03-0.986D-02 0.224D-01 0.773D-01 0.306D+00 0.604D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.21D-06 DE=-1.60D-10 OVMax= 6.10D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614115290 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614115290 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.705D-02-0.433D-02 0.153D-01 0.144D+00 0.387D+00 Coeff-Com: 0.465D+00 Coeff: 0.574D-03-0.705D-02-0.433D-02 0.153D-01 0.144D+00 0.387D+00 Coeff: 0.465D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.96D-07 DE=-2.64D-11 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614115290 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.86614115290 IErMin= 8 ErrMin= 4.00D-08 ErrMax= 4.00D-08 EMaxC= 1.00D-01 BMatC= 4.60D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.206D-02-0.351D-02-0.745D-03 0.331D-01 0.112D+00 Coeff-Com: 0.181D+00 0.681D+00 Coeff: 0.183D-03-0.206D-02-0.351D-02-0.745D-03 0.331D-01 0.112D+00 Coeff: 0.181D+00 0.681D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=3.53D-07 DE= 2.27D-12 OVMax= 2.27D-06 SCF Done: E(UB+HF-LYP) = -1268.86614115 A.U. after 8 cycles Convg = 0.8821D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691783065D+02 PE=-6.422245023087D+03 EE= 2.702504492659D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:36:48 2008, MaxMem= 1009254400 cpu: 3774.5 (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= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:37:56 2008, MaxMem= 1009254400 cpu: 38.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 15:38:24 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 15:41:11 2008, MaxMem= 1009254400 cpu: 239.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.27684454D+00-1.58474944D-04 2.76112758D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000008174 -0.000006764 0.000004096 2 47 -0.000002461 0.000005634 -0.000002526 3 47 -0.000000453 -0.000001288 0.000001633 4 47 -0.000011005 -0.000000210 -0.000006219 5 47 0.000003786 0.000000848 -0.000003909 6 47 0.000006557 -0.000001988 -0.000007108 7 47 0.000010120 -0.000000713 0.000002504 8 7 -0.000013281 0.000005928 0.000016055 9 6 0.000012427 0.000001539 0.000001462 10 6 -0.000003028 -0.000002859 -0.000001647 11 6 -0.000004694 -0.000001267 -0.000001516 12 6 0.000002431 -0.000001686 0.000010365 13 6 0.000009830 -0.000000650 -0.000013791 14 1 0.000001710 0.000000712 0.000000180 15 1 -0.000001888 0.000000171 -0.000000651 16 1 0.000000231 0.000000288 0.000001018 17 1 -0.000000732 0.000000346 -0.000001407 18 1 -0.000001375 0.000001960 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016055 RMS 0.000005564 Leave Link 716 at Wed Jul 16 15:41:38 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011177 RMS 0.000002861 Search for a local minimum. Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 32 33 34 35 Trust test= 1.23D+00 RLast= 4.94D-03 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00032 0.00079 0.00133 0.00326 0.00515 Eigenvalues --- 0.00802 0.01548 0.01955 0.01996 0.02003 Eigenvalues --- 0.02089 0.02225 0.02430 0.02647 0.03124 Eigenvalues --- 0.03952 0.04760 0.05710 0.06594 0.07254 Eigenvalues --- 0.07899 0.08566 0.09251 0.09403 0.10591 Eigenvalues --- 0.11669 0.12467 0.15812 0.15993 0.16003 Eigenvalues --- 0.16022 0.16248 0.21547 0.22008 0.22965 Eigenvalues --- 0.23399 0.24812 0.30958 0.35013 0.35177 Eigenvalues --- 0.35348 0.35710 0.36345 0.42602 0.43416 Eigenvalues --- 0.46241 0.48894 0.523391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.24332719D-08. Quartic linear search produced a step of 0.38328. Iteration 1 RMS(Cart)= 0.00063463 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31418 -0.00001 -0.00009 -0.00016 -0.00025 5.31393 R2 5.33024 0.00000 -0.00009 -0.00001 -0.00010 5.33014 R3 5.33083 -0.00001 0.00005 -0.00010 -0.00006 5.33078 R4 4.40537 -0.00001 -0.00002 -0.00016 -0.00018 4.40519 R5 5.32399 0.00000 0.00005 -0.00011 -0.00006 5.32393 R6 5.39847 -0.00001 -0.00006 -0.00006 -0.00013 5.39834 R7 5.36227 0.00000 0.00014 -0.00004 0.00010 5.36237 R8 5.39822 -0.00001 0.00000 -0.00017 -0.00017 5.39805 R9 5.32439 0.00000 -0.00012 -0.00004 -0.00016 5.32423 R10 5.53367 0.00000 0.00004 -0.00008 -0.00004 5.53363 R11 5.23900 -0.00001 0.00002 -0.00009 -0.00007 5.23893 R12 5.23877 0.00000 -0.00004 -0.00008 -0.00012 5.23866 R13 5.53346 0.00000 0.00003 -0.00011 -0.00008 5.53338 R14 2.57047 -0.00001 -0.00001 -0.00001 -0.00002 2.57045 R15 2.57041 0.00001 0.00001 0.00002 0.00003 2.57044 R16 2.65493 0.00000 0.00002 0.00000 0.00002 2.65495 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66018 0.00000 -0.00003 0.00000 -0.00003 2.66015 R19 2.05122 0.00000 0.00001 0.00000 0.00000 2.05122 R20 2.66015 0.00000 0.00001 0.00001 0.00002 2.66017 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65496 -0.00001 -0.00001 -0.00001 -0.00003 2.65493 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09518 0.00000 0.00001 0.00002 0.00002 2.09521 A2 2.09458 0.00000 -0.00005 -0.00003 -0.00008 2.09450 A3 2.09342 0.00000 0.00004 0.00002 0.00006 2.09348 A4 2.12464 0.00000 -0.00006 0.00004 -0.00002 2.12462 A5 2.12463 0.00000 0.00009 -0.00004 0.00005 2.12468 A6 2.09197 0.00000 0.00000 -0.00003 -0.00003 2.09194 A7 3.00781 0.00000 0.00024 -0.00013 0.00011 3.00792 A8 2.09932 0.00000 0.00002 0.00003 0.00005 2.09937 A9 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03389 A10 3.00875 0.00000 -0.00039 -0.00005 -0.00045 3.00830 A11 2.09190 0.00000 -0.00002 0.00000 -0.00002 2.09188 A12 2.07557 0.00000 -0.00009 0.00000 -0.00009 2.07548 A13 2.06414 0.00000 0.00004 -0.00002 0.00002 2.06416 A14 2.13667 0.00000 -0.00004 -0.00003 -0.00007 2.13660 A15 2.06433 0.00000 -0.00001 0.00004 0.00003 2.06436 A16 2.07536 0.00000 0.00003 -0.00008 -0.00005 2.07532 A17 2.10406 0.00000 0.00000 0.00002 0.00002 2.10408 A18 2.10413 0.00000 0.00000 -0.00001 -0.00001 2.10411 A19 2.07500 0.00000 0.00000 -0.00001 -0.00001 2.07499 A20 2.13326 0.00000 0.00000 0.00001 0.00001 2.13327 A21 2.02951 0.00000 0.00001 0.00000 0.00001 2.02952 A22 2.12041 0.00000 -0.00001 -0.00002 -0.00003 2.12039 A23 2.07477 0.00000 0.00000 -0.00001 -0.00001 2.07476 A24 2.09066 0.00000 -0.00005 0.00000 -0.00004 2.09062 A25 2.11776 0.00000 0.00004 0.00000 0.00005 2.11781 A26 2.07531 0.00000 0.00000 0.00000 0.00000 2.07530 A27 2.10392 0.00000 0.00002 0.00001 0.00003 2.10395 A28 2.10396 0.00000 -0.00002 -0.00001 -0.00003 2.10393 A29 2.07474 0.00000 0.00000 0.00000 0.00001 2.07475 A30 2.11780 0.00000 -0.00001 -0.00001 -0.00002 2.11778 A31 2.09064 0.00000 0.00000 0.00001 0.00001 2.09065 A32 2.13329 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02954 A34 2.12035 0.00000 0.00000 0.00002 0.00002 2.12036 A35 3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14157 A36 3.14176 0.00000 -0.00031 0.00022 -0.00009 3.14167 A37 3.14211 0.00000 -0.00003 -0.00003 -0.00006 3.14205 A38 3.14077 0.00000 -0.00018 0.00010 -0.00007 3.14070 D1 2.93910 0.00000 -0.00093 -0.00048 -0.00141 2.93770 D2 -0.20296 0.00000 -0.00066 -0.00036 -0.00102 -0.20398 D3 -0.20298 0.00000 -0.00014 -0.00076 -0.00090 -0.20388 D4 2.93815 0.00000 0.00012 -0.00064 -0.00052 2.93763 D5 0.14294 0.00000 0.00037 -0.00025 0.00013 0.14307 D6 -2.99873 0.00000 0.00052 -0.00015 0.00037 -2.99836 D7 0.14228 0.00000 -0.00022 0.00044 0.00022 0.14250 D8 -2.99924 0.00000 -0.00036 0.00034 -0.00002 -2.99926 D9 3.08950 0.00000 -0.00049 -0.00058 -0.00107 3.08843 D10 -0.05275 0.00000 -0.00028 -0.00043 -0.00071 -0.05346 D11 -0.05217 0.00000 -0.00035 -0.00048 -0.00083 -0.05300 D12 3.08877 0.00000 -0.00014 -0.00033 -0.00048 3.08829 D13 -0.28882 0.00000 -0.00049 -0.00005 -0.00055 -0.28936 D14 0.14207 0.00000 0.00046 0.00016 0.00062 0.14269 D15 0.14302 0.00000 -0.00029 0.00004 -0.00026 0.14276 D16 -0.28895 0.00000 0.00016 -0.00033 -0.00018 -0.28912 D17 3.14107 0.00000 0.00016 0.00017 0.00032 3.14140 D18 -0.00046 0.00000 0.00024 0.00014 0.00039 -0.00007 D19 0.00012 0.00000 -0.00005 0.00003 -0.00002 0.00010 D20 -3.14141 0.00000 0.00004 0.00000 0.00004 -3.14137 D21 -3.14077 0.00000 -0.00015 -0.00016 -0.00030 -3.14107 D22 0.00088 0.00000 -0.00014 -0.00016 -0.00030 0.00058 D23 0.00019 0.00000 0.00006 -0.00001 0.00004 0.00023 D24 -3.14135 0.00000 0.00006 -0.00002 0.00004 -3.14131 D25 -0.00030 0.00000 0.00003 -0.00003 0.00000 -0.00030 D26 3.14126 0.00000 -0.00007 0.00001 -0.00007 3.14119 D27 3.14123 0.00000 -0.00007 0.00000 -0.00007 3.14117 D28 -0.00040 0.00000 -0.00017 0.00003 -0.00013 -0.00053 D29 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00017 D30 -3.14145 0.00000 0.00001 0.00001 0.00003 -3.14142 D31 -3.14139 0.00000 0.00009 -0.00002 0.00007 -3.14132 D32 0.00018 0.00000 0.00011 -0.00002 0.00009 0.00028 D33 0.00013 0.00000 0.00002 0.00000 0.00002 0.00014 D34 -3.14144 0.00000 0.00003 -0.00001 0.00003 -3.14142 D35 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D36 0.00017 0.00000 0.00001 0.00000 0.00000 0.00017 D37 -0.00031 0.00000 -0.00004 0.00000 -0.00004 -0.00035 D38 3.14123 0.00000 -0.00005 0.00001 -0.00004 3.14118 D39 3.14126 0.00000 -0.00005 0.00001 -0.00005 3.14121 D40 -0.00039 0.00000 -0.00006 0.00001 -0.00005 -0.00044 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.233727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:44:12 2008, MaxMem= 1009254400 cpu: 11.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.061473 0.022535 0.006929 2 47 0 0.009570 -0.164341 2.812242 3 47 0 2.477023 0.005331 1.463137 4 47 0 2.394155 -0.552838 4.336524 5 47 0 -0.042741 -0.352696 5.643144 6 47 0 -2.430203 0.024970 4.285809 7 47 0 -2.406411 -0.146966 1.362820 8 7 0 0.103332 0.176567 -2.318724 9 6 0 -1.051127 0.123788 -3.036112 10 6 0 -1.066782 0.213363 -4.438102 11 6 0 0.153694 0.363156 -5.123366 12 6 0 1.348550 0.417950 -4.381112 13 6 0 1.282568 0.321080 -2.981079 14 1 0 0.173169 0.435301 -6.207385 15 1 0 -1.967128 0.008076 -2.465016 16 1 0 -2.011326 0.166285 -4.970869 17 1 0 2.311409 0.532854 -4.868875 18 1 0 2.177303 0.357958 -2.367328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812009 0.000000 3 Ag 2.820589 2.817303 0.000000 4 Ag 4.951550 2.856679 2.928271 0.000000 5 Ag 5.649652 2.837644 4.893858 2.772323 0.000000 6 Ag 4.951492 2.856525 5.661160 4.859102 2.772177 7 Ag 2.820926 2.817462 4.886839 5.661544 4.893918 8 N 2.331124 5.143133 4.468356 7.076173 7.980776 9 C 3.241640 5.950742 5.718839 8.165999 8.750620 10 C 4.589955 7.339529 6.886688 9.463573 10.148922 11 C 5.142418 7.954426 6.993420 9.764642 10.792070 12 C 4.589970 7.340046 5.966486 8.833623 10.149645 13 C 3.241665 5.951363 4.612752 7.452964 8.751436 14 H 6.229009 9.041017 8.020569 10.820499 11.878661 15 H 3.197804 5.637953 5.931347 8.099158 8.341204 16 H 5.394037 8.047990 7.846504 10.322449 10.807495 17 H 5.394081 8.048857 6.356107 9.269571 10.808736 18 H 3.197865 5.639131 3.858321 6.768914 8.342738 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928138 0.000000 8 N 7.075425 4.467354 0.000000 9 C 7.451318 4.610933 1.360222 0.000000 10 C 8.831820 5.964490 2.421216 1.404936 0.000000 11 C 9.763374 6.991779 2.811294 2.421884 1.407689 12 C 9.463030 6.885610 2.421215 2.766588 2.424652 13 C 8.165783 5.718137 1.360219 2.342666 2.766580 14 H 10.819105 8.018807 3.897885 3.413636 2.171887 15 H 6.766710 3.856078 2.082449 1.085633 2.178494 16 H 9.267228 6.353726 3.392014 2.160341 1.085458 17 H 10.322261 7.845636 3.392023 3.851364 3.420499 18 H 8.099644 5.931222 2.082456 3.305278 3.851377 11 12 13 14 15 11 C 0.000000 12 C 1.407702 0.000000 13 C 2.421884 1.404931 0.000000 14 H 1.086591 2.171887 3.413629 0.000000 15 H 3.419180 3.851382 3.305271 4.332287 0.000000 16 H 2.179295 3.420515 3.851359 2.524551 2.511231 17 H 2.179288 1.085455 2.160356 2.524519 4.935566 18 H 3.419176 2.178476 1.085634 4.332271 4.160321 16 17 18 16 H 0.000000 17 H 4.339449 0.000000 18 H 4.935563 2.511237 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 2.097606 -0.000832 0.000208 2 47 0 -0.714403 -0.000007 -0.000135 3 47 0 0.687573 -2.437828 0.169248 4 47 0 -2.217545 -2.421179 -0.197882 5 47 0 -3.552046 0.000767 -0.000255 6 47 0 -2.216227 2.421788 0.197768 7 47 0 0.688863 2.437320 -0.168566 8 7 0 4.428730 -0.000379 -0.000439 9 6 0 5.119952 1.162357 -0.143486 10 6 0 6.524280 1.203361 -0.148648 11 6 0 7.240023 0.000315 -0.000394 12 6 0 6.524862 -1.203099 0.147811 13 6 0 5.120519 -1.162778 0.142572 14 1 0 8.326614 0.000575 -0.000349 15 1 0 4.525897 2.064262 -0.254230 16 1 0 7.035508 2.153681 -0.265941 17 1 0 7.036579 -2.153158 0.265051 18 1 0 4.526918 -2.064986 0.253290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925265 0.0872046 0.0602445 Leave Link 202 at Wed Jul 16 15:44:47 2008, MaxMem= 1009254400 cpu: 1.3 (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 1826.3398867784 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 15:45:16 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 15:46:10 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:46:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7574 Leave Link 401 at Wed Jul 16 15:47:37 2008, MaxMem= 1009254400 cpu: 3.4 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86613976896 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613976896 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=3.00D-04 OVMax= 4.16D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614114659 Delta-E= -0.000001377628 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614114659 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-01 0.110D+01 Coeff: -0.996D-01 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.91D-05 DE=-1.38D-06 OVMax= 5.75D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.86614116768 Delta-E= -0.000000021094 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614116768 IErMin= 3 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.317D+00 0.715D+00 Coeff: -0.320D-01 0.317D+00 0.715D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=9.98D-06 DE=-2.11D-08 OVMax= 1.94D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614116825 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614116825 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.541D-01 0.426D+00 0.527D+00 Coeff: -0.671D-02 0.541D-01 0.426D+00 0.527D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=5.19D-06 DE=-5.69D-10 OVMax= 1.39D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614116876 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614116876 IErMin= 5 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.737D-03 0.146D+00 0.263D+00 0.591D+00 Coeff: -0.794D-03 0.737D-03 0.146D+00 0.263D+00 0.591D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=2.47D-06 DE=-5.13D-10 OVMax= 6.43D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.86614116878 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614116878 IErMin= 6 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.981D-02 0.109D-01 0.597D-01 0.365D+00 0.573D+00 Coeff: 0.729D-03-0.981D-02 0.109D-01 0.597D-01 0.365D+00 0.573D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.01D-06 DE=-2.23D-11 OVMax= 2.70D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614116880 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614116880 IErMin= 7 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.643D-02-0.387D-02 0.182D-01 0.195D+00 0.366D+00 Coeff-Com: 0.430D+00 Coeff: 0.531D-03-0.643D-02-0.387D-02 0.182D-01 0.195D+00 0.366D+00 Coeff: 0.430D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=2.90D-07 DE=-1.55D-11 OVMax= 7.73D-07 SCF Done: E(UB+HF-LYP) = -1268.86614117 A.U. after 7 cycles Convg = 0.8221D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691987349D+02 PE=-6.422314184929D+03 EE= 2.702538958247D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 16:29:42 2008, MaxMem= 1009254400 cpu: 2718.9 (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= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 16:30:50 2008, MaxMem= 1009254400 cpu: 45.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 16:31:19 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 16:34:07 2008, MaxMem= 1009254400 cpu: 239.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.27697130D+00-9.97547492D-05-1.10829474D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000009208 -0.000005758 0.000001309 2 47 0.000000166 0.000002486 0.000005235 3 47 0.000004146 -0.000000194 0.000002279 4 47 -0.000006076 0.000000221 -0.000004987 5 47 0.000004951 -0.000000182 -0.000002509 6 47 -0.000000335 0.000000080 -0.000005583 7 47 0.000004741 -0.000000365 -0.000000171 8 7 -0.000001692 0.000001335 0.000006892 9 6 0.000004280 0.000008009 -0.000003970 10 6 -0.000011841 -0.000010721 0.000008644 11 6 0.000007685 0.000002180 -0.000003881 12 6 -0.000000886 0.000000306 0.000000761 13 6 0.000003423 0.000000033 -0.000002890 14 1 -0.000000810 -0.000000758 0.000000092 15 1 -0.000000485 -0.000002496 0.000000311 16 1 0.000002993 0.000004459 -0.000001924 17 1 0.000000121 -0.000000890 -0.000000487 18 1 -0.000001173 0.000002256 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011841 RMS 0.000004198 Leave Link 716 at Wed Jul 16 16:34:36 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007356 RMS 0.000001817 Search for a local minimum. Step number 36 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 27 29 30 31 32 33 34 35 36 Trust test= 1.29D+00 RLast= 2.94D-03 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00030 0.00077 0.00133 0.00317 0.00502 Eigenvalues --- 0.00729 0.01555 0.01963 0.01982 0.02005 Eigenvalues --- 0.02065 0.02230 0.02435 0.02649 0.03077 Eigenvalues --- 0.03757 0.04053 0.05622 0.06568 0.07252 Eigenvalues --- 0.08038 0.08705 0.09186 0.09430 0.10598 Eigenvalues --- 0.11689 0.12319 0.15928 0.15996 0.16005 Eigenvalues --- 0.16026 0.16782 0.21472 0.22015 0.22889 Eigenvalues --- 0.23365 0.24812 0.31026 0.35014 0.35178 Eigenvalues --- 0.35349 0.35813 0.36359 0.42660 0.43342 Eigenvalues --- 0.46704 0.49289 0.523141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.39786. Iteration 1 RMS(Cart)= 0.00021470 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31393 0.00000 -0.00010 -0.00003 -0.00013 5.31379 R2 5.33014 0.00000 -0.00004 0.00001 -0.00003 5.33011 R3 5.33078 -0.00001 -0.00002 -0.00006 -0.00009 5.33069 R4 4.40519 0.00000 -0.00007 -0.00003 -0.00010 4.40509 R5 5.32393 0.00000 -0.00002 0.00003 0.00001 5.32394 R6 5.39834 0.00000 -0.00005 -0.00004 -0.00009 5.39825 R7 5.36237 0.00000 0.00004 -0.00008 -0.00004 5.36233 R8 5.39805 0.00000 -0.00007 0.00000 -0.00007 5.39798 R9 5.32423 0.00000 -0.00006 0.00001 -0.00005 5.32418 R10 5.53363 0.00000 -0.00002 -0.00006 -0.00008 5.53355 R11 5.23893 0.00000 -0.00003 -0.00002 -0.00005 5.23888 R12 5.23866 0.00000 -0.00005 0.00002 -0.00003 5.23863 R13 5.53338 0.00000 -0.00003 -0.00008 -0.00011 5.53327 R14 2.57045 0.00000 -0.00001 0.00000 -0.00001 2.57044 R15 2.57044 0.00000 0.00001 0.00000 0.00001 2.57045 R16 2.65495 0.00000 0.00001 -0.00001 0.00000 2.65494 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66015 0.00001 -0.00001 0.00001 0.00000 2.66015 R19 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R20 2.66017 0.00000 0.00001 0.00000 0.00001 2.66018 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65493 0.00000 -0.00001 0.00000 -0.00001 2.65492 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09521 0.00000 0.00001 0.00002 0.00003 2.09524 A2 2.09450 0.00000 -0.00003 -0.00004 -0.00007 2.09443 A3 2.09348 0.00000 0.00002 0.00002 0.00004 2.09352 A4 2.12462 0.00000 -0.00001 -0.00001 -0.00002 2.12460 A5 2.12468 0.00000 0.00002 -0.00001 0.00001 2.12469 A6 2.09194 0.00000 -0.00001 0.00000 -0.00001 2.09192 A7 3.00792 0.00000 0.00004 0.00007 0.00011 3.00803 A8 2.09937 0.00000 0.00002 -0.00001 0.00001 2.09938 A9 2.03389 0.00000 -0.00001 0.00002 0.00001 2.03389 A10 3.00830 0.00000 -0.00018 0.00007 -0.00011 3.00820 A11 2.09188 0.00000 -0.00001 0.00001 0.00001 2.09189 A12 2.07548 0.00000 -0.00004 -0.00002 -0.00005 2.07542 A13 2.06416 0.00000 0.00001 0.00001 0.00002 2.06417 A14 2.13660 0.00000 -0.00003 0.00001 -0.00002 2.13658 A15 2.06436 0.00000 0.00001 0.00001 0.00002 2.06438 A16 2.07532 0.00000 -0.00002 0.00002 0.00001 2.07532 A17 2.10408 0.00000 0.00001 0.00000 0.00001 2.10409 A18 2.10411 0.00000 -0.00001 0.00000 0.00000 2.10411 A19 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 A20 2.13327 0.00000 0.00001 0.00000 0.00001 2.13328 A21 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 A22 2.12039 0.00000 -0.00001 0.00000 -0.00001 2.12038 A23 2.07476 0.00000 0.00000 0.00000 -0.00001 2.07476 A24 2.09062 0.00000 -0.00002 0.00002 0.00001 2.09062 A25 2.11781 0.00000 0.00002 -0.00002 0.00000 2.11781 A26 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A27 2.10395 0.00000 0.00001 -0.00001 0.00001 2.10396 A28 2.10393 0.00000 -0.00001 0.00001 -0.00001 2.10393 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07476 A30 2.11778 0.00000 -0.00001 0.00000 -0.00001 2.11777 A31 2.09065 0.00000 0.00000 0.00000 0.00001 2.09066 A32 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A34 2.12036 0.00000 0.00001 0.00000 0.00001 2.12038 A35 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 A36 3.14167 0.00000 -0.00004 -0.00002 -0.00005 3.14162 A37 3.14205 0.00000 -0.00002 -0.00002 -0.00004 3.14200 A38 3.14070 0.00000 -0.00003 0.00018 0.00016 3.14086 D1 2.93770 0.00000 -0.00056 0.00012 -0.00044 2.93725 D2 -0.20398 0.00000 -0.00041 0.00011 -0.00029 -0.20428 D3 -0.20388 0.00000 -0.00036 0.00015 -0.00021 -0.20408 D4 2.93763 0.00000 -0.00021 0.00015 -0.00006 2.93758 D5 0.14307 0.00000 0.00005 0.00008 0.00013 0.14320 D6 -2.99836 0.00000 0.00015 -0.00010 0.00005 -2.99832 D7 0.14250 0.00000 0.00009 -0.00023 -0.00015 0.14235 D8 -2.99926 0.00000 -0.00001 -0.00005 -0.00006 -2.99932 D9 3.08843 0.00000 -0.00042 0.00012 -0.00031 3.08812 D10 -0.05346 0.00000 -0.00028 0.00017 -0.00012 -0.05358 D11 -0.05300 0.00000 -0.00033 -0.00007 -0.00039 -0.05339 D12 3.08829 0.00000 -0.00019 -0.00001 -0.00020 3.08809 D13 -0.28936 0.00000 -0.00022 0.00001 -0.00020 -0.28957 D14 0.14269 0.00000 0.00025 0.00006 0.00030 0.14299 D15 0.14276 0.00000 -0.00010 -0.00020 -0.00030 0.14246 D16 -0.28912 0.00000 -0.00007 0.00029 0.00022 -0.28890 D17 3.14140 0.00000 0.00013 0.00008 0.00021 -3.14158 D18 -0.00007 0.00000 0.00015 0.00003 0.00019 0.00011 D19 0.00010 0.00000 -0.00001 0.00003 0.00002 0.00012 D20 -3.14137 0.00000 0.00002 -0.00002 0.00000 -3.14137 D21 -3.14107 0.00000 -0.00012 -0.00008 -0.00020 -3.14127 D22 0.00058 0.00000 -0.00012 -0.00008 -0.00020 0.00038 D23 0.00023 0.00000 0.00002 -0.00003 -0.00001 0.00021 D24 -3.14131 0.00000 0.00002 -0.00003 -0.00001 -3.14132 D25 -0.00030 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D26 3.14119 0.00000 -0.00003 0.00004 0.00001 3.14120 D27 3.14117 0.00000 -0.00003 0.00004 0.00001 3.14118 D28 -0.00053 0.00000 -0.00005 0.00009 0.00003 -0.00050 D29 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D30 -3.14142 0.00000 0.00001 -0.00001 0.00000 -3.14142 D31 -3.14132 0.00000 0.00003 -0.00006 -0.00003 -3.14135 D32 0.00028 0.00000 0.00004 -0.00006 -0.00002 0.00026 D33 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 D34 -3.14142 0.00000 0.00001 0.00000 0.00001 -3.14141 D35 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D36 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D37 -0.00035 0.00000 -0.00002 0.00002 0.00000 -0.00035 D38 3.14118 0.00000 -0.00002 0.00002 0.00000 3.14118 D39 3.14121 0.00000 -0.00002 0.00002 0.00001 3.14121 D40 -0.00044 0.00000 -0.00002 0.00002 0.00000 -0.00044 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.737256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.812 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8206 -DE/DX = 0.0 ! ! R3 R(1,7) 2.8209 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3311 -DE/DX = 0.0 ! ! R5 R(2,3) 2.8173 -DE/DX = 0.0 ! ! R6 R(2,4) 2.8567 -DE/DX = 0.0 ! ! R7 R(2,5) 2.8376 -DE/DX = 0.0 ! ! R8 R(2,6) 2.8565 -DE/DX = 0.0 ! ! R9 R(2,7) 2.8175 -DE/DX = 0.0 ! ! R10 R(3,4) 2.9283 -DE/DX = 0.0 ! ! R11 R(4,5) 2.7723 -DE/DX = 0.0 ! ! R12 R(5,6) 2.7722 -DE/DX = 0.0 ! ! R13 R(6,7) 2.9281 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3602 -DE/DX = 0.0 ! ! R15 R(8,13) 1.3602 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4049 -DE/DX = 0.0 ! ! R17 R(9,15) 1.0856 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4077 -DE/DX = 0.0 ! ! R19 R(10,16) 1.0855 -DE/DX = 0.0 ! ! R20 R(11,12) 1.4077 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0866 -DE/DX = 0.0 ! ! R22 R(12,13) 1.4049 -DE/DX = 0.0 ! ! R23 R(12,17) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,18) 1.0856 -DE/DX = 0.0 ! ! A1 A(3,1,7) 120.0465 -DE/DX = 0.0 ! ! A2 A(3,1,8) 120.0061 -DE/DX = 0.0 ! ! A3 A(7,1,8) 119.9475 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7319 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7351 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8591 -DE/DX = 0.0 ! ! A7 A(3,2,6) 172.3411 -DE/DX = 0.0 ! ! A8 A(3,2,7) 120.2849 -DE/DX = 0.0 ! ! A9 A(4,2,6) 116.533 -DE/DX = 0.0 ! ! A10 A(4,2,7) 172.363 -DE/DX = 0.0 ! ! A11 A(5,2,7) 119.856 -DE/DX = 0.0 ! ! A12 A(1,3,4) 118.9161 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2676 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.418 -DE/DX = 0.0 ! ! A15 A(5,6,7) 118.2793 -DE/DX = 0.0 ! ! A16 A(1,7,6) 118.907 -DE/DX = 0.0 ! ! A17 A(1,8,9) 120.5549 -DE/DX = 0.0 ! ! A18 A(1,8,13) 120.5568 -DE/DX = 0.0 ! ! A19 A(9,8,13) 118.8884 -DE/DX = 0.0 ! ! A20 A(8,9,10) 122.2275 -DE/DX = 0.0 ! ! A21 A(8,9,15) 116.2832 -DE/DX = 0.0 ! ! A22 A(10,9,15) 121.4893 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.8752 -DE/DX = 0.0 ! ! A24 A(9,10,16) 119.7835 -DE/DX = 0.0 ! ! A25 A(11,10,16) 121.3413 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.9062 -DE/DX = 0.0 ! ! A27 A(10,11,14) 120.5475 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.5464 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.8746 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.3398 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.7856 -DE/DX = 0.0 ! ! A32 A(8,13,12) 122.2281 -DE/DX = 0.0 ! ! A33 A(8,13,18) 116.2839 -DE/DX = 0.0 ! ! A34 A(12,13,18) 121.4879 -DE/DX = 0.0 ! ! A35 L(1,2,5,-2,-1) 179.9987 -DE/DX = 0.0 ! ! A36 L(1,2,5,-1,-2) 180.0045 -DE/DX = 0.0 ! ! A37 L(2,1,8,4,-1) 180.026 -DE/DX = 0.0 ! ! A38 L(2,1,8,4,-2) 179.9488 -DE/DX = 0.0 ! ! D1 D(4,2,8,9) 168.3175 -DE/DX = 0.0 ! ! D2 D(4,2,8,13) -11.6873 -DE/DX = 0.0 ! ! D3 D(6,2,8,9) -11.6812 -DE/DX = 0.0 ! ! D4 D(6,2,8,13) 168.314 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) 8.1971 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) -171.7936 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 8.1645 -DE/DX = 0.0 ! ! D8 D(8,1,7,6) -171.8449 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 176.954 -DE/DX = 0.0 ! ! D10 D(3,1,8,13) -3.0632 -DE/DX = 0.0 ! ! D11 D(7,1,8,9) -3.0366 -DE/DX = 0.0 ! ! D12 D(7,1,8,13) 176.9461 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -16.5794 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 8.1755 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 8.1798 -DE/DX = 0.0 ! ! D16 D(5,6,7,1) -16.5654 -DE/DX = 0.0 ! ! D17 D(1,8,9,10) -180.0111 -DE/DX = 0.0 ! ! D18 D(1,8,9,15) -0.0042 -DE/DX = 0.0 ! ! D19 D(13,8,9,10) 0.0059 -DE/DX = 0.0 ! ! D20 D(13,8,9,15) -179.9872 -DE/DX = 0.0 ! ! D21 D(1,8,13,12) -179.97 -DE/DX = 0.0 ! ! D22 D(1,8,13,18) 0.0332 -DE/DX = 0.0 ! ! D23 D(9,8,13,12) 0.013 -DE/DX = 0.0 ! ! D24 D(9,8,13,18) -179.9838 -DE/DX = 0.0 ! ! D25 D(8,9,10,11) -0.0171 -DE/DX = 0.0 ! ! D26 D(8,9,10,16) 179.9769 -DE/DX = 0.0 ! ! D27 D(15,9,10,11) 179.9757 -DE/DX = 0.0 ! ! D28 D(15,9,10,16) -0.0303 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) 0.0095 -DE/DX = 0.0 ! ! D30 D(9,10,11,14) -179.9903 -DE/DX = 0.0 ! ! D31 D(16,10,11,12) -179.9844 -DE/DX = 0.0 ! ! D32 D(16,10,11,14) 0.0158 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0082 -DE/DX = 0.0 ! ! D34 D(10,11,12,17) -179.9899 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -179.992 -DE/DX = 0.0 ! ! D36 D(14,11,12,17) 0.0099 -DE/DX = 0.0 ! ! D37 D(11,12,13,8) -0.0201 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 179.9766 -DE/DX = 0.0 ! ! D39 D(17,12,13,8) 179.978 -DE/DX = 0.0 ! ! D40 D(17,12,13,18) -0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 14 8.888 Angstoms. Leave Link 103 at Wed Jul 16 16:36:35 2008, MaxMem= 1009254400 cpu: 8.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.061473 0.022535 0.006929 2 47 0 0.009570 -0.164341 2.812242 3 47 0 2.477023 0.005331 1.463137 4 47 0 2.394155 -0.552838 4.336524 5 47 0 -0.042741 -0.352696 5.643144 6 47 0 -2.430203 0.024970 4.285809 7 47 0 -2.406411 -0.146966 1.362820 8 7 0 0.103332 0.176567 -2.318724 9 6 0 -1.051127 0.123788 -3.036112 10 6 0 -1.066782 0.213363 -4.438102 11 6 0 0.153694 0.363156 -5.123366 12 6 0 1.348550 0.417950 -4.381112 13 6 0 1.282568 0.321080 -2.981079 14 1 0 0.173169 0.435301 -6.207385 15 1 0 -1.967128 0.008076 -2.465016 16 1 0 -2.011326 0.166285 -4.970869 17 1 0 2.311409 0.532854 -4.868875 18 1 0 2.177303 0.357958 -2.367328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812009 0.000000 3 Ag 2.820589 2.817303 0.000000 4 Ag 4.951550 2.856679 2.928271 0.000000 5 Ag 5.649652 2.837644 4.893858 2.772323 0.000000 6 Ag 4.951492 2.856525 5.661160 4.859102 2.772177 7 Ag 2.820926 2.817462 4.886839 5.661544 4.893918 8 N 2.331124 5.143133 4.468356 7.076173 7.980776 9 C 3.241640 5.950742 5.718839 8.165999 8.750620 10 C 4.589955 7.339529 6.886688 9.463573 10.148922 11 C 5.142418 7.954426 6.993420 9.764642 10.792070 12 C 4.589970 7.340046 5.966486 8.833623 10.149645 13 C 3.241665 5.951363 4.612752 7.452964 8.751436 14 H 6.229009 9.041017 8.020569 10.820499 11.878661 15 H 3.197804 5.637953 5.931347 8.099158 8.341204 16 H 5.394037 8.047990 7.846504 10.322449 10.807495 17 H 5.394081 8.048857 6.356107 9.269571 10.808736 18 H 3.197865 5.639131 3.858321 6.768914 8.342738 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928138 0.000000 8 N 7.075425 4.467354 0.000000 9 C 7.451318 4.610933 1.360222 0.000000 10 C 8.831820 5.964490 2.421216 1.404936 0.000000 11 C 9.763374 6.991779 2.811294 2.421884 1.407689 12 C 9.463030 6.885610 2.421215 2.766588 2.424652 13 C 8.165783 5.718137 1.360219 2.342666 2.766580 14 H 10.819105 8.018807 3.897885 3.413636 2.171887 15 H 6.766710 3.856078 2.082449 1.085633 2.178494 16 H 9.267228 6.353726 3.392014 2.160341 1.085458 17 H 10.322261 7.845636 3.392023 3.851364 3.420499 18 H 8.099644 5.931222 2.082456 3.305278 3.851377 11 12 13 14 15 11 C 0.000000 12 C 1.407702 0.000000 13 C 2.421884 1.404931 0.000000 14 H 1.086591 2.171887 3.413629 0.000000 15 H 3.419180 3.851382 3.305271 4.332287 0.000000 16 H 2.179295 3.420515 3.851359 2.524551 2.511231 17 H 2.179288 1.085455 2.160356 2.524519 4.935566 18 H 3.419176 2.178476 1.085634 4.332271 4.160321 16 17 18 16 H 0.000000 17 H 4.339449 0.000000 18 H 4.935563 2.511237 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 2.097606 -0.000832 0.000208 2 47 0 -0.714403 -0.000007 -0.000135 3 47 0 0.687573 -2.437828 0.169248 4 47 0 -2.217545 -2.421179 -0.197882 5 47 0 -3.552046 0.000767 -0.000255 6 47 0 -2.216227 2.421788 0.197768 7 47 0 0.688863 2.437320 -0.168566 8 7 0 4.428730 -0.000379 -0.000439 9 6 0 5.119952 1.162357 -0.143486 10 6 0 6.524280 1.203361 -0.148648 11 6 0 7.240023 0.000315 -0.000394 12 6 0 6.524862 -1.203099 0.147811 13 6 0 5.120519 -1.162778 0.142572 14 1 0 8.326614 0.000575 -0.000349 15 1 0 4.525897 2.064262 -0.254230 16 1 0 7.035508 2.153681 -0.265941 17 1 0 7.036579 -2.153158 0.265051 18 1 0 4.526918 -2.064986 0.253290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925265 0.0872046 0.0602445 Leave Link 202 at Wed Jul 16 16:37:06 2008, MaxMem= 1009254400 cpu: 1.0 (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 -- -14.39201 -10.27084 -10.27083 -10.25441 -10.24484 Alpha occ. eigenvalues -- -10.24483 -3.60405 -3.59417 -3.59077 -3.58733 Alpha occ. eigenvalues -- -3.58731 -3.58685 -3.58682 -2.24419 -2.24395 Alpha occ. eigenvalues -- -2.23878 -2.23372 -2.23273 -2.23153 -2.23094 Alpha occ. eigenvalues -- -2.23066 -2.22725 -2.22695 -2.22661 -2.22656 Alpha occ. eigenvalues -- -2.22634 -2.22622 -2.22616 -2.22495 -2.22485 Alpha occ. eigenvalues -- -2.22368 -2.22366 -2.22301 -2.22300 -0.99232 Alpha occ. eigenvalues -- -0.84529 -0.80618 -0.67360 -0.66857 -0.56982 Alpha occ. eigenvalues -- -0.52276 -0.50951 -0.47369 -0.45225 -0.43907 Alpha occ. eigenvalues -- -0.40649 -0.37228 -0.36808 -0.36200 -0.34959 Alpha occ. eigenvalues -- -0.34735 -0.34513 -0.34472 -0.34224 -0.33955 Alpha occ. eigenvalues -- -0.33465 -0.33191 -0.33107 -0.32982 -0.32966 Alpha occ. eigenvalues -- -0.32599 -0.32554 -0.32348 -0.32186 -0.31698 Alpha occ. eigenvalues -- -0.30851 -0.30764 -0.30701 -0.30633 -0.30573 Alpha occ. eigenvalues -- -0.30548 -0.30449 -0.30425 -0.30342 -0.30189 Alpha occ. eigenvalues -- -0.30082 -0.30044 -0.30009 -0.29957 -0.29654 Alpha occ. eigenvalues -- -0.29025 -0.28959 -0.28886 -0.27349 -0.25859 Alpha occ. eigenvalues -- -0.19923 -0.19538 -0.12816 Alpha virt. eigenvalues -- -0.08724 -0.07421 -0.06742 -0.05545 -0.04499 Alpha virt. eigenvalues -- -0.02993 -0.02020 -0.01188 -0.00293 -0.00242 Alpha virt. eigenvalues -- 0.00302 0.02992 0.03292 0.03679 0.04118 Alpha virt. eigenvalues -- 0.04218 0.04948 0.05260 0.05438 0.05776 Alpha virt. eigenvalues -- 0.06123 0.07259 0.07685 0.08496 0.08671 Alpha virt. eigenvalues -- 0.08701 0.09081 0.09863 0.10018 0.10724 Alpha virt. eigenvalues -- 0.10870 0.11350 0.12034 0.12086 0.12488 Alpha virt. eigenvalues -- 0.13282 0.14106 0.14311 0.14317 0.14645 Alpha virt. eigenvalues -- 0.15957 0.17609 0.17613 0.18484 0.18947 Alpha virt. eigenvalues -- 0.21254 0.21474 0.22431 0.22997 0.24438 Alpha virt. eigenvalues -- 0.24453 0.26552 0.27792 0.28851 0.29141 Alpha virt. eigenvalues -- 0.30403 0.32487 0.33596 0.34887 0.36109 Alpha virt. eigenvalues -- 0.36126 0.36491 0.38956 0.39191 0.40001 Alpha virt. eigenvalues -- 0.41310 0.41807 0.44092 0.44385 0.47828 Alpha virt. eigenvalues -- 0.49443 0.49725 0.50040 0.54068 0.54540 Alpha virt. eigenvalues -- 0.54847 0.55939 0.58909 0.58998 0.59942 Alpha virt. eigenvalues -- 0.61126 0.61428 0.62566 0.62654 0.66357 Alpha virt. eigenvalues -- 0.67421 0.67838 0.69292 0.69685 0.70974 Alpha virt. eigenvalues -- 0.73172 0.73972 0.74820 0.77624 0.77807 Alpha virt. eigenvalues -- 0.79676 0.81344 0.82468 0.83946 0.84390 Alpha virt. eigenvalues -- 0.84827 0.86649 0.86667 0.88975 0.89897 Alpha virt. eigenvalues -- 0.90049 0.90561 0.95988 0.99368 0.99454 Alpha virt. eigenvalues -- 1.02724 1.06474 1.06897 1.07608 1.10554 Alpha virt. eigenvalues -- 1.11540 1.12953 1.15648 1.18706 1.18962 Alpha virt. eigenvalues -- 1.21082 1.38331 1.43284 1.53745 1.60401 Alpha virt. eigenvalues -- 1.66017 1.74571 1.81297 2.08145 2.87120 Beta occ. eigenvalues -- -14.39204 -10.27076 -10.27075 -10.25440 -10.24484 Beta occ. eigenvalues -- -10.24482 -3.60291 -3.59423 -3.59083 -3.58699 Beta occ. eigenvalues -- -3.58696 -3.58653 -3.58651 -2.24260 -2.24236 Beta occ. eigenvalues -- -2.23839 -2.23362 -2.23286 -2.23163 -2.23103 Beta occ. eigenvalues -- -2.23051 -2.22737 -2.22679 -2.22648 -2.22643 Beta occ. eigenvalues -- -2.22618 -2.22606 -2.22599 -2.22478 -2.22467 Beta occ. eigenvalues -- -2.22342 -2.22341 -2.22278 -2.22277 -0.99230 Beta occ. eigenvalues -- -0.84528 -0.80609 -0.67352 -0.66850 -0.56971 Beta occ. eigenvalues -- -0.52271 -0.50943 -0.47358 -0.45223 -0.43906 Beta occ. eigenvalues -- -0.40643 -0.37228 -0.36615 -0.36147 -0.34936 Beta occ. eigenvalues -- -0.34669 -0.34430 -0.34347 -0.34170 -0.33817 Beta occ. eigenvalues -- -0.33454 -0.33069 -0.33015 -0.32886 -0.32849 Beta occ. eigenvalues -- -0.32488 -0.32488 -0.32294 -0.32081 -0.31623 Beta occ. eigenvalues -- -0.30777 -0.30712 -0.30627 -0.30578 -0.30494 Beta occ. eigenvalues -- -0.30484 -0.30437 -0.30363 -0.30225 -0.30082 Beta occ. eigenvalues -- -0.30007 -0.29967 -0.29938 -0.29913 -0.29595 Beta occ. eigenvalues -- -0.28937 -0.28901 -0.28654 -0.27249 -0.25624 Beta occ. eigenvalues -- -0.19212 -0.18771 Beta virt. eigenvalues -- -0.09224 -0.08500 -0.07419 -0.06266 -0.05544 Beta virt. eigenvalues -- -0.04339 -0.02209 -0.01219 -0.00933 -0.00090 Beta virt. eigenvalues -- -0.00039 0.00415 0.03266 0.03389 0.03942 Beta virt. eigenvalues -- 0.04170 0.04231 0.04932 0.05476 0.05501 Beta virt. eigenvalues -- 0.05997 0.06324 0.07362 0.07753 0.08603 Beta virt. eigenvalues -- 0.08706 0.08795 0.09093 0.09847 0.10102 Beta virt. eigenvalues -- 0.10815 0.11022 0.11363 0.12032 0.12138 Beta virt. eigenvalues -- 0.12749 0.13621 0.14142 0.14366 0.14622 Beta virt. eigenvalues -- 0.14669 0.16021 0.17647 0.17878 0.18596 Beta virt. eigenvalues -- 0.19138 0.21412 0.21574 0.22559 0.23066 Beta virt. eigenvalues -- 0.24646 0.24885 0.26650 0.27809 0.29066 Beta virt. eigenvalues -- 0.29161 0.30758 0.32483 0.33719 0.34885 Beta virt. eigenvalues -- 0.36122 0.36176 0.36549 0.38941 0.39236 Beta virt. eigenvalues -- 0.39987 0.41332 0.41803 0.44105 0.44493 Beta virt. eigenvalues -- 0.47892 0.49801 0.49937 0.50088 0.54421 Beta virt. eigenvalues -- 0.54709 0.54962 0.56074 0.59073 0.59190 Beta virt. eigenvalues -- 0.60125 0.61235 0.61606 0.62652 0.62864 Beta virt. eigenvalues -- 0.66707 0.67585 0.67874 0.69344 0.69934 Beta virt. eigenvalues -- 0.71317 0.73363 0.74244 0.74994 0.77691 Beta virt. eigenvalues -- 0.78065 0.79868 0.81504 0.82671 0.84055 Beta virt. eigenvalues -- 0.84698 0.85031 0.86791 0.86981 0.89118 Beta virt. eigenvalues -- 0.89993 0.90108 0.90678 0.96163 0.99644 Beta virt. eigenvalues -- 0.99725 1.02725 1.06481 1.07124 1.07648 Beta virt. eigenvalues -- 1.10637 1.11627 1.12943 1.15797 1.18724 Beta virt. eigenvalues -- 1.18996 1.21153 1.38299 1.43300 1.53891 Beta virt. eigenvalues -- 1.60580 1.66051 1.74647 1.81356 2.08293 Beta virt. eigenvalues -- 2.87142 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28886 -0.27349 -0.25859 -0.19923 -0.19538 1 1 Ag 1S 0.00000 0.00200 -0.00315 0.00000 -0.00270 2 2S -0.00005 -0.18798 0.11169 0.00037 -0.26171 3 3S 0.00006 -0.00491 0.02329 0.00000 0.02480 4 4PX 0.00004 0.02501 0.04661 0.00007 -0.05383 5 4PY -0.01885 0.00001 0.00000 0.04614 0.00005 6 4PZ 0.00160 -0.00001 -0.00001 -0.00219 0.00001 7 5PX -0.00004 -0.02480 -0.03988 -0.00007 0.05110 8 5PY 0.03504 0.00001 0.00001 -0.08823 -0.00009 9 5PZ -0.00352 0.00001 0.00000 0.00467 -0.00001 10 6PX -0.00002 -0.01712 -0.02047 0.00002 -0.01359 11 6PY 0.01048 -0.00010 -0.00004 -0.01939 0.00005 12 6PZ 0.00004 0.00000 0.00000 -0.00160 -0.00001 13 7D 0 -0.00006 -0.23556 0.02631 0.00003 -0.01751 14 7D+1 -0.00082 -0.00023 -0.00010 0.00336 0.00006 15 7D-1 0.00007 0.00787 0.01096 0.00002 -0.01184 16 7D+2 0.00023 0.53906 0.14919 0.00004 -0.11125 17 7D-2 0.15701 0.00008 0.00005 -0.12774 -0.00016 18 8D 0 -0.00003 -0.06685 0.00641 0.00000 0.00164 19 8D+1 -0.00029 -0.00007 -0.00003 0.00119 0.00002 20 8D-1 0.00002 0.00226 0.00332 0.00000 -0.00293 21 8D+2 0.00007 0.15177 0.04451 0.00002 -0.03786 22 8D-2 0.04411 0.00002 0.00002 -0.03867 -0.00005 23 2 Ag 1S 0.00000 0.00247 -0.00504 0.00000 -0.00022 24 2S 0.00003 -0.05150 0.31712 0.00005 -0.05032 25 3S 0.00008 0.04724 -0.08815 0.00001 -0.01093 26 4PX -0.00001 -0.00463 -0.00054 -0.00009 0.08970 27 4PY 0.00202 0.00001 0.00001 0.08165 0.00007 28 4PZ -0.00208 0.00000 -0.00001 0.00025 0.00001 29 5PX 0.00003 0.02026 0.01190 0.00014 -0.14471 30 5PY -0.00641 -0.00001 -0.00001 -0.13446 -0.00012 31 5PZ 0.00632 0.00001 0.00001 -0.00025 -0.00002 32 6PX -0.00005 -0.06588 -0.02245 0.00003 0.00086 33 6PY -0.00111 0.00006 0.00005 0.00552 0.00000 34 6PZ -0.00160 0.00000 -0.00002 -0.00018 0.00000 35 7D 0 0.00010 -0.00166 0.17073 0.00001 -0.00996 36 7D+1 0.00459 -0.00011 -0.00006 -0.01490 0.00001 37 7D-1 -0.00010 -0.01712 -0.00535 0.00006 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-0.00069 -0.00078 -0.00580 -0.00001 201 2S -0.00070 0.01294 0.01294 0.06711 0.00011 202 3S -0.00022 0.00869 0.00926 0.03265 0.00033 203 4PX -0.00580 0.06382 0.05373 0.14940 0.00009 204 4PY 0.00000 -0.00002 -0.00033 0.00011 0.00492 205 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 206 5PX 0.00112 -0.00082 -0.01054 0.00225 -0.00049 207 5PY 0.00003 -0.00042 -0.00067 0.00085 0.00848 208 5PZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 209 14 H 1S 0.00000 -0.00021 -0.00232 -0.00125 -0.00040 210 2S 0.00014 -0.00189 -0.00591 -0.01111 -0.00502 211 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 212 2S 0.00000 -0.00001 0.00010 0.00000 0.00002 213 16 H 1S 0.00000 0.00000 0.00010 0.00000 0.00001 214 2S 0.00000 0.00010 0.00110 0.00007 0.00086 215 17 H 1S -0.00230 0.03949 0.03169 0.02997 0.10130 216 2S -0.00007 0.00343 -0.01441 0.01501 0.06405 217 18 H 1S 0.00000 -0.00023 -0.00440 -0.00148 -0.00033 218 2S 0.00016 -0.00224 -0.01186 -0.01520 -0.00183 196 197 198 199 200 196 4PZ 0.49267 197 5PX 0.00000 0.03538 198 5PY 0.00000 0.00000 0.04938 199 5PZ 0.09470 0.00000 0.00000 0.06561 200 13 C 1S 0.00000 0.00452 -0.00007 0.00000 2.07789 201 2S 0.00000 -0.02400 0.00058 0.00001 -0.03828 202 3S 0.00001 -0.03187 0.00013 0.00000 -0.03171 203 4PX 0.00000 -0.00056 0.00029 0.00000 0.00000 204 4PY 0.00000 0.00032 -0.01328 0.00000 0.00000 205 4PZ 0.05561 0.00001 0.00000 0.03239 0.00000 206 5PX -0.00001 0.00065 0.00033 0.00001 0.00000 207 5PY 0.00000 -0.00004 -0.02802 0.00000 0.00000 208 5PZ 0.02924 0.00000 0.00000 0.02429 0.00000 209 14 H 1S -0.00001 -0.00231 0.00238 0.00004 0.00000 210 2S -0.00008 0.00103 0.00243 0.00004 0.00000 211 15 H 1S 0.00000 -0.00007 -0.00017 0.00000 0.00000 212 2S 0.00000 -0.00055 -0.00038 -0.00001 0.00000 213 16 H 1S 0.00000 0.00013 0.00040 0.00001 0.00000 214 2S 0.00001 0.00071 0.00066 0.00001 0.00000 215 17 H 1S 0.00154 0.00607 0.02549 0.00039 0.00000 216 2S 0.00097 0.00162 0.01192 0.00018 0.00020 217 18 H 1S -0.00001 -0.00112 -0.00336 -0.00005 -0.00239 218 2S -0.00003 0.00005 -0.00317 -0.00005 -0.00013 201 202 203 204 205 201 2S 0.39107 202 3S 0.23914 0.29559 203 4PX 0.00000 0.00000 0.58604 204 4PY 0.00000 0.00000 0.00000 0.57448 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.48746 206 5PX 0.00000 0.00000 0.03175 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.06316 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.08430 209 14 H 1S 0.00000 0.00010 0.00001 0.00000 0.00000 210 2S 0.00011 0.00127 0.00085 -0.00001 0.00000 211 15 H 1S 0.00000 0.00018 0.00000 0.00001 0.00000 212 2S 0.00018 0.00184 0.00008 0.00123 0.00002 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00001 0.00048 -0.00002 0.00012 0.00000 215 17 H 1S -0.00025 -0.00289 -0.00115 -0.00034 -0.00001 216 2S -0.00298 -0.01134 -0.00845 -0.00010 0.00000 217 18 H 1S 0.04092 0.03718 0.04100 0.09228 0.00139 218 2S 0.00532 -0.00522 0.02580 0.04709 0.00071 206 207 208 209 210 206 5PX 0.04176 207 5PY 0.00000 0.06383 208 5PZ 0.00000 0.00000 0.05285 209 14 H 1S 0.00049 -0.00010 0.00000 0.21041 210 2S 0.00179 -0.00049 -0.00001 0.08279 0.09847 211 15 H 1S 0.00019 0.00051 0.00001 0.00000 0.00000 212 2S 0.00058 0.00127 0.00002 0.00000 -0.00006 213 16 H 1S -0.00001 -0.00012 0.00000 -0.00001 -0.00032 214 2S -0.00017 0.00036 0.00001 -0.00029 -0.00096 215 17 H 1S 0.00266 -0.00257 -0.00004 -0.00001 -0.00032 216 2S 0.00893 0.00110 0.00002 -0.00029 -0.00096 217 18 H 1S 0.00290 0.02601 0.00040 0.00000 0.00000 218 2S -0.00078 0.01453 0.00023 0.00000 -0.00006 211 212 213 214 215 211 15 H 1S 0.21162 212 2S 0.08025 0.09469 213 16 H 1S -0.00001 -0.00005 0.20938 214 2S 0.00000 0.00158 0.08151 0.09649 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20939 216 2S 0.00000 0.00000 0.00000 -0.00008 0.08151 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 218 2S 0.00000 -0.00009 0.00000 0.00000 -0.00005 216 217 218 216 2S 0.09649 217 18 H 1S 0.00000 0.21162 218 2S 0.00158 0.08025 0.09469 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98529 0.99265 0.99265 0.00000 2 2S 0.61629 0.30599 0.31030 -0.00431 3 3S 0.04717 0.01051 0.03666 -0.02615 4 4PX 1.99922 0.99960 0.99962 -0.00002 5 4PY 1.99823 0.99922 0.99901 0.00021 6 4PZ 1.99793 0.99896 0.99896 0.00000 7 5PX 0.13830 0.06858 0.06972 -0.00113 8 5PY 0.17715 0.12888 0.04828 0.08060 9 5PZ 0.02288 0.01215 0.01073 0.00142 10 6PX 0.00719 0.00264 0.00455 -0.00192 11 6PY 0.00131 -0.01873 0.02004 -0.03877 12 6PZ 0.00387 0.00170 0.00217 -0.00046 13 7D 0 1.68267 0.84122 0.84145 -0.00023 14 7D+1 1.68753 0.84377 0.84377 0.00000 15 7D-1 1.69002 0.84435 0.84567 -0.00131 16 7D+2 1.65315 0.82503 0.82812 -0.00309 17 7D-2 1.67949 0.83990 0.83959 0.00031 18 8D 0 0.29303 0.14665 0.14637 0.00028 19 8D+1 0.29770 0.14886 0.14884 0.00002 20 8D-1 0.30084 0.15089 0.14994 0.00095 21 8D+2 0.28838 0.14464 0.14374 0.00090 22 8D-2 0.29705 0.14873 0.14832 0.00041 23 2 Ag 1S 1.98529 0.99264 0.99265 -0.00001 24 2S 0.63188 0.30922 0.32267 -0.01345 25 3S -0.12794 -0.06972 -0.05822 -0.01149 26 4PX 1.99887 0.99944 0.99943 0.00001 27 4PY 1.99884 0.99942 0.99942 0.00000 28 4PZ 1.99813 0.99908 0.99906 0.00002 29 5PX 0.25077 0.11990 0.13087 -0.01097 30 5PY 0.24417 0.11771 0.12646 -0.00875 31 5PZ 0.03292 0.01742 0.01551 0.00191 32 6PX 0.02878 0.01407 0.01470 -0.00063 33 6PY -0.02224 -0.01570 -0.00655 -0.00915 34 6PZ 0.00588 0.00290 0.00298 -0.00008 35 7D 0 1.69087 0.84578 0.84509 0.00070 36 7D+1 1.69199 0.84632 0.84568 0.00064 37 7D-1 1.69235 0.84646 0.84589 0.00056 38 7D+2 1.63835 0.81964 0.81870 0.00094 39 7D-2 1.66188 0.84311 0.81877 0.02435 40 8D 0 0.29017 0.14474 0.14543 -0.00069 41 8D+1 0.29537 0.14732 0.14804 -0.00072 42 8D-1 0.29484 0.14707 0.14778 -0.00071 43 8D+2 0.29754 0.14839 0.14915 -0.00075 44 8D-2 0.29015 0.14079 0.14936 -0.00856 45 3 Ag 1S 1.98764 0.99381 0.99383 -0.00002 46 2S 0.79412 0.45434 0.33979 0.11455 47 3S 0.23291 0.15621 0.07670 0.07951 48 4PX 1.99792 0.99895 0.99897 -0.00002 49 4PY 1.99771 0.99881 0.99889 -0.00008 50 4PZ 1.99783 0.99888 0.99894 -0.00006 51 5PX 0.10280 0.06839 0.03440 0.03399 52 5PY 0.05073 0.02588 0.02484 0.00104 53 5PZ 0.01757 0.00931 0.00826 0.00105 54 6PX 0.04219 0.03404 0.00815 0.02589 55 6PY 0.00655 0.00335 0.00321 0.00014 56 6PZ -0.00009 0.00034 -0.00043 0.00077 57 7D 0 1.68537 0.84178 0.84358 -0.00180 58 7D+1 1.68643 0.84220 0.84423 -0.00203 59 7D-1 1.68628 0.84227 0.84401 -0.00174 60 7D+2 1.67234 0.83507 0.83727 -0.00220 61 7D-2 1.66505 0.83145 0.83359 -0.00214 62 8D 0 0.29893 0.15035 0.14858 0.00178 63 8D+1 0.30471 0.15338 0.15133 0.00205 64 8D-1 0.30470 0.15323 0.15147 0.00176 65 8D+2 0.29953 0.15086 0.14867 0.00220 66 8D-2 0.29984 0.15099 0.14884 0.00215 67 4 Ag 1S 1.98804 0.99401 0.99403 -0.00002 68 2S 0.76437 0.44591 0.31846 0.12745 69 3S 0.23002 0.15805 0.07197 0.08608 70 4PX 1.99799 0.99897 0.99902 -0.00005 71 4PY 1.99772 0.99882 0.99890 -0.00009 72 4PZ 1.99783 0.99888 0.99895 -0.00007 73 5PX 0.11047 0.06819 0.04228 0.02590 74 5PY 0.05495 0.02769 0.02726 0.00043 75 5PZ 0.01765 0.00931 0.00834 0.00096 76 6PX 0.03159 0.02476 0.00683 0.01793 77 6PY 0.00382 0.00236 0.00146 0.00090 78 6PZ 0.00013 0.00042 -0.00028 0.00070 79 7D 0 1.68650 0.84226 0.84424 -0.00199 80 7D+1 1.68789 0.84291 0.84498 -0.00207 81 7D-1 1.68694 0.84252 0.84443 -0.00191 82 7D+2 1.67521 0.83645 0.83876 -0.00230 83 7D-2 1.66432 0.83098 0.83334 -0.00236 84 8D 0 0.29822 0.15007 0.14815 0.00192 85 8D+1 0.30333 0.15273 0.15060 0.00213 86 8D-1 0.30415 0.15304 0.15111 0.00192 87 8D+2 0.29865 0.15047 0.14817 0.00230 88 8D-2 0.29987 0.15108 0.14879 0.00229 89 5 Ag 1S 1.98734 0.99367 0.99367 0.00000 90 2S 0.72472 0.35325 0.37147 -0.01822 91 3S 0.15827 0.06029 0.09798 -0.03769 92 4PX 1.99772 0.99886 0.99886 0.00000 93 4PY 1.99803 0.99913 0.99889 0.00024 94 4PZ 1.99787 0.99894 0.99893 0.00001 95 5PX 0.04469 0.02183 0.02287 -0.00104 96 5PY 0.16735 0.12529 0.04205 0.08324 97 5PZ 0.01957 0.01055 0.00902 0.00153 98 6PX 0.00492 0.00206 0.00286 -0.00080 99 6PY -0.02565 -0.02935 0.00369 -0.03304 100 6PZ -0.00114 -0.00082 -0.00033 -0.00049 101 7D 0 1.68714 0.84355 0.84359 -0.00005 102 7D+1 1.68901 0.84461 0.84440 0.00020 103 7D-1 1.68858 0.84371 0.84487 -0.00117 104 7D+2 1.66157 0.82957 0.83200 -0.00243 105 7D-2 1.67849 0.83954 0.83896 0.00058 106 8D 0 0.29702 0.14855 0.14847 0.00008 107 8D+1 0.30285 0.15133 0.15152 -0.00018 108 8D-1 0.30173 0.15124 0.15049 0.00076 109 8D+2 0.29942 0.15015 0.14926 0.00089 110 8D-2 0.29664 0.14845 0.14819 0.00027 111 6 Ag 1S 1.98804 0.99401 0.99403 -0.00002 112 2S 0.76431 0.44580 0.31851 0.12729 113 3S 0.22990 0.15791 0.07198 0.08593 114 4PX 1.99799 0.99897 0.99902 -0.00005 115 4PY 1.99772 0.99882 0.99890 -0.00009 116 4PZ 1.99783 0.99888 0.99895 -0.00007 117 5PX 0.11057 0.06826 0.04231 0.02596 118 5PY 0.05494 0.02768 0.02726 0.00042 119 5PZ 0.01765 0.00931 0.00834 0.00096 120 6PX 0.03163 0.02479 0.00684 0.01795 121 6PY 0.00383 0.00237 0.00146 0.00091 122 6PZ 0.00013 0.00041 -0.00028 0.00070 123 7D 0 1.68650 0.84226 0.84424 -0.00198 124 7D+1 1.68789 0.84291 0.84498 -0.00207 125 7D-1 1.68694 0.84252 0.84443 -0.00191 126 7D+2 1.67520 0.83645 0.83875 -0.00230 127 7D-2 1.66433 0.83098 0.83334 -0.00236 128 8D 0 0.29822 0.15007 0.14815 0.00191 129 8D+1 0.30333 0.15273 0.15060 0.00213 130 8D-1 0.30415 0.15303 0.15111 0.00192 131 8D+2 0.29865 0.15047 0.14817 0.00230 132 8D-2 0.29986 0.15107 0.14879 0.00228 133 7 Ag 1S 1.98765 0.99381 0.99383 -0.00002 134 2S 0.79419 0.45445 0.33974 0.11471 135 3S 0.23302 0.15634 0.07668 0.07966 136 4PX 1.99792 0.99895 0.99897 -0.00002 137 4PY 1.99771 0.99881 0.99889 -0.00008 138 4PZ 1.99783 0.99888 0.99894 -0.00006 139 5PX 0.10274 0.06835 0.03439 0.03396 140 5PY 0.05073 0.02589 0.02484 0.00105 141 5PZ 0.01756 0.00931 0.00826 0.00105 142 6PX 0.04218 0.03403 0.00814 0.02589 143 6PY 0.00653 0.00333 0.00320 0.00013 144 6PZ -0.00009 0.00034 -0.00043 0.00077 145 7D 0 1.68537 0.84178 0.84358 -0.00180 146 7D+1 1.68643 0.84220 0.84423 -0.00203 147 7D-1 1.68628 0.84227 0.84401 -0.00174 148 7D+2 1.67234 0.83507 0.83727 -0.00220 149 7D-2 1.66505 0.83145 0.83359 -0.00214 150 8D 0 0.29893 0.15036 0.14858 0.00178 151 8D+1 0.30471 0.15338 0.15133 0.00205 152 8D-1 0.30470 0.15323 0.15147 0.00176 153 8D+2 0.29953 0.15086 0.14867 0.00220 154 8D-2 0.29984 0.15100 0.14885 0.00215 155 8 N 1S 1.99873 0.99937 0.99937 0.00000 156 2S 0.86175 0.43081 0.43094 -0.00013 157 3S 0.74957 0.37484 0.37473 0.00011 158 4PX 1.14653 0.57308 0.57346 -0.00038 159 4PY 0.95813 0.47903 0.47911 -0.00008 160 4PZ 0.86510 0.43246 0.43264 -0.00018 161 5PX 0.33832 0.16903 0.16929 -0.00026 162 5PY -0.08040 -0.03947 -0.04093 0.00146 163 5PZ 0.33522 0.16760 0.16762 -0.00001 164 9 C 1S 1.99814 0.99907 0.99907 0.00000 165 2S 0.76134 0.38096 0.38038 0.00058 166 3S 0.48469 0.24229 0.24240 -0.00011 167 4PX 0.93831 0.46947 0.46884 0.00063 168 4PY 0.90915 0.45503 0.45412 0.00091 169 4PZ 0.73296 0.36666 0.36631 0.00035 170 5PX 0.04318 0.02074 0.02244 -0.00170 171 5PY 0.10926 0.05436 0.05490 -0.00054 172 5PZ 0.20377 0.10181 0.10196 -0.00015 173 10 C 1S 1.99818 0.99909 0.99909 0.00000 174 2S 0.74855 0.37430 0.37425 0.00005 175 3S 0.51010 0.25503 0.25507 -0.00005 176 4PX 0.92520 0.46268 0.46252 0.00015 177 4PY 0.94746 0.47373 0.47373 0.00000 178 4PZ 0.74958 0.37473 0.37485 -0.00012 179 5PX -0.02473 -0.01242 -0.01231 -0.00011 180 5PY 0.08358 0.04179 0.04178 0.00001 181 5PZ 0.24411 0.12206 0.12205 0.00000 182 11 C 1S 1.99817 0.99909 0.99909 0.00000 183 2S 0.75534 0.37768 0.37766 0.00001 184 3S 0.50379 0.25190 0.25189 0.00001 185 4PX 0.96199 0.48100 0.48099 0.00001 186 4PY 0.92251 0.46133 0.46118 0.00015 187 4PZ 0.71184 0.35596 0.35588 0.00008 188 5PX 0.14344 0.07173 0.07171 0.00001 189 5PY -0.05700 -0.02850 -0.02850 0.00000 190 5PZ 0.22439 0.11221 0.11218 0.00003 191 12 C 1S 1.99818 0.99909 0.99909 0.00000 192 2S 0.74855 0.37430 0.37425 0.00005 193 3S 0.51010 0.25503 0.25507 -0.00005 194 4PX 0.92522 0.46269 0.46253 0.00015 195 4PY 0.94744 0.47372 0.47372 0.00000 196 4PZ 0.74958 0.37473 0.37485 -0.00012 197 5PX -0.02462 -0.01237 -0.01225 -0.00011 198 5PY 0.08347 0.04174 0.04173 0.00001 199 5PZ 0.24411 0.12206 0.12205 0.00000 200 13 C 1S 1.99814 0.99907 0.99907 0.00000 201 2S 0.76134 0.38095 0.38038 0.00057 202 3S 0.48468 0.24229 0.24240 -0.00011 203 4PX 0.93825 0.46944 0.46881 0.00062 204 4PY 0.90921 0.45506 0.45415 0.00091 205 4PZ 0.73297 0.36666 0.36631 0.00035 206 5PX 0.04316 0.02073 0.02243 -0.00170 207 5PY 0.10931 0.05439 0.05492 -0.00054 208 5PZ 0.20377 0.10181 0.10196 -0.00015 209 14 H 1S 0.52049 0.26024 0.26025 0.00000 210 2S 0.23448 0.11723 0.11725 -0.00001 211 15 H 1S 0.52046 0.26024 0.26022 0.00001 212 2S 0.22589 0.11347 0.11243 0.00104 213 16 H 1S 0.51896 0.25948 0.25948 0.00000 214 2S 0.24006 0.12004 0.12002 0.00002 215 17 H 1S 0.51897 0.25948 0.25948 0.00000 216 2S 0.24006 0.12004 0.12002 0.00002 217 18 H 1S 0.52046 0.26024 0.26022 0.00001 218 2S 0.22590 0.11347 0.11243 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.477920 0.057438 0.111388 0.020778 0.003522 0.020763 2 Ag 0.057438 18.442772 0.081590 0.066694 0.065209 0.066691 3 Ag 0.111388 0.081590 18.813830 0.115415 0.017338 0.002112 4 Ag 0.020778 0.066694 0.115415 18.777158 0.131777 -0.014322 5 Ag 0.003522 0.065209 0.017338 0.131777 18.608884 0.131832 6 Ag 0.020763 0.066691 0.002112 -0.014322 0.131832 18.777041 7 Ag 0.111242 0.081546 -0.006362 0.002120 0.017337 0.115449 8 N 0.078594 0.016724 -0.013678 -0.001105 0.000267 -0.001113 9 C -0.015040 -0.001885 -0.007008 -0.000209 -0.000012 0.000718 10 C 0.001298 0.001833 -0.000609 -0.000012 0.000009 -0.000120 11 C -0.005433 -0.000549 0.001029 0.000021 -0.000001 0.000021 12 C 0.001288 0.001831 -0.001890 -0.000119 0.000009 -0.000012 13 C -0.015008 -0.001894 0.009072 0.000714 -0.000012 -0.000209 14 H 0.000990 0.000084 -0.000175 -0.000001 0.000000 -0.000001 15 H 0.005519 -0.004433 0.001518 -0.000048 -0.000020 0.000805 16 H 0.001923 -0.000193 0.000342 0.000003 -0.000001 -0.000005 17 H 0.001929 -0.000192 -0.000587 -0.000006 -0.000001 0.000003 18 H 0.005569 -0.004428 0.007747 0.000799 -0.000021 -0.000048 7 8 9 10 11 12 1 Ag 0.111242 0.078594 -0.015040 0.001298 -0.005433 0.001288 2 Ag 0.081546 0.016724 -0.001885 0.001833 -0.000549 0.001831 3 Ag -0.006362 -0.013678 -0.007008 -0.000609 0.001029 -0.001890 4 Ag 0.002120 -0.001105 -0.000209 -0.000012 0.000021 -0.000119 5 Ag 0.017337 0.000267 -0.000012 0.000009 -0.000001 0.000009 6 Ag 0.115449 -0.001113 0.000718 -0.000120 0.000021 -0.000012 7 Ag 18.814093 -0.013782 0.009066 -0.001908 0.001036 -0.000617 8 N -0.013782 6.390645 0.442586 -0.046003 -0.033899 -0.046000 9 C 0.009066 0.442586 5.267765 0.452103 -0.070348 -0.023011 10 C -0.001908 -0.046003 0.452103 5.081852 0.522971 -0.056256 11 C 0.001036 -0.033899 -0.070348 0.522971 5.000840 0.522963 12 C -0.000617 -0.046000 -0.023011 -0.056256 0.522963 5.081893 13 C -0.006996 0.442608 -0.194741 -0.023008 -0.070346 0.452098 14 H -0.000177 -0.000135 0.004009 -0.024445 0.324086 -0.024450 15 H 0.007824 -0.024868 0.327227 -0.045128 0.004712 -0.001057 16 H -0.000581 0.003491 -0.017219 0.316350 -0.018669 0.004164 17 H 0.000343 0.003490 0.000672 0.004163 -0.018672 0.316348 18 H 0.001527 -0.024865 0.006136 -0.001057 0.004712 -0.045140 13 14 15 16 17 18 1 Ag -0.015008 0.000990 0.005519 0.001923 0.001929 0.005569 2 Ag -0.001894 0.000084 -0.004433 -0.000193 -0.000192 -0.004428 3 Ag 0.009072 -0.000175 0.001518 0.000342 -0.000587 0.007747 4 Ag 0.000714 -0.000001 -0.000048 0.000003 -0.000006 0.000799 5 Ag -0.000012 0.000000 -0.000020 -0.000001 -0.000001 -0.000021 6 Ag -0.000209 -0.000001 0.000805 -0.000005 0.000003 -0.000048 7 Ag -0.006996 -0.000177 0.007824 -0.000581 0.000343 0.001527 8 N 0.442608 -0.000135 -0.024868 0.003491 0.003490 -0.024865 9 C -0.194741 0.004009 0.327227 -0.017219 0.000672 0.006136 10 C -0.023008 -0.024445 -0.045128 0.316350 0.004163 -0.001057 11 C -0.070346 0.324086 0.004712 -0.018669 -0.018672 0.004712 12 C 0.452098 -0.024450 -0.001057 0.004164 0.316348 -0.045140 13 C 5.267717 0.004008 0.006135 0.000672 -0.017215 0.327242 14 H 0.004008 0.474467 -0.000066 -0.001582 -0.001583 -0.000066 15 H 0.006135 -0.000066 0.466805 0.001516 0.000002 -0.000094 16 H 0.000672 -0.001582 0.001516 0.468896 -0.000082 0.000002 17 H -0.017215 -0.001583 0.000002 -0.000082 0.468896 0.001517 18 H 0.327242 -0.000066 -0.000094 0.000002 0.001517 0.466823 Mulliken atomic charges: 1 1 Ag 0.135318 2 Ag 0.131161 3 Ag -0.131070 4 Ag -0.099657 5 Ag 0.023885 6 Ag -0.099603 7 Ag -0.131160 8 N -0.172958 9 C -0.180807 10 C -0.182034 11 C -0.164475 12 C -0.182042 13 C -0.180837 14 H 0.245036 15 H 0.253651 16 H 0.240975 17 H 0.240975 18 H 0.253643 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135318 2 Ag 0.131161 3 Ag -0.131070 4 Ag -0.099657 5 Ag 0.023885 6 Ag -0.099603 7 Ag -0.131160 8 N -0.172958 9 C 0.072844 10 C 0.058941 11 C 0.080561 12 C 0.058933 13 C 0.072806 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 -0.010060 -0.010763 0.012537 0.000698 0.001417 0.000689 2 Ag -0.010763 0.012623 -0.004903 -0.010170 -0.008917 -0.010142 3 Ag 0.012537 -0.004903 0.290420 -0.013647 0.000285 -0.002227 4 Ag 0.000698 -0.010170 -0.013647 0.290307 0.018618 -0.023526 5 Ag 0.001417 -0.008917 0.000285 0.018618 -0.037679 0.018697 6 Ag 0.000689 -0.010142 -0.002227 -0.023526 0.018697 0.289945 7 Ag 0.012443 -0.004932 -0.023487 -0.002227 0.000293 -0.013636 8 N 0.002653 0.000189 0.000340 0.000089 -0.000025 0.000089 9 C -0.001235 0.000014 0.001412 0.000059 -0.000010 -0.000190 10 C 0.000073 0.000010 -0.000296 -0.000008 0.000000 0.000021 11 C -0.000015 0.000001 -0.000024 0.000000 0.000000 0.000000 12 C 0.000074 0.000010 0.000667 0.000021 0.000000 -0.000008 13 C -0.001243 0.000013 -0.007050 -0.000190 -0.000010 0.000059 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000229 0.000059 -0.000360 -0.000019 0.000007 0.000060 16 H -0.000026 0.000000 -0.000014 0.000000 0.000000 0.000001 17 H -0.000025 0.000000 0.000083 0.000001 0.000000 0.000000 18 H 0.000231 0.000059 0.003044 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.012443 0.002653 -0.001235 0.000073 -0.000015 0.000074 2 Ag -0.004932 0.000189 0.000014 0.000010 0.000001 0.000010 3 Ag -0.023487 0.000340 0.001412 -0.000296 -0.000024 0.000667 4 Ag -0.002227 0.000089 0.000059 -0.000008 0.000000 0.000021 5 Ag 0.000293 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.013636 0.000089 -0.000190 0.000021 0.000000 -0.000008 7 Ag 0.290813 0.000346 -0.007075 0.000669 -0.000024 -0.000297 8 N 0.000346 -0.000896 -0.001857 0.000288 -0.000005 0.000289 9 C -0.007075 -0.001857 0.013615 -0.002097 0.000157 0.000011 10 C 0.000669 0.000288 -0.002097 0.001221 -0.000082 -0.000217 11 C -0.000024 -0.000005 0.000157 -0.000082 0.000314 -0.000083 12 C -0.000297 0.000289 0.000011 -0.000217 -0.000083 0.001220 13 C 0.001411 -0.001852 0.000237 0.000012 0.000157 -0.002096 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003056 0.000434 -0.002863 0.000291 -0.000023 -0.000038 16 H 0.000083 0.000007 -0.000202 0.000099 -0.000027 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000026 0.000099 18 H -0.000360 0.000433 0.000009 -0.000038 -0.000023 0.000290 13 14 15 16 17 18 1 Ag -0.001243 0.000005 0.000229 -0.000026 -0.000025 0.000231 2 Ag 0.000013 0.000000 0.000059 0.000000 0.000000 0.000059 3 Ag -0.007050 0.000000 -0.000360 -0.000014 0.000083 0.003044 4 Ag -0.000190 0.000000 -0.000019 0.000000 0.000001 0.000060 5 Ag -0.000010 0.000000 0.000007 0.000000 0.000000 0.000007 6 Ag 0.000059 0.000000 0.000060 0.000001 0.000000 -0.000019 7 Ag 0.001411 0.000000 0.003056 0.000083 -0.000014 -0.000360 8 N -0.001852 0.000000 0.000434 0.000007 0.000007 0.000433 9 C 0.000237 -0.000006 -0.002863 -0.000202 -0.000011 0.000009 10 C 0.000012 0.000001 0.000291 0.000099 -0.000011 -0.000038 11 C 0.000157 0.000007 -0.000023 -0.000027 -0.000026 -0.000023 12 C -0.002096 0.000001 -0.000038 -0.000011 0.000099 0.000290 13 C 0.013583 -0.000006 0.000009 -0.000011 -0.000202 -0.002855 14 H -0.000006 -0.000022 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000183 0.000036 0.000000 -0.000005 16 H -0.000011 0.000001 0.000036 0.000085 0.000000 0.000000 17 H -0.000202 0.000001 0.000000 0.000000 0.000085 0.000036 18 H -0.002855 0.000000 -0.000005 0.000000 0.000036 0.000182 Mulliken atomic spin densities: 1 1 Ag 0.007685 2 Ag -0.036851 3 Ag 0.256780 4 Ag 0.260065 5 Ag -0.007318 6 Ag 0.259813 7 Ag 0.257061 8 N 0.000529 9 C -0.000033 10 C -0.000066 11 C 0.000305 12 C -0.000067 13 C -0.000033 14 H -0.000019 15 H 0.001055 16 H 0.000021 17 H 0.000021 18 H 0.001051 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 9374.6893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.3292 Y= -0.0003 Z= -0.0003 Tot= 8.3292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1383 YY= -168.8817 ZZ= -180.2754 XY= -0.0033 XZ= -0.0033 YZ= -1.0858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9601 YY= -12.7832 ZZ= -24.1769 XY= -0.0033 XZ= -0.0033 YZ= -1.0858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.1988 YYY= -0.0118 ZZZ= 0.0254 XYY= -57.7055 XXY= 0.0059 XXZ= -0.0129 XZZ= -113.2050 YZZ= 0.0008 YYZ= 0.0097 XYZ= -6.5931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7636.3700 YYYY= -3244.1875 ZZZZ= -251.9118 XXXY= -0.0625 XXXZ= -0.0075 YYYX= -0.0506 YYYZ= 2.6466 ZZZX= 0.1404 ZZZY= 9.1680 XXYY= -2168.3592 XXZZ= -1995.6662 YYZZ= -609.7074 XXYZ= -46.2052 YYXZ= 0.0123 ZZXY= 0.0006 N-N= 1.826339886778D+03 E-N=-6.422314180449D+03 KE= 6.245691987349D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28886 3.58207 84 (A)--O -0.27349 2.92186 85 (A)--O -0.25859 1.04122 86 (A)--O -0.19923 0.64851 87 (A)--O -0.19538 0.75923 88 (A)--O -0.12816 0.52930 89 (A)--V -0.08724 0.53413 90 (A)--V -0.07421 1.54098 91 (A)--V -0.06742 0.60398 92 (A)--V -0.05545 1.37098 93 (A)--V -0.04499 0.25833 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28654 3.59390 84 (A)--O -0.27249 3.02552 85 (A)--O -0.25624 0.95403 86 (A)--O -0.19212 0.63873 87 (A)--O -0.18771 0.74118 88 (A)--V -0.09224 0.51620 89 (A)--V -0.08500 0.55083 90 (A)--V -0.07419 1.54217 91 (A)--V -0.06266 0.58447 92 (A)--V -0.05544 1.37023 93 (A)--V -0.04339 0.25752 Total kinetic energy from orbitals= 6.245691987349D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00020 0.00007 0.00007 2 Ag(107 0.00000 0.00023 0.00008 0.00008 3 Ag(107 0.00002 -0.00356 -0.00127 -0.00119 4 Ag(107 0.00002 -0.00414 -0.00148 -0.00138 5 Ag(107 0.00000 0.00074 0.00026 0.00025 6 Ag(107 0.00002 -0.00414 -0.00148 -0.00138 7 Ag(107 0.00002 -0.00357 -0.00127 -0.00119 8 N(14) -0.00112 -0.36124 -0.12890 -0.12050 9 C(13) 0.00390 4.38345 1.56412 1.46216 10 C(13) 0.00044 0.49659 0.17720 0.16564 11 C(13) 0.00006 0.06908 0.02465 0.02304 12 C(13) 0.00044 0.49567 0.17687 0.16534 13 C(13) 0.00389 4.36981 1.55926 1.45761 14 H(1) 0.00000 -0.01717 -0.00613 -0.00573 15 H(1) 0.00005 0.21794 0.07776 0.07270 16 H(1) 0.00000 0.00492 0.00175 0.00164 17 H(1) 0.00000 0.00493 0.00176 0.00164 18 H(1) 0.00005 0.21872 0.07804 0.07296 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007413 0.012470 -0.005057 2 Atom 0.012278 0.009829 -0.022108 3 Atom -0.002565 0.000146 0.002418 4 Atom -0.004080 0.001144 0.002936 5 Atom -0.007385 0.013439 -0.006054 6 Atom -0.004074 0.001145 0.002928 7 Atom -0.002575 0.000146 0.002429 8 Atom 0.000207 0.001355 -0.001562 9 Atom 0.001738 0.000388 -0.002126 10 Atom 0.001457 -0.000424 -0.001032 11 Atom 0.000433 0.000028 -0.000461 12 Atom 0.001454 -0.000423 -0.001031 13 Atom 0.001734 0.000389 -0.002123 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002780 -0.000551 -0.002229 16 Atom 0.000695 -0.000251 -0.000444 17 Atom 0.000694 -0.000250 -0.000443 18 Atom 0.002776 -0.000550 -0.002225 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000011 -0.000004 -0.002371 2 Atom -0.000005 0.000004 0.000165 3 Atom 0.005505 -0.002070 0.001230 4 Atom -0.005890 -0.002336 -0.001235 5 Atom 0.000012 0.000003 0.002789 6 Atom 0.005897 0.002335 -0.001233 7 Atom -0.005500 0.002065 0.001230 8 Atom -0.000001 0.000000 -0.000315 9 Atom -0.002522 0.000317 -0.000327 10 Atom 0.000128 -0.000028 -0.000069 11 Atom 0.000000 0.000000 -0.000035 12 Atom -0.000128 0.000030 -0.000069 13 Atom 0.002515 -0.000315 -0.000324 14 Atom 0.000000 0.000000 -0.000009 15 Atom -0.000848 0.000040 -0.000183 16 Atom 0.000184 -0.000029 -0.000021 17 Atom -0.000183 0.000028 -0.000021 18 Atom 0.000844 -0.000042 -0.000183 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 0.161 0.057 0.054 1.0000 -0.0004 0.0011 1 Ag(107 Bbb -0.0054 0.117 0.042 0.039 -0.0010 0.1317 0.9913 Bcc 0.0128 -0.277 -0.099 -0.093 0.0006 0.9913 -0.1317 Baa -0.0221 0.480 0.171 0.160 -0.0001 -0.0052 1.0000 2 Ag(107 Bbb 0.0098 -0.213 -0.076 -0.071 0.0019 1.0000 0.0052 Bcc 0.0123 -0.266 -0.095 -0.089 1.0000 -0.0019 0.0001 Baa -0.0075 0.162 0.058 0.054 0.7688 -0.5947 0.2352 3 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 -0.0635 0.2950 0.9534 Bcc 0.0045 -0.098 -0.035 -0.033 0.6364 0.7479 -0.1890 Baa -0.0085 0.185 0.066 0.062 0.8191 0.5281 0.2240 4 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 -0.1010 -0.2517 0.9625 Bcc 0.0050 -0.109 -0.039 -0.036 -0.5647 0.8110 0.1529 Baa -0.0074 0.160 0.057 0.053 1.0000 -0.0004 -0.0012 5 Ag(107 Bbb -0.0064 0.140 0.050 0.047 0.0011 -0.1389 0.9903 Bcc 0.0138 -0.300 -0.107 -0.100 0.0006 0.9903 0.1389 Baa -0.0085 0.185 0.066 0.062 0.8189 -0.5284 -0.2240 6 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 0.1012 -0.2513 0.9626 Bcc 0.0050 -0.109 -0.039 -0.036 0.5649 0.8110 0.1523 Baa -0.0075 0.162 0.058 0.054 0.7691 0.5945 -0.2347 7 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 0.0635 0.2943 0.9536 Bcc 0.0045 -0.098 -0.035 -0.033 -0.6359 0.7483 -0.1886 Baa -0.0016 -0.062 -0.022 -0.021 0.0003 0.1060 0.9944 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 0.0007 -0.0004 Bcc 0.0014 0.054 0.019 0.018 -0.0007 0.9944 -0.1060 Baa -0.0022 -0.291 -0.104 -0.097 0.0038 0.1305 0.9914 9 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.6126 0.7833 -0.1055 Bcc 0.0037 0.498 0.178 0.166 0.7904 -0.6078 0.0770 Baa -0.0010 -0.140 -0.050 -0.047 0.0056 0.1104 0.9939 10 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 -0.0691 0.9916 -0.1097 Bcc 0.0015 0.197 0.070 0.066 0.9976 0.0681 -0.0132 Baa -0.0005 -0.062 -0.022 -0.021 0.0001 0.0721 0.9974 11 C(13) Bbb 0.0000 0.004 0.001 0.001 0.0010 0.9974 -0.0721 Bcc 0.0004 0.058 0.021 0.019 1.0000 -0.0010 -0.0001 Baa -0.0010 -0.139 -0.050 -0.047 -0.0065 0.1104 0.9939 12 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 0.0691 0.9916 -0.1096 Bcc 0.0015 0.196 0.070 0.066 0.9976 -0.0680 0.0141 Baa -0.0022 -0.290 -0.104 -0.097 -0.0032 0.1291 0.9916 13 C(13) Bbb -0.0015 -0.206 -0.073 -0.069 -0.6128 0.7834 -0.1039 Bcc 0.0037 0.496 0.177 0.166 0.7903 0.6080 -0.0766 Baa -0.0003 -0.153 -0.054 -0.051 0.0001 0.0895 0.9960 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 0.0001 0.9960 -0.0895 Bcc 0.0005 0.252 0.090 0.084 1.0000 -0.0001 -0.0001 Baa -0.0022 -1.200 -0.428 -0.400 0.0112 0.1127 0.9936 15 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2343 0.9657 -0.1121 Bcc 0.0030 1.592 0.568 0.531 0.9721 -0.2341 0.0156 Baa -0.0004 -0.238 -0.085 -0.079 0.0092 0.0983 0.9951 16 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 -0.1863 0.9779 -0.0949 Bcc 0.0007 0.389 0.139 0.130 0.9825 0.1845 -0.0273 Baa -0.0004 -0.238 -0.085 -0.079 -0.0090 0.0985 0.9951 17 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.1863 0.9779 -0.0951 Bcc 0.0007 0.389 0.139 0.130 0.9824 -0.1845 0.0271 Baa -0.0022 -1.198 -0.428 -0.400 -0.0107 0.1126 0.9936 18 H(1) Bbb -0.0007 -0.391 -0.140 -0.130 -0.2336 0.9659 -0.1120 Bcc 0.0030 1.589 0.567 0.530 0.9723 0.2333 -0.0160 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 16:38:27 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l9999.exe) Final structure in terms of initial Z-matrix: 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=2.81200883 B2=2.81730334 B3=2.92827063 B4=2.77232278 B5=2.77217748 B6=2.92813799 B7=2.33112418 B8=3.2416401 B9=1.40493647 B10=1.40768856 B11=1.40770205 B12=1.40493075 B13=1.08659103 B14=1.0856326 B15=1.08545845 B16=1.08545495 B17=1.08563401 A1=60.13940668 A2=59.59205649 A3=118.26755573 A4=122.41797638 A5=118.27926325 A6=179.96389153 A7=158.78675638 A8=160.48992814 A9=118.87518461 A10=118.9061562 A11=118.87464399 A12=120.54749317 A13=78.02078183 A14=119.78350015 A15=121.339757 A16=121.48794472 D1=-171.69465083 D2=-8.37649684 D3=8.17547118 D4=8.17252095 D5=144.62738982 D6=176.91634309 D7=-0.02816037 D8=0.00353708 D9=0.0094658 D10=0.00818329 D11=-179.99031678 D12=179.99611554 D13=179.99750525 D14=-179.98988572 D15=179.97658263 1\1\GINC-A078\FOpt\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VASILIY.ZNAMENSKIY\16-J ul-2008\0\\#P b3lyp/lanl2dz Opt Pop=Regular Freq=Raman\\p7Ag_D.wfn\\0, 2\Ag,0.0614734068,0.0225350382,0.0069294054\Ag,0.0095698046,-0.1643407 327,2.8122417074\Ag,2.4770234271,0.0053311436,1.463137497\Ag,2.3941549 446,-0.5528383346,4.3365237482\Ag,-0.0427406504,-0.3526955455,5.643143 9473\Ag,-2.4302033754,0.0249704405,4.28580902\Ag,-2.4064113649,-0.1469 658228,1.3628201426\N,0.1033315488,0.1765673151,-2.3187235945\C,-1.051 1265802,0.1237877748,-3.0361117845\C,-1.0667821936,0.2133631717,-4.438 102386\C,0.1536942393,0.3631559313,-5.1233662048\C,1.3485504671,0.4179 500636,-4.381112032\C,1.2825677862,0.3210804802,-2.9810788268\H,0.1731 688129,0.435300546,-6.2073846368\H,-1.9671280766,0.0080763455,-2.46501 61211\H,-2.0113261578,0.1662846718,-4.9708690888\H,2.311409114,0.53285 35983,-4.8688751429\H,2.1773029435,0.3579581151,-2.3673278647\\Version =AM64L-G03RevD.02\State=2-A\HF=-1268.8661412\S2=0.757372\S2-1=0.\S2A=0 .75004\RMSD=8.221e-09\RMSF=4.198e-06\Thermal=0.\Dipole=0.0596067,0.217 2986,-3.2692154\PG=C01 [X(C5H5Ag7N1)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Leave Link 9999 at Wed Jul 16 16:39:02 2008, MaxMem= 1009254400 cpu: 0.7 Job cpu time: 0 days 4 hours 48 minutes 19.7 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 16:39:02 2008. (Enter /share/apps//g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Wed Jul 16 16:39:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l101.exe) ---------- p7Ag_D.wfn ---------- Redundant internal coordinates taken from checkpoint file: pAg7Z00n1.chk Charge = 0 Multiplicity = 2 Ag,0,0.0614734068,0.0225350382,0.0069294054 Ag,0,0.0095698046,-0.1643407327,2.8122417074 Ag,0,2.4770234271,0.0053311436,1.463137497 Ag,0,2.3941549446,-0.5528383346,4.3365237482 Ag,0,-0.0427406504,-0.3526955455,5.6431439473 Ag,0,-2.4302033754,0.0249704405,4.28580902 Ag,0,-2.4064113649,-0.1469658228,1.3628201426 N,0,0.1033315488,0.1765673151,-2.3187235945 C,0,-1.0511265802,0.1237877748,-3.0361117845 C,0,-1.0667821936,0.2133631717,-4.438102386 C,0,0.1536942393,0.3631559313,-5.1233662048 C,0,1.3485504671,0.4179500636,-4.381112032 C,0,1.2825677862,0.3210804802,-2.9810788268 H,0,0.1731688129,0.435300546,-6.2073846368 H,0,-1.9671280766,0.0080763455,-2.4650161211 H,0,-2.0113261578,0.1662846718,-4.9708690888 H,0,2.311409114,0.5328535983,-4.8688751429 H,0,2.1773029435,0.3579581151,-2.3673278647 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 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=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 -4.5500000 -3.6000000 -3.6000000 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= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 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 16:39:21 2008, MaxMem= 1009254400 cpu: 0.2 (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) 2.812 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.8206 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.8209 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.3311 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.8173 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.8567 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.8376 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.8565 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.8175 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.9283 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.7723 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.7722 calculate D2E/DX2 analytically ! ! R13 R(6,7) 2.9281 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3602 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.3602 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4049 calculate D2E/DX2 analytically ! ! R17 R(9,15) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4077 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.0855 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.4077 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.4049 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.0855 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(3,1,7) 120.0465 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 120.0061 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 119.9475 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.7319 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.7351 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.8591 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 172.3411 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 120.2849 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 116.533 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 172.363 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 119.856 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 118.9161 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2676 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.418 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 118.2793 calculate D2E/DX2 analytically ! ! A16 A(1,7,6) 118.907 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 120.5549 calculate D2E/DX2 analytically ! ! A18 A(1,8,13) 120.5568 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 118.8884 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 122.2275 calculate D2E/DX2 analytically ! ! A21 A(8,9,15) 116.2832 calculate D2E/DX2 analytically ! ! A22 A(10,9,15) 121.4893 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.8752 calculate D2E/DX2 analytically ! ! A24 A(9,10,16) 119.7835 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 121.3413 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.9062 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 120.5475 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.5464 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.8746 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 121.3398 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 119.7856 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 122.2281 calculate D2E/DX2 analytically ! ! A33 A(8,13,18) 116.2839 calculate D2E/DX2 analytically ! ! A34 A(12,13,18) 121.4879 calculate D2E/DX2 analytically ! ! A35 L(1,2,5,-2,-1) 179.9987 calculate D2E/DX2 analytically ! ! A36 L(1,2,5,-1,-2) 180.0045 calculate D2E/DX2 analytically ! ! A37 L(2,1,8,4,-1) 180.026 calculate D2E/DX2 analytically ! ! A38 L(2,1,8,4,-2) 179.9488 calculate D2E/DX2 analytically ! ! D1 D(4,2,8,9) 168.3175 calculate D2E/DX2 analytically ! ! D2 D(4,2,8,13) -11.6873 calculate D2E/DX2 analytically ! ! D3 D(6,2,8,9) -11.6812 calculate D2E/DX2 analytically ! ! D4 D(6,2,8,13) 168.314 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,4) 8.1971 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,4) -171.7936 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 8.1645 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,6) -171.8449 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 176.954 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,13) -3.0632 calculate D2E/DX2 analytically ! ! D11 D(7,1,8,9) -3.0366 calculate D2E/DX2 analytically ! ! D12 D(7,1,8,13) 176.9461 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,5) -16.5794 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 8.1755 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,7) 8.1798 calculate D2E/DX2 analytically ! ! D16 D(5,6,7,1) -16.5654 calculate D2E/DX2 analytically ! ! D17 D(1,8,9,10) 179.9889 calculate D2E/DX2 analytically ! ! D18 D(1,8,9,15) -0.0042 calculate D2E/DX2 analytically ! ! D19 D(13,8,9,10) 0.0059 calculate D2E/DX2 analytically ! ! D20 D(13,8,9,15) -179.9872 calculate D2E/DX2 analytically ! ! D21 D(1,8,13,12) -179.97 calculate D2E/DX2 analytically ! ! D22 D(1,8,13,18) 0.0332 calculate D2E/DX2 analytically ! ! D23 D(9,8,13,12) 0.013 calculate D2E/DX2 analytically ! ! D24 D(9,8,13,18) -179.9838 calculate D2E/DX2 analytically ! ! D25 D(8,9,10,11) -0.0171 calculate D2E/DX2 analytically ! ! D26 D(8,9,10,16) 179.9769 calculate D2E/DX2 analytically ! ! D27 D(15,9,10,11) 179.9757 calculate D2E/DX2 analytically ! ! D28 D(15,9,10,16) -0.0303 calculate D2E/DX2 analytically ! ! D29 D(9,10,11,12) 0.0095 calculate D2E/DX2 analytically ! ! D30 D(9,10,11,14) -179.9903 calculate D2E/DX2 analytically ! ! D31 D(16,10,11,12) -179.9844 calculate D2E/DX2 analytically ! ! D32 D(16,10,11,14) 0.0158 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.0082 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,17) -179.9899 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -179.992 calculate D2E/DX2 analytically ! ! D36 D(14,11,12,17) 0.0099 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,8) -0.0201 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,18) 179.9766 calculate D2E/DX2 analytically ! ! D39 D(17,12,13,8) 179.978 calculate D2E/DX2 analytically ! ! D40 D(17,12,13,18) -0.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 16:39:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Wed Jul 16 16:40:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.061473 0.022535 0.006929 2 47 0 0.009570 -0.164341 2.812242 3 47 0 2.477023 0.005331 1.463137 4 47 0 2.394155 -0.552838 4.336524 5 47 0 -0.042741 -0.352696 5.643144 6 47 0 -2.430203 0.024970 4.285809 7 47 0 -2.406411 -0.146966 1.362820 8 7 0 0.103332 0.176567 -2.318724 9 6 0 -1.051127 0.123788 -3.036112 10 6 0 -1.066782 0.213363 -4.438102 11 6 0 0.153694 0.363156 -5.123366 12 6 0 1.348550 0.417950 -4.381112 13 6 0 1.282568 0.321080 -2.981079 14 1 0 0.173169 0.435301 -6.207385 15 1 0 -1.967128 0.008076 -2.465016 16 1 0 -2.011326 0.166285 -4.970869 17 1 0 2.311409 0.532854 -4.868875 18 1 0 2.177303 0.357958 -2.367328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812009 0.000000 3 Ag 2.820589 2.817303 0.000000 4 Ag 4.951550 2.856679 2.928271 0.000000 5 Ag 5.649652 2.837644 4.893858 2.772323 0.000000 6 Ag 4.951492 2.856525 5.661160 4.859102 2.772177 7 Ag 2.820926 2.817462 4.886839 5.661544 4.893918 8 N 2.331124 5.143133 4.468356 7.076173 7.980776 9 C 3.241640 5.950742 5.718839 8.165999 8.750620 10 C 4.589955 7.339529 6.886688 9.463573 10.148922 11 C 5.142418 7.954426 6.993420 9.764642 10.792070 12 C 4.589970 7.340046 5.966486 8.833623 10.149645 13 C 3.241665 5.951363 4.612752 7.452964 8.751436 14 H 6.229009 9.041017 8.020569 10.820499 11.878661 15 H 3.197804 5.637953 5.931347 8.099158 8.341204 16 H 5.394037 8.047990 7.846504 10.322449 10.807495 17 H 5.394081 8.048857 6.356107 9.269571 10.808736 18 H 3.197865 5.639131 3.858321 6.768914 8.342738 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928138 0.000000 8 N 7.075425 4.467354 0.000000 9 C 7.451318 4.610933 1.360222 0.000000 10 C 8.831820 5.964490 2.421216 1.404936 0.000000 11 C 9.763374 6.991779 2.811294 2.421884 1.407689 12 C 9.463030 6.885610 2.421215 2.766588 2.424652 13 C 8.165783 5.718137 1.360219 2.342666 2.766580 14 H 10.819105 8.018807 3.897885 3.413636 2.171887 15 H 6.766710 3.856078 2.082449 1.085633 2.178494 16 H 9.267228 6.353726 3.392014 2.160341 1.085458 17 H 10.322261 7.845636 3.392023 3.851364 3.420499 18 H 8.099644 5.931222 2.082456 3.305278 3.851377 11 12 13 14 15 11 C 0.000000 12 C 1.407702 0.000000 13 C 2.421884 1.404931 0.000000 14 H 1.086591 2.171887 3.413629 0.000000 15 H 3.419180 3.851382 3.305271 4.332287 0.000000 16 H 2.179295 3.420515 3.851359 2.524551 2.511231 17 H 2.179288 1.085455 2.160356 2.524519 4.935566 18 H 3.419176 2.178476 1.085634 4.332271 4.160321 16 17 18 16 H 0.000000 17 H 4.339449 0.000000 18 H 4.935563 2.511237 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 2.097606 -0.000832 0.000208 2 47 0 -0.714403 -0.000007 -0.000135 3 47 0 0.687573 -2.437828 0.169248 4 47 0 -2.217545 -2.421179 -0.197882 5 47 0 -3.552046 0.000767 -0.000255 6 47 0 -2.216227 2.421788 0.197768 7 47 0 0.688863 2.437320 -0.168566 8 7 0 4.428730 -0.000379 -0.000439 9 6 0 5.119952 1.162357 -0.143486 10 6 0 6.524280 1.203361 -0.148648 11 6 0 7.240023 0.000315 -0.000394 12 6 0 6.524862 -1.203099 0.147811 13 6 0 5.120519 -1.162778 0.142572 14 1 0 8.326614 0.000575 -0.000349 15 1 0 4.525897 2.064262 -0.254230 16 1 0 7.035508 2.153681 -0.265941 17 1 0 7.036579 -2.153158 0.265051 18 1 0 4.526918 -2.064986 0.253290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925265 0.0872046 0.0602445 Leave Link 202 at Wed Jul 16 16:40:48 2008, MaxMem= 1009254400 cpu: 0.8 (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 1826.3398867784 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 16:41:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 16:42:14 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 16:42:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAg7Z00n1.chk 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= 0.7574 Leave Link 401 at Wed Jul 16 16:43:38 2008, MaxMem= 1009254400 cpu: 3.5 (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. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738120054. IEnd= 435676 IEndB= 435676 NGot=1009254400 MDV= 278349595 LenX= 278349595 Symmetry 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= -1268.86614116879 DIIS: error= 2.60D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86614116879 IErMin= 1 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=1.73D-07 OVMax= 5.07D-07 SCF Done: E(UB+HF-LYP) = -1268.86614117 A.U. after 1 cycles Convg = 0.4417D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692023790D+02 PE=-6.422314184093D+03 EE= 2.702538953767D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 17:06:58 2008, MaxMem= 1009254400 cpu: 346.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.10039243D+02 **** Warning!!: The smallest alpha delta epsilon is 0.40920664D-01 **** Warning!!: The largest beta MO coefficient is 0.10924552D+02 **** Warning!!: The smallest beta delta epsilon is 0.95465344D-01 Leave Link 801 at Wed Jul 16 17:07:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18263. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 17:08:16 2008, MaxMem= 1009254400 cpu: 46.0 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 17:08:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 16 17:32:02 2008, MaxMem= 1009254400 cpu: 2663.5 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254236 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365487. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 57 degrees of freedom in the 1st order CPHF. 56 vectors were produced by pass 0. AX will form 56 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 54 vectors were produced by pass 5. 42 vectors were produced by pass 6. 15 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 391 with in-core refinement. Isotropic polarizability for W= 0.000000 417.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 18:48:10 2008, MaxMem= 1009254400 cpu: 6391.9 (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 -- -14.39201 -10.27084 -10.27083 -10.25441 -10.24484 Alpha occ. eigenvalues -- -10.24483 -3.60405 -3.59417 -3.59077 -3.58733 Alpha occ. eigenvalues -- -3.58731 -3.58685 -3.58682 -2.24419 -2.24395 Alpha occ. eigenvalues -- -2.23878 -2.23372 -2.23273 -2.23153 -2.23094 Alpha occ. eigenvalues -- -2.23066 -2.22725 -2.22695 -2.22661 -2.22656 Alpha occ. eigenvalues -- -2.22634 -2.22622 -2.22616 -2.22495 -2.22485 Alpha occ. eigenvalues -- -2.22368 -2.22366 -2.22301 -2.22300 -0.99232 Alpha occ. eigenvalues -- -0.84529 -0.80618 -0.67360 -0.66857 -0.56982 Alpha occ. eigenvalues -- -0.52276 -0.50951 -0.47369 -0.45225 -0.43907 Alpha occ. eigenvalues -- -0.40649 -0.37228 -0.36808 -0.36200 -0.34959 Alpha occ. eigenvalues -- -0.34735 -0.34513 -0.34472 -0.34224 -0.33955 Alpha occ. eigenvalues -- -0.33465 -0.33191 -0.33107 -0.32982 -0.32966 Alpha occ. eigenvalues -- -0.32599 -0.32554 -0.32348 -0.32186 -0.31698 Alpha occ. eigenvalues -- -0.30851 -0.30764 -0.30701 -0.30633 -0.30573 Alpha occ. eigenvalues -- -0.30548 -0.30449 -0.30425 -0.30342 -0.30190 Alpha occ. eigenvalues -- -0.30082 -0.30044 -0.30009 -0.29957 -0.29654 Alpha occ. eigenvalues -- -0.29025 -0.28959 -0.28886 -0.27349 -0.25859 Alpha occ. eigenvalues -- -0.19923 -0.19538 -0.12816 Alpha virt. eigenvalues -- -0.08724 -0.07421 -0.06742 -0.05545 -0.04499 Alpha virt. eigenvalues -- -0.02993 -0.02020 -0.01188 -0.00293 -0.00242 Alpha virt. eigenvalues -- 0.00302 0.02992 0.03292 0.03679 0.04118 Alpha virt. eigenvalues -- 0.04218 0.04948 0.05260 0.05438 0.05776 Alpha virt. eigenvalues -- 0.06123 0.07259 0.07685 0.08496 0.08671 Alpha virt. eigenvalues -- 0.08701 0.09081 0.09863 0.10018 0.10724 Alpha virt. eigenvalues -- 0.10870 0.11350 0.12034 0.12086 0.12488 Alpha virt. eigenvalues -- 0.13282 0.14106 0.14311 0.14317 0.14645 Alpha virt. eigenvalues -- 0.15957 0.17609 0.17613 0.18484 0.18947 Alpha virt. eigenvalues -- 0.21254 0.21474 0.22431 0.22997 0.24438 Alpha virt. eigenvalues -- 0.24453 0.26552 0.27792 0.28851 0.29141 Alpha virt. eigenvalues -- 0.30403 0.32487 0.33596 0.34887 0.36109 Alpha virt. eigenvalues -- 0.36126 0.36491 0.38956 0.39191 0.40001 Alpha virt. eigenvalues -- 0.41310 0.41807 0.44092 0.44385 0.47828 Alpha virt. eigenvalues -- 0.49443 0.49725 0.50040 0.54068 0.54540 Alpha virt. eigenvalues -- 0.54847 0.55939 0.58909 0.58998 0.59942 Alpha virt. eigenvalues -- 0.61126 0.61428 0.62566 0.62654 0.66357 Alpha virt. eigenvalues -- 0.67421 0.67838 0.69292 0.69685 0.70974 Alpha virt. eigenvalues -- 0.73172 0.73972 0.74820 0.77624 0.77807 Alpha virt. eigenvalues -- 0.79676 0.81344 0.82468 0.83946 0.84390 Alpha virt. eigenvalues -- 0.84827 0.86649 0.86667 0.88975 0.89897 Alpha virt. eigenvalues -- 0.90049 0.90561 0.95988 0.99368 0.99454 Alpha virt. eigenvalues -- 1.02724 1.06474 1.06897 1.07608 1.10554 Alpha virt. eigenvalues -- 1.11540 1.12953 1.15648 1.18706 1.18962 Alpha virt. eigenvalues -- 1.21082 1.38331 1.43284 1.53745 1.60401 Alpha virt. eigenvalues -- 1.66017 1.74571 1.81297 2.08145 2.87120 Beta occ. eigenvalues -- -14.39204 -10.27076 -10.27075 -10.25440 -10.24484 Beta occ. eigenvalues -- -10.24482 -3.60291 -3.59423 -3.59083 -3.58699 Beta occ. eigenvalues -- -3.58696 -3.58653 -3.58651 -2.24260 -2.24236 Beta occ. eigenvalues -- -2.23839 -2.23362 -2.23286 -2.23163 -2.23103 Beta occ. eigenvalues -- -2.23051 -2.22737 -2.22679 -2.22648 -2.22643 Beta occ. eigenvalues -- -2.22618 -2.22606 -2.22599 -2.22478 -2.22467 Beta occ. eigenvalues -- -2.22342 -2.22341 -2.22278 -2.22277 -0.99230 Beta occ. eigenvalues -- -0.84528 -0.80609 -0.67352 -0.66850 -0.56971 Beta occ. eigenvalues -- -0.52271 -0.50943 -0.47358 -0.45223 -0.43906 Beta occ. eigenvalues -- -0.40643 -0.37228 -0.36615 -0.36147 -0.34936 Beta occ. eigenvalues -- -0.34669 -0.34430 -0.34347 -0.34170 -0.33817 Beta occ. eigenvalues -- -0.33454 -0.33069 -0.33015 -0.32886 -0.32849 Beta occ. eigenvalues -- -0.32488 -0.32488 -0.32294 -0.32081 -0.31623 Beta occ. eigenvalues -- -0.30777 -0.30712 -0.30627 -0.30578 -0.30494 Beta occ. eigenvalues -- -0.30484 -0.30437 -0.30363 -0.30225 -0.30082 Beta occ. eigenvalues -- -0.30007 -0.29967 -0.29938 -0.29913 -0.29595 Beta occ. eigenvalues -- -0.28937 -0.28901 -0.28654 -0.27249 -0.25624 Beta occ. eigenvalues -- -0.19212 -0.18771 Beta virt. eigenvalues -- -0.09224 -0.08500 -0.07419 -0.06266 -0.05544 Beta virt. eigenvalues -- -0.04339 -0.02209 -0.01219 -0.00933 -0.00090 Beta virt. eigenvalues -- -0.00039 0.00415 0.03266 0.03389 0.03942 Beta virt. eigenvalues -- 0.04170 0.04231 0.04932 0.05476 0.05501 Beta virt. eigenvalues -- 0.05997 0.06324 0.07362 0.07753 0.08603 Beta virt. eigenvalues -- 0.08706 0.08795 0.09093 0.09847 0.10102 Beta virt. eigenvalues -- 0.10815 0.11022 0.11363 0.12032 0.12138 Beta virt. eigenvalues -- 0.12749 0.13621 0.14142 0.14366 0.14622 Beta virt. eigenvalues -- 0.14669 0.16021 0.17647 0.17878 0.18596 Beta virt. eigenvalues -- 0.19138 0.21412 0.21574 0.22559 0.23066 Beta virt. eigenvalues -- 0.24646 0.24885 0.26650 0.27809 0.29066 Beta virt. eigenvalues -- 0.29161 0.30758 0.32483 0.33719 0.34885 Beta virt. eigenvalues -- 0.36122 0.36176 0.36549 0.38941 0.39236 Beta virt. eigenvalues -- 0.39987 0.41332 0.41803 0.44105 0.44493 Beta virt. eigenvalues -- 0.47892 0.49801 0.49937 0.50088 0.54421 Beta virt. eigenvalues -- 0.54709 0.54962 0.56074 0.59073 0.59190 Beta virt. eigenvalues -- 0.60125 0.61235 0.61606 0.62652 0.62864 Beta virt. eigenvalues -- 0.66707 0.67585 0.67874 0.69344 0.69934 Beta virt. eigenvalues -- 0.71317 0.73363 0.74244 0.74994 0.77691 Beta virt. eigenvalues -- 0.78065 0.79868 0.81504 0.82671 0.84055 Beta virt. eigenvalues -- 0.84698 0.85031 0.86791 0.86981 0.89118 Beta virt. eigenvalues -- 0.89993 0.90108 0.90678 0.96163 0.99644 Beta virt. eigenvalues -- 0.99725 1.02725 1.06481 1.07124 1.07648 Beta virt. eigenvalues -- 1.10637 1.11627 1.12943 1.15797 1.18724 Beta virt. eigenvalues -- 1.18996 1.21153 1.38299 1.43300 1.53891 Beta virt. eigenvalues -- 1.60580 1.66051 1.74647 1.81356 2.08293 Beta virt. eigenvalues -- 2.87142 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28886 -0.27349 -0.25859 -0.19923 -0.19538 1 1 Ag 1S 0.00000 0.00200 -0.00315 0.00000 -0.00270 2 2S -0.00005 -0.18798 0.11169 0.00037 -0.26171 3 3S 0.00006 -0.00491 0.02329 0.00000 0.02480 4 4PX 0.00004 0.02501 0.04661 0.00007 -0.05383 5 4PY -0.01885 0.00001 0.00000 0.04614 0.00005 6 4PZ 0.00160 -0.00001 -0.00001 -0.00219 0.00001 7 5PX -0.00004 -0.02480 -0.03988 -0.00007 0.05110 8 5PY 0.03504 0.00001 0.00001 -0.08823 -0.00009 9 5PZ -0.00352 0.00001 0.00000 0.00467 -0.00001 10 6PX -0.00002 -0.01712 -0.02047 0.00002 -0.01359 11 6PY 0.01048 -0.00010 -0.00004 -0.01939 0.00005 12 6PZ 0.00004 0.00000 0.00000 -0.00160 -0.00001 13 7D 0 -0.00006 -0.23556 0.02631 0.00003 -0.01751 14 7D+1 -0.00082 -0.00023 -0.00010 0.00336 0.00006 15 7D-1 0.00007 0.00787 0.01096 0.00002 -0.01184 16 7D+2 0.00023 0.53906 0.14919 0.00004 -0.11125 17 7D-2 0.15701 0.00008 0.00005 -0.12774 -0.00016 18 8D 0 -0.00003 -0.06685 0.00641 0.00000 0.00164 19 8D+1 -0.00029 -0.00007 -0.00003 0.00119 0.00002 20 8D-1 0.00002 0.00226 0.00332 0.00000 -0.00293 21 8D+2 0.00007 0.15177 0.04451 0.00002 -0.03786 22 8D-2 0.04411 0.00002 0.00002 -0.03867 -0.00005 23 2 Ag 1S 0.00000 0.00247 -0.00504 0.00000 -0.00022 24 2S 0.00003 -0.05150 0.31712 0.00005 -0.05032 25 3S 0.00008 0.04724 -0.08815 0.00001 -0.01093 26 4PX -0.00001 -0.00463 -0.00054 -0.00009 0.08970 27 4PY 0.00202 0.00001 0.00000 0.08165 0.00007 28 4PZ -0.00208 0.00000 -0.00001 0.00025 0.00001 29 5PX 0.00003 0.02026 0.01190 0.00014 -0.14471 30 5PY -0.00641 -0.00001 -0.00001 -0.13446 -0.00012 31 5PZ 0.00632 0.00001 0.00001 -0.00025 -0.00002 32 6PX -0.00005 -0.06588 -0.02245 0.00003 0.00086 33 6PY -0.00111 0.00006 0.00005 0.00552 0.00000 34 6PZ -0.00160 0.00000 -0.00002 -0.00018 0.00000 35 7D 0 0.00010 -0.00166 0.17073 0.00001 -0.00996 36 7D+1 0.00459 -0.00011 -0.00006 -0.01490 0.00001 37 7D-1 -0.00010 -0.01712 -0.00535 0.00006 -0.01441 38 7D+2 0.00116 -0.27195 -0.07244 -0.00001 -0.00127 39 7D-2 0.50108 0.00019 0.00010 0.00249 -0.00002 40 8D 0 0.00002 -0.00296 0.04252 0.00000 -0.00094 41 8D+1 0.00116 -0.00002 -0.00001 -0.00389 0.00000 42 8D-1 -0.00003 -0.00475 -0.00162 0.00002 -0.00364 43 8D+2 0.00031 -0.06681 -0.01744 0.00000 -0.00191 44 8D-2 0.12888 0.00005 0.00002 0.00079 0.00000 45 3 Ag 1S 0.00060 0.00004 -0.00316 0.00467 -0.00288 46 2S -0.01800 -0.07501 0.17871 0.30281 -0.20754 47 3S 0.00742 -0.05045 0.04580 0.07291 -0.07741 48 4PX 0.00061 0.01614 0.01982 0.02130 0.02010 49 4PY 0.01355 0.01006 -0.02196 -0.00484 0.02687 50 4PZ -0.00042 -0.00052 0.00239 0.00327 -0.00102 51 5PX -0.00089 -0.03164 -0.02248 -0.02118 -0.05703 52 5PY -0.02639 -0.01567 0.02227 -0.02134 -0.03140 53 5PZ 0.00028 0.00046 -0.00102 -0.00222 -0.00127 54 6PX 0.00202 0.02672 0.01047 0.00502 -0.02933 55 6PY -0.00233 0.00397 0.01154 -0.01297 -0.01129 56 6PZ 0.00001 0.00175 0.00288 0.00424 -0.00198 57 7D 0 -0.06197 -0.07424 0.11109 0.04544 -0.02631 58 7D+1 -0.00573 -0.01704 -0.01980 -0.01582 -0.00520 59 7D-1 -0.04082 -0.00918 0.01141 0.00270 -0.00953 60 7D+2 -0.22807 0.03720 0.02474 -0.06577 -0.09813 61 7D-2 -0.27204 0.23473 0.09282 0.01386 0.03352 62 8D 0 -0.01603 -0.02067 0.03215 0.00891 -0.00512 63 8D+1 -0.00187 -0.00480 -0.00615 -0.00434 -0.00194 64 8D-1 -0.01107 -0.00265 0.00376 0.00029 -0.00257 65 8D+2 -0.06388 0.00872 0.00706 -0.02039 -0.02959 66 8D-2 -0.07460 0.06560 0.02849 0.00434 0.01055 67 4 Ag 1S -0.00084 0.00099 -0.00267 0.00481 0.00324 68 2S 0.01408 -0.02320 0.20310 0.29398 0.17615 69 3S -0.01856 0.00706 0.06809 0.07883 0.05140 70 4PX 0.00041 -0.00542 -0.01462 -0.02284 0.03114 71 4PY -0.01238 0.00754 -0.02431 -0.00425 -0.02765 72 4PZ -0.00038 -0.00030 -0.00301 -0.00335 -0.00089 73 5PX -0.00076 0.01336 0.01800 0.02851 -0.07203 74 5PY 0.02159 -0.00635 0.02785 -0.01892 0.03587 75 5PZ 0.00007 0.00196 0.00230 0.00259 -0.00114 76 6PX 0.00324 0.01871 0.00953 -0.00339 -0.01749 77 6PY 0.00005 -0.01578 0.00289 -0.01035 0.00939 78 6PZ -0.00041 0.00194 -0.00113 -0.00406 -0.00130 79 7D 0 0.04893 -0.01206 0.12525 0.04399 0.02100 80 7D+1 0.00597 -0.02487 -0.01903 -0.01583 0.01154 81 7D-1 -0.03914 0.00983 -0.01468 -0.00251 -0.01112 82 7D+2 0.19558 -0.04215 0.01413 -0.06650 0.09592 83 7D-2 -0.28432 -0.03151 -0.03217 -0.01213 0.06381 84 8D 0 0.01252 -0.00536 0.03544 0.00854 0.00458 85 8D+1 0.00186 -0.00615 -0.00560 -0.00448 0.00375 86 8D-1 -0.01056 0.00292 -0.00469 -0.00008 -0.00293 87 8D+2 0.05461 -0.01255 0.00418 -0.02132 0.02822 88 8D-2 -0.07807 -0.00826 -0.01040 -0.00493 0.02007 89 5 Ag 1S 0.00000 0.00137 -0.00381 -0.00001 0.00519 90 2S -0.00010 -0.05188 0.19931 -0.00043 0.35575 91 3S -0.00034 -0.02833 0.03057 -0.00005 0.04466 92 4PX -0.00001 0.01223 -0.02709 0.00004 -0.01760 93 4PY 0.01998 0.00000 0.00001 0.04656 0.00006 94 4PZ 0.00196 0.00000 0.00000 0.00264 0.00000 95 5PX 0.00000 -0.01968 0.02732 -0.00002 -0.00304 96 5PY -0.03717 -0.00001 -0.00001 -0.08517 -0.00009 97 5PZ -0.00422 0.00000 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-0.00230 200 13 C 1S -0.00283 -0.00455 0.00056 0.00707 0.00010 201 2S 0.01040 0.01000 -0.00123 -0.00796 0.00057 202 3S -0.01415 0.04869 -0.00602 -0.00787 -0.01064 203 4PX -0.01537 0.02093 -0.00254 -0.02037 0.02821 204 4PY 0.02025 0.00386 -0.01331 -0.00237 -0.03648 205 4PZ -0.00248 -0.01333 -0.10266 0.00030 -0.00161 206 5PX 0.01599 -0.00207 0.00031 0.00394 0.00677 207 5PY -0.02827 0.00260 -0.00611 -0.00424 -0.01502 208 5PZ 0.00340 -0.00607 -0.04580 0.00052 -0.00064 209 14 H 1S -0.02236 0.01058 -0.00130 -0.00559 -0.00863 210 2S -0.04498 0.03041 -0.00372 0.00126 -0.00434 211 15 H 1S 0.02444 -0.01273 0.00157 0.00231 -0.01724 212 2S 0.05655 -0.01564 0.00190 0.00014 -0.00790 213 16 H 1S 0.07337 0.13369 -0.01649 0.01487 0.03364 214 2S 0.04419 0.10148 -0.01250 0.00290 0.01122 215 17 H 1S 0.01027 -0.01759 0.00217 0.01282 -0.00609 216 2S 0.02194 -0.03945 0.00485 0.01703 -0.00243 217 18 H 1S 0.00332 -0.00192 0.00023 0.00508 0.00814 218 2S 0.00119 -0.00345 0.00042 0.00718 0.00295 181 182 183 184 185 181 5PZ 0.03281 182 11 C 1S 0.00037 1.03932 183 2S 0.00050 -0.07530 0.19002 184 3S 0.00011 -0.08577 0.13792 0.10819 185 4PX 0.00147 -0.00151 0.00720 -0.00981 0.29883 186 4PY 0.00424 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.05279 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00059 -0.01772 0.04363 0.03060 0.04149 189 5PY 0.00157 0.00000 0.00001 0.00001 0.00001 190 5PZ 0.01749 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00041 0.00942 -0.01820 -0.00755 0.02471 192 2S -0.00057 -0.01816 0.03289 0.02091 -0.05040 193 3S -0.00070 -0.00955 0.02329 0.01942 -0.04672 194 4PX 0.00325 -0.02401 0.05087 0.03835 -0.04920 195 4PY -0.00159 -0.04099 0.08442 0.06921 -0.09396 196 4PZ -0.01332 0.00505 -0.01039 -0.00852 0.01155 197 5PX 0.00008 0.01216 -0.02082 -0.01934 0.00853 198 5PY -0.00230 0.00299 0.00408 0.00080 0.01195 199 5PZ -0.00770 -0.00037 -0.00050 -0.00011 -0.00148 200 13 C 1S -0.00001 -0.00181 0.00319 0.01019 -0.00744 201 2S -0.00007 0.00305 -0.00709 -0.01566 0.01760 202 3S 0.00131 0.00983 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0.01895 203 4PX -0.04826 0.09684 0.08748 -0.21512 0.00302 204 4PY -0.00063 0.00091 0.01823 0.00381 0.01450 205 4PZ 0.00007 -0.00010 -0.00221 -0.00057 0.01865 206 5PX 0.00481 -0.00081 -0.00838 -0.01461 -0.02380 207 5PY -0.00406 0.01353 0.01806 0.04129 0.01490 208 5PZ 0.00050 -0.00167 -0.00224 -0.00502 0.00458 209 14 H 1S 0.00583 -0.01407 -0.01525 -0.02236 -0.01060 210 2S 0.00611 -0.00999 -0.01188 -0.04497 -0.03043 211 15 H 1S -0.00001 0.00025 0.00658 0.00332 0.00192 212 2S 0.00168 -0.00441 0.00432 0.00118 0.00345 213 16 H 1S -0.00369 0.00875 0.01434 0.01027 0.01760 214 2S -0.00690 0.01387 0.01720 0.02192 0.03946 215 17 H 1S -0.03300 0.07052 0.04230 0.07344 -0.13366 216 2S -0.00035 0.00347 -0.01032 0.04424 -0.10145 217 18 H 1S 0.00665 -0.01562 -0.02909 0.02443 0.01274 218 2S 0.00724 -0.01212 -0.02425 0.05655 0.01567 196 197 198 199 200 196 4PZ 0.24639 197 5PX 0.00137 0.01759 198 5PY 0.00756 -0.00285 0.02469 199 5PZ 0.08789 0.00038 0.00102 0.03281 200 13 C 1S 0.00035 -0.01923 -0.01007 0.00124 1.03891 201 2S -0.00075 0.02232 0.01896 -0.00233 -0.07622 202 3S -0.00228 0.02436 0.00389 -0.00045 -0.08761 203 4PX -0.00044 0.00392 0.01382 -0.00170 -0.00147 204 4PY 0.01864 0.01555 -0.02339 0.01006 0.00619 205 4PZ 0.16361 -0.00195 0.01007 0.05671 -0.00075 206 5PX 0.00297 0.00265 0.01054 -0.00128 0.00040 207 5PY 0.00460 -0.00110 -0.02109 0.00494 0.01877 208 5PZ 0.05128 0.00011 0.00493 0.01819 -0.00232 209 14 H 1S 0.00130 -0.00560 0.00862 -0.00106 -0.00379 210 2S 0.00372 0.00125 0.00434 -0.00054 -0.00742 211 15 H 1S -0.00023 0.00509 -0.00814 0.00102 -0.00516 212 2S -0.00042 0.00719 -0.00294 0.00038 -0.00427 213 16 H 1S -0.00216 0.01282 0.00610 -0.00074 -0.00060 214 2S -0.00484 0.01703 0.00244 -0.00028 -0.00371 215 17 H 1S 0.01649 0.01489 -0.03363 0.00415 0.00657 216 2S 0.01250 0.00290 -0.01122 0.00138 0.00846 217 18 H 1S -0.00157 0.00231 0.01725 -0.00214 -0.03422 218 2S -0.00189 0.00014 0.00790 -0.00097 -0.00084 201 202 203 204 205 201 2S 0.19528 202 3S 0.14911 0.14442 203 4PX 0.00087 -0.03021 0.29261 204 4PY -0.01212 0.02274 0.02225 0.28677 205 4PZ 0.00147 -0.00282 -0.00270 -0.00536 0.24356 206 5PX -0.01111 -0.02206 0.02940 -0.00759 0.00094 207 5PY -0.03777 -0.01316 -0.00999 0.05827 0.00251 208 5PZ 0.00463 0.00161 0.00114 0.00237 0.07824 209 14 H 1S 0.00894 0.01491 0.02103 -0.00049 0.00007 210 2S 0.01458 0.01956 0.04008 -0.00098 0.00011 211 15 H 1S 0.01236 0.01941 -0.01324 0.02354 -0.00288 212 2S 0.01681 0.02153 -0.01436 0.04248 -0.00523 213 16 H 1S 0.00215 0.00798 0.00183 0.00042 -0.00005 214 2S 0.00676 0.01867 -0.00610 0.02173 -0.00270 215 17 H 1S -0.01602 -0.01850 -0.01859 0.01054 -0.00130 216 2S -0.01527 -0.02206 -0.03159 0.00059 -0.00005 217 18 H 1S 0.07299 0.04910 -0.08647 -0.12810 0.01571 218 2S 0.00586 -0.00236 -0.06597 -0.07916 0.00974 206 207 208 209 210 206 5PX 0.02070 207 5PY -0.01226 0.03169 208 5PZ 0.00152 -0.00064 0.02646 209 14 H 1S 0.00768 -0.00452 0.00055 0.10521 210 2S 0.00678 -0.00510 0.00061 0.06061 0.04924 211 15 H 1S -0.01269 0.00602 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0.03538 198 5PY 0.00000 0.00000 0.04938 199 5PZ 0.09470 0.00000 0.00000 0.06561 200 13 C 1S 0.00000 0.00452 -0.00007 0.00000 2.07789 201 2S 0.00000 -0.02400 0.00058 0.00001 -0.03828 202 3S 0.00001 -0.03187 0.00013 0.00000 -0.03171 203 4PX 0.00000 -0.00056 0.00029 0.00000 0.00000 204 4PY 0.00000 0.00032 -0.01328 0.00000 0.00000 205 4PZ 0.05561 0.00001 0.00000 0.03239 0.00000 206 5PX -0.00001 0.00065 0.00033 0.00001 0.00000 207 5PY 0.00000 -0.00004 -0.02802 0.00000 0.00000 208 5PZ 0.02924 0.00000 0.00000 0.02429 0.00000 209 14 H 1S -0.00001 -0.00231 0.00238 0.00004 0.00000 210 2S -0.00008 0.00103 0.00243 0.00004 0.00000 211 15 H 1S 0.00000 -0.00007 -0.00017 0.00000 0.00000 212 2S 0.00000 -0.00055 -0.00038 -0.00001 0.00000 213 16 H 1S 0.00000 0.00013 0.00040 0.00001 0.00000 214 2S 0.00001 0.00071 0.00066 0.00001 0.00000 215 17 H 1S 0.00154 0.00607 0.02549 0.00039 0.00000 216 2S 0.00097 0.00162 0.01192 0.00018 0.00020 217 18 H 1S -0.00001 -0.00112 -0.00336 -0.00005 -0.00239 218 2S -0.00003 0.00005 -0.00317 -0.00005 -0.00013 201 202 203 204 205 201 2S 0.39107 202 3S 0.23914 0.29559 203 4PX 0.00000 0.00000 0.58604 204 4PY 0.00000 0.00000 0.00000 0.57448 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.48746 206 5PX 0.00000 0.00000 0.03175 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.06316 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.08430 209 14 H 1S 0.00000 0.00010 0.00001 0.00000 0.00000 210 2S 0.00011 0.00127 0.00085 -0.00001 0.00000 211 15 H 1S 0.00000 0.00018 0.00000 0.00001 0.00000 212 2S 0.00018 0.00184 0.00008 0.00123 0.00002 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00001 0.00048 -0.00002 0.00012 0.00000 215 17 H 1S -0.00025 -0.00289 -0.00115 -0.00034 -0.00001 216 2S -0.00298 -0.01134 -0.00845 -0.00010 0.00000 217 18 H 1S 0.04092 0.03718 0.04100 0.09228 0.00139 218 2S 0.00532 -0.00522 0.02580 0.04709 0.00071 206 207 208 209 210 206 5PX 0.04176 207 5PY 0.00000 0.06383 208 5PZ 0.00000 0.00000 0.05285 209 14 H 1S 0.00049 -0.00010 0.00000 0.21041 210 2S 0.00179 -0.00049 -0.00001 0.08279 0.09847 211 15 H 1S 0.00019 0.00051 0.00001 0.00000 0.00000 212 2S 0.00058 0.00127 0.00002 0.00000 -0.00006 213 16 H 1S -0.00001 -0.00012 0.00000 -0.00001 -0.00032 214 2S -0.00017 0.00036 0.00001 -0.00029 -0.00096 215 17 H 1S 0.00266 -0.00257 -0.00004 -0.00001 -0.00032 216 2S 0.00893 0.00110 0.00002 -0.00029 -0.00096 217 18 H 1S 0.00290 0.02601 0.00040 0.00000 0.00000 218 2S -0.00078 0.01453 0.00023 0.00000 -0.00006 211 212 213 214 215 211 15 H 1S 0.21162 212 2S 0.08025 0.09469 213 16 H 1S -0.00001 -0.00005 0.20938 214 2S 0.00000 0.00158 0.08151 0.09649 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20939 216 2S 0.00000 0.00000 0.00000 -0.00008 0.08151 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 218 2S 0.00000 -0.00009 0.00000 0.00000 -0.00005 216 217 218 216 2S 0.09649 217 18 H 1S 0.00000 0.21162 218 2S 0.00158 0.08025 0.09469 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98529 0.99265 0.99265 0.00000 2 2S 0.61629 0.30599 0.31030 -0.00431 3 3S 0.04717 0.01051 0.03666 -0.02615 4 4PX 1.99922 0.99960 0.99962 -0.00002 5 4PY 1.99823 0.99922 0.99901 0.00021 6 4PZ 1.99793 0.99896 0.99896 0.00000 7 5PX 0.13830 0.06858 0.06972 -0.00113 8 5PY 0.17715 0.12888 0.04828 0.08060 9 5PZ 0.02288 0.01215 0.01073 0.00142 10 6PX 0.00719 0.00264 0.00455 -0.00192 11 6PY 0.00131 -0.01873 0.02004 -0.03877 12 6PZ 0.00387 0.00170 0.00217 -0.00046 13 7D 0 1.68267 0.84122 0.84145 -0.00023 14 7D+1 1.68753 0.84377 0.84377 0.00000 15 7D-1 1.69002 0.84435 0.84567 -0.00131 16 7D+2 1.65315 0.82503 0.82812 -0.00309 17 7D-2 1.67949 0.83990 0.83959 0.00031 18 8D 0 0.29303 0.14665 0.14637 0.00028 19 8D+1 0.29770 0.14886 0.14884 0.00002 20 8D-1 0.30084 0.15089 0.14994 0.00095 21 8D+2 0.28838 0.14464 0.14374 0.00090 22 8D-2 0.29705 0.14873 0.14832 0.00041 23 2 Ag 1S 1.98529 0.99264 0.99265 -0.00001 24 2S 0.63188 0.30922 0.32267 -0.01345 25 3S -0.12794 -0.06972 -0.05822 -0.01149 26 4PX 1.99887 0.99944 0.99943 0.00001 27 4PY 1.99884 0.99942 0.99942 0.00000 28 4PZ 1.99813 0.99908 0.99906 0.00002 29 5PX 0.25077 0.11990 0.13087 -0.01097 30 5PY 0.24417 0.11771 0.12646 -0.00875 31 5PZ 0.03292 0.01742 0.01551 0.00191 32 6PX 0.02878 0.01407 0.01470 -0.00063 33 6PY -0.02224 -0.01570 -0.00655 -0.00915 34 6PZ 0.00588 0.00290 0.00298 -0.00008 35 7D 0 1.69087 0.84578 0.84509 0.00070 36 7D+1 1.69199 0.84632 0.84568 0.00064 37 7D-1 1.69235 0.84646 0.84589 0.00056 38 7D+2 1.63835 0.81964 0.81870 0.00094 39 7D-2 1.66188 0.84311 0.81877 0.02435 40 8D 0 0.29017 0.14474 0.14543 -0.00069 41 8D+1 0.29537 0.14732 0.14804 -0.00072 42 8D-1 0.29484 0.14707 0.14778 -0.00071 43 8D+2 0.29754 0.14839 0.14915 -0.00075 44 8D-2 0.29015 0.14079 0.14936 -0.00856 45 3 Ag 1S 1.98764 0.99381 0.99383 -0.00002 46 2S 0.79412 0.45434 0.33979 0.11455 47 3S 0.23291 0.15621 0.07670 0.07950 48 4PX 1.99792 0.99895 0.99897 -0.00002 49 4PY 1.99771 0.99881 0.99889 -0.00008 50 4PZ 1.99783 0.99888 0.99894 -0.00006 51 5PX 0.10280 0.06839 0.03440 0.03399 52 5PY 0.05073 0.02588 0.02484 0.00104 53 5PZ 0.01757 0.00931 0.00826 0.00105 54 6PX 0.04219 0.03404 0.00815 0.02589 55 6PY 0.00655 0.00335 0.00321 0.00014 56 6PZ -0.00009 0.00034 -0.00043 0.00077 57 7D 0 1.68537 0.84178 0.84358 -0.00180 58 7D+1 1.68643 0.84220 0.84423 -0.00203 59 7D-1 1.68628 0.84227 0.84401 -0.00174 60 7D+2 1.67234 0.83507 0.83727 -0.00220 61 7D-2 1.66505 0.83145 0.83359 -0.00214 62 8D 0 0.29893 0.15035 0.14858 0.00178 63 8D+1 0.30471 0.15338 0.15133 0.00205 64 8D-1 0.30470 0.15323 0.15147 0.00176 65 8D+2 0.29953 0.15086 0.14867 0.00220 66 8D-2 0.29984 0.15099 0.14884 0.00215 67 4 Ag 1S 1.98804 0.99401 0.99403 -0.00002 68 2S 0.76437 0.44591 0.31846 0.12745 69 3S 0.23002 0.15805 0.07197 0.08608 70 4PX 1.99799 0.99897 0.99902 -0.00005 71 4PY 1.99772 0.99882 0.99890 -0.00009 72 4PZ 1.99783 0.99888 0.99895 -0.00007 73 5PX 0.11047 0.06819 0.04228 0.02590 74 5PY 0.05495 0.02769 0.02726 0.00043 75 5PZ 0.01765 0.00931 0.00834 0.00096 76 6PX 0.03159 0.02476 0.00683 0.01793 77 6PY 0.00382 0.00236 0.00146 0.00090 78 6PZ 0.00013 0.00042 -0.00028 0.00070 79 7D 0 1.68650 0.84226 0.84424 -0.00199 80 7D+1 1.68789 0.84291 0.84498 -0.00207 81 7D-1 1.68694 0.84252 0.84443 -0.00191 82 7D+2 1.67521 0.83645 0.83876 -0.00230 83 7D-2 1.66432 0.83098 0.83334 -0.00236 84 8D 0 0.29822 0.15007 0.14815 0.00192 85 8D+1 0.30333 0.15273 0.15060 0.00213 86 8D-1 0.30415 0.15304 0.15111 0.00192 87 8D+2 0.29865 0.15047 0.14817 0.00230 88 8D-2 0.29987 0.15108 0.14879 0.00229 89 5 Ag 1S 1.98734 0.99367 0.99367 0.00000 90 2S 0.72472 0.35325 0.37147 -0.01822 91 3S 0.15827 0.06029 0.09798 -0.03769 92 4PX 1.99772 0.99886 0.99886 0.00000 93 4PY 1.99803 0.99913 0.99889 0.00024 94 4PZ 1.99787 0.99894 0.99893 0.00001 95 5PX 0.04469 0.02183 0.02287 -0.00104 96 5PY 0.16735 0.12529 0.04205 0.08324 97 5PZ 0.01957 0.01055 0.00902 0.00153 98 6PX 0.00492 0.00206 0.00286 -0.00080 99 6PY -0.02565 -0.02935 0.00369 -0.03304 100 6PZ -0.00114 -0.00082 -0.00033 -0.00049 101 7D 0 1.68714 0.84355 0.84359 -0.00005 102 7D+1 1.68901 0.84461 0.84440 0.00020 103 7D-1 1.68858 0.84371 0.84487 -0.00117 104 7D+2 1.66157 0.82957 0.83200 -0.00243 105 7D-2 1.67849 0.83954 0.83896 0.00058 106 8D 0 0.29702 0.14855 0.14847 0.00008 107 8D+1 0.30285 0.15133 0.15152 -0.00018 108 8D-1 0.30173 0.15124 0.15049 0.00076 109 8D+2 0.29942 0.15015 0.14926 0.00089 110 8D-2 0.29664 0.14845 0.14819 0.00027 111 6 Ag 1S 1.98804 0.99401 0.99403 -0.00002 112 2S 0.76431 0.44580 0.31851 0.12729 113 3S 0.22990 0.15791 0.07198 0.08593 114 4PX 1.99799 0.99897 0.99902 -0.00005 115 4PY 1.99772 0.99882 0.99890 -0.00009 116 4PZ 1.99783 0.99888 0.99895 -0.00007 117 5PX 0.11057 0.06826 0.04231 0.02596 118 5PY 0.05494 0.02768 0.02726 0.00042 119 5PZ 0.01765 0.00931 0.00834 0.00096 120 6PX 0.03163 0.02479 0.00684 0.01795 121 6PY 0.00383 0.00237 0.00146 0.00091 122 6PZ 0.00013 0.00041 -0.00028 0.00070 123 7D 0 1.68650 0.84226 0.84424 -0.00198 124 7D+1 1.68789 0.84291 0.84498 -0.00207 125 7D-1 1.68694 0.84252 0.84443 -0.00191 126 7D+2 1.67520 0.83645 0.83875 -0.00230 127 7D-2 1.66433 0.83098 0.83334 -0.00236 128 8D 0 0.29822 0.15007 0.14815 0.00191 129 8D+1 0.30333 0.15273 0.15060 0.00213 130 8D-1 0.30415 0.15303 0.15111 0.00192 131 8D+2 0.29865 0.15047 0.14817 0.00230 132 8D-2 0.29986 0.15107 0.14879 0.00228 133 7 Ag 1S 1.98765 0.99381 0.99383 -0.00002 134 2S 0.79419 0.45445 0.33974 0.11471 135 3S 0.23302 0.15634 0.07668 0.07966 136 4PX 1.99792 0.99895 0.99897 -0.00002 137 4PY 1.99771 0.99881 0.99889 -0.00008 138 4PZ 1.99783 0.99888 0.99894 -0.00006 139 5PX 0.10274 0.06835 0.03439 0.03396 140 5PY 0.05073 0.02589 0.02484 0.00105 141 5PZ 0.01756 0.00931 0.00826 0.00105 142 6PX 0.04218 0.03403 0.00814 0.02589 143 6PY 0.00653 0.00333 0.00320 0.00013 144 6PZ -0.00009 0.00034 -0.00043 0.00077 145 7D 0 1.68537 0.84178 0.84358 -0.00180 146 7D+1 1.68643 0.84220 0.84423 -0.00203 147 7D-1 1.68628 0.84227 0.84401 -0.00174 148 7D+2 1.67234 0.83507 0.83727 -0.00220 149 7D-2 1.66505 0.83145 0.83359 -0.00214 150 8D 0 0.29893 0.15036 0.14858 0.00178 151 8D+1 0.30471 0.15338 0.15133 0.00205 152 8D-1 0.30470 0.15323 0.15147 0.00176 153 8D+2 0.29953 0.15086 0.14867 0.00220 154 8D-2 0.29984 0.15100 0.14885 0.00215 155 8 N 1S 1.99873 0.99937 0.99937 0.00000 156 2S 0.86175 0.43081 0.43094 -0.00013 157 3S 0.74957 0.37484 0.37473 0.00011 158 4PX 1.14654 0.57308 0.57346 -0.00038 159 4PY 0.95813 0.47903 0.47911 -0.00008 160 4PZ 0.86510 0.43246 0.43264 -0.00018 161 5PX 0.33832 0.16903 0.16929 -0.00026 162 5PY -0.08040 -0.03947 -0.04093 0.00146 163 5PZ 0.33522 0.16760 0.16762 -0.00001 164 9 C 1S 1.99814 0.99907 0.99907 0.00000 165 2S 0.76134 0.38096 0.38038 0.00058 166 3S 0.48469 0.24229 0.24240 -0.00011 167 4PX 0.93831 0.46947 0.46884 0.00063 168 4PY 0.90915 0.45503 0.45412 0.00091 169 4PZ 0.73296 0.36666 0.36631 0.00035 170 5PX 0.04318 0.02074 0.02244 -0.00170 171 5PY 0.10926 0.05436 0.05490 -0.00054 172 5PZ 0.20377 0.10181 0.10196 -0.00015 173 10 C 1S 1.99818 0.99909 0.99909 0.00000 174 2S 0.74855 0.37430 0.37425 0.00005 175 3S 0.51010 0.25503 0.25507 -0.00005 176 4PX 0.92520 0.46268 0.46252 0.00015 177 4PY 0.94746 0.47373 0.47373 0.00000 178 4PZ 0.74958 0.37473 0.37485 -0.00012 179 5PX -0.02473 -0.01242 -0.01231 -0.00011 180 5PY 0.08358 0.04179 0.04178 0.00001 181 5PZ 0.24411 0.12206 0.12205 0.00000 182 11 C 1S 1.99817 0.99909 0.99909 0.00000 183 2S 0.75534 0.37768 0.37766 0.00001 184 3S 0.50379 0.25190 0.25189 0.00001 185 4PX 0.96199 0.48100 0.48099 0.00001 186 4PY 0.92251 0.46133 0.46118 0.00015 187 4PZ 0.71184 0.35596 0.35588 0.00008 188 5PX 0.14344 0.07173 0.07171 0.00001 189 5PY -0.05700 -0.02850 -0.02850 0.00000 190 5PZ 0.22439 0.11221 0.11218 0.00003 191 12 C 1S 1.99818 0.99909 0.99909 0.00000 192 2S 0.74855 0.37430 0.37425 0.00005 193 3S 0.51010 0.25503 0.25507 -0.00005 194 4PX 0.92522 0.46269 0.46253 0.00015 195 4PY 0.94744 0.47372 0.47372 0.00000 196 4PZ 0.74958 0.37473 0.37485 -0.00012 197 5PX -0.02462 -0.01237 -0.01225 -0.00011 198 5PY 0.08347 0.04174 0.04173 0.00001 199 5PZ 0.24411 0.12206 0.12205 0.00000 200 13 C 1S 1.99814 0.99907 0.99907 0.00000 201 2S 0.76134 0.38095 0.38038 0.00057 202 3S 0.48468 0.24229 0.24240 -0.00011 203 4PX 0.93825 0.46944 0.46881 0.00062 204 4PY 0.90921 0.45506 0.45415 0.00091 205 4PZ 0.73297 0.36666 0.36631 0.00035 206 5PX 0.04316 0.02073 0.02243 -0.00170 207 5PY 0.10931 0.05439 0.05492 -0.00054 208 5PZ 0.20377 0.10181 0.10196 -0.00015 209 14 H 1S 0.52049 0.26024 0.26025 0.00000 210 2S 0.23448 0.11723 0.11725 -0.00001 211 15 H 1S 0.52046 0.26024 0.26022 0.00001 212 2S 0.22589 0.11347 0.11243 0.00104 213 16 H 1S 0.51896 0.25948 0.25948 0.00000 214 2S 0.24006 0.12004 0.12002 0.00002 215 17 H 1S 0.51897 0.25948 0.25948 0.00000 216 2S 0.24006 0.12004 0.12002 0.00002 217 18 H 1S 0.52046 0.26024 0.26022 0.00001 218 2S 0.22590 0.11347 0.11243 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.477920 0.057438 0.111388 0.020778 0.003522 0.020763 2 Ag 0.057438 18.442772 0.081590 0.066694 0.065209 0.066691 3 Ag 0.111388 0.081590 18.813829 0.115415 0.017338 0.002112 4 Ag 0.020778 0.066694 0.115415 18.777158 0.131777 -0.014322 5 Ag 0.003522 0.065209 0.017338 0.131777 18.608884 0.131832 6 Ag 0.020763 0.066691 0.002112 -0.014322 0.131832 18.777041 7 Ag 0.111242 0.081546 -0.006362 0.002120 0.017337 0.115449 8 N 0.078594 0.016724 -0.013678 -0.001105 0.000267 -0.001113 9 C -0.015040 -0.001885 -0.007008 -0.000209 -0.000012 0.000718 10 C 0.001298 0.001833 -0.000609 -0.000012 0.000009 -0.000120 11 C -0.005433 -0.000549 0.001029 0.000021 -0.000001 0.000021 12 C 0.001288 0.001831 -0.001890 -0.000119 0.000009 -0.000012 13 C -0.015008 -0.001894 0.009072 0.000714 -0.000012 -0.000209 14 H 0.000990 0.000084 -0.000175 -0.000001 0.000000 -0.000001 15 H 0.005519 -0.004433 0.001518 -0.000048 -0.000020 0.000805 16 H 0.001923 -0.000193 0.000342 0.000003 -0.000001 -0.000005 17 H 0.001929 -0.000192 -0.000587 -0.000006 -0.000001 0.000003 18 H 0.005569 -0.004428 0.007747 0.000799 -0.000021 -0.000048 7 8 9 10 11 12 1 Ag 0.111242 0.078594 -0.015040 0.001298 -0.005433 0.001288 2 Ag 0.081546 0.016724 -0.001885 0.001833 -0.000549 0.001831 3 Ag -0.006362 -0.013678 -0.007008 -0.000609 0.001029 -0.001890 4 Ag 0.002120 -0.001105 -0.000209 -0.000012 0.000021 -0.000119 5 Ag 0.017337 0.000267 -0.000012 0.000009 -0.000001 0.000009 6 Ag 0.115449 -0.001113 0.000718 -0.000120 0.000021 -0.000012 7 Ag 18.814094 -0.013782 0.009066 -0.001908 0.001036 -0.000617 8 N -0.013782 6.390646 0.442585 -0.046003 -0.033899 -0.046000 9 C 0.009066 0.442585 5.267766 0.452103 -0.070348 -0.023011 10 C -0.001908 -0.046003 0.452103 5.081852 0.522971 -0.056256 11 C 0.001036 -0.033899 -0.070348 0.522971 5.000840 0.522963 12 C -0.000617 -0.046000 -0.023011 -0.056256 0.522963 5.081892 13 C -0.006996 0.442608 -0.194741 -0.023008 -0.070346 0.452098 14 H -0.000177 -0.000135 0.004009 -0.024445 0.324086 -0.024450 15 H 0.007824 -0.024868 0.327227 -0.045127 0.004712 -0.001057 16 H -0.000581 0.003491 -0.017219 0.316350 -0.018669 0.004164 17 H 0.000343 0.003490 0.000672 0.004163 -0.018672 0.316348 18 H 0.001527 -0.024865 0.006136 -0.001057 0.004712 -0.045140 13 14 15 16 17 18 1 Ag -0.015008 0.000990 0.005519 0.001923 0.001929 0.005569 2 Ag -0.001894 0.000084 -0.004433 -0.000193 -0.000192 -0.004428 3 Ag 0.009072 -0.000175 0.001518 0.000342 -0.000587 0.007747 4 Ag 0.000714 -0.000001 -0.000048 0.000003 -0.000006 0.000799 5 Ag -0.000012 0.000000 -0.000020 -0.000001 -0.000001 -0.000021 6 Ag -0.000209 -0.000001 0.000805 -0.000005 0.000003 -0.000048 7 Ag -0.006996 -0.000177 0.007824 -0.000581 0.000343 0.001527 8 N 0.442608 -0.000135 -0.024868 0.003491 0.003490 -0.024865 9 C -0.194741 0.004009 0.327227 -0.017219 0.000672 0.006136 10 C -0.023008 -0.024445 -0.045127 0.316350 0.004163 -0.001057 11 C -0.070346 0.324086 0.004712 -0.018669 -0.018672 0.004712 12 C 0.452098 -0.024450 -0.001057 0.004164 0.316348 -0.045140 13 C 5.267717 0.004008 0.006135 0.000672 -0.017215 0.327242 14 H 0.004008 0.474467 -0.000066 -0.001582 -0.001583 -0.000066 15 H 0.006135 -0.000066 0.466805 0.001516 0.000002 -0.000094 16 H 0.000672 -0.001582 0.001516 0.468896 -0.000082 0.000002 17 H -0.017215 -0.001583 0.000002 -0.000082 0.468896 0.001517 18 H 0.327242 -0.000066 -0.000094 0.000002 0.001517 0.466823 Mulliken atomic charges: 1 1 Ag 0.135318 2 Ag 0.131161 3 Ag -0.131070 4 Ag -0.099657 5 Ag 0.023885 6 Ag -0.099604 7 Ag -0.131160 8 N -0.172959 9 C -0.180807 10 C -0.182034 11 C -0.164474 12 C -0.182042 13 C -0.180837 14 H 0.245036 15 H 0.253651 16 H 0.240975 17 H 0.240975 18 H 0.253643 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135318 2 Ag 0.131161 3 Ag -0.131070 4 Ag -0.099657 5 Ag 0.023885 6 Ag -0.099604 7 Ag -0.131160 8 N -0.172959 9 C 0.072844 10 C 0.058941 11 C 0.080561 12 C 0.058933 13 C 0.072806 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 -0.010060 -0.010763 0.012538 0.000698 0.001417 0.000689 2 Ag -0.010763 0.012623 -0.004903 -0.010170 -0.008917 -0.010142 3 Ag 0.012538 -0.004903 0.290420 -0.013647 0.000285 -0.002227 4 Ag 0.000698 -0.010170 -0.013647 0.290307 0.018618 -0.023526 5 Ag 0.001417 -0.008917 0.000285 0.018618 -0.037679 0.018697 6 Ag 0.000689 -0.010142 -0.002227 -0.023526 0.018697 0.289945 7 Ag 0.012443 -0.004932 -0.023487 -0.002227 0.000293 -0.013636 8 N 0.002653 0.000189 0.000340 0.000089 -0.000025 0.000089 9 C -0.001235 0.000014 0.001412 0.000059 -0.000010 -0.000190 10 C 0.000073 0.000010 -0.000296 -0.000008 0.000000 0.000021 11 C -0.000015 0.000001 -0.000024 0.000000 0.000000 0.000000 12 C 0.000074 0.000010 0.000667 0.000021 0.000000 -0.000008 13 C -0.001243 0.000013 -0.007050 -0.000190 -0.000010 0.000059 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000229 0.000059 -0.000360 -0.000019 0.000007 0.000060 16 H -0.000026 0.000000 -0.000014 0.000000 0.000000 0.000001 17 H -0.000025 0.000000 0.000083 0.000001 0.000000 0.000000 18 H 0.000231 0.000059 0.003044 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.012443 0.002653 -0.001235 0.000073 -0.000015 0.000074 2 Ag -0.004932 0.000189 0.000014 0.000010 0.000001 0.000010 3 Ag -0.023487 0.000340 0.001412 -0.000296 -0.000024 0.000667 4 Ag -0.002227 0.000089 0.000059 -0.000008 0.000000 0.000021 5 Ag 0.000293 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.013636 0.000089 -0.000190 0.000021 0.000000 -0.000008 7 Ag 0.290813 0.000346 -0.007075 0.000669 -0.000024 -0.000297 8 N 0.000346 -0.000896 -0.001857 0.000288 -0.000005 0.000289 9 C -0.007075 -0.001857 0.013615 -0.002097 0.000157 0.000011 10 C 0.000669 0.000288 -0.002097 0.001221 -0.000082 -0.000217 11 C -0.000024 -0.000005 0.000157 -0.000082 0.000314 -0.000083 12 C -0.000297 0.000289 0.000011 -0.000217 -0.000083 0.001220 13 C 0.001411 -0.001852 0.000237 0.000012 0.000157 -0.002096 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003056 0.000434 -0.002863 0.000291 -0.000023 -0.000038 16 H 0.000083 0.000007 -0.000202 0.000099 -0.000027 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000026 0.000099 18 H -0.000360 0.000433 0.000009 -0.000038 -0.000023 0.000290 13 14 15 16 17 18 1 Ag -0.001243 0.000005 0.000229 -0.000026 -0.000025 0.000231 2 Ag 0.000013 0.000000 0.000059 0.000000 0.000000 0.000059 3 Ag -0.007050 0.000000 -0.000360 -0.000014 0.000083 0.003044 4 Ag -0.000190 0.000000 -0.000019 0.000000 0.000001 0.000060 5 Ag -0.000010 0.000000 0.000007 0.000000 0.000000 0.000007 6 Ag 0.000059 0.000000 0.000060 0.000001 0.000000 -0.000019 7 Ag 0.001411 0.000000 0.003056 0.000083 -0.000014 -0.000360 8 N -0.001852 0.000000 0.000434 0.000007 0.000007 0.000433 9 C 0.000237 -0.000006 -0.002863 -0.000202 -0.000011 0.000009 10 C 0.000012 0.000001 0.000291 0.000099 -0.000011 -0.000038 11 C 0.000157 0.000007 -0.000023 -0.000027 -0.000026 -0.000023 12 C -0.002096 0.000001 -0.000038 -0.000011 0.000099 0.000290 13 C 0.013583 -0.000006 0.000009 -0.000011 -0.000202 -0.002855 14 H -0.000006 -0.000022 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000183 0.000036 0.000000 -0.000005 16 H -0.000011 0.000001 0.000036 0.000085 0.000000 0.000000 17 H -0.000202 0.000001 0.000000 0.000000 0.000085 0.000036 18 H -0.002855 0.000000 -0.000005 0.000000 0.000036 0.000182 Mulliken atomic spin densities: 1 1 Ag 0.007685 2 Ag -0.036850 3 Ag 0.256780 4 Ag 0.260066 5 Ag -0.007319 6 Ag 0.259813 7 Ag 0.257061 8 N 0.000529 9 C -0.000033 10 C -0.000066 11 C 0.000305 12 C -0.000067 13 C -0.000033 14 H -0.000019 15 H 0.001055 16 H 0.000021 17 H 0.000021 18 H 0.001051 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376008 2 Ag 0.239730 3 Ag -0.168964 4 Ag -0.118184 5 Ag 0.032210 6 Ag -0.117899 7 Ag -0.169191 8 N -0.466945 9 C 0.091037 10 C -0.112390 11 C 0.072043 12 C -0.112489 13 C 0.091179 14 H 0.049289 15 H 0.105029 16 H 0.052335 17 H 0.052300 18 H 0.104901 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376008 2 Ag 0.239730 3 Ag -0.168964 4 Ag -0.118184 5 Ag 0.032210 6 Ag -0.117899 7 Ag -0.169191 8 N -0.466945 9 C 0.196066 10 C -0.060055 11 C 0.121332 12 C -0.060190 13 C 0.196079 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9374.6892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.3292 Y= -0.0003 Z= -0.0003 Tot= 8.3292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1383 YY= -168.8816 ZZ= -180.2754 XY= -0.0033 XZ= -0.0033 YZ= -1.0858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9602 YY= -12.7832 ZZ= -24.1770 XY= -0.0033 XZ= -0.0033 YZ= -1.0858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.1994 YYY= -0.0119 ZZZ= 0.0254 XYY= -57.7054 XXY= 0.0058 XXZ= -0.0128 XZZ= -113.2050 YZZ= 0.0008 YYZ= 0.0097 XYZ= -6.5931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7636.3650 YYYY= -3244.1871 ZZZZ= -251.9118 XXXY= -0.0627 XXXZ= -0.0075 YYYX= -0.0506 YYYZ= 2.6467 ZZZX= 0.1404 ZZZY= 9.1680 XXYY= -2168.3591 XXZZ= -1995.6662 YYZZ= -609.7074 XXYZ= -46.2052 YYXZ= 0.0123 ZZXY= 0.0006 N-N= 1.826339886778D+03 E-N=-6.422314194533D+03 KE= 6.245692023790D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28886 3.58207 84 (A)--O -0.27349 2.92186 85 (A)--O -0.25859 1.04122 86 (A)--O -0.19923 0.64851 87 (A)--O -0.19538 0.75923 88 (A)--O -0.12816 0.52930 89 (A)--V -0.08724 0.53413 90 (A)--V -0.07421 1.54098 91 (A)--V -0.06742 0.60398 92 (A)--V -0.05545 1.37098 93 (A)--V -0.04499 0.25833 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28654 3.59390 84 (A)--O -0.27249 3.02552 85 (A)--O -0.25624 0.95403 86 (A)--O -0.19212 0.63873 87 (A)--O -0.18771 0.74118 88 (A)--V -0.09224 0.51620 89 (A)--V -0.08500 0.55083 90 (A)--V -0.07419 1.54217 91 (A)--V -0.06266 0.58447 92 (A)--V -0.05544 1.37023 93 (A)--V -0.04339 0.25752 Total kinetic energy from orbitals= 6.245692023790D+02 Exact polarizability: 557.785 0.007 504.196 0.068 -2.473 191.707 Approx polarizability:1011.958 0.1061175.843 0.067 -6.584 344.250 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00020 0.00007 0.00007 2 Ag(107 0.00000 0.00023 0.00008 0.00008 3 Ag(107 0.00002 -0.00356 -0.00127 -0.00119 4 Ag(107 0.00002 -0.00414 -0.00148 -0.00138 5 Ag(107 0.00000 0.00074 0.00026 0.00025 6 Ag(107 0.00002 -0.00414 -0.00148 -0.00138 7 Ag(107 0.00002 -0.00357 -0.00127 -0.00119 8 N(14) -0.00112 -0.36124 -0.12890 -0.12050 9 C(13) 0.00390 4.38345 1.56412 1.46216 10 C(13) 0.00044 0.49659 0.17720 0.16564 11 C(13) 0.00006 0.06908 0.02465 0.02304 12 C(13) 0.00044 0.49567 0.17687 0.16534 13 C(13) 0.00389 4.36981 1.55926 1.45761 14 H(1) 0.00000 -0.01717 -0.00613 -0.00573 15 H(1) 0.00005 0.21794 0.07777 0.07270 16 H(1) 0.00000 0.00492 0.00175 0.00164 17 H(1) 0.00000 0.00493 0.00176 0.00164 18 H(1) 0.00005 0.21872 0.07804 0.07296 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007413 0.012470 -0.005057 2 Atom 0.012278 0.009829 -0.022108 3 Atom -0.002565 0.000146 0.002418 4 Atom -0.004080 0.001144 0.002936 5 Atom -0.007385 0.013439 -0.006054 6 Atom -0.004074 0.001145 0.002928 7 Atom -0.002575 0.000146 0.002429 8 Atom 0.000207 0.001355 -0.001562 9 Atom 0.001738 0.000388 -0.002126 10 Atom 0.001457 -0.000424 -0.001032 11 Atom 0.000433 0.000028 -0.000461 12 Atom 0.001454 -0.000423 -0.001031 13 Atom 0.001734 0.000389 -0.002123 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002780 -0.000551 -0.002229 16 Atom 0.000695 -0.000251 -0.000444 17 Atom 0.000694 -0.000250 -0.000443 18 Atom 0.002776 -0.000550 -0.002225 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000011 -0.000004 -0.002371 2 Atom -0.000005 0.000004 0.000165 3 Atom 0.005505 -0.002070 0.001230 4 Atom -0.005890 -0.002336 -0.001235 5 Atom 0.000012 0.000003 0.002789 6 Atom 0.005897 0.002335 -0.001233 7 Atom -0.005500 0.002065 0.001230 8 Atom -0.000001 0.000000 -0.000315 9 Atom -0.002522 0.000317 -0.000327 10 Atom 0.000128 -0.000028 -0.000069 11 Atom 0.000000 0.000000 -0.000035 12 Atom -0.000128 0.000030 -0.000069 13 Atom 0.002515 -0.000315 -0.000324 14 Atom 0.000000 0.000000 -0.000009 15 Atom -0.000848 0.000040 -0.000183 16 Atom 0.000184 -0.000029 -0.000021 17 Atom -0.000183 0.000028 -0.000021 18 Atom 0.000844 -0.000042 -0.000183 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 0.161 0.057 0.054 1.0000 -0.0004 0.0011 1 Ag(107 Bbb -0.0054 0.117 0.042 0.039 -0.0010 0.1317 0.9913 Bcc 0.0128 -0.277 -0.099 -0.093 0.0006 0.9913 -0.1317 Baa -0.0221 0.480 0.171 0.160 -0.0001 -0.0052 1.0000 2 Ag(107 Bbb 0.0098 -0.213 -0.076 -0.071 0.0019 1.0000 0.0052 Bcc 0.0123 -0.266 -0.095 -0.089 1.0000 -0.0019 0.0001 Baa -0.0075 0.162 0.058 0.054 0.7688 -0.5947 0.2352 3 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 -0.0635 0.2950 0.9534 Bcc 0.0045 -0.098 -0.035 -0.033 0.6364 0.7479 -0.1890 Baa -0.0085 0.185 0.066 0.062 0.8191 0.5281 0.2240 4 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 -0.1010 -0.2517 0.9625 Bcc 0.0050 -0.109 -0.039 -0.036 -0.5647 0.8110 0.1529 Baa -0.0074 0.160 0.057 0.053 1.0000 -0.0004 -0.0012 5 Ag(107 Bbb -0.0064 0.140 0.050 0.047 0.0011 -0.1389 0.9903 Bcc 0.0138 -0.300 -0.107 -0.100 0.0006 0.9903 0.1389 Baa -0.0085 0.185 0.066 0.062 0.8189 -0.5284 -0.2240 6 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 0.1012 -0.2513 0.9626 Bcc 0.0050 -0.109 -0.039 -0.036 0.5649 0.8110 0.1523 Baa -0.0075 0.162 0.058 0.054 0.7691 0.5945 -0.2347 7 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 0.0635 0.2943 0.9536 Bcc 0.0045 -0.098 -0.035 -0.033 -0.6359 0.7483 -0.1886 Baa -0.0016 -0.062 -0.022 -0.021 0.0003 0.1060 0.9944 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 0.0007 -0.0004 Bcc 0.0014 0.054 0.019 0.018 -0.0007 0.9944 -0.1060 Baa -0.0022 -0.291 -0.104 -0.097 0.0038 0.1305 0.9914 9 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.6126 0.7833 -0.1055 Bcc 0.0037 0.498 0.178 0.166 0.7904 -0.6078 0.0770 Baa -0.0010 -0.140 -0.050 -0.047 0.0056 0.1104 0.9939 10 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 -0.0691 0.9916 -0.1097 Bcc 0.0015 0.197 0.070 0.066 0.9976 0.0681 -0.0132 Baa -0.0005 -0.062 -0.022 -0.021 0.0001 0.0721 0.9974 11 C(13) Bbb 0.0000 0.004 0.001 0.001 0.0010 0.9974 -0.0721 Bcc 0.0004 0.058 0.021 0.019 1.0000 -0.0010 -0.0001 Baa -0.0010 -0.139 -0.050 -0.047 -0.0065 0.1104 0.9939 12 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 0.0691 0.9916 -0.1097 Bcc 0.0015 0.196 0.070 0.066 0.9976 -0.0680 0.0141 Baa -0.0022 -0.290 -0.104 -0.097 -0.0032 0.1291 0.9916 13 C(13) Bbb -0.0015 -0.206 -0.073 -0.069 -0.6128 0.7834 -0.1039 Bcc 0.0037 0.496 0.177 0.166 0.7903 0.6080 -0.0766 Baa -0.0003 -0.153 -0.054 -0.051 0.0001 0.0895 0.9960 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 0.0001 0.9960 -0.0895 Bcc 0.0005 0.252 0.090 0.084 1.0000 -0.0001 -0.0001 Baa -0.0022 -1.200 -0.428 -0.400 0.0112 0.1127 0.9936 15 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2343 0.9657 -0.1121 Bcc 0.0030 1.592 0.568 0.531 0.9721 -0.2341 0.0156 Baa -0.0004 -0.238 -0.085 -0.079 0.0092 0.0983 0.9951 16 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 -0.1863 0.9779 -0.0949 Bcc 0.0007 0.389 0.139 0.130 0.9825 0.1845 -0.0273 Baa -0.0004 -0.238 -0.085 -0.079 -0.0090 0.0985 0.9951 17 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.1863 0.9779 -0.0951 Bcc 0.0007 0.389 0.139 0.130 0.9824 -0.1845 0.0271 Baa -0.0022 -1.198 -0.428 -0.400 -0.0107 0.1126 0.9936 18 H(1) Bbb -0.0007 -0.391 -0.140 -0.130 -0.2336 0.9659 -0.1120 Bcc 0.0030 1.589 0.567 0.530 0.9723 0.2333 -0.0160 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 18:49:39 2008, MaxMem= 1009254400 cpu: 8.3 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4657 LenP2D= 27491. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 16 18:51:12 2008, MaxMem= 1009254400 cpu: 93.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 18:51:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 19:14:49 2008, MaxMem= 1009254400 cpu: 2690.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.27697372D+00-1.05379442D-04-1.09772765D-04 Polarizability= 5.57784538D+02 6.61007870D-03 5.04196359D+02 6.83396007D-02-2.47295122D+00 1.91707185D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000009196 -0.000005758 0.000001331 2 47 0.000000177 0.000002485 0.000005233 3 47 0.000004145 -0.000000191 0.000002278 4 47 -0.000006080 0.000000220 -0.000005006 5 47 0.000004957 -0.000000184 -0.000002490 6 47 -0.000000340 0.000000085 -0.000005587 7 47 0.000004722 -0.000000368 -0.000000187 8 7 -0.000001665 0.000001330 0.000007012 9 6 0.000004178 0.000008008 -0.000004065 10 6 -0.000011780 -0.000010714 0.000008585 11 6 0.000007713 0.000002178 -0.000003819 12 6 -0.000000953 0.000000301 0.000000732 13 6 0.000003522 0.000000045 -0.000002995 14 1 -0.000000815 -0.000000759 0.000000118 15 1 -0.000000491 -0.000002497 0.000000341 16 1 0.000002990 0.000004458 -0.000001911 17 1 0.000000106 -0.000000892 -0.000000467 18 1 -0.000001190 0.000002254 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011780 RMS 0.000004198 Leave Link 716 at Wed Jul 16 19:15:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Leave Link 106 at Wed Jul 16 19:15:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3398867784 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 19:16:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18263. 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= 1146 NPtTot= 219304 NUsed= 227399 NTot= 227431 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 19:17:05 2008, MaxMem= 1009254400 cpu: 21.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.8624515185 hartrees. Leave Link 303 at Wed Jul 16 19:17:35 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 19:18:31 2008, MaxMem= 1009254400 cpu: 3.3 (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. Two-electron integral symmetry not used. 227398 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119740. IEnd= 435362 IEndB= 435362 NGot=1009254400 MDV= 278349909 LenX= 278349909 Symmetry 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= -1268.85994858593 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85994858593 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 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=4.75D-04 MaxDP=1.41D-02 OVMax= 6.34D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86026892028 Delta-E= -0.000320334349 Rises=F Damp=T DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86026892028 IErMin= 2 ErrMin= 7.71D-04 ErrMax= 7.71D-04 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: -0.421D+00 0.142D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.418D+00 0.142D+01 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=6.62D-03 DE=-3.20D-04 OVMax= 2.74D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.86090731194 Delta-E= -0.000638391666 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86090731194 IErMin= 3 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.200D+00 0.616D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D+00 0.614D+00 0.585D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=1.09D-03 DE=-6.38D-04 OVMax= 2.04D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86093622021 Delta-E= -0.000028908265 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86093622021 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.381D-01 0.146D+00 0.312D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.677D-01 0.932D+00 Coeff: -0.380D-01 0.146D+00 0.311D+00 0.581D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.01D-03 DE=-2.89D-05 OVMax= 1.24D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86094075398 Delta-E= -0.000004533773 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86094075398 IErMin= 5 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.129D-01-0.126D-02 0.105D+00 0.388D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: 0.129D-01-0.126D-02 0.104D+00 0.388D+00 0.496D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=5.15D-04 DE=-4.53D-06 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86094311460 Delta-E= -0.000002360622 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86094311460 IErMin= 6 ErrMin= 5.32D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.280D-01 0.109D-01 0.910D-01 0.258D+00 0.650D+00 Coeff: 0.185D-01-0.280D-01 0.109D-01 0.910D-01 0.258D+00 0.650D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.24D-04 DE=-2.36D-06 OVMax= 3.58D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86094336680 Delta-E= -0.000000252198 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86094336680 IErMin= 7 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02-0.159D-01-0.388D-02 0.128D-01 0.941D-01 0.319D+00 Coeff-Com: 0.585D+00 Coeff: 0.966D-02-0.159D-01-0.388D-02 0.128D-01 0.941D-01 0.319D+00 Coeff: 0.585D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=3.77D-05 DE=-2.52D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86094338352 Delta-E= -0.000000016716 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86094338352 IErMin= 8 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.800D-03-0.413D-02-0.118D-01-0.166D-01-0.629D-02 Coeff-Com: 0.266D+00 0.774D+00 Coeff: 0.208D-03-0.800D-03-0.413D-02-0.118D-01-0.166D-01-0.629D-02 Coeff: 0.266D+00 0.774D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=1.95D-05 DE=-1.67D-08 OVMax= 8.99D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86094338829 Delta-E= -0.000000004771 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86094338829 IErMin= 9 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.173D-02-0.830D-03-0.495D-02-0.178D-01-0.416D-01 Coeff-Com: 0.529D-02 0.271D+00 0.788D+00 Coeff: -0.113D-02 0.173D-02-0.830D-03-0.495D-02-0.178D-01-0.416D-01 Coeff: 0.529D-02 0.271D+00 0.788D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=8.46D-06 DE=-4.77D-09 OVMax= 3.60D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86094338900 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86094338900 IErMin=10 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 6.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.109D-02 0.157D-03-0.900D-03-0.706D-02-0.218D-01 Coeff-Com: -0.395D-01 0.238D-01 0.444D+00 0.601D+00 Coeff: -0.671D-03 0.109D-02 0.157D-03-0.900D-03-0.706D-02-0.218D-01 Coeff: -0.395D-01 0.238D-01 0.444D+00 0.601D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.82D-06 DE=-7.13D-10 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86094338915 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86094338915 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.218D-03 0.273D-03 0.752D-03 0.709D-03-0.212D-02 Coeff-Com: -0.225D-01-0.564D-01 0.324D-01 0.302D+00 0.745D+00 Coeff: -0.126D-03 0.218D-03 0.273D-03 0.752D-03 0.709D-03-0.212D-02 Coeff: -0.225D-01-0.564D-01 0.324D-01 0.302D+00 0.745D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=2.06D-06 DE=-1.52D-10 OVMax= 7.13D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86094338917 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86094338917 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-06 0.323D-06 0.906D-04 0.360D-03 0.991D-03 0.109D-02 Coeff-Com: -0.514D-02-0.242D-01-0.339D-01 0.697D-01 0.301D+00 0.690D+00 Coeff: -0.726D-06 0.323D-06 0.906D-04 0.360D-03 0.991D-03 0.109D-02 Coeff: -0.514D-02-0.242D-01-0.339D-01 0.697D-01 0.301D+00 0.690D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=4.58D-07 DE=-1.59D-11 OVMax= 1.55D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86094338917 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86094338917 IErMin=13 ErrMin= 7.15D-08 ErrMax= 7.15D-08 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.338D-04-0.787D-05 0.270D-04 0.290D-03 0.828D-03 Coeff-Com: 0.172D-02-0.159D-04-0.189D-01-0.230D-01-0.748D-02 0.306D+00 Coeff-Com: 0.740D+00 Coeff: 0.188D-04-0.338D-04-0.787D-05 0.270D-04 0.290D-03 0.828D-03 Coeff: 0.172D-02-0.159D-04-0.189D-01-0.230D-01-0.748D-02 0.306D+00 Coeff: 0.740D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.20D-09 MaxDP=2.10D-07 DE=-3.18D-12 OVMax= 5.52D-07 SCF Done: E(UB+HF-LYP) = -1268.86094339 A.U. after 13 cycles Convg = 0.6202D-08 -V/T = 3.0315 S**2 = 0.7574 KE= 6.245827313221D+02 PE=-6.422905276414D+03 EE= 2.702599150185D+03 Annihilation of the first spin contaminant: