Entering Gaussian System, Link 0=g03 Input=pAg7Z00n2.gjf Output=pAg7Z00n2.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-24373.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 24374. 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=pAg7Z00n2.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------- #p opt freq=raman b3lyp/lanl2dz geom=connectivity pop=regular ------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Jul 16 10:22:18 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 161.19689 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 82.07476 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 10:22:31 2008, MaxMem= 1009254400 cpu: 3.1 (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) 75.5985 estimate D2E/DX2 ! ! D2 D(4,2,8,13) -97.8141 estimate D2E/DX2 ! ! D3 D(6,2,8,9) -81.9682 estimate D2E/DX2 ! ! D4 D(6,2,8,13) 104.6192 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) 90.0 estimate D2E/DX2 ! ! D10 D(3,1,8,13) -84.6448 estimate D2E/DX2 ! ! D11 D(7,1,8,9) -93.2657 estimate D2E/DX2 ! ! D12 D(7,1,8,13) 92.0895 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 10:22:42 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 0.141079 -1.013424 -3.005086 10 6 0 -0.104601 -0.881795 -4.429312 11 6 0 0.054377 0.319225 -5.055551 12 6 0 0.194455 1.475442 -4.262824 13 6 0 0.174731 1.349287 -2.864181 14 1 0 0.128067 0.385277 -6.139331 15 1 0 -0.094147 -1.929616 -2.488366 16 1 0 0.000439 -1.859550 -4.990790 17 1 0 0.270672 2.464737 -4.702931 18 1 0 0.234799 2.228379 -2.227712 --------------------------------------------------------------------- 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 5.800539 4.981520 7.526538 8.451746 10 C 4.517445 7.188861 6.328788 8.952856 9.853899 11 C 5.065911 7.766800 6.795097 9.548999 10.445067 12 C 4.515131 7.124484 6.176427 8.939291 9.761430 13 C 3.170905 5.732474 4.925628 7.608790 8.360130 14 H 6.152741 8.853141 7.799833 10.588507 11.530976 15 H 3.150277 5.540586 4.945115 7.232712 8.106431 16 H 5.325965 7.916776 6.997734 9.550182 10.540611 17 H 5.316554 7.811412 6.841542 9.600925 10.387702 18 H 3.159669 5.417331 4.715755 7.294216 7.935144 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 7.612727 5.229341 1.377202 0.000000 10 C 8.896252 6.361383 2.411931 1.451243 0.000000 11 C 9.565471 6.952427 2.810619 2.447014 1.363780 12 C 9.019354 6.448562 2.419054 2.789122 2.381956 13 C 7.689926 5.216610 1.361727 2.367147 2.739596 14 H 10.636793 7.996735 3.896610 3.432204 2.140974 15 H 7.178228 4.952077 2.087637 1.077841 2.205746 16 H 9.558163 7.104830 3.391189 2.163037 1.132385 17 H 9.705029 7.150544 3.386190 3.872605 3.378605 18 H 7.406792 5.068959 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 -2.011209 0.043073 0.017819 2 47 0 0.687777 -0.001368 -0.148899 3 47 0 -0.749433 -2.402111 -0.072314 4 47 0 2.135746 -2.421375 0.301218 5 47 0 3.362317 -0.045406 -0.314107 6 47 0 2.220617 2.309391 0.239426 7 47 0 -0.564353 2.506354 -0.033843 8 7 0 -4.267326 0.001990 0.019270 9 6 0 -4.950135 -0.053692 1.213991 10 6 0 -6.375459 0.216016 1.171391 11 6 0 -7.077025 0.073380 0.010634 12 6 0 -6.359441 -0.073901 -1.192802 13 6 0 -4.955551 -0.077795 -1.153028 14 1 0 -8.163895 0.017841 0.011223 15 1 0 -4.374127 0.168410 2.097521 16 1 0 -6.877348 0.115310 2.181471 17 1 0 -6.860836 -0.137910 -2.153382 18 1 0 -4.375508 -0.143901 -2.069917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1942626 0.0915065 0.0640152 Leave Link 202 at Wed Jul 16 10:22:54 2008, MaxMem= 1009254400 cpu: 3.8 (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 1860.2074188216 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 10:23:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4368 LenP2D= 18405. 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 10:23:23 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:23:34 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= 10026.0185383404 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 10:23:55 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= -1267.43569990897 DIIS: error= 1.28D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.43569990897 IErMin= 1 ErrMin= 1.28D-01 ErrMax= 1.28D-01 EMaxC= 1.00D-01 BMatC= 8.96D+00 BMatP= 8.96D+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= -0.049 Goal= None Shift= 0.000 Gap= 0.382 Goal= None Shift= 0.000 GapD= -0.049 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.12D-02 MaxDP=7.16D-01 OVMax= 9.58D-01 Cycle 2 Pass 1 IDiag 1: E= -1267.65119000232 Delta-E= -0.215490093346 Rises=F Damp=T DIIS: error= 1.10D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.65119000232 IErMin= 2 ErrMin= 1.10D-01 ErrMax= 1.10D-01 EMaxC= 1.00D-01 BMatC= 5.88D+00 BMatP= 8.96D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.279D+01 0.379D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.179 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.65D-02 MaxDP=7.01D-01 DE=-2.15D-01 OVMax= 7.75D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.18987178810 Delta-E= -0.538681785785 Rises=F Damp=F DIIS: error= 4.85D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.18987178810 IErMin= 3 ErrMin= 4.85D-02 ErrMax= 4.85D-02 EMaxC= 1.00D-01 BMatC= 2.71D+00 BMatP= 5.88D+00 IDIUse=3 WtCom= 5.15D-01 WtEn= 4.85D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.257D+00 0.826D-01 0.661D+00 Coeff-En: 0.262D+00 0.584D-02 0.732D+00 Coeff: 0.259D+00 0.454D-01 0.695D+00 Gap= 0.029 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.04D-03 MaxDP=1.51D-01 DE=-5.39D-01 OVMax= 3.25D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.59357695413 Delta-E= -0.403705166026 Rises=F Damp=F DIIS: error= 2.78D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.59357695413 IErMin= 4 ErrMin= 2.78D-02 ErrMax= 2.78D-02 EMaxC= 1.00D-01 BMatC= 8.05D-01 BMatP= 2.71D+00 IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-01 Coeff-Com: 0.554D+00-0.621D+00 0.435D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.284D+00 0.716D+00 Coeff: 0.400D+00-0.449D+00 0.393D+00 0.655D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.78D-03 MaxDP=7.69D-02 DE=-4.04D-01 OVMax= 1.97D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.81410573483 Delta-E= -0.220528780701 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.81410573483 IErMin= 5 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 8.02D-02 BMatP= 8.05D-01 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: 0.278D+00-0.321D+00 0.225D+00 0.406D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.495D-02 0.995D+00 Coeff: 0.237D+00-0.274D+00 0.192D+00 0.347D+00 0.497D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=3.83D-02 DE=-2.21D-01 OVMax= 6.77D-02 Cycle 6 Pass 1 IDiag 1: E= -1268.83277274937 Delta-E= -0.018667014545 Rises=F Damp=F DIIS: error= 6.72D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83277274937 IErMin= 6 ErrMin= 6.72D-03 ErrMax= 6.72D-03 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 8.02D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.72D-02 Coeff-Com: 0.105D+00-0.120D+00 0.167D-01 0.354D-01 0.328D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.227D+00 0.773D+00 Coeff: 0.978D-01-0.112D+00 0.156D-01 0.330D-01 0.321D+00 0.644D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.06D-04 MaxDP=2.12D-02 DE=-1.87D-02 OVMax= 3.38D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.83902090789 Delta-E= -0.006248158513 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83902090789 IErMin= 7 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 2.10D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.458D-01-0.515D-01-0.107D-01-0.179D-01 0.167D+00 0.413D+00 Coeff-Com: 0.454D+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: 0.451D-01-0.507D-01-0.106D-01-0.176D-01 0.165D+00 0.407D+00 Coeff: 0.462D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=8.25D-03 DE=-6.25D-03 OVMax= 1.33D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.83958268442 Delta-E= -0.000561776536 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83958268442 IErMin= 8 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.192D-01-0.215D-01-0.522D-02-0.125D-01 0.231D-01 0.751D-01 Coeff-Com: 0.223D+00 0.699D+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: 0.191D-01-0.214D-01-0.520D-02-0.124D-01 0.230D-01 0.748D-01 Coeff: 0.222D+00 0.700D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=1.80D-03 DE=-5.62D-04 OVMax= 5.92D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.83963594919 Delta-E= -0.000053264764 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83963594919 IErMin= 9 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.901D-02-0.102D-01-0.409D-03-0.371D-02-0.112D-01-0.241D-01 Coeff-Com: 0.461D-01 0.329D+00 0.665D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.899D-02-0.102D-01-0.409D-03-0.371D-02-0.112D-01-0.240D-01 Coeff: 0.460D-01 0.328D+00 0.666D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=8.79D-04 DE=-5.33D-05 OVMax= 5.64D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.83965523332 Delta-E= -0.000019284136 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83965523332 IErMin=10 ErrMin= 8.68D-05 ErrMax= 8.68D-05 EMaxC= 1.00D-01 BMatC= 5.55D-06 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.397D-02 0.256D-03-0.116D-02-0.961D-02-0.240D-01 Coeff-Com: -0.482D-02 0.714D-01 0.308D+00 0.660D+00 Coeff: 0.348D-02-0.397D-02 0.256D-03-0.116D-02-0.961D-02-0.240D-01 Coeff: -0.482D-02 0.714D-01 0.308D+00 0.660D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=5.94D-04 DE=-1.93D-05 OVMax= 3.59D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.83965887076 Delta-E= -0.000003637442 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83965887076 IErMin=11 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 5.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-03-0.927D-03 0.347D-03 0.206D-03-0.239D-02-0.690D-02 Coeff-Com: -0.128D-01-0.378D-01 0.573D-02 0.326D+00 0.728D+00 Coeff: 0.816D-03-0.927D-03 0.347D-03 0.206D-03-0.239D-02-0.690D-02 Coeff: -0.128D-01-0.378D-01 0.573D-02 0.326D+00 0.728D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.12D-04 DE=-3.64D-06 OVMax= 2.31D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.83965960454 Delta-E= -0.000000733781 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83965960454 IErMin=12 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-04-0.402D-04 0.125D-03 0.278D-03 0.438D-03 0.331D-03 Coeff-Com: -0.457D-02-0.283D-01-0.378D-01 0.526D-01 0.339D+00 0.678D+00 Coeff: 0.365D-04-0.402D-04 0.125D-03 0.278D-03 0.438D-03 0.331D-03 Coeff: -0.457D-02-0.283D-01-0.378D-01 0.526D-01 0.339D+00 0.678D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.21D-04 DE=-7.34D-07 OVMax= 1.06D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.83965971862 Delta-E= -0.000000114073 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83965971862 IErMin=13 ErrMin= 7.65D-06 ErrMax= 7.65D-06 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.183D-03 0.395D-05 0.149D-03 0.706D-03 0.133D-02 Coeff-Com: -0.351D-04-0.919D-02-0.213D-01-0.237D-01 0.853D-01 0.415D+00 Coeff-Com: 0.552D+00 Coeff: -0.162D-03 0.183D-03 0.395D-05 0.149D-03 0.706D-03 0.133D-02 Coeff: -0.351D-04-0.919D-02-0.213D-01-0.237D-01 0.853D-01 0.415D+00 Coeff: 0.552D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=5.43D-05 DE=-1.14D-07 OVMax= 4.54D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.83965974984 Delta-E= -0.000000031221 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83965974984 IErMin=14 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.147D-03-0.267D-04 0.397D-04 0.308D-03 0.628D-03 Coeff-Com: 0.172D-02 0.561D-02 0.636D-02-0.215D-01-0.714D-01-0.486D-01 Coeff-Com: 0.197D+00 0.930D+00 Coeff: -0.130D-03 0.147D-03-0.267D-04 0.397D-04 0.308D-03 0.628D-03 Coeff: 0.172D-02 0.561D-02 0.636D-02-0.215D-01-0.714D-01-0.486D-01 Coeff: 0.197D+00 0.930D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=5.50D-05 DE=-3.12D-08 OVMax= 4.31D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.83965976506 Delta-E= -0.000000015216 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.83965976506 IErMin=15 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.780D-04-0.142D-04 0.394D-05 0.671D-04 0.126D-03 Coeff-Com: 0.686D-03 0.360D-02 0.669D-02-0.152D-02-0.417D-01-0.802D-01 Coeff-Com: -0.230D-03 0.367D+00 0.745D+00 Coeff: -0.693D-04 0.780D-04-0.142D-04 0.394D-05 0.671D-04 0.126D-03 Coeff: 0.686D-03 0.360D-02 0.669D-02-0.152D-02-0.417D-01-0.802D-01 Coeff: -0.230D-03 0.367D+00 0.745D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=3.03D-05 DE=-1.52D-08 OVMax= 2.02D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.83965976916 Delta-E= -0.000000004103 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.83965976916 IErMin=16 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.224D-04 0.109D-05-0.765D-05-0.670D-04-0.137D-03 Coeff-Com: -0.311D-03-0.232D-03 0.128D-02 0.882D-02 0.451D-02-0.272D-01 Coeff-Com: -0.850D-01-0.158D+00 0.495D+00 0.761D+00 Coeff: -0.197D-04 0.224D-04 0.109D-05-0.765D-05-0.670D-04-0.137D-03 Coeff: -0.311D-03-0.232D-03 0.128D-02 0.882D-02 0.451D-02-0.272D-01 Coeff: -0.850D-01-0.158D+00 0.495D+00 0.761D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.00D-07 MaxDP=3.12D-05 DE=-4.10D-09 OVMax= 1.97D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.83965977177 Delta-E= -0.000000002614 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.83965977177 IErMin=17 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-05-0.681D-05 0.434D-05-0.516D-05-0.523D-04-0.103D-03 Coeff-Com: -0.389D-03-0.142D-02-0.144D-02 0.468D-02 0.151D-01 0.123D-01 Coeff-Com: -0.455D-01-0.182D+00-0.219D-01 0.389D+00 0.832D+00 Coeff: 0.618D-05-0.681D-05 0.434D-05-0.516D-05-0.523D-04-0.103D-03 Coeff: -0.389D-03-0.142D-02-0.144D-02 0.468D-02 0.151D-01 0.123D-01 Coeff: -0.455D-01-0.182D+00-0.219D-01 0.389D+00 0.832D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=1.87D-05 DE=-2.61D-09 OVMax= 1.40D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.83965977273 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 4.92D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.83965977273 IErMin=18 ErrMin= 4.92D-07 ErrMax= 4.92D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.157D-04 0.205D-05-0.869D-06-0.974D-05-0.212D-04 Coeff-Com: -0.105D-03-0.729D-03-0.133D-02-0.117D-02 0.671D-02 0.169D-01 Coeff-Com: 0.954D-02-0.116D-01-0.261D+00-0.804D-01 0.560D+00 0.763D+00 Coeff: 0.139D-04-0.157D-04 0.205D-05-0.869D-06-0.974D-05-0.212D-04 Coeff: -0.105D-03-0.729D-03-0.133D-02-0.117D-02 0.671D-02 0.169D-01 Coeff: 0.954D-02-0.116D-01-0.261D+00-0.804D-01 0.560D+00 0.763D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=1.32D-05 DE=-9.62D-10 OVMax= 9.14D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.83965977308 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.83965977308 IErMin=19 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-05-0.105D-04 0.198D-07-0.445D-06 0.263D-05 0.689D-05 Coeff-Com: 0.513D-04 0.109D-03-0.272D-03-0.206D-02-0.157D-02 0.214D-02 Coeff-Com: 0.153D-01 0.508D-01-0.119D+00-0.127D+00-0.151D-01 0.340D+00 Coeff-Com: 0.857D+00 Coeff: 0.929D-05-0.105D-04 0.198D-07-0.445D-06 0.263D-05 0.689D-05 Coeff: 0.513D-04 0.109D-03-0.272D-03-0.206D-02-0.157D-02 0.214D-02 Coeff: 0.153D-01 0.508D-01-0.119D+00-0.127D+00-0.151D-01 0.340D+00 Coeff: 0.857D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=6.11D-06 DE=-3.48D-10 OVMax= 4.89D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.83965977315 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83965977315 IErMin=20 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.525D-05-0.483D-06-0.108D-05 0.223D-06 0.450D-05 Coeff-Com: 0.510D-04 0.232D-03 0.238D-03-0.848D-03-0.280D-02-0.357D-02 Coeff-Com: 0.522D-02 0.290D-01-0.394D-02-0.362D-01-0.129D+00 0.974D-02 Coeff-Com: 0.442D+00 0.690D+00 Coeff: 0.464D-05-0.525D-05-0.483D-06-0.108D-05 0.223D-06 0.450D-05 Coeff: 0.510D-04 0.232D-03 0.238D-03-0.848D-03-0.280D-02-0.357D-02 Coeff: 0.522D-02 0.290D-01-0.394D-02-0.362D-01-0.129D+00 0.974D-02 Coeff: 0.442D+00 0.690D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=2.29D-06 DE=-7.14D-11 OVMax= 1.45D-05 Cycle 21 Pass 1 IDiag 1: E= -1268.83965977318 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83965977318 IErMin=20 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-07-0.261D-06-0.756D-06-0.295D-05-0.326D-05 0.717D-05 Coeff-Com: 0.782D-04 0.177D-03 0.194D-03-0.863D-03-0.278D-02-0.233D-02 Coeff-Com: 0.152D-03 0.352D-01 0.221D-01-0.689D-01-0.104D+00-0.460D-01 Coeff-Com: 0.408D+00 0.758D+00 Coeff: -0.179D-07-0.261D-06-0.756D-06-0.295D-05-0.326D-05 0.717D-05 Coeff: 0.782D-04 0.177D-03 0.194D-03-0.863D-03-0.278D-02-0.233D-02 Coeff: 0.152D-03 0.352D-01 0.221D-01-0.689D-01-0.104D+00-0.460D-01 Coeff: 0.408D+00 0.758D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.26D-06 DE=-2.32D-11 OVMax= 8.53D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.83965977319 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83965977319 IErMin=20 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-06-0.130D-06-0.108D-05-0.385D-05-0.893D-05-0.152D-04 Coeff-Com: 0.392D-04 0.292D-03 0.387D-03-0.166D-03-0.226D-02-0.760D-02 Coeff-Com: 0.109D-01 0.146D-01 0.542D-02-0.271D-01-0.104D+00-0.251D-02 Coeff-Com: 0.251D+00 0.861D+00 Coeff: 0.144D-06-0.130D-06-0.108D-05-0.385D-05-0.893D-05-0.152D-04 Coeff: 0.392D-04 0.292D-03 0.387D-03-0.166D-03-0.226D-02-0.760D-02 Coeff: 0.109D-01 0.146D-01 0.542D-02-0.271D-01-0.104D+00-0.251D-02 Coeff: 0.251D+00 0.861D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.39D-07 DE=-1.09D-11 OVMax= 3.31D-06 Cycle 23 Pass 1 IDiag 1: E= -1268.83965977318 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 9.38D-09 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.83965977319 IErMin=20 ErrMin= 9.38D-09 ErrMax= 9.38D-09 EMaxC= 1.00D-01 BMatC= 8.03D-14 BMatP= 2.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-06-0.146D-06-0.136D-05-0.403D-05-0.146D-04-0.210D-05 Coeff-Com: 0.987D-04 0.306D-03 0.288D-03-0.706D-03-0.327D-02-0.133D-02 Coeff-Com: 0.169D-02 0.154D-01 0.644D-02-0.452D-01-0.512D-01 0.207D-01 Coeff-Com: 0.430D+00 0.627D+00 Coeff: -0.118D-06-0.146D-06-0.136D-05-0.403D-05-0.146D-04-0.210D-05 Coeff: 0.987D-04 0.306D-03 0.288D-03-0.706D-03-0.327D-02-0.133D-02 Coeff: 0.169D-02 0.154D-01 0.644D-02-0.452D-01-0.512D-01 0.207D-01 Coeff: 0.430D+00 0.627D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=1.01D-07 DE= 5.46D-12 OVMax= 5.99D-07 SCF Done: E(UB+HF-LYP) = -1268.83965977 A.U. after 23 cycles Convg = 0.2807D-08 -V/T = 3.0317 S**2 = 0.7568 KE= 6.245285903652D+02 PE=-6.489856303136D+03 EE= 2.736280634176D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7568, after 0.7500 Leave Link 502 at Wed Jul 16 10:29:45 2008, MaxMem= 1009254400 cpu: 1344.7 (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 -- -14.39422 -10.27553 -10.27100 -10.25046 -10.24765 Alpha occ. eigenvalues -- -10.24509 -3.60605 -3.59639 -3.59173 -3.59002 Alpha occ. eigenvalues -- -3.58714 -3.58636 -3.58543 -2.24742 -2.24553 Alpha occ. eigenvalues -- -2.24025 -2.23541 -2.23483 -2.23378 -2.23298 Alpha occ. eigenvalues -- -2.23158 -2.22922 -2.22856 -2.22769 -2.22678 Alpha occ. eigenvalues -- -2.22606 -2.22593 -2.22565 -2.22499 -2.22480 Alpha occ. eigenvalues -- -2.22353 -2.22339 -2.22251 -2.22176 -0.98862 Alpha occ. eigenvalues -- -0.84916 -0.80280 -0.67650 -0.66228 -0.56932 Alpha occ. eigenvalues -- -0.52148 -0.50685 -0.46711 -0.45708 -0.43705 Alpha occ. eigenvalues -- -0.40698 -0.38036 -0.37497 -0.36497 -0.35628 Alpha occ. eigenvalues -- -0.35154 -0.35019 -0.34833 -0.34567 -0.34262 Alpha occ. eigenvalues -- -0.33836 -0.33623 -0.33263 -0.33052 -0.32927 Alpha occ. eigenvalues -- -0.32772 -0.32550 -0.32461 -0.32218 -0.31731 Alpha occ. eigenvalues -- -0.30947 -0.30889 -0.30841 -0.30639 -0.30567 Alpha occ. eigenvalues -- -0.30450 -0.30350 -0.30228 -0.30169 -0.29981 Alpha occ. eigenvalues -- -0.29928 -0.29878 -0.29842 -0.29776 -0.29632 Alpha occ. eigenvalues -- -0.28784 -0.28694 -0.28643 -0.27039 -0.26017 Alpha occ. eigenvalues -- -0.19959 -0.19300 -0.12401 Alpha virt. eigenvalues -- -0.08741 -0.07937 -0.06325 -0.05918 -0.04985 Alpha virt. eigenvalues -- -0.02504 -0.01304 -0.01210 -0.00540 -0.00281 Alpha virt. eigenvalues -- 0.00720 0.03497 0.03638 0.03879 0.03988 Alpha virt. eigenvalues -- 0.04189 0.04649 0.05595 0.05832 0.05970 Alpha virt. eigenvalues -- 0.06029 0.06567 0.07522 0.08404 0.08870 Alpha virt. eigenvalues -- 0.08966 0.09172 0.09448 0.09837 0.10290 Alpha virt. eigenvalues -- 0.10412 0.10545 0.11680 0.11906 0.12216 Alpha virt. eigenvalues -- 0.13061 0.13625 0.13995 0.14394 0.14882 Alpha virt. eigenvalues -- 0.15797 0.16837 0.17278 0.19685 0.20483 Alpha virt. eigenvalues -- 0.21933 0.22123 0.23078 0.23169 0.24717 Alpha virt. eigenvalues -- 0.25285 0.26434 0.27843 0.29386 0.29945 Alpha virt. eigenvalues -- 0.30484 0.30749 0.32669 0.33095 0.34596 Alpha virt. eigenvalues -- 0.36038 0.37710 0.38084 0.38882 0.39573 Alpha virt. eigenvalues -- 0.40293 0.42181 0.44400 0.45994 0.47594 Alpha virt. eigenvalues -- 0.49564 0.50388 0.51826 0.52788 0.54841 Alpha virt. eigenvalues -- 0.55167 0.56045 0.58126 0.59382 0.60136 Alpha virt. eigenvalues -- 0.60488 0.62322 0.63128 0.64330 0.64929 Alpha virt. eigenvalues -- 0.66020 0.68994 0.70427 0.71552 0.71919 Alpha virt. eigenvalues -- 0.72549 0.75242 0.76430 0.77704 0.78565 Alpha virt. eigenvalues -- 0.79384 0.81683 0.82583 0.83702 0.83955 Alpha virt. eigenvalues -- 0.84740 0.85380 0.86008 0.86705 0.87673 Alpha virt. eigenvalues -- 0.89387 0.94136 0.96691 0.99596 1.01972 Alpha virt. eigenvalues -- 1.02427 1.05140 1.08463 1.08874 1.09125 Alpha virt. eigenvalues -- 1.10559 1.11587 1.13575 1.16311 1.18953 Alpha virt. eigenvalues -- 1.24884 1.29175 1.44403 1.58409 1.63182 Alpha virt. eigenvalues -- 1.67318 1.99382 2.12741 2.22924 3.37937 Beta occ. eigenvalues -- -14.39433 -10.27523 -10.27084 -10.25024 -10.24775 Beta occ. eigenvalues -- -10.24516 -3.60488 -3.59652 -3.59178 -3.58972 Beta occ. eigenvalues -- -3.58683 -3.58603 -3.58501 -2.24587 -2.24392 Beta occ. eigenvalues -- -2.23984 -2.23553 -2.23492 -2.23391 -2.23290 Beta occ. eigenvalues -- -2.23158 -2.22913 -2.22845 -2.22771 -2.22660 Beta occ. eigenvalues -- -2.22583 -2.22578 -2.22548 -2.22478 -2.22462 Beta occ. eigenvalues -- -2.22333 -2.22316 -2.22226 -2.22143 -0.98857 Beta occ. eigenvalues -- -0.84900 -0.80254 -0.67633 -0.66206 -0.56919 Beta occ. eigenvalues -- -0.52138 -0.50679 -0.46705 -0.45689 -0.43670 Beta occ. eigenvalues -- -0.40693 -0.38022 -0.37331 -0.36440 -0.35607 Beta occ. eigenvalues -- -0.35089 -0.34978 -0.34681 -0.34506 -0.34121 Beta occ. eigenvalues -- -0.33726 -0.33539 -0.33179 -0.32988 -0.32875 Beta occ. eigenvalues -- -0.32653 -0.32456 -0.32358 -0.32114 -0.31653 Beta occ. eigenvalues -- -0.30867 -0.30832 -0.30762 -0.30574 -0.30468 Beta occ. eigenvalues -- -0.30392 -0.30280 -0.30155 -0.30069 -0.29895 Beta occ. eigenvalues -- -0.29859 -0.29824 -0.29763 -0.29699 -0.29551 Beta occ. eigenvalues -- -0.28698 -0.28622 -0.28447 -0.26872 -0.25854 Beta occ. eigenvalues -- -0.19278 -0.18563 Beta virt. eigenvalues -- -0.08889 -0.08482 -0.07714 -0.06284 -0.05494 Beta virt. eigenvalues -- -0.04795 -0.01804 -0.01024 -0.00516 -0.00304 Beta virt. eigenvalues -- -0.00013 0.00777 0.03653 0.03829 0.03956 Beta virt. eigenvalues -- 0.04149 0.04242 0.04659 0.05834 0.05999 Beta virt. eigenvalues -- 0.06042 0.06230 0.06732 0.07602 0.08460 Beta virt. eigenvalues -- 0.08884 0.08994 0.09271 0.09551 0.09912 Beta virt. eigenvalues -- 0.10337 0.10527 0.10625 0.11710 0.11930 Beta virt. eigenvalues -- 0.12286 0.13395 0.13803 0.14365 0.14498 Beta virt. eigenvalues -- 0.14929 0.15861 0.16891 0.17504 0.19730 Beta virt. eigenvalues -- 0.20587 0.22136 0.22422 0.23151 0.23364 Beta virt. eigenvalues -- 0.24961 0.25475 0.26486 0.28041 0.29656 Beta virt. eigenvalues -- 0.30037 0.30657 0.30802 0.32740 0.33238 Beta virt. eigenvalues -- 0.34596 0.36061 0.37700 0.38103 0.38875 Beta virt. eigenvalues -- 0.39601 0.40352 0.42188 0.44448 0.46082 Beta virt. eigenvalues -- 0.47615 0.49665 0.50598 0.52125 0.52928 Beta virt. eigenvalues -- 0.54999 0.55401 0.56292 0.58300 0.59547 Beta virt. eigenvalues -- 0.60269 0.60738 0.62486 0.63203 0.64455 Beta virt. eigenvalues -- 0.65208 0.66168 0.69255 0.70566 0.71735 Beta virt. eigenvalues -- 0.72179 0.72814 0.75335 0.76678 0.77793 Beta virt. eigenvalues -- 0.78742 0.79564 0.81867 0.82818 0.83916 Beta virt. eigenvalues -- 0.84162 0.84926 0.85548 0.86205 0.86882 Beta virt. eigenvalues -- 0.87809 0.89549 0.94310 0.97083 0.99802 Beta virt. eigenvalues -- 1.01983 1.02455 1.05153 1.08664 1.08990 Beta virt. eigenvalues -- 1.09308 1.10675 1.11590 1.13756 1.16313 Beta virt. eigenvalues -- 1.18951 1.25003 1.29187 1.44397 1.58486 Beta virt. eigenvalues -- 1.63370 1.67417 1.99472 2.12874 2.22982 Beta virt. eigenvalues -- 3.37961 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28643 -0.27039 -0.26017 -0.19959 -0.19300 1 1 Ag 1S 0.00071 0.00296 -0.00254 0.00013 -0.00389 2 2S -0.01892 -0.22550 0.04487 0.02660 -0.26001 3 3S 0.01789 -0.00728 0.01630 -0.00984 0.03153 4 4PX -0.00941 -0.01268 -0.05465 -0.00861 0.06200 5 4PY -0.01720 -0.00002 0.00019 0.04676 0.00246 6 4PZ 0.00030 -0.00078 0.00061 0.00062 -0.00271 7 5PX 0.00762 0.00620 0.03399 0.00893 -0.06225 8 5PY 0.03628 -0.00477 -0.00106 -0.08812 -0.00791 9 5PZ -0.00109 0.00039 0.00073 -0.00103 0.00175 10 6PX 0.00532 -0.00345 0.01601 -0.00272 0.02488 11 6PY 0.00596 -0.01532 0.00148 -0.01251 -0.00622 12 6PZ 0.00052 -0.00860 0.01501 -0.00056 -0.00649 13 7D 0 -0.03195 -0.24123 -0.05134 -0.00179 -0.00001 14 7D+1 0.00033 -0.00980 0.00322 0.00162 -0.01002 15 7D-1 0.02294 -0.00258 -0.00208 -0.00366 0.00198 16 7D+2 0.07837 0.45976 0.26518 0.02509 -0.11640 17 7D-2 -0.18443 0.03631 0.01531 0.13529 0.00558 18 8D 0 -0.01069 -0.06822 -0.01460 -0.00120 0.00803 19 8D+1 0.00009 -0.00217 0.00207 0.00043 -0.00189 20 8D-1 0.00600 -0.00076 -0.00062 -0.00151 0.00034 21 8D+2 0.02365 0.13107 0.07963 0.00936 -0.04455 22 8D-2 -0.05118 0.01061 0.00472 0.04109 0.00232 23 2 Ag 1S 0.00037 0.00468 -0.00454 0.00024 -0.00047 24 2S -0.00323 -0.12093 0.30059 0.01388 -0.06209 25 3S 0.00585 0.09584 -0.08983 -0.00215 -0.00029 26 4PX 0.00360 0.00439 -0.00027 0.01179 -0.09792 27 4PY 0.00026 -0.00189 -0.00327 0.08219 0.00901 28 4PZ -0.00207 0.00049 -0.00365 -0.00024 0.00171 29 5PX -0.00947 -0.01513 -0.01941 -0.01454 0.14395 30 5PY -0.00347 0.00192 0.00457 -0.12641 -0.01571 31 5PZ 0.00394 0.00147 0.00132 0.00033 -0.00138 32 6PX 0.01475 0.03919 -0.03412 -0.01889 0.07632 33 6PY 0.00387 0.00469 0.00739 0.00365 0.00576 34 6PZ -0.00432 0.00814 -0.01918 0.00063 0.00105 35 7D 0 0.00237 -0.03101 0.16711 0.00245 -0.01396 36 7D+1 -0.03478 0.03613 0.02225 0.00090 -0.01367 37 7D-1 -0.05587 0.00164 -0.00214 0.03046 0.00474 38 7D+2 0.05467 -0.25616 -0.14928 -0.00755 -0.00441 39 7D-2 -0.41848 0.04994 0.01185 0.00045 -0.00102 40 8D 0 0.00029 -0.01003 0.03985 0.00021 -0.00138 41 8D+1 -0.00946 0.00889 0.00472 0.00036 -0.00410 42 8D-1 -0.01483 0.00040 -0.00044 0.00892 0.00125 43 8D+2 0.01550 -0.06465 -0.03413 -0.00227 -0.00382 44 8D-2 -0.10802 0.01301 0.00332 -0.00045 -0.00024 45 3 Ag 1S 0.00067 0.00144 -0.00321 0.00460 -0.00237 46 2S -0.02943 -0.12545 0.13752 0.32013 -0.18443 47 3S -0.01062 -0.06834 0.01699 0.06983 -0.05086 48 4PX 0.00051 -0.01332 -0.02622 -0.02163 -0.01970 49 4PY 0.01091 0.01840 -0.01643 -0.00815 0.02887 50 4PZ -0.00077 0.00096 -0.00088 -0.00177 -0.00065 51 5PX -0.00488 0.03061 0.03503 0.02312 0.05406 52 5PY -0.01983 -0.02662 0.01397 -0.01451 -0.03517 53 5PZ 0.00127 -0.00113 0.00065 0.00161 0.00279 54 6PX -0.00515 -0.00126 0.00022 -0.00708 0.01020 55 6PY -0.00306 -0.00484 -0.00097 -0.01112 -0.00044 56 6PZ 0.00077 0.00297 -0.00869 -0.00334 0.00275 57 7D 0 -0.06776 -0.11397 0.08535 0.04762 -0.02023 58 7D+1 -0.01229 -0.00290 -0.01558 -0.00957 -0.00441 59 7D-1 -0.03962 0.01567 0.00419 0.00566 -0.00031 60 7D+2 -0.09067 -0.00313 0.01798 -0.05525 -0.11343 61 7D-2 0.19386 -0.22830 -0.16107 -0.01234 -0.02411 62 8D 0 -0.01760 -0.03228 0.02550 0.00890 -0.00433 63 8D+1 -0.00385 -0.00069 -0.00455 -0.00269 -0.00154 64 8D-1 -0.01060 0.00431 0.00127 0.00122 0.00007 65 8D+2 -0.02562 -0.00252 0.00385 -0.01872 -0.03340 66 8D-2 0.05242 -0.06301 -0.04765 -0.00354 -0.00783 67 4 Ag 1S -0.00028 0.00202 -0.00286 0.00457 0.00363 68 2S 0.01738 -0.07605 0.18401 0.28218 0.19581 69 3S 0.01063 -0.02899 0.08635 0.06830 0.05087 70 4PX -0.00251 0.00182 0.01505 0.02578 -0.03022 71 4PY -0.00800 0.01485 -0.02221 -0.00193 -0.02715 72 4PZ 0.00445 -0.00241 0.00492 0.00567 0.00550 73 5PX 0.00154 -0.00769 -0.02160 -0.03321 0.07247 74 5PY 0.01611 -0.01749 0.02876 -0.02073 0.03080 75 5PZ -0.01003 0.00082 -0.00424 -0.00327 -0.00459 76 6PX -0.00567 -0.00910 -0.00168 -0.00475 0.00804 77 6PY 0.00402 -0.01402 0.01519 -0.01318 -0.00297 78 6PZ -0.00001 -0.00752 0.01191 0.00537 -0.00050 79 7D 0 0.01793 -0.06025 0.12444 0.03952 0.01773 80 7D+1 0.07092 -0.02877 -0.02721 -0.01748 0.01910 81 7D-1 0.12184 -0.04037 0.03196 0.01001 0.02905 82 7D+2 0.07160 -0.04149 0.02170 -0.07916 0.09299 83 7D-2 0.14958 0.01913 0.03916 0.01892 -0.06459 84 8D 0 0.00367 -0.01830 0.03456 0.00769 0.00345 85 8D+1 0.01945 -0.00703 -0.00774 -0.00577 0.00623 86 8D-1 0.03246 -0.01233 0.01018 0.00039 0.00801 87 8D+2 0.02037 -0.01260 0.00614 -0.02539 0.02780 88 8D-2 0.04045 0.00447 0.01170 0.00720 -0.01953 89 5 Ag 1S -0.00036 0.00266 -0.00425 -0.00010 0.00556 90 2S -0.02175 -0.10397 0.18820 -0.02761 0.36050 91 3S -0.05509 -0.01755 0.03190 0.00394 0.00803 92 4PX 0.00190 -0.02156 0.02366 -0.00089 0.01536 93 4PY 0.02133 -0.00105 -0.00285 0.05024 0.00278 94 4PZ 0.00158 0.00234 -0.00496 0.00023 -0.00729 95 5PX -0.00129 0.02815 -0.02249 -0.00203 0.00123 96 5PY -0.04280 0.00167 0.00451 -0.08530 -0.00417 97 5PZ -0.00451 -0.00069 0.00082 0.00100 0.00251 98 6PX 0.01064 0.01064 -0.00395 -0.00386 0.03243 99 6PY -0.01656 0.00264 0.00009 -0.02413 -0.00175 100 6PZ -0.00001 0.01220 -0.01386 -0.00016 -0.00494 101 7D 0 -0.07404 -0.09696 0.09408 -0.00439 0.04245 102 7D+1 -0.01309 -0.01589 0.02517 0.00008 0.00945 103 7D-1 0.20240 -0.00549 -0.00200 0.03789 0.00322 104 7D+2 -0.20282 0.15238 0.04452 -0.00557 0.03446 105 7D-2 -0.16801 0.01000 0.01452 -0.13490 -0.01327 106 8D 0 -0.01905 -0.02534 0.02708 -0.00085 0.00269 107 8D+1 -0.00332 -0.00430 0.00803 0.00012 0.00037 108 8D-1 0.05400 -0.00154 -0.00055 0.01291 0.00148 109 8D+2 -0.05567 0.04153 0.01027 -0.00258 0.01402 110 8D-2 -0.04711 0.00319 0.00402 -0.04231 -0.00519 111 6 Ag 1S 0.00164 0.00215 -0.00339 -0.00456 0.00253 112 2S 0.01256 -0.07370 0.20333 -0.30551 0.14398 113 3S 0.07568 -0.02367 0.06986 -0.05339 0.02346 114 4PX -0.00566 0.00305 0.01833 -0.02170 -0.03726 115 4PY -0.00692 -0.01388 0.02257 -0.00328 0.03087 116 4PZ -0.00133 -0.00197 0.00458 -0.00572 0.00474 117 5PX 0.00974 -0.01143 -0.02476 0.01970 0.08052 118 5PY 0.00554 0.01467 -0.02640 -0.01652 -0.04057 119 5PZ 0.00032 0.00002 -0.00307 0.00353 -0.00465 120 6PX -0.00578 -0.01460 0.00314 0.00264 0.01070 121 6PY -0.00558 0.01858 -0.01400 -0.01878 0.00209 122 6PZ -0.00467 -0.00761 0.01343 -0.00591 -0.00002 123 7D 0 0.07592 -0.04797 0.12378 -0.04026 0.01091 124 7D+1 0.01541 -0.02791 -0.02361 0.01011 0.01813 125 7D-1 0.03043 0.02868 -0.02450 0.01232 -0.02594 126 7D+2 -0.11282 -0.03542 0.00547 0.06540 0.11375 127 7D-2 0.44402 -0.05394 -0.04205 -0.00328 0.05792 128 8D 0 0.02020 -0.01528 0.03363 -0.00620 0.00147 129 8D+1 0.00460 -0.00680 -0.00666 0.00336 0.00634 130 8D-1 0.00835 0.00911 -0.00777 0.00045 -0.00765 131 8D+2 -0.03152 -0.01066 0.00166 0.02217 0.03519 132 8D-2 0.12221 -0.01384 -0.01244 0.00001 0.01846 133 7 Ag 1S -0.00059 0.00118 -0.00346 -0.00397 -0.00337 134 2S -0.00919 -0.10786 0.15706 -0.28403 -0.23170 135 3S -0.04918 -0.05589 0.01789 -0.06891 -0.06028 136 4PX 0.00294 -0.01075 -0.02552 0.02473 -0.01809 137 4PY 0.01131 -0.01510 0.02021 -0.00352 -0.02668 138 4PZ 0.00185 0.00035 -0.00060 0.00132 -0.00032 139 5PX -0.00548 0.02383 0.03210 -0.03262 0.05115 140 5PY -0.01806 0.02046 -0.01883 -0.02107 0.02563 141 5PZ -0.00451 -0.00057 0.00088 -0.00198 0.00134 142 6PX -0.01218 -0.01730 0.00449 0.00621 0.00948 143 6PY 0.00120 0.00137 0.00397 -0.00900 -0.00266 144 6PZ -0.00024 0.00350 -0.00721 0.00258 0.00176 145 7D 0 -0.03019 -0.09563 0.10632 -0.04342 -0.02737 146 7D+1 0.05508 -0.00458 -0.01089 0.00709 -0.00102 147 7D-1 -0.01080 -0.01020 -0.00603 0.00525 0.00404 148 7D+2 0.26287 0.02259 0.03271 0.07659 -0.09812 149 7D-2 0.27622 0.15851 0.14183 -0.02121 0.04297 150 8D 0 -0.00798 -0.02751 0.03101 -0.00839 -0.00520 151 8D+1 0.01508 -0.00121 -0.00319 0.00197 -0.00070 152 8D-1 -0.00310 -0.00271 -0.00186 0.00095 0.00093 153 8D+2 0.07364 0.00408 0.00857 0.02343 -0.03003 154 8D-2 0.07511 0.04417 0.04204 -0.00577 0.01382 155 8 N 1S 0.00692 0.02604 0.02548 0.00336 -0.02351 156 2S -0.01499 -0.05795 -0.05714 -0.00760 0.05290 157 3S -0.02482 -0.08660 -0.08617 -0.01324 0.09845 158 4PX -0.04811 -0.21232 -0.18422 -0.02321 0.12950 159 4PY -0.03143 0.01808 0.01196 0.01203 -0.00382 160 4PZ 0.00029 0.00613 0.00473 0.00147 -0.00228 161 5PX -0.02846 -0.11296 -0.12458 -0.01905 0.11161 162 5PY -0.01294 0.00752 0.00500 0.00176 -0.00134 163 5PZ 0.00092 0.00215 0.00231 -0.00065 0.00192 164 9 C 1S -0.00345 -0.00900 -0.00614 0.00093 0.00254 165 2S 0.00850 0.02368 0.01462 -0.00211 -0.00538 166 3S 0.00933 0.02490 0.01078 -0.00594 0.00890 167 4PX 0.01429 0.07419 0.05206 0.00701 -0.01731 168 4PY -0.02815 0.01001 0.00608 0.03151 0.00261 169 4PZ -0.00561 -0.02627 -0.03022 -0.00594 0.03102 170 5PX -0.00345 -0.00833 -0.00332 0.00768 -0.01730 171 5PY -0.01111 0.00818 0.00415 0.01770 0.00047 172 5PZ -0.00026 0.01141 0.00982 0.00670 -0.00160 173 10 C 1S 0.00174 0.00869 0.00679 0.00040 -0.00429 174 2S -0.00366 -0.01963 -0.01570 -0.00137 0.01187 175 3S -0.00893 -0.05280 -0.03635 0.00011 0.00663 176 4PX -0.01731 -0.07962 -0.06007 -0.00409 0.02941 177 4PY 0.01236 0.00138 0.00358 -0.00221 -0.00539 178 4PZ 0.00149 0.00360 0.00405 0.00018 -0.00132 179 5PX -0.00943 -0.03178 -0.03067 -0.00076 0.01897 180 5PY 0.00372 0.00191 0.00320 0.00060 0.00032 181 5PZ 0.00434 -0.00611 -0.00646 -0.00847 0.00554 182 11 C 1S -0.00019 -0.00116 0.00019 0.00034 -0.00188 183 2S 0.00023 0.00300 -0.00055 -0.00056 0.00464 184 3S -0.00038 -0.01220 -0.02013 -0.00800 0.03045 185 4PX 0.00369 0.02297 0.01237 0.00095 0.00171 186 4PY 0.03124 -0.01771 -0.01068 -0.02830 0.00045 187 4PZ -0.00555 0.00034 0.00055 0.00439 -0.00061 188 5PX 0.00403 0.01583 0.01769 0.00140 -0.01171 189 5PY 0.01331 -0.00906 -0.00657 -0.01848 0.00014 190 5PZ -0.00354 0.00312 -0.00020 0.00335 0.00160 191 12 C 1S 0.00192 0.00824 0.00642 0.00061 -0.00410 192 2S -0.00441 -0.01885 -0.01555 -0.00179 0.01202 193 3S -0.01159 -0.05303 -0.03264 0.00031 0.00491 194 4PX -0.01729 -0.07729 -0.05797 -0.00485 0.02840 195 4PY 0.01492 -0.01168 -0.00815 -0.00014 0.00322 196 4PZ -0.00089 0.00385 0.00106 -0.00007 0.00018 197 5PX -0.00588 -0.03270 -0.02573 -0.00245 0.01175 198 5PY 0.00546 -0.00411 -0.00260 0.00222 0.00154 199 5PZ 0.00219 0.01095 0.01352 0.00070 -0.01625 200 13 C 1S -0.00240 -0.01054 -0.00708 -0.00030 0.00248 201 2S 0.00604 0.02715 0.01735 0.00072 -0.00590 202 3S 0.00644 0.03410 0.01355 -0.00407 0.01783 203 4PX 0.01602 0.06962 0.04739 0.00238 -0.01378 204 4PY -0.01803 0.01028 0.00789 0.02811 -0.00401 205 4PZ 0.00773 0.02113 0.02704 0.00342 -0.03087 206 5PX -0.00156 -0.01699 -0.00013 0.00240 -0.01966 207 5PY -0.00802 0.00334 0.00125 0.01394 -0.00009 208 5PZ -0.00296 -0.01368 -0.02203 -0.00096 0.01242 209 14 H 1S -0.00464 -0.02071 -0.01391 -0.00049 0.00398 210 2S -0.00387 -0.02011 -0.00785 0.00085 -0.00515 211 15 H 1S 0.00558 0.03246 0.02220 0.00365 -0.00940 212 2S 0.00890 0.03268 0.02733 -0.00152 -0.01957 213 16 H 1S 0.00473 0.02072 0.01706 0.00172 -0.00963 214 2S 0.00289 0.03062 0.02547 0.00770 -0.01703 215 17 H 1S 0.00340 0.01563 0.01347 0.00190 -0.00862 216 2S 0.00576 0.02479 0.02410 0.00322 -0.02230 217 18 H 1S 0.00738 0.03614 0.02462 0.00189 -0.01037 218 2S 0.00706 0.03898 0.02652 0.00473 -0.01782 88 89 90 91 92 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.12401 -0.08741 -0.07937 -0.06325 -0.05918 1 1 Ag 1S -0.00006 -0.00656 0.00012 0.00071 0.00693 2 2S -0.01165 -0.20781 0.00599 0.02227 0.13481 3 3S -0.00098 -0.07125 0.05833 -0.08234 -0.03705 4 4PX 0.00247 0.03167 -0.00490 0.00384 0.01057 5 4PY -0.07100 0.00847 0.01093 0.00841 -0.00282 6 4PZ -0.00176 -0.00811 -0.00263 0.00195 0.00935 7 5PX -0.00384 -0.03785 0.01851 0.00371 -0.03020 8 5PY 0.16092 -0.02285 -0.03802 -0.02868 0.00881 9 5PZ 0.00405 0.01634 0.00588 -0.00714 -0.02404 10 6PX -0.01932 0.03070 0.14317 -0.15388 -0.12026 11 6PY -0.04209 0.01050 0.10758 -0.08272 0.03058 12 6PZ 0.00421 -0.00067 0.00519 -0.00038 0.00286 13 7D 0 0.00269 0.02441 -0.00116 -0.00894 -0.03935 14 7D+1 -0.00257 -0.01123 0.00589 -0.00291 0.00730 15 7D-1 0.00588 -0.00040 -0.01133 0.02403 -0.00681 16 7D+2 -0.00918 0.00133 -0.00689 0.02564 0.14780 17 7D-2 -0.03137 -0.00491 -0.07765 -0.03269 0.00076 18 8D 0 0.00131 0.00830 -0.00097 -0.00040 -0.01361 19 8D+1 -0.00075 -0.00246 0.00109 -0.00108 0.00048 20 8D-1 0.00164 -0.00010 -0.00016 0.00093 -0.00038 21 8D+2 -0.00371 -0.00553 -0.00034 0.00501 0.04454 22 8D-2 -0.00888 -0.00022 -0.02109 -0.00959 -0.00071 23 2 Ag 1S -0.00036 -0.00721 0.00194 -0.00319 -0.01431 24 2S -0.01232 -0.22474 0.02913 -0.04913 -0.30304 25 3S -0.00116 -0.03856 -0.10549 0.08723 0.02844 26 4PX -0.00072 -0.01322 0.00097 0.00350 0.02643 27 4PY -0.00066 0.00048 -0.00104 0.00008 0.00045 28 4PZ -0.00242 -0.01243 -0.00080 0.00160 0.01888 29 5PX -0.00161 0.01845 0.00969 -0.00483 -0.04118 30 5PY 0.00621 -0.00260 0.01317 0.00014 0.00049 31 5PZ 0.00580 0.03300 -0.00032 -0.00114 -0.03985 32 6PX -0.00598 0.06631 0.05944 -0.11808 -0.16522 33 6PY 0.02445 0.00609 0.04008 -0.05202 0.01484 34 6PZ -0.00324 0.00575 -0.00655 -0.00428 0.02212 35 7D 0 -0.00061 0.00570 -0.00187 0.00477 0.02713 36 7D+1 -0.00120 -0.01301 0.00194 0.00106 0.01174 37 7D-1 0.01019 -0.00026 0.00048 0.00257 -0.00093 38 7D+2 0.01928 0.13372 -0.00394 -0.01345 -0.07798 39 7D-2 0.15425 -0.01702 0.01033 0.00121 0.00672 40 8D 0 -0.00062 0.00486 0.00029 0.00089 0.01165 41 8D+1 -0.00023 -0.00261 0.00049 0.00002 0.00250 42 8D-1 0.00202 -0.00029 0.00018 0.00085 -0.00025 43 8D+2 0.00631 0.04051 -0.00246 -0.00394 -0.02710 44 8D-2 0.04874 -0.00572 0.00399 0.00079 0.00118 45 3 Ag 1S -0.01095 0.01190 -0.00555 -0.00088 0.00825 46 2S -0.27102 0.18374 -0.06799 -0.00524 0.10768 47 3S -0.20327 0.18214 -0.03425 -0.00227 0.20530 48 4PX -0.04386 -0.01803 0.00031 0.01108 0.05462 49 4PY 0.00401 0.06498 -0.01484 -0.00131 0.02390 50 4PZ -0.00294 -0.01018 0.00011 -0.00197 0.01325 51 5PX 0.11103 0.03406 0.00354 -0.03153 -0.14267 52 5PY 0.02090 -0.16080 0.03968 -0.00183 -0.07147 53 5PZ 0.00884 0.02241 -0.00020 0.00413 -0.03068 54 6PX 0.05929 -0.04268 -0.06735 0.10602 -0.07300 55 6PY 0.00687 -0.04165 0.05712 -0.05879 -0.03658 56 6PZ 0.00438 0.00807 -0.01978 0.05496 -0.04730 57 7D 0 0.01442 -0.01858 0.00986 0.00123 -0.01693 58 7D+1 -0.00782 -0.01668 0.00006 0.00491 0.00963 59 7D-1 0.00200 -0.00333 -0.00253 0.00123 0.00496 60 7D+2 -0.02231 -0.05710 0.00798 0.00182 0.00888 61 7D-2 -0.01512 0.03214 0.00445 0.00988 0.03045 62 8D 0 0.00637 -0.00869 0.00203 0.00048 -0.00665 63 8D+1 -0.00252 -0.00452 0.00027 -0.00042 0.00362 64 8D-1 0.00072 -0.00141 -0.00054 0.00027 0.00177 65 8D+2 -0.00457 -0.01929 0.00353 0.00170 0.00364 66 8D-2 -0.00658 0.01046 0.00165 0.00303 0.01045 67 4 Ag 1S 0.01391 0.01229 0.00139 0.00024 -0.00130 68 2S 0.31579 0.19656 0.02315 0.00323 -0.06291 69 3S 0.23880 0.17087 0.04931 0.01238 0.02161 70 4PX -0.03492 0.02447 -0.01018 -0.01205 -0.04671 71 4PY 0.00540 0.05734 -0.00690 0.00172 0.01946 72 4PZ -0.00031 -0.01304 0.00051 -0.00015 0.01063 73 5PX 0.08921 -0.04845 0.01990 0.02743 0.10817 74 5PY -0.03905 -0.14879 0.01900 -0.00637 -0.02849 75 5PZ 0.00994 0.03234 -0.00118 0.00084 -0.03788 76 6PX 0.03749 -0.00735 -0.05235 0.12022 0.03517 77 6PY -0.00965 -0.06123 -0.03283 0.06144 -0.01944 78 6PZ -0.00296 0.00828 0.00395 -0.01972 0.01378 79 7D 0 -0.01813 -0.01144 -0.00220 -0.00122 -0.00342 80 7D+1 0.01464 -0.00699 0.00317 0.00466 0.01101 81 7D-1 0.00381 -0.02618 0.00314 0.00107 0.00411 82 7D+2 0.01302 -0.03834 0.00859 -0.00354 -0.03673 83 7D-2 -0.01726 -0.02141 0.00581 -0.00914 -0.06697 84 8D 0 -0.00777 -0.00567 -0.00110 -0.00070 -0.00306 85 8D+1 0.00407 -0.00180 0.00093 0.00156 0.00381 86 8D-1 -0.00117 -0.01032 0.00064 0.00006 0.00069 87 8D+2 0.00088 -0.01300 0.00249 -0.00026 -0.00860 88 8D-2 -0.00668 -0.00614 0.00035 -0.00286 -0.01791 89 5 Ag 1S -0.00047 -0.00719 -0.00020 0.00220 0.01731 90 2S -0.02439 -0.21820 0.00103 0.03858 0.25642 91 3S -0.01109 -0.13745 -0.00442 0.06409 0.36997 92 4PX 0.00169 -0.00257 0.00377 -0.01327 -0.08712 93 4PY 0.07280 -0.00381 0.01411 0.00515 0.00245 94 4PZ -0.00161 -0.00876 -0.00020 0.00156 0.01838 95 5PX -0.00686 -0.02272 -0.00946 0.03893 0.23268 96 5PY -0.15772 0.00990 -0.02791 -0.01576 -0.00442 97 5PZ 0.00497 0.03355 -0.00044 -0.00414 -0.05015 98 6PX -0.00200 -0.02213 0.00272 0.00664 0.09433 99 6PY 0.02124 -0.01206 -0.06134 0.11219 -0.03361 100 6PZ 0.00083 0.01330 0.01384 -0.01890 -0.05929 101 7D 0 0.00007 0.00970 0.00020 -0.00448 -0.02922 102 7D+1 0.00254 0.00778 0.00086 -0.00221 -0.01951 103 7D-1 0.03857 -0.00141 0.00622 0.00280 0.00113 104 7D+2 -0.00029 0.04288 -0.00635 0.00982 0.05438 105 7D-2 -0.03155 -0.00038 -0.00184 -0.00109 -0.00380 106 8D 0 0.00029 0.00426 -0.00004 -0.00112 -0.01054 107 8D+1 0.00076 0.00234 0.00019 -0.00081 -0.00742 108 8D-1 0.01136 -0.00080 0.00183 0.00051 0.00065 109 8D+2 -0.00011 0.01099 -0.00191 0.00266 0.01799 110 8D-2 -0.00858 0.00044 -0.00068 0.00016 -0.00147 111 6 Ag 1S -0.01153 0.01378 -0.00277 -0.00100 -0.00157 112 2S -0.27309 0.22541 -0.04693 -0.01648 -0.07541 113 3S -0.19115 0.17893 -0.05601 0.01344 0.02429 114 4PX 0.04148 0.01962 0.01279 -0.00412 -0.04977 115 4PY -0.00427 -0.06298 0.00202 -0.00462 -0.01819 116 4PZ -0.00311 -0.01346 -0.00011 0.00118 0.01098 117 5PX -0.10382 -0.03260 -0.03221 0.01138 0.10874 118 5PY -0.01477 0.16132 -0.00515 0.00634 0.02577 119 5PZ -0.00128 0.03344 0.00159 -0.00662 -0.03721 120 6PX -0.03850 0.02111 0.02084 -0.07032 0.08582 121 6PY -0.00941 0.05482 -0.01749 0.03135 -0.01255 122 6PZ 0.00535 0.00486 -0.02050 0.03678 -0.00313 123 7D 0 0.01730 -0.01408 0.00481 0.00046 -0.00239 124 7D+1 -0.01341 -0.00328 -0.00232 -0.00012 0.01086 125 7D-1 0.00942 0.02463 0.00104 0.00058 -0.00558 126 7D+2 -0.01836 -0.03354 -0.00232 -0.00555 -0.03305 127 7D-2 -0.01437 0.02979 -0.00342 0.01253 0.07194 128 8D 0 0.00801 -0.00731 0.00254 -0.00001 -0.00221 129 8D+1 -0.00384 -0.00057 -0.00082 0.00004 0.00367 130 8D-1 0.00079 0.01013 -0.00061 0.00005 -0.00135 131 8D+2 -0.00342 -0.01201 0.00007 -0.00163 -0.00738 132 8D-2 -0.00558 0.00940 -0.00186 0.00265 0.01939 133 7 Ag 1S 0.01251 0.01049 0.00353 0.00242 0.00858 134 2S 0.28411 0.15844 0.04235 0.02951 0.10900 135 3S 0.21579 0.15000 -0.03976 0.08040 0.20223 136 4PX 0.04077 -0.03254 -0.00200 0.00699 0.05838 137 4PY -0.00504 -0.06442 -0.00224 -0.00878 -0.02743 138 4PZ -0.00029 -0.01081 -0.00099 0.00311 0.01091 139 5PX -0.10557 0.06828 0.00353 -0.02144 -0.15248 140 5PY 0.04052 0.15357 0.01067 0.01984 0.08134 141 5PZ -0.00036 0.02404 -0.00001 -0.00417 -0.02606 142 6PX -0.05205 -0.01179 0.01592 -0.06175 -0.03532 143 6PY 0.01475 0.05102 0.02511 -0.02174 0.06717 144 6PZ -0.00129 0.01331 0.02159 -0.04423 -0.01680 145 7D 0 -0.01576 -0.01620 -0.00607 -0.00503 -0.01777 146 7D+1 0.00289 -0.01639 0.00187 -0.00143 0.01083 147 7D-1 0.00350 0.00574 0.00025 -0.00020 -0.00567 148 7D+2 0.01190 -0.06592 0.00374 -0.00162 0.00652 149 7D-2 -0.02273 -0.02148 0.01122 -0.00169 -0.03542 150 8D 0 -0.00696 -0.00792 -0.00157 -0.00172 -0.00682 151 8D+1 0.00140 -0.00440 0.00014 0.00047 0.00300 152 8D-1 0.00134 0.00226 0.00027 -0.00056 -0.00177 153 8D+2 0.00281 -0.02133 0.00067 -0.00026 0.00247 154 8D-2 -0.00881 -0.00665 0.00352 0.00021 -0.01120 155 8 N 1S -0.00133 -0.01166 -0.00214 0.01232 0.02031 156 2S 0.00331 0.02792 0.01025 -0.02929 -0.05033 157 3S 0.00468 0.05207 -0.01195 -0.08059 -0.09887 158 4PX 0.00921 0.05072 0.00329 0.00734 -0.08904 159 4PY 0.02930 -0.02608 -0.40879 -0.18439 0.00944 160 4PZ -0.00280 0.00021 0.01957 -0.01406 0.00529 161 5PX 0.01084 0.05315 0.00324 0.01370 -0.07494 162 5PY 0.03009 -0.02128 -0.34087 -0.16643 0.00757 163 5PZ 0.00263 0.00318 -0.01198 -0.02591 -0.00324 164 9 C 1S -0.00352 0.00238 0.02351 -0.00639 0.00426 165 2S 0.00751 -0.00499 -0.04756 0.00961 -0.01120 166 3S 0.02185 -0.00464 -0.18856 0.08202 -0.04816 167 4PX -0.01005 0.00135 0.03984 0.03729 -0.00558 168 4PY -0.07680 0.03580 0.43085 -0.22570 0.05645 169 4PZ 0.00634 0.01405 -0.04202 -0.00708 -0.03618 170 5PX -0.01647 -0.00338 0.06091 0.01154 -0.01437 171 5PY -0.04239 0.02393 0.33239 -0.23675 0.05892 172 5PZ -0.00552 -0.00428 -0.10938 -0.03681 -0.01273 173 10 C 1S 0.00169 -0.00261 -0.01039 -0.01713 0.00707 174 2S -0.00382 0.00746 0.02973 0.03737 -0.01667 175 3S -0.01351 0.00546 0.04998 0.11687 -0.05470 176 4PX -0.00598 0.01207 0.04900 0.02284 -0.01485 177 4PY -0.00588 -0.00552 -0.04480 0.44078 -0.06904 178 4PZ -0.00003 0.00114 0.00235 -0.00407 -0.00373 179 5PX -0.00986 0.01811 0.07427 0.01702 -0.02630 180 5PY -0.01371 0.00142 -0.00255 0.46826 -0.07132 181 5PZ 0.01106 0.00906 0.06317 0.02639 -0.01999 182 11 C 1S -0.00048 -0.00180 -0.00091 0.01050 0.00279 183 2S 0.00070 0.00380 0.00320 -0.03033 -0.00458 184 3S 0.00710 0.03354 0.03752 -0.03256 -0.06044 185 4PX -0.00206 0.00437 0.01888 -0.01017 -0.00197 186 4PY 0.06951 -0.02870 -0.36585 -0.23065 0.01402 187 4PZ -0.01018 0.00286 0.05238 0.01241 0.00366 188 5PX 0.00375 -0.00719 -0.01488 -0.00626 0.00694 189 5PY 0.06346 -0.02825 -0.36343 -0.24953 0.01387 190 5PZ -0.01032 0.00674 0.07469 0.03091 0.00008 191 12 C 1S -0.00001 -0.00129 -0.00014 -0.00113 0.00442 192 2S 0.00038 0.00437 -0.00090 0.00085 -0.01145 193 3S -0.00489 -0.00109 0.02460 -0.00930 -0.03525 194 4PX -0.00060 0.00707 0.01269 -0.00669 -0.00950 195 4PY -0.02994 0.02424 0.32334 -0.25586 0.06292 196 4PZ 0.00272 -0.00357 -0.03248 0.02626 -0.00148 197 5PX -0.00140 0.00446 0.00846 -0.02519 -0.01455 198 5PY -0.03337 0.02492 0.34270 -0.24752 0.06740 199 5PZ 0.00114 -0.01737 -0.00342 0.05840 0.01814 200 13 C 1S -0.00025 -0.00090 -0.00277 0.00023 0.00368 201 2S 0.00073 0.00192 0.01198 -0.00326 -0.01044 202 3S 0.00998 0.02849 -0.01609 0.00069 -0.05377 203 4PX 0.00081 0.00344 0.00659 0.00505 -0.01085 204 4PY -0.05504 0.00777 0.08140 0.46385 -0.06901 205 4PZ -0.00163 -0.01931 0.00148 -0.02007 0.04539 206 5PX -0.00021 -0.00959 0.00490 -0.02639 -0.01898 207 5PY -0.02239 0.00183 0.02168 0.43123 -0.07160 208 5PZ 0.00114 0.00241 -0.04771 -0.03264 0.01099 209 14 H 1S -0.00169 0.00057 0.01072 0.00617 0.00086 210 2S -0.00130 -0.00942 0.00300 0.00813 0.01584 211 15 H 1S -0.00568 -0.00083 0.03738 -0.02423 0.01059 212 2S 0.00084 -0.00795 0.10224 -0.01841 0.04336 213 16 H 1S 0.00008 -0.00376 0.00138 -0.03089 0.01197 214 2S -0.00827 -0.01027 -0.01870 -0.06870 0.03621 215 17 H 1S -0.00179 -0.00317 0.00697 -0.00036 0.00759 216 2S -0.00447 -0.01538 0.02578 0.01329 0.03345 217 18 H 1S 0.00060 -0.00313 -0.00351 -0.00347 0.00317 218 2S -0.00520 -0.01598 -0.02135 -0.00177 0.04197 93 (A)--V EIGENVALUES -- -0.04985 1 1 Ag 1S 0.00864 2 2S 0.16465 3 3S 0.08617 4 4PX -0.01155 5 4PY -0.00097 6 4PZ -0.05728 7 5PX 0.00693 8 5PY 0.00435 9 5PZ 0.14757 10 6PX -0.05044 11 6PY 0.02638 12 6PZ 0.15944 13 7D 0 -0.02688 14 7D+1 -0.04279 15 7D-1 0.00099 16 7D+2 0.03462 17 7D-2 0.00312 18 8D 0 -0.00855 19 8D+1 -0.01042 20 8D-1 0.00080 21 8D+2 0.01563 22 8D-2 0.00031 23 2 Ag 1S -0.00407 24 2S -0.07852 25 3S -0.03355 26 4PX 0.02634 27 4PY -0.00103 28 4PZ -0.07677 29 5PX -0.04421 30 5PY 0.00290 31 5PZ 0.19073 32 6PX -0.09274 33 6PY 0.00148 34 6PZ -0.08945 35 7D 0 0.00047 36 7D+1 0.00152 37 7D-1 -0.00101 38 7D+2 -0.04844 39 7D-2 -0.00011 40 8D 0 0.00171 41 8D+1 0.00091 42 8D-1 -0.00017 43 8D+2 -0.01450 44 8D-2 -0.00035 45 3 Ag 1S -0.00375 46 2S -0.06079 47 3S -0.09261 48 4PX 0.01842 49 4PY -0.02199 50 4PZ -0.05436 51 5PX -0.04381 52 5PY 0.06129 53 5PZ 0.14671 54 6PX -0.01581 55 6PY 0.03411 56 6PZ 0.08237 57 7D 0 0.00358 58 7D+1 -0.01609 59 7D-1 -0.03863 60 7D+2 0.01282 61 7D-2 0.02030 62 8D 0 0.00112 63 8D+1 -0.00504 64 8D-1 -0.01169 65 8D+2 0.00521 66 8D-2 0.00518 67 4 Ag 1S 0.00407 68 2S 0.04682 69 3S 0.14784 70 4PX -0.01913 71 4PY 0.00041 72 4PZ -0.05428 73 5PX 0.04847 74 5PY 0.00847 75 5PZ 0.14368 76 6PX 0.00892 77 6PY 0.00083 78 6PZ 0.09436 79 7D 0 0.01006 80 7D+1 0.02308 81 7D-1 -0.03591 82 7D+2 -0.00430 83 7D-2 0.00408 84 8D 0 0.00173 85 8D+1 0.00683 86 8D-1 -0.01152 87 8D+2 -0.00191 88 8D-2 0.00055 89 5 Ag 1S 0.00098 90 2S -0.00283 91 3S 0.00317 92 4PX -0.03224 93 4PY -0.00352 94 4PZ -0.05682 95 5PX 0.08066 96 5PY 0.00842 97 5PZ 0.14409 98 6PX 0.05319 99 6PY -0.00810 100 6PZ 0.07897 101 7D 0 -0.01936 102 7D+1 0.04043 103 7D-1 -0.00361 104 7D+2 0.03574 105 7D-2 -0.00087 106 8D 0 -0.00500 107 8D+1 0.01120 108 8D-1 -0.00074 109 8D+2 0.01034 110 8D-2 -0.00013 111 6 Ag 1S 0.00470 112 2S 0.05459 113 3S 0.15548 114 4PX -0.02481 115 4PY 0.00110 116 4PZ -0.05638 117 5PX 0.06350 118 5PY -0.00961 119 5PZ 0.14904 120 6PX 0.03243 121 6PY -0.00840 122 6PZ 0.09091 123 7D 0 0.00716 124 7D+1 0.02584 125 7D-1 0.03513 126 7D+2 -0.00574 127 7D-2 -0.00470 128 8D 0 0.00098 129 8D+1 0.00766 130 8D-1 0.01109 131 8D+2 -0.00248 132 8D-2 -0.00051 133 7 Ag 1S -0.00437 134 2S -0.07274 135 3S -0.11638 136 4PX 0.01885 137 4PY 0.02257 138 4PZ -0.05411 139 5PX -0.04158 140 5PY -0.06268 141 5PZ 0.14554 142 6PX 0.00596 143 6PY -0.03021 144 6PZ 0.08808 145 7D 0 0.00612 146 7D+1 -0.01662 147 7D-1 0.03837 148 7D+2 0.00947 149 7D-2 -0.02241 150 8D 0 0.00201 151 8D+1 -0.00526 152 8D-1 0.01157 153 8D+2 0.00439 154 8D-2 -0.00587 155 8 N 1S 0.01293 156 2S -0.03172 157 3S -0.06109 158 4PX -0.05136 159 4PY 0.00725 160 4PZ -0.00359 161 5PX -0.05290 162 5PY 0.00768 163 5PZ 0.02415 164 9 C 1S 0.00965 165 2S -0.02365 166 3S -0.11683 167 4PX -0.02341 168 4PY -0.00396 169 4PZ -0.04064 170 5PX -0.01747 171 5PY -0.00769 172 5PZ -0.02874 173 10 C 1S -0.00004 174 2S -0.00096 175 3S 0.00832 176 4PX 0.00785 177 4PY -0.00969 178 4PZ -0.00607 179 5PX 0.00123 180 5PY -0.00885 181 5PZ -0.01862 182 11 C 1S 0.00252 183 2S -0.00486 184 3S -0.04806 185 4PX -0.00256 186 4PY 0.00516 187 4PZ -0.00886 188 5PX 0.00706 189 5PY 0.00543 190 5PZ -0.00655 191 12 C 1S 0.00511 192 2S -0.01249 193 3S -0.04130 194 4PX -0.01905 195 4PY 0.00517 196 4PZ -0.00198 197 5PX -0.03177 198 5PY 0.00683 199 5PZ 0.01673 200 13 C 1S -0.00632 201 2S 0.01499 202 3S 0.06247 203 4PX 0.01564 204 4PY -0.01015 205 4PZ 0.00552 206 5PX 0.00406 207 5PY -0.01234 208 5PZ -0.03078 209 14 H 1S 0.00113 210 2S 0.01487 211 15 H 1S -0.00247 212 2S 0.05692 213 16 H 1S 0.00510 214 2S 0.02317 215 17 H 1S 0.00405 216 2S 0.01641 217 18 H 1S 0.00880 218 2S -0.01295 Beta Molecular Orbital Coefficients. 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28447 -0.26872 -0.25854 -0.19278 -0.18563 1 1 Ag 1S -0.00040 0.00251 -0.00280 0.00031 -0.00484 2 2S 0.01451 -0.21516 0.07692 0.03591 -0.27137 3 3S -0.00609 -0.01614 0.02764 -0.00815 0.00391 4 4PX 0.00220 -0.01991 -0.05396 -0.01040 0.06138 5 4PY 0.01717 0.00023 0.00022 0.04341 0.00397 6 4PZ 0.00019 -0.00069 0.00077 0.00060 -0.00262 7 5PX -0.00168 0.00891 0.03371 0.01086 -0.06392 8 5PY -0.03429 -0.00514 -0.00023 -0.08057 -0.01121 9 5PZ -0.00021 0.00073 0.00047 -0.00082 0.00179 10 6PX -0.00208 -0.00453 0.01850 -0.00560 0.01624 11 6PY -0.00285 -0.01317 0.00238 -0.02880 -0.00628 12 6PZ 0.00007 -0.00773 0.01701 -0.00050 -0.00725 13 7D 0 0.02229 -0.23588 -0.02482 -0.00167 0.00265 14 7D+1 0.00242 -0.00888 0.00504 0.00192 -0.00946 15 7D-1 -0.02629 -0.00340 -0.00166 -0.00323 0.00123 16 7D+2 -0.04608 0.50021 0.20241 0.02550 -0.09096 17 7D-2 0.17412 0.03842 0.01170 0.13214 0.00961 18 8D 0 0.00668 -0.06760 -0.00723 -0.00130 0.00821 19 8D+1 0.00062 -0.00177 0.00250 0.00048 -0.00167 20 8D-1 -0.00686 -0.00093 -0.00051 -0.00143 0.00019 21 8D+2 -0.01305 0.14194 0.06217 0.00988 -0.03812 22 8D-2 0.04824 0.01112 0.00377 0.04001 0.00336 23 2 Ag 1S -0.00024 0.00403 -0.00478 0.00034 -0.00070 24 2S 0.00528 -0.08848 0.32200 0.01738 -0.05914 25 3S -0.00219 0.08151 -0.09252 0.00068 -0.00379 26 4PX -0.00058 0.00561 0.00044 0.01482 -0.10125 27 4PY -0.00108 -0.00222 -0.00315 0.08619 0.01222 28 4PZ 0.00057 0.00009 -0.00382 -0.00025 0.00200 29 5PX 0.00248 -0.01925 -0.01937 -0.01963 0.15563 30 5PY 0.00467 0.00241 0.00410 -0.13477 -0.02166 31 5PZ -0.00080 0.00157 0.00131 0.00031 -0.00222 32 6PX -0.00849 0.03458 -0.03793 -0.02054 0.08024 33 6PY -0.00332 0.00533 0.00660 -0.00148 0.00246 34 6PZ 0.00139 0.00594 -0.01898 0.00091 0.00636 35 7D 0 0.00041 -0.00697 0.16536 0.00257 -0.01138 36 7D+1 0.01007 0.03848 0.01817 0.00175 -0.01217 37 7D-1 0.06336 0.00110 -0.00258 0.03029 0.00504 38 7D+2 0.02430 -0.27209 -0.11450 -0.00788 -0.00849 39 7D-2 0.47330 0.05009 0.00602 0.00033 -0.00053 40 8D 0 0.00002 -0.00410 0.03952 0.00011 -0.00078 41 8D+1 0.00277 0.00941 0.00367 0.00059 -0.00378 42 8D-1 0.01675 0.00026 -0.00056 0.00913 0.00138 43 8D+2 0.00579 -0.06854 -0.02471 -0.00233 -0.00492 44 8D-2 0.12353 0.01316 0.00167 -0.00056 -0.00014 45 3 Ag 1S -0.00081 0.00204 -0.00410 0.00369 -0.00090 46 2S 0.02156 -0.09936 0.15283 0.32477 -0.16263 47 3S -0.00327 -0.05487 0.02095 0.05625 -0.01397 48 4PX 0.00065 -0.01435 -0.02542 -0.02683 -0.01892 49 4PY -0.01311 0.01679 -0.01947 -0.00930 0.03038 50 4PZ 0.00131 0.00099 -0.00107 -0.00217 -0.00028 51 5PX 0.00238 0.02557 0.03577 0.04279 0.04189 52 5PY 0.02268 -0.02522 0.01626 -0.01413 -0.03631 53 5PZ -0.00262 -0.00162 0.00119 0.00320 0.00105 54 6PX -0.00202 -0.00175 0.00149 0.00352 0.01755 55 6PY 0.00427 -0.00182 -0.00272 -0.01735 0.00347 56 6PZ -0.00125 0.00280 -0.01014 -0.00375 0.00216 57 7D 0 0.05021 -0.09887 0.09902 0.04634 -0.01888 58 7D+1 0.03592 -0.00583 -0.01367 -0.00885 -0.00481 59 7D-1 0.02654 0.01626 0.00190 0.00536 0.00022 60 7D+2 0.16601 -0.00498 0.02364 -0.04718 -0.11566 61 7D-2 -0.22697 -0.24419 -0.13681 -0.01255 -0.03056 62 8D 0 0.01310 -0.02800 0.02896 0.00836 -0.00441 63 8D+1 0.00993 -0.00149 -0.00406 -0.00241 -0.00175 64 8D-1 0.00713 0.00442 0.00069 0.00111 0.00016 65 8D+2 0.04571 -0.00268 0.00589 -0.01663 -0.03374 66 8D-2 -0.06057 -0.06774 -0.04031 -0.00330 -0.01018 67 4 Ag 1S 0.00052 0.00234 -0.00468 0.00290 0.00171 68 2S -0.01190 -0.05369 0.18281 0.27019 0.19096 69 3S 0.01038 -0.01482 0.07342 0.04140 0.00661 70 4PX -0.00044 0.00289 0.01678 0.03231 -0.02756 71 4PY 0.00902 0.01287 -0.02476 -0.00192 -0.03075 72 4PZ -0.00354 -0.00205 0.00549 0.00587 0.00658 73 5PX 0.00375 -0.00762 -0.02873 -0.05033 0.05638 74 5PY -0.01542 -0.01424 0.03125 -0.01820 0.03442 75 5PZ 0.00713 0.00046 -0.00460 -0.00373 -0.00573 76 6PX 0.00092 -0.01012 0.00124 -0.00660 0.01425 77 6PY -0.00335 -0.01143 0.01369 -0.01568 -0.00945 78 6PZ -0.00058 -0.00733 0.01448 0.00782 0.00197 79 7D 0 -0.00429 -0.04397 0.13287 0.03906 0.01964 80 7D+1 -0.03241 -0.03240 -0.02241 -0.01871 0.01953 81 7D-1 -0.10204 -0.03809 0.03934 0.00922 0.03134 82 7D+2 -0.14256 -0.04324 0.02578 -0.08072 0.09383 83 7D-2 -0.26106 0.02415 0.03504 0.02055 -0.06786 84 8D 0 -0.00033 -0.01373 0.03657 0.00738 0.00423 85 8D+1 -0.00887 -0.00798 -0.00634 -0.00584 0.00668 86 8D-1 -0.02684 -0.01144 0.01219 0.00015 0.00869 87 8D+2 -0.03899 -0.01268 0.00722 -0.02590 0.02712 88 8D-2 -0.07009 0.00623 0.01008 0.00762 -0.02066 89 5 Ag 1S -0.00015 0.00205 -0.00423 -0.00026 0.00721 90 2S 0.01264 -0.08459 0.19507 -0.03592 0.38035 91 3S 0.02030 -0.01949 0.04680 0.00294 0.04731 92 4PX 0.00036 -0.01927 0.02667 -0.00142 0.01589 93 4PY -0.02124 -0.00133 -0.00245 0.04652 0.00451 94 4PZ -0.00082 0.00178 -0.00496 0.00057 -0.00682 95 5PX -0.00104 0.02640 -0.02738 -0.00139 0.00077 96 5PY 0.04027 0.00270 0.00261 -0.07687 -0.00913 97 5PZ 0.00172 -0.00102 0.00171 0.00028 0.00363 98 6PX -0.00446 0.01123 -0.00889 -0.00485 0.02364 99 6PY 0.01267 0.00180 0.00006 -0.03238 -0.00534 100 6PZ -0.00113 0.01132 -0.01548 -0.00029 -0.00455 101 7D 0 0.03577 -0.07974 0.09354 -0.00479 0.03414 102 7D+1 0.00388 -0.01241 0.02608 -0.00017 0.00890 103 7D-1 -0.18690 -0.00458 -0.00309 0.03500 0.00310 104 7D+2 0.05839 0.15918 0.00793 -0.00599 0.01891 105 7D-2 0.15026 0.01072 0.01454 -0.13218 -0.01553 106 8D 0 0.00929 -0.02072 0.02763 -0.00093 0.00134 107 8D+1 0.00102 -0.00319 0.00827 0.00012 -0.00005 108 8D-1 -0.04962 -0.00129 -0.00083 0.01230 0.00160 109 8D+2 0.01615 0.04264 0.00098 -0.00307 0.01097 110 8D-2 0.04208 0.00332 0.00410 -0.04177 -0.00605 111 6 Ag 1S -0.00127 0.00234 -0.00487 -0.00365 0.00102 112 2S 0.00193 -0.04981 0.20456 -0.30866 0.12508 113 3S -0.04495 -0.01182 0.06185 -0.03663 -0.00984 114 4PX 0.00124 0.00446 0.02030 -0.02680 -0.03703 115 4PY 0.01075 -0.01185 0.02443 -0.00351 0.03354 116 4PZ 0.00256 -0.00162 0.00491 -0.00576 0.00508 117 5PX -0.00227 -0.01218 -0.03262 0.03646 0.06900 118 5PY -0.01452 0.01196 -0.02725 -0.01724 -0.04363 119 5PZ -0.00363 -0.00026 -0.00274 0.00276 -0.00495 120 6PX 0.00606 -0.01368 0.00518 0.00540 0.01882 121 6PY -0.00172 0.01519 -0.01312 -0.02134 0.00421 122 6PZ 0.00362 -0.00741 0.01575 -0.00774 0.00052 123 7D 0 -0.03605 -0.03146 0.12935 -0.03938 0.01036 124 7D+1 0.01509 -0.03049 -0.01901 0.01063 0.01910 125 7D-1 -0.06674 0.02725 -0.03066 0.01273 -0.02731 126 7D+2 0.15457 -0.03883 0.00945 0.05935 0.11810 127 7D-2 -0.35609 -0.05668 -0.03539 -0.00460 0.06053 128 8D 0 -0.00974 -0.01081 0.03497 -0.00568 0.00182 129 8D+1 0.00382 -0.00746 -0.00540 0.00312 0.00697 130 8D-1 -0.01773 0.00855 -0.00950 0.00057 -0.00823 131 8D+2 0.04219 -0.01125 0.00269 0.02075 0.03580 132 8D-2 -0.09633 -0.01485 -0.01031 -0.00044 0.01967 133 7 Ag 1S 0.00030 0.00166 -0.00450 -0.00297 -0.00194 134 2S -0.00147 -0.08103 0.16956 -0.27765 -0.22731 135 3S 0.02845 -0.04435 0.01789 -0.04876 -0.02449 136 4PX -0.00249 -0.01181 -0.02534 0.03118 -0.01477 137 4PY -0.01215 -0.01312 0.02299 -0.00303 -0.02903 138 4PZ -0.00176 0.00030 -0.00061 0.00153 -0.00012 139 5PX 0.00327 0.01904 0.03420 -0.05202 0.03205 140 5PY 0.02118 0.01890 -0.02139 -0.02024 0.02774 141 5PZ 0.00391 -0.00048 0.00060 -0.00211 0.00053 142 6PX 0.01111 -0.01531 0.00554 -0.00302 0.01630 143 6PY 0.00402 -0.00017 0.00594 -0.01454 -0.00790 144 6PZ 0.00060 0.00361 -0.00879 0.00288 0.00132 145 7D 0 0.00183 -0.07794 0.11868 -0.04108 -0.02782 146 7D+1 -0.04488 -0.00575 -0.00964 0.00780 -0.00060 147 7D-1 0.03004 -0.01117 -0.00487 0.00486 0.00369 148 7D+2 -0.28155 0.02437 0.03474 0.07754 -0.09651 149 7D-2 -0.26263 0.17399 0.12367 -0.02256 0.04778 150 8D 0 0.00069 -0.02255 0.03410 -0.00756 -0.00552 151 8D+1 -0.01220 -0.00156 -0.00291 0.00215 -0.00077 152 8D-1 0.00812 -0.00299 -0.00150 0.00079 0.00077 153 8D+2 -0.07714 0.00496 0.00950 0.02388 -0.02905 154 8D-2 -0.07011 0.04884 0.03614 -0.00602 0.01576 155 8 N 1S -0.00312 0.02970 0.02228 0.00390 -0.02226 156 2S 0.00691 -0.06626 -0.04996 -0.00878 0.05007 157 3S 0.01107 -0.09891 -0.07553 -0.01586 0.09482 158 4PX 0.01772 -0.23794 -0.15805 -0.02540 0.11945 159 4PY 0.03308 0.01978 0.01012 0.01193 -0.00329 160 4PZ 0.00077 0.00678 0.00402 0.00134 -0.00198 161 5PX 0.00940 -0.13039 -0.11158 -0.02128 0.10623 162 5PY 0.01352 0.00833 0.00423 0.00195 -0.00114 163 5PZ -0.00068 0.00237 0.00206 -0.00065 0.00198 164 9 C 1S 0.00234 -0.00980 -0.00501 0.00073 0.00213 165 2S -0.00576 0.02563 0.01162 -0.00169 -0.00427 166 3S -0.00684 0.02585 0.00776 -0.00540 0.00968 167 4PX -0.00357 0.08057 0.04292 0.00661 -0.01410 168 4PY 0.02831 0.01046 0.00471 0.02736 0.00420 169 4PZ 0.00125 -0.03066 -0.02697 -0.00647 0.02986 170 5PX 0.00397 -0.00862 -0.00283 0.00755 -0.01626 171 5PY 0.01169 0.00857 0.00310 0.01635 0.00142 172 5PZ 0.00175 0.01287 0.00859 0.00649 -0.00090 173 10 C 1S -0.00062 0.00962 0.00572 0.00051 -0.00392 174 2S 0.00108 -0.02181 -0.01325 -0.00166 0.01098 175 3S 0.00347 -0.05741 -0.03026 -0.00045 0.00537 176 4PX 0.00577 -0.08746 -0.05035 -0.00466 0.02614 177 4PY -0.01095 0.00206 0.00338 -0.00140 -0.00534 178 4PZ -0.00057 0.00416 0.00362 0.00018 -0.00106 179 5PX 0.00468 -0.03591 -0.02726 -0.00154 0.01852 180 5PY -0.00329 0.00227 0.00304 0.00059 0.00025 181 5PZ -0.00444 -0.00727 -0.00562 -0.00822 0.00508 182 11 C 1S 0.00010 -0.00107 0.00034 0.00040 -0.00193 183 2S -0.00008 0.00284 -0.00092 -0.00070 0.00476 184 3S -0.00140 -0.01567 -0.01867 -0.00877 0.03040 185 4PX -0.00029 0.02421 0.00960 0.00065 0.00241 186 4PY -0.03170 -0.01853 -0.00843 -0.02450 -0.00098 187 4PZ 0.00523 0.00039 0.00050 0.00382 -0.00044 188 5PX -0.00123 0.01793 0.01605 0.00185 -0.01181 189 5PY -0.01359 -0.00962 -0.00541 -0.01583 -0.00080 190 5PZ 0.00354 0.00305 -0.00071 0.00296 0.00177 191 12 C 1S -0.00089 0.00911 0.00539 0.00069 -0.00375 192 2S 0.00196 -0.02097 -0.01316 -0.00205 0.01114 193 3S 0.00683 -0.05734 -0.02625 0.00035 0.00373 194 4PX 0.00640 -0.08481 -0.04847 -0.00525 0.02524 195 4PY -0.01678 -0.01285 -0.00695 -0.00093 0.00315 196 4PZ 0.00137 0.00389 0.00064 0.00002 0.00010 197 5PX 0.00179 -0.03607 -0.02194 -0.00273 0.01138 198 5PY -0.00632 -0.00456 -0.00219 0.00120 0.00163 199 5PZ -0.00078 0.01322 0.01210 0.00123 -0.01566 200 13 C 1S 0.00120 -0.01143 -0.00575 -0.00033 0.00199 201 2S -0.00304 0.02934 0.01392 0.00082 -0.00465 202 3S -0.00395 0.03515 0.00908 -0.00465 0.01888 203 4PX -0.00642 0.07538 0.03878 0.00240 -0.01102 204 4PY 0.01766 0.01100 0.00649 0.02506 -0.00278 205 4PZ -0.00405 0.02521 0.02440 0.00427 -0.02993 206 5PX 0.00195 -0.01700 0.00183 0.00313 -0.01895 207 5PY 0.00770 0.00333 0.00069 0.01338 0.00042 208 5PZ 0.00012 -0.01652 -0.02085 -0.00117 0.01177 209 14 H 1S 0.00153 -0.02241 -0.01141 -0.00054 0.00324 210 2S 0.00142 -0.02108 -0.00527 0.00117 -0.00647 211 15 H 1S -0.00143 0.03529 0.01823 0.00347 -0.00806 212 2S -0.00491 0.03650 0.02316 -0.00125 -0.01854 213 16 H 1S -0.00145 0.02296 0.01455 0.00187 -0.00880 214 2S 0.00119 0.03408 0.02159 0.00772 -0.01567 215 17 H 1S -0.00105 0.01745 0.01156 0.00199 -0.00795 216 2S -0.00239 0.02828 0.02093 0.00357 -0.02112 217 18 H 1S -0.00270 0.03925 0.02021 0.00203 -0.00905 218 2S -0.00290 0.04272 0.02146 0.00474 -0.01651 88 89 90 91 92 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.08889 -0.08482 -0.07714 -0.06284 -0.05494 1 1 Ag 1S 0.00034 -0.00762 0.00009 0.00008 0.00752 2 2S 0.00385 -0.22229 0.00390 0.00976 0.14836 3 3S -0.00512 -0.05812 0.05674 -0.07727 0.01273 4 4PX 0.00053 0.03201 -0.00456 0.00308 0.00948 5 4PY -0.07025 0.00214 -0.00282 0.00649 -0.00255 6 4PZ -0.00068 -0.00852 -0.00301 0.00112 0.00878 7 5PX -0.00387 -0.04255 0.01721 0.00689 -0.02445 8 5PY 0.16537 -0.00831 -0.00336 -0.02357 0.00759 9 5PZ 0.00176 0.01735 0.00697 -0.00518 -0.02336 10 6PX -0.04667 0.03030 0.14384 -0.14339 -0.13393 11 6PY -0.04984 0.00593 0.12750 -0.07620 0.02213 12 6PZ 0.00493 0.00018 0.00703 0.00025 0.01344 13 7D 0 0.00105 0.02860 -0.00072 -0.00564 -0.04222 14 7D+1 -0.00255 -0.01158 0.00543 -0.00334 0.00665 15 7D-1 0.00707 0.00020 -0.01095 0.02426 -0.00441 16 7D+2 -0.00814 -0.00945 -0.00712 0.01281 0.13960 17 7D-2 -0.01213 -0.00424 -0.07696 -0.03412 -0.00146 18 8D 0 0.00075 0.00939 -0.00084 0.00083 -0.01371 19 8D+1 -0.00070 -0.00231 0.00090 -0.00103 0.00020 20 8D-1 0.00149 0.00010 0.00005 0.00096 -0.00026 21 8D+2 -0.00316 -0.00961 -0.00046 0.00114 0.04308 22 8D-2 -0.00340 -0.00007 -0.02109 -0.01003 -0.00128 23 2 Ag 1S 0.00002 -0.00675 0.00192 -0.00219 -0.01629 24 2S 0.00464 -0.20311 0.02517 -0.02603 -0.31546 25 3S 0.02278 -0.05671 -0.10619 0.08237 0.02899 26 4PX -0.00032 -0.01713 0.00103 0.00148 0.03287 27 4PY -0.00032 0.00174 -0.00001 0.00040 -0.00024 28 4PZ -0.00132 -0.01340 -0.00124 0.00007 0.01793 29 5PX -0.00375 0.02358 0.00893 -0.00157 -0.05396 30 5PY 0.00348 -0.00445 0.01184 -0.00039 0.00234 31 5PZ 0.00341 0.03498 0.00089 0.00206 -0.03848 32 6PX -0.01970 0.06904 0.06055 -0.10776 -0.19856 33 6PY 0.02870 0.01018 0.03785 -0.05650 0.01764 34 6PZ -0.00203 0.00433 -0.00669 -0.00657 0.01247 35 7D 0 -0.00070 0.00611 -0.00199 0.00279 0.02962 36 7D+1 -0.00036 -0.01356 0.00183 0.00013 0.01169 37 7D-1 0.01005 0.00077 0.00254 0.00290 -0.00059 38 7D+2 0.00790 0.14328 -0.00110 -0.00513 -0.06793 39 7D-2 0.14838 -0.00407 0.03749 0.00474 0.00709 40 8D 0 -0.00119 0.00445 0.00017 0.00006 0.01285 41 8D+1 -0.00008 -0.00278 0.00046 -0.00017 0.00258 42 8D-1 0.00226 -0.00002 0.00071 0.00092 -0.00014 43 8D+2 0.00318 0.04391 -0.00153 -0.00113 -0.02372 44 8D-2 0.04750 -0.00143 0.01266 0.00202 0.00135 45 3 Ag 1S -0.00990 0.01008 -0.00689 -0.00180 0.00709 46 2S -0.26562 0.16014 -0.11002 -0.01866 0.11248 47 3S -0.19126 0.16862 -0.05317 -0.02007 0.17088 48 4PX -0.04017 -0.02791 -0.00815 0.00443 0.05016 49 4PY -0.00014 0.06445 -0.01329 -0.00253 0.02404 50 4PZ -0.00212 -0.01082 -0.00039 -0.00297 0.01142 51 5PX 0.08863 0.06246 0.01902 -0.01513 -0.12173 52 5PY 0.03206 -0.15290 0.04190 0.00277 -0.07501 53 5PZ 0.00576 0.02392 0.00104 0.00574 -0.02491 54 6PX 0.08903 -0.01799 -0.06202 0.11376 -0.05421 55 6PY 0.01607 -0.04729 0.06736 -0.05585 -0.05822 56 6PZ 0.00690 0.00938 -0.02069 0.05901 -0.04953 57 7D 0 0.01597 -0.01625 0.01246 0.00299 -0.01629 58 7D+1 -0.00701 -0.01799 -0.00182 0.00351 0.00953 59 7D-1 0.00272 -0.00306 -0.00210 0.00091 0.00482 60 7D+2 -0.02266 -0.06080 0.00245 0.00043 0.01249 61 7D-2 -0.01772 0.03069 0.00039 0.00715 0.03902 62 8D 0 0.00643 -0.00783 0.00291 0.00126 -0.00533 63 8D+1 -0.00237 -0.00450 -0.00030 -0.00073 0.00278 64 8D-1 0.00093 -0.00156 -0.00037 0.00017 0.00167 65 8D+2 -0.00352 -0.02009 0.00234 0.00099 0.00289 66 8D-2 -0.00822 0.00763 0.00016 0.00207 0.01227 67 4 Ag 1S 0.01080 0.01165 0.00355 0.00064 -0.00085 68 2S 0.28295 0.22398 0.07925 0.01856 -0.04597 69 3S 0.19364 0.16840 0.08327 0.01507 0.04476 70 4PX -0.03323 0.02712 -0.01473 -0.00805 -0.04368 71 4PY 0.00138 0.05361 -0.00532 0.00088 0.02593 72 4PZ 0.00045 -0.01198 0.00038 -0.00089 0.00901 73 5PX 0.07134 -0.05645 0.02763 0.01642 0.09593 74 5PY -0.02920 -0.13714 0.01001 -0.00680 -0.04544 75 5PZ 0.00788 0.02967 0.00078 0.00394 -0.03199 76 6PX 0.05674 -0.00740 -0.04747 0.11839 0.03526 77 6PY -0.01551 -0.06312 -0.04431 0.06022 -0.02305 78 6PZ 0.00088 0.01121 0.00595 -0.02007 0.02315 79 7D 0 -0.01773 -0.01115 -0.00570 -0.00160 -0.00527 80 7D+1 0.01468 -0.00529 0.00544 0.00398 0.01052 81 7D-1 0.00573 -0.02484 0.00364 0.00077 0.00254 82 7D+2 0.01862 -0.03629 0.01127 -0.00032 -0.04009 83 7D-2 -0.01580 -0.02410 0.00274 -0.00451 -0.06868 84 8D 0 -0.00679 -0.00570 -0.00242 -0.00059 -0.00270 85 8D+1 0.00452 -0.00185 0.00174 0.00132 0.00404 86 8D-1 -0.00008 -0.00985 0.00043 -0.00003 0.00013 87 8D+2 0.00191 -0.01209 0.00234 0.00015 -0.01151 88 8D-2 -0.00614 -0.00543 -0.00093 -0.00166 -0.01800 89 5 Ag 1S 0.00015 -0.00813 -0.00020 0.00075 0.01680 90 2S -0.00384 -0.22336 -0.00268 0.01591 0.23823 91 3S 0.00396 -0.13577 -0.00715 0.03864 0.41109 92 4PX 0.00180 0.00324 0.00366 -0.00639 -0.09239 93 4PY 0.06806 0.00266 0.02580 0.00668 0.00360 94 4PZ -0.00087 -0.00919 -0.00047 0.00024 0.01887 95 5PX -0.00417 -0.03483 -0.00982 0.02023 0.24301 96 5PY -0.15271 -0.00246 -0.05428 -0.01961 -0.00990 97 5PZ 0.00232 0.03471 0.00037 -0.00028 -0.04954 98 6PX -0.00302 -0.02912 0.00218 -0.00086 0.11014 99 6PY 0.01321 -0.01296 -0.06757 0.11478 -0.02875 100 6PZ -0.00259 0.01382 0.01440 -0.01480 -0.06736 101 7D 0 -0.00044 0.01230 0.00020 -0.00212 -0.03034 102 7D+1 0.00168 0.00925 0.00120 -0.00058 -0.01889 103 7D-1 0.03452 0.00190 0.01217 0.00352 0.00102 104 7D+2 -0.00320 0.03542 -0.00558 0.00504 0.05383 105 7D-2 -0.02747 -0.00393 -0.00787 -0.00185 -0.00249 106 8D 0 -0.00010 0.00491 -0.00012 -0.00017 -0.00952 107 8D+1 0.00054 0.00301 0.00028 -0.00019 -0.00716 108 8D-1 0.01015 0.00019 0.00361 0.00071 0.00062 109 8D+2 -0.00108 0.00800 -0.00181 0.00115 0.01892 110 8D-2 -0.00799 -0.00061 -0.00244 -0.00002 -0.00134 111 6 Ag 1S -0.01126 0.01145 -0.00443 -0.00116 -0.00114 112 2S -0.27561 0.20150 -0.09626 -0.01706 -0.05939 113 3S -0.18900 0.15186 -0.08207 0.00894 0.04886 114 4PX 0.03619 0.02755 0.01781 0.00103 -0.04532 115 4PY 0.00194 -0.06019 0.00163 -0.00371 -0.02601 116 4PZ -0.00145 -0.01327 -0.00058 0.00026 0.00955 117 5PX -0.07795 -0.05668 -0.04030 0.00054 0.09706 118 5PY -0.03216 0.15102 -0.00950 0.00471 0.04481 119 5PZ -0.00591 0.03210 0.00082 -0.00394 -0.03289 120 6PX -0.05190 0.01078 0.01695 -0.07920 0.07030 121 6PY -0.02422 0.05477 -0.02777 0.03115 0.00180 122 6PZ 0.00610 0.00783 -0.02231 0.03759 0.01048 123 7D 0 0.01928 -0.01132 0.00812 0.00112 -0.00388 124 7D+1 -0.01223 -0.00343 -0.00422 -0.00128 0.00940 125 7D-1 0.00686 0.02398 0.00272 0.00129 -0.00374 126 7D+2 -0.01789 -0.03122 -0.00660 -0.00381 -0.03676 127 7D-2 -0.01483 0.02978 -0.00557 0.00681 0.07277 128 8D 0 0.00819 -0.00631 0.00380 0.00041 -0.00190 129 8D+1 -0.00415 -0.00112 -0.00161 -0.00038 0.00370 130 8D-1 0.00017 0.00966 -0.00038 0.00021 -0.00066 131 8D+2 -0.00236 -0.01088 -0.00026 -0.00128 -0.01069 132 8D-2 -0.00604 0.00749 -0.00277 0.00096 0.01924 133 7 Ag 1S 0.00969 0.01017 0.00543 0.00206 0.00761 134 2S 0.25217 0.17426 0.08813 0.02957 0.11912 135 3S 0.19434 0.16034 -0.01254 0.06537 0.16944 136 4PX 0.04113 -0.03362 0.00683 0.00328 0.05242 137 4PY 0.00003 -0.06320 -0.00293 -0.00700 -0.02764 138 4PZ 0.00085 -0.01103 -0.00095 0.00210 0.00989 139 5PX -0.09013 0.07207 -0.01402 -0.00979 -0.12655 140 5PY 0.02787 0.14734 0.01769 0.01515 0.08333 141 5PZ -0.00186 0.02369 -0.00050 -0.00131 -0.02248 142 6PX -0.06369 -0.00520 0.00951 -0.05864 -0.03162 143 6PY 0.02371 0.05757 0.03586 -0.02338 0.08037 144 6PZ -0.00604 0.01298 0.02262 -0.04378 -0.02651 145 7D 0 -0.01513 -0.01644 -0.00932 -0.00434 -0.01766 146 7D+1 0.00438 -0.01690 0.00271 -0.00201 0.00974 147 7D-1 0.00301 0.00645 0.00101 0.00034 -0.00532 148 7D+2 0.02121 -0.06714 0.00715 -0.00189 0.00795 149 7D-2 -0.02108 -0.02408 0.00606 -0.00022 -0.04437 150 8D 0 -0.00566 -0.00807 -0.00278 -0.00132 -0.00562 151 8D+1 0.00207 -0.00417 0.00060 0.00020 0.00245 152 8D-1 0.00117 0.00246 0.00058 -0.00037 -0.00165 153 8D+2 0.00458 -0.02102 0.00153 -0.00045 0.00138 154 8D-2 -0.00882 -0.00552 0.00144 0.00078 -0.01277 155 8 N 1S -0.00021 -0.01343 -0.00248 0.01048 0.02133 156 2S -0.00029 0.03211 0.01116 -0.02464 -0.05297 157 3S 0.00420 0.06218 -0.01020 -0.07199 -0.10482 158 4PX 0.00373 0.05807 0.00323 0.01507 -0.08726 159 4PY 0.10867 -0.01484 -0.39036 -0.19376 -0.00308 160 4PZ -0.00592 -0.00041 0.01926 -0.01402 0.00396 161 5PX 0.00520 0.05762 0.00414 0.02036 -0.07537 162 5PY 0.09653 -0.01134 -0.32497 -0.17438 -0.00403 163 5PZ 0.00535 0.00415 -0.01101 -0.02571 -0.00520 164 9 C 1S -0.00777 0.00155 0.02279 -0.00625 0.00410 165 2S 0.01614 -0.00305 -0.04609 0.00970 -0.01152 166 3S 0.05345 0.00214 -0.18317 0.07964 -0.04403 167 4PX -0.01806 -0.00024 0.03652 0.03817 -0.00403 168 4PY -0.15138 0.02255 0.41670 -0.22154 0.03623 169 4PZ 0.01255 0.01804 -0.04075 -0.00501 -0.03777 170 5PX -0.02824 -0.00724 0.05560 0.01415 -0.01666 171 5PY -0.09933 0.01551 0.32885 -0.23544 0.03883 172 5PZ 0.01352 -0.00095 -0.11072 -0.03912 -0.01593 173 10 C 1S 0.00420 -0.00242 -0.00935 -0.01774 0.00578 174 2S -0.01072 0.00729 0.02745 0.03884 -0.01379 175 3S -0.02592 0.00278 0.04136 0.12224 -0.04740 176 4PX -0.01645 0.01139 0.04577 0.02489 -0.01236 177 4PY -0.00849 -0.00822 -0.05757 0.44098 -0.03396 178 4PZ -0.00048 0.00134 0.00246 -0.00367 -0.00450 179 5PX -0.02556 0.01641 0.06987 0.02168 -0.02734 180 5PY -0.02499 -0.00255 -0.01817 0.47005 -0.03385 181 5PZ 0.00026 0.00997 0.06569 0.03039 -0.01929 182 11 C 1S -0.00041 -0.00218 -0.00129 0.01019 0.00382 183 2S 0.00047 0.00475 0.00410 -0.02974 -0.00737 184 3S -0.00113 0.03723 0.04007 -0.02613 -0.06748 185 4PX -0.00561 0.00434 0.01860 -0.00953 -0.00290 186 4PY 0.14135 -0.01439 -0.34255 -0.23818 -0.00243 187 4PZ -0.01991 0.00080 0.04956 0.01312 0.00435 188 5PX 0.00747 -0.00647 -0.01271 -0.00751 0.00792 189 5PY 0.13820 -0.01418 -0.34119 -0.25715 -0.00448 190 5PZ -0.02520 0.00439 0.07134 0.03290 0.00141 191 12 C 1S 0.00016 -0.00154 -0.00007 -0.00146 0.00438 192 2S 0.00016 0.00535 -0.00088 0.00169 -0.01151 193 3S -0.00941 -0.00136 0.02282 -0.00616 -0.03746 194 4PX -0.00355 0.00770 0.01209 -0.00555 -0.00951 195 4PY -0.08591 0.01659 0.31734 -0.25257 0.04144 196 4PZ 0.00820 -0.00310 -0.03199 0.02547 0.00097 197 5PX -0.00312 0.00434 0.00798 -0.02408 -0.01724 198 5PY -0.09381 0.01652 0.33719 -0.24511 0.04694 199 5PZ 0.00269 -0.01858 -0.00427 0.05697 0.02490 200 13 C 1S 0.00024 -0.00108 -0.00286 -0.00014 0.00399 201 2S -0.00134 0.00242 0.01225 -0.00211 -0.01135 202 3S 0.01161 0.03312 -0.01318 0.00507 -0.05668 203 4PX -0.00048 0.00405 0.00679 0.00612 -0.01124 204 4PY -0.07812 -0.00156 0.05620 0.46915 -0.03352 205 4PZ -0.00029 -0.02243 0.00187 -0.02394 0.04473 206 5PX 0.00037 -0.01000 0.00526 -0.02514 -0.02175 207 5PY -0.03405 -0.00326 0.00482 0.43836 -0.03862 208 5PZ 0.00881 0.00091 -0.04709 -0.03505 0.00562 209 14 H 1S -0.00387 0.00010 0.00993 0.00627 0.00157 210 2S -0.00142 -0.01065 0.00262 0.00646 0.01879 211 15 H 1S -0.01167 -0.00211 0.03656 -0.02413 0.00827 212 2S -0.01466 -0.01227 0.10375 -0.01863 0.04310 213 16 H 1S 0.00087 -0.00405 0.00245 -0.03171 0.00960 214 2S -0.00377 -0.01236 -0.01888 -0.07237 0.03175 215 17 H 1S -0.00276 -0.00395 0.00665 -0.00084 0.00759 216 2S -0.00803 -0.01865 0.02449 0.01109 0.03610 217 18 H 1S 0.00162 -0.00315 -0.00307 -0.00382 0.00285 218 2S -0.00097 -0.01995 -0.02208 -0.00610 0.04188 93 (A)--V EIGENVALUES -- -0.04795 1 1 Ag 1S 0.00772 2 2S 0.14452 3 3S 0.06602 4 4PX -0.00955 5 4PY -0.00042 6 4PZ -0.05933 7 5PX 0.00637 8 5PY 0.00351 9 5PZ 0.15255 10 6PX -0.05090 11 6PY 0.02648 12 6PZ 0.16530 13 7D 0 -0.02393 14 7D+1 -0.04426 15 7D-1 0.00082 16 7D+2 0.03141 17 7D-2 0.00331 18 8D 0 -0.00697 19 8D+1 -0.01026 20 8D-1 0.00080 21 8D+2 0.01429 22 8D-2 0.00058 23 2 Ag 1S -0.00418 24 2S -0.07465 25 3S -0.03352 26 4PX 0.02103 27 4PY -0.00046 28 4PZ -0.07999 29 5PX -0.03963 30 5PY 0.00258 31 5PZ 0.20304 32 6PX -0.09698 33 6PY 0.00428 34 6PZ -0.08085 35 7D 0 0.00029 36 7D+1 0.00189 37 7D-1 -0.00136 38 7D+2 -0.04387 39 7D-2 -0.00033 40 8D 0 0.00192 41 8D+1 0.00087 42 8D-1 -0.00027 43 8D+2 -0.01294 44 8D-2 -0.00046 45 3 Ag 1S -0.00313 46 2S -0.05187 47 3S -0.07703 48 4PX 0.01707 49 4PY -0.01849 50 4PZ -0.05455 51 5PX -0.04403 52 5PY 0.05014 53 5PZ 0.14202 54 6PX -0.01665 55 6PY 0.03070 56 6PZ 0.08594 57 7D 0 0.00205 58 7D+1 -0.01910 59 7D-1 -0.04016 60 7D+2 0.01077 61 7D-2 0.01562 62 8D 0 0.00128 63 8D+1 -0.00368 64 8D-1 -0.01252 65 8D+2 0.00363 66 8D-2 0.00444 67 4 Ag 1S 0.00308 68 2S 0.04278 69 3S 0.12362 70 4PX -0.01606 71 4PY -0.00330 72 4PZ -0.05258 73 5PX 0.03398 74 5PY 0.01741 75 5PZ 0.13335 76 6PX 0.00504 77 6PY 0.00355 78 6PZ 0.09720 79 7D 0 0.01184 80 7D+1 0.02658 81 7D-1 -0.03648 82 7D+2 -0.00197 83 7D-2 0.00122 84 8D 0 0.00249 85 8D+1 0.00587 86 8D-1 -0.01157 87 8D+2 -0.00148 88 8D-2 -0.00051 89 5 Ag 1S 0.00142 90 2S 0.00784 91 3S 0.03373 92 4PX -0.02995 93 4PY -0.00270 94 4PZ -0.05775 95 5PX 0.07487 96 5PY 0.00675 97 5PZ 0.14800 98 6PX 0.04931 99 6PY -0.00934 100 6PZ 0.08010 101 7D 0 -0.01947 102 7D+1 0.04222 103 7D-1 -0.00345 104 7D+2 0.02940 105 7D-2 -0.00074 106 8D 0 -0.00513 107 8D+1 0.01143 108 8D-1 -0.00099 109 8D+2 0.00888 110 8D-2 -0.00033 111 6 Ag 1S 0.00378 112 2S 0.05053 113 3S 0.13275 114 4PX -0.02117 115 4PY 0.00387 116 4PZ -0.05601 117 5PX 0.04637 118 5PY -0.01584 119 5PZ 0.14392 120 6PX 0.02762 121 6PY -0.00979 122 6PZ 0.09630 123 7D 0 0.00834 124 7D+1 0.02941 125 7D-1 0.03512 126 7D+2 -0.00244 127 7D-2 -0.00181 128 8D 0 0.00181 129 8D+1 0.00667 130 8D-1 0.01147 131 8D+2 -0.00186 132 8D-2 0.00069 133 7 Ag 1S -0.00370 134 2S -0.06426 135 3S -0.10813 136 4PX 0.01711 137 4PY 0.01856 138 4PZ -0.05450 139 5PX -0.04156 140 5PY -0.04806 141 5PZ 0.14118 142 6PX 0.00587 143 6PY -0.02460 144 6PZ 0.09121 145 7D 0 0.00481 146 7D+1 -0.01998 147 7D-1 0.04032 148 7D+2 0.00832 149 7D-2 -0.01740 150 8D 0 0.00218 151 8D+1 -0.00398 152 8D-1 0.01217 153 8D+2 0.00303 154 8D-2 -0.00494 155 8 N 1S 0.01158 156 2S -0.02852 157 3S -0.05510 158 4PX -0.04547 159 4PY 0.00782 160 4PZ -0.00384 161 5PX -0.04625 162 5PY 0.00856 163 5PZ 0.02571 164 9 C 1S 0.00994 165 2S -0.02419 166 3S -0.12061 167 4PX -0.02420 168 4PY -0.00574 169 4PZ -0.03953 170 5PX -0.01566 171 5PY -0.01035 172 5PZ -0.02889 173 10 C 1S -0.00043 174 2S -0.00018 175 3S 0.01206 176 4PX 0.00933 177 4PY -0.00826 178 4PZ -0.00610 179 5PX 0.00600 180 5PY -0.00715 181 5PZ -0.01821 182 11 C 1S 0.00231 183 2S -0.00458 184 3S -0.04358 185 4PX -0.00229 186 4PY 0.00499 187 4PZ -0.00949 188 5PX 0.00581 189 5PY 0.00533 190 5PZ -0.00554 191 12 C 1S 0.00501 192 2S -0.01222 193 3S -0.04085 194 4PX -0.01885 195 4PY 0.00356 196 4PZ -0.00227 197 5PX -0.03215 198 5PY 0.00514 199 5PZ 0.01439 200 13 C 1S -0.00675 201 2S 0.01578 202 3S 0.07080 203 4PX 0.01683 204 4PY -0.00869 205 4PZ 0.00200 206 5PX 0.00449 207 5PY -0.01109 208 5PZ -0.03027 209 14 H 1S 0.00108 210 2S 0.01348 211 15 H 1S -0.00336 212 2S 0.05614 213 16 H 1S 0.00452 214 2S 0.02261 215 17 H 1S 0.00354 216 2S 0.01368 217 18 H 1S 0.00859 218 2S -0.01649 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98434 2 2S -0.01655 0.16758 3 3S -0.00057 0.00854 0.06674 4 4PX -0.00194 -0.01338 -0.01479 1.01277 5 4PY 0.00008 0.00309 0.00209 -0.00025 1.00692 6 4PZ 0.00005 0.00136 0.00064 -0.00032 0.00016 7 5PX -0.00448 0.02097 0.01340 -0.01674 0.00032 8 5PY 0.00138 -0.00379 -0.00206 -0.00006 -0.01970 9 5PZ 0.00075 -0.00114 -0.00061 0.00072 -0.00041 10 6PX -0.00159 -0.00678 0.01753 -0.00126 0.00201 11 6PY -0.00037 0.00621 -0.00248 0.00022 0.00419 12 6PZ -0.00043 0.00450 -0.00054 -0.00084 -0.00022 13 7D 0 0.00024 0.05060 0.13742 0.00790 -0.00028 14 7D+1 0.00005 0.00232 0.01164 -0.00013 0.00019 15 7D-1 -0.00004 -0.00047 -0.00507 0.00018 -0.00033 16 7D+2 -0.00043 -0.03446 -0.01668 -0.01839 0.00023 17 7D-2 0.00031 -0.00053 0.00577 -0.00086 0.00343 18 8D 0 0.00415 0.01116 0.03636 0.00409 -0.00012 19 8D+1 0.00042 -0.00001 0.00318 0.00004 0.00004 20 8D-1 -0.00007 -0.00001 -0.00139 0.00003 -0.00005 21 8D+2 -0.00285 -0.00814 -0.00459 -0.00648 0.00020 22 8D-2 0.00023 -0.00057 0.00156 -0.00043 -0.00097 23 2 Ag 1S 0.00222 0.00080 -0.00051 0.00022 0.00006 24 2S 0.00119 0.06791 -0.00710 -0.02120 0.00163 25 3S 0.00083 -0.03505 -0.03137 0.01055 -0.00111 26 4PX -0.00042 0.02467 -0.01777 -0.00456 0.00034 27 4PY 0.00002 -0.00008 -0.00068 0.00002 0.00323 28 4PZ 0.00004 -0.00081 0.00108 0.00025 0.00016 29 5PX -0.00881 -0.03408 0.01106 0.00709 -0.00024 30 5PY -0.00008 0.00117 0.00167 -0.00015 -0.00664 31 5PZ 0.00005 0.00045 -0.00111 -0.00038 -0.00041 32 6PX -0.00788 -0.03172 0.02014 -0.00018 0.00036 33 6PY 0.00121 -0.00364 -0.00178 -0.00050 -0.00533 34 6PZ 0.00018 -0.00352 -0.00230 0.00141 0.00001 35 7D 0 0.00039 -0.01299 -0.02552 0.00935 -0.00021 36 7D+1 -0.00018 -0.00517 -0.00509 0.00284 0.00005 37 7D-1 0.00002 -0.00034 0.00158 0.00004 -0.00046 38 7D+2 -0.00011 0.05726 0.03876 -0.02377 -0.00084 39 7D-2 -0.00028 -0.00487 -0.00166 0.00126 0.00407 40 8D 0 -0.00144 -0.00414 -0.00605 0.00254 0.00001 41 8D+1 -0.00061 -0.00095 -0.00128 0.00058 0.00001 42 8D-1 0.00001 -0.00004 0.00049 0.00000 -0.00008 43 8D+2 0.00337 0.01505 0.01060 -0.00513 -0.00029 44 8D-2 -0.00020 -0.00143 -0.00050 0.00026 -0.00020 45 3 Ag 1S 0.00092 0.00154 -0.00057 -0.00019 0.00101 46 2S 0.00116 0.10442 -0.01127 -0.02065 0.03409 47 3S -0.00063 0.02934 -0.02287 -0.00272 0.01322 48 4PX 0.00014 0.00561 -0.00315 0.00037 0.00087 49 4PY -0.00018 -0.01347 0.00258 0.00177 0.00045 50 4PZ 0.00001 -0.00013 0.00001 0.00000 0.00018 51 5PX -0.00383 -0.01730 0.00588 0.00035 -0.00299 52 5PY 0.00324 0.01528 -0.00708 -0.00055 -0.00555 53 5PZ -0.00004 -0.00041 -0.00144 0.00012 -0.00059 54 6PX 0.00278 0.00003 0.00123 -0.00069 -0.00716 55 6PY -0.00200 -0.00323 -0.00543 0.00178 -0.00051 56 6PZ 0.00049 -0.00203 -0.00011 0.00059 -0.00051 57 7D 0 0.00047 -0.01327 -0.05436 0.00502 -0.01051 58 7D+1 0.00008 -0.00195 -0.01394 0.00040 -0.00079 59 7D-1 0.00007 0.00262 0.00439 -0.00076 0.00137 60 7D+2 0.00081 -0.01003 -0.02689 0.01029 -0.00693 61 7D-2 0.00048 -0.02567 -0.08251 0.00359 -0.01902 62 8D 0 -0.00098 -0.00400 -0.01463 0.00107 -0.00240 63 8D+1 -0.00012 -0.00040 -0.00431 0.00008 -0.00005 64 8D-1 0.00013 0.00063 0.00121 -0.00017 0.00024 65 8D+2 -0.00107 -0.00173 -0.00747 0.00191 -0.00127 66 8D-2 -0.00168 -0.00688 -0.02293 0.00088 -0.00327 67 4 Ag 1S 0.00142 -0.00048 0.00354 0.00065 -0.00086 68 2S -0.00048 -0.02066 0.00439 0.00161 -0.00909 69 3S 0.00119 -0.00500 0.00443 0.00088 -0.01485 70 4PX -0.00015 0.00970 -0.00598 -0.00228 0.00369 71 4PY 0.00034 0.00316 0.00125 -0.00009 -0.00012 72 4PZ -0.00003 -0.00027 -0.00009 -0.00005 0.00027 73 5PX -0.00195 -0.02048 0.00221 0.00427 -0.00661 74 5PY 0.00055 -0.00514 -0.00098 0.00070 0.00116 75 5PZ -0.00029 0.00043 -0.00058 -0.00016 -0.00065 76 6PX 0.00111 -0.00002 -0.00218 0.00053 -0.00418 77 6PY 0.00143 0.00598 0.00178 -0.00130 -0.00105 78 6PZ -0.00043 0.00299 -0.00062 -0.00073 0.00060 79 7D 0 -0.00020 0.00453 0.01502 -0.00088 0.00159 80 7D+1 -0.00016 -0.00413 0.03617 0.00065 -0.00126 81 7D-1 -0.00058 -0.00203 0.01154 -0.00007 -0.00056 82 7D+2 -0.00023 -0.01111 -0.00597 0.00057 -0.00297 83 7D-2 0.00034 0.00714 0.00238 -0.00056 -0.00129 84 8D 0 -0.00037 0.00203 0.00421 -0.00044 0.00061 85 8D+1 0.00020 -0.00166 0.01050 0.00041 -0.00049 86 8D-1 -0.00026 -0.00015 0.00339 -0.00015 0.00001 87 8D+2 0.00004 -0.00359 -0.00166 0.00021 -0.00097 88 8D-2 -0.00030 0.00323 0.00102 -0.00042 0.00013 89 5 Ag 1S 0.00073 -0.00228 0.01038 0.00080 0.00006 90 2S -0.00171 -0.06162 0.01572 0.00972 0.00156 91 3S 0.00292 0.00511 -0.00111 0.00129 0.00025 92 4PX 0.00020 0.00359 0.00029 -0.00172 -0.00009 93 4PY 0.00001 -0.00045 -0.00052 0.00008 -0.00330 94 4PZ 0.00008 0.00118 -0.00046 -0.00012 0.00010 95 5PX -0.00056 -0.00770 -0.00331 0.00354 0.00046 96 5PY 0.00010 0.00092 0.00098 -0.00002 0.00824 97 5PZ 0.00002 -0.00057 0.00133 0.00008 -0.00032 98 6PX -0.00131 -0.01188 0.00172 0.00171 0.00018 99 6PY -0.00010 -0.00035 0.00231 -0.00021 -0.00394 100 6PZ 0.00012 -0.00242 0.00178 0.00027 0.00000 101 7D 0 -0.00028 0.00602 0.02270 -0.00215 0.00000 102 7D+1 -0.00005 0.00090 0.00255 -0.00040 -0.00012 103 7D-1 0.00003 -0.00032 -0.00089 0.00005 -0.00167 104 7D+2 -0.00077 -0.02222 0.00126 0.00503 -0.00008 105 7D-2 0.00011 0.00081 -0.00060 -0.00016 -0.00004 106 8D 0 0.00029 0.00380 0.00608 -0.00071 -0.00002 107 8D+1 0.00005 0.00093 0.00044 -0.00019 -0.00003 108 8D-1 0.00002 -0.00019 -0.00032 0.00005 -0.00026 109 8D+2 -0.00087 -0.00744 0.00086 0.00126 -0.00009 110 8D-2 0.00003 0.00045 -0.00015 -0.00010 -0.00040 111 6 Ag 1S 0.00148 -0.00031 0.00296 0.00067 0.00073 112 2S -0.00031 -0.01481 0.01120 0.00081 0.00621 113 3S 0.00152 0.00043 0.00581 0.00046 0.01367 114 4PX -0.00013 0.00948 -0.00550 -0.00227 -0.00406 115 4PY -0.00037 -0.00409 -0.00027 0.00024 0.00074 116 4PZ -0.00003 -0.00040 0.00014 -0.00001 0.00002 117 5PX -0.00223 -0.01811 0.00164 0.00357 0.00704 118 5PY -0.00045 0.00761 0.00122 -0.00093 -0.00078 119 5PZ -0.00020 0.00093 -0.00051 -0.00025 0.00000 120 6PX 0.00100 0.00162 -0.00527 0.00084 0.00377 121 6PY -0.00145 -0.00728 0.00076 0.00085 -0.00158 122 6PZ -0.00048 0.00267 -0.00025 -0.00067 -0.00085 123 7D 0 -0.00019 0.00415 0.01349 -0.00083 -0.00144 124 7D+1 -0.00008 -0.00306 0.02368 0.00047 0.00099 125 7D-1 0.00042 0.00184 -0.01207 0.00007 -0.00094 126 7D+2 -0.00031 -0.01086 -0.00623 0.00039 0.00310 127 7D-2 -0.00026 -0.00526 0.00390 0.00042 -0.00214 128 8D 0 -0.00037 0.00211 0.00358 -0.00046 -0.00059 129 8D+1 0.00019 -0.00142 0.00686 0.00037 0.00041 130 8D-1 0.00017 0.00020 -0.00345 0.00011 -0.00014 131 8D+2 0.00009 -0.00390 -0.00179 0.00031 0.00116 132 8D-2 0.00040 -0.00287 0.00071 0.00045 -0.00010 133 7 Ag 1S 0.00043 0.00113 -0.00540 -0.00017 -0.00125 134 2S 0.00071 0.09004 -0.00524 -0.01843 -0.03395 135 3S -0.00234 0.02378 -0.01732 -0.00075 -0.01598 136 4PX 0.00016 0.00496 -0.00250 0.00028 -0.00074 137 4PY 0.00026 0.01193 -0.00063 -0.00189 0.00093 138 4PZ 0.00000 -0.00006 0.00007 0.00000 0.00005 139 5PX -0.00329 -0.01474 0.00529 -0.00053 0.00252 140 5PY -0.00213 -0.01350 0.00483 0.00029 -0.00644 141 5PZ -0.00011 -0.00002 -0.00110 0.00002 -0.00009 142 6PX 0.00201 0.00671 -0.00179 -0.00022 0.00626 143 6PY 0.00205 0.00292 0.00277 -0.00139 -0.00074 144 6PZ 0.00055 -0.00165 -0.00032 0.00034 0.00023 145 7D 0 0.00036 -0.01048 -0.04797 0.00440 0.00892 146 7D+1 0.00000 -0.00168 -0.00693 0.00039 0.00062 147 7D-1 -0.00015 -0.00182 -0.00159 0.00038 0.00055 148 7D+2 0.00068 -0.00545 -0.00484 0.00834 0.00458 149 7D-2 -0.00017 0.02257 0.07448 -0.00468 -0.01629 150 8D 0 -0.00086 -0.00315 -0.01294 0.00070 0.00193 151 8D+1 -0.00010 -0.00029 -0.00220 0.00006 0.00002 152 8D-1 -0.00007 -0.00048 -0.00041 0.00009 0.00005 153 8D+2 -0.00089 0.00012 -0.00145 0.00119 0.00057 154 8D-2 0.00158 0.00585 0.02083 -0.00060 -0.00234 155 8 N 1S 0.00187 -0.01053 -0.00596 -0.01134 0.00008 156 2S -0.00616 0.02164 0.01073 0.02635 -0.00011 157 3S -0.00102 0.02152 0.00174 0.02980 -0.00092 158 4PX -0.00371 0.08015 -0.04548 0.05240 0.00036 159 4PY 0.00030 0.00043 0.00009 0.00027 -0.01069 160 4PZ 0.00001 -0.00068 0.00194 -0.00042 0.00009 161 5PX 0.00232 0.02303 -0.01075 0.03363 -0.00024 162 5PY -0.00008 -0.00019 0.00060 0.00045 -0.00471 163 5PZ 0.00015 -0.00148 -0.00099 0.00035 -0.00015 164 9 C 1S -0.00045 0.00400 -0.00403 0.00198 0.00012 165 2S 0.00078 -0.01138 0.00764 -0.00452 -0.00021 166 3S -0.00087 -0.01614 0.00707 -0.00297 -0.00126 167 4PX -0.00180 -0.01713 -0.00081 -0.00373 0.00046 168 4PY 0.00032 0.00022 0.00311 -0.00037 0.00205 169 4PZ 0.00037 0.00956 -0.02637 0.00803 -0.00037 170 5PX 0.00069 0.00915 -0.00461 -0.00486 0.00030 171 5PY 0.00001 -0.00100 0.00142 -0.00088 0.00213 172 5PZ 0.00041 -0.00344 -0.00066 -0.00228 -0.00086 173 10 C 1S -0.00044 -0.00299 0.00532 -0.00139 -0.00019 174 2S -0.00017 0.00619 -0.00724 0.00434 0.00067 175 3S 0.00224 0.02102 -0.00996 0.00430 0.00089 176 4PX 0.00069 0.01809 0.00662 0.00760 0.00083 177 4PY 0.00012 -0.00212 0.00244 -0.00180 0.00193 178 4PZ -0.00045 -0.00189 -0.01363 0.00023 -0.00001 179 5PX 0.00047 0.00835 -0.00331 0.00617 0.00031 180 5PY -0.00014 -0.00209 0.00205 -0.00007 0.00175 181 5PZ -0.00141 0.00154 -0.00469 0.00087 0.00064 182 11 C 1S 0.00004 0.00008 -0.00208 -0.00044 0.00004 183 2S -0.00031 -0.00037 0.00175 0.00162 -0.00007 184 3S -0.00257 -0.00191 -0.00300 0.00613 0.00027 185 4PX 0.00006 0.00051 -0.00094 0.00153 0.00011 186 4PY 0.00015 -0.00076 -0.00035 0.00007 -0.00220 187 4PZ 0.00024 0.00037 -0.00007 -0.00034 0.00032 188 5PX 0.00012 -0.00265 0.00018 -0.00599 -0.00033 189 5PY 0.00002 0.00024 -0.00086 0.00025 -0.00368 190 5PZ -0.00046 -0.00089 -0.00132 0.00011 0.00023 191 12 C 1S -0.00036 -0.00294 0.00533 -0.00145 0.00002 192 2S -0.00041 0.00616 -0.00722 0.00470 0.00005 193 3S 0.00172 0.02205 -0.01202 0.00468 -0.00024 194 4PX 0.00110 0.01841 -0.00085 0.00762 0.00018 195 4PY 0.00016 0.00065 -0.00182 0.00008 0.00376 196 4PZ 0.00038 0.00173 0.00690 0.00002 -0.00035 197 5PX 0.00151 0.01001 -0.00213 0.00503 0.00035 198 5PY 0.00009 0.00017 -0.00069 0.00002 0.00327 199 5PZ 0.00196 0.00047 0.00305 -0.00392 0.00000 200 13 C 1S -0.00045 0.00433 -0.00424 0.00206 0.00003 201 2S 0.00108 -0.01160 0.00563 -0.00491 -0.00003 202 3S -0.00138 -0.02093 0.00242 -0.00185 -0.00079 203 4PX -0.00202 -0.01745 0.00384 -0.00330 0.00005 204 4PY 0.00020 -0.00023 -0.00005 -0.00140 0.00060 205 4PZ -0.00044 -0.00940 0.02010 -0.00808 0.00044 206 5PX 0.00122 0.01202 -0.00557 -0.00440 -0.00031 207 5PY -0.00001 0.00003 -0.00044 -0.00007 0.00090 208 5PZ -0.00040 0.00059 -0.00019 0.00541 -0.00005 209 14 H 1S -0.00014 0.00239 0.00208 0.00086 0.00016 210 2S 0.00077 0.00463 0.00212 -0.00282 0.00003 211 15 H 1S 0.00050 -0.00750 -0.00503 -0.00398 0.00014 212 2S 0.00018 -0.00659 -0.00193 -0.00383 0.00087 213 16 H 1S -0.00022 -0.00398 -0.00888 -0.00186 -0.00005 214 2S 0.00070 -0.00651 -0.00386 -0.00373 -0.00044 215 17 H 1S -0.00041 -0.00366 -0.00414 -0.00175 0.00010 216 2S 0.00138 -0.00407 0.00044 -0.00535 0.00046 217 18 H 1S 0.00054 -0.00816 -0.00206 -0.00434 -0.00010 218 2S 0.00019 -0.00898 0.00163 -0.00333 0.00016 6 7 8 9 10 6 4PZ 0.99833 7 5PX 0.00074 0.01673 8 5PY -0.00039 -0.00089 0.04357 9 5PZ 0.00428 -0.00054 0.00087 0.00315 10 6PX 0.00011 0.00068 -0.00346 -0.00045 0.01275 11 6PY 0.00037 -0.00023 -0.00227 -0.00043 0.00281 12 6PZ -0.00172 0.00097 0.00083 0.00067 0.00017 13 7D 0 -0.00016 0.00482 -0.00355 -0.00060 0.04789 14 7D+1 0.00072 0.00490 -0.00082 -0.00297 0.00221 15 7D-1 -0.00006 -0.00075 0.00348 0.00172 -0.00088 16 7D+2 0.00044 0.01232 -0.00362 0.00007 0.01182 17 7D-2 0.00006 0.00173 -0.04168 -0.00052 0.00159 18 8D 0 -0.00021 -0.00005 -0.00085 -0.00014 0.01301 19 8D+1 0.00033 0.00129 -0.00025 -0.00092 0.00078 20 8D-1 -0.00006 -0.00020 0.00097 0.00043 -0.00018 21 8D+2 0.00017 0.00488 -0.00123 -0.00001 0.00330 22 8D-2 0.00001 0.00049 -0.01125 -0.00015 0.00050 23 2 Ag 1S -0.00001 0.00301 0.00000 0.00001 0.00003 24 2S 0.00065 0.01990 -0.00231 -0.00054 -0.00024 25 3S -0.00096 -0.01007 0.00064 0.00089 -0.01330 26 4PX 0.00016 -0.00030 -0.00036 0.00037 -0.00386 27 4PY 0.00002 0.00017 -0.00632 -0.00009 -0.00036 28 4PZ -0.00028 -0.00031 -0.00038 -0.00027 0.00027 29 5PX -0.00041 -0.00958 -0.00056 0.00043 0.00495 30 5PY -0.00003 0.00018 0.00981 0.00008 -0.00003 31 5PZ -0.00039 0.00042 0.00095 0.00056 -0.00038 32 6PX -0.00062 -0.00307 -0.00033 0.00105 0.01106 33 6PY 0.00002 -0.00021 0.00117 0.00012 -0.00240 34 6PZ -0.00016 -0.00131 -0.00046 0.00001 -0.00107 35 7D 0 -0.00176 -0.01415 0.00028 0.00313 -0.00822 36 7D+1 0.01059 -0.00297 -0.00022 -0.02343 0.00020 37 7D-1 -0.00017 -0.00016 -0.00107 0.00062 0.00103 38 7D+2 0.00214 0.03464 0.00366 -0.00432 -0.00150 39 7D-2 -0.00029 -0.00226 0.00835 0.00073 -0.00046 40 8D 0 -0.00038 -0.00472 -0.00002 0.00089 -0.00180 41 8D+1 0.00233 -0.00090 -0.00006 -0.00655 0.00005 42 8D-1 -0.00002 -0.00002 -0.00055 0.00016 0.00030 43 8D+2 0.00042 0.01016 0.00126 -0.00121 -0.00053 44 8D-2 -0.00008 -0.00066 0.00356 0.00023 -0.00023 45 3 Ag 1S 0.00004 0.00235 -0.00834 -0.00005 -0.00012 46 2S 0.00144 0.02080 -0.07022 -0.00186 -0.00092 47 3S 0.00015 0.00125 -0.03211 -0.00004 -0.00283 48 4PX 0.00007 -0.00046 -0.00228 -0.00007 -0.00139 49 4PY -0.00007 -0.00176 -0.00269 0.00001 0.00112 50 4PZ -0.00033 -0.00001 -0.00046 -0.00003 0.00006 51 5PX -0.00032 -0.00162 0.01319 0.00057 0.00151 52 5PY -0.00008 0.00142 0.00725 0.00021 -0.00274 53 5PZ -0.00003 -0.00030 0.00143 0.00000 -0.00043 54 6PX -0.00033 0.00130 0.00810 0.00055 -0.00681 55 6PY -0.00007 -0.00271 0.00461 0.00021 0.00135 56 6PZ 0.00050 -0.00064 0.00109 -0.00057 -0.00054 57 7D 0 -0.00098 -0.01191 0.02853 0.00217 -0.00335 58 7D+1 0.00494 -0.00030 0.00280 -0.01321 0.00440 59 7D-1 -0.00931 0.00253 -0.00184 0.02286 -0.00057 60 7D+2 -0.00054 -0.02533 0.01558 0.00178 0.00698 61 7D-2 -0.00065 -0.01952 0.04524 0.00242 -0.00923 62 8D 0 -0.00021 -0.00344 0.00866 0.00060 -0.00074 63 8D+1 0.00109 -0.00013 0.00076 -0.00369 0.00121 64 8D-1 -0.00222 0.00070 -0.00043 0.00649 -0.00019 65 8D+2 -0.00012 -0.00700 0.00474 0.00051 0.00189 66 8D-2 -0.00013 -0.00559 0.01217 0.00068 -0.00249 67 4 Ag 1S -0.00003 0.00253 0.00047 -0.00027 0.00093 68 2S -0.00049 -0.00586 0.02530 0.00098 0.00186 69 3S -0.00008 -0.00281 0.02960 0.00031 0.00060 70 4PX 0.00020 0.00070 -0.00666 -0.00017 -0.00131 71 4PY -0.00001 0.00136 0.00036 -0.00003 -0.00116 72 4PZ -0.00009 -0.00031 -0.00066 0.00032 0.00018 73 5PX -0.00055 -0.00422 0.01660 0.00078 -0.00060 74 5PY 0.00006 -0.00165 -0.00358 -0.00013 0.00215 75 5PZ 0.00025 0.00030 0.00213 -0.00052 -0.00052 76 6PX -0.00024 -0.00058 0.00612 0.00025 -0.00368 77 6PY 0.00004 0.00110 -0.00185 -0.00006 -0.00151 78 6PZ 0.00004 0.00081 -0.00085 0.00012 -0.00007 79 7D 0 0.00050 -0.00369 -0.00487 0.00054 0.00663 80 7D+1 0.00060 0.00726 -0.00096 0.00097 0.00272 81 7D-1 -0.00036 -0.00568 0.00254 -0.00138 0.00107 82 7D+2 -0.00009 -0.00508 0.00349 0.00001 0.00239 83 7D-2 0.00012 -0.00112 -0.00147 0.00127 0.00060 84 8D 0 0.00009 -0.00086 -0.00152 0.00021 0.00181 85 8D+1 0.00005 0.00193 -0.00026 0.00041 0.00080 86 8D-1 -0.00008 -0.00148 0.00051 -0.00041 0.00031 87 8D+2 -0.00003 -0.00157 0.00090 0.00000 0.00082 88 8D-2 0.00006 -0.00002 -0.00108 0.00031 0.00016 89 5 Ag 1S -0.00003 0.00400 -0.00022 -0.00030 0.00248 90 2S -0.00063 -0.01309 -0.00434 0.00062 0.01342 91 3S 0.00033 0.00205 -0.00165 -0.00059 -0.00075 92 4PX 0.00005 0.00203 0.00039 -0.00001 0.00029 93 4PY -0.00011 -0.00009 0.00809 0.00026 -0.00173 94 4PZ -0.00017 0.00009 -0.00023 0.00052 -0.00034 95 5PX -0.00020 -0.00353 -0.00110 0.00014 -0.00075 96 5PY 0.00023 0.00014 -0.01887 -0.00057 0.00326 97 5PZ 0.00050 0.00005 0.00068 -0.00079 0.00012 98 6PX -0.00018 -0.00206 -0.00034 0.00017 0.00197 99 6PY -0.00026 0.00055 0.00463 0.00022 -0.00125 100 6PZ -0.00009 0.00000 0.00024 0.00015 0.00072 101 7D 0 -0.00012 -0.00231 -0.00013 0.00040 0.00741 102 7D+1 0.00125 -0.00132 0.00028 -0.00165 0.00184 103 7D-1 -0.00009 -0.00029 0.00221 0.00018 0.00180 104 7D+2 -0.00014 0.00258 0.00017 -0.00045 -0.00612 105 7D-2 0.00003 0.00111 -0.00139 -0.00008 -0.00031 106 8D 0 -0.00001 -0.00017 0.00004 0.00008 0.00179 107 8D+1 0.00009 -0.00024 0.00009 -0.00028 0.00045 108 8D-1 -0.00002 -0.00011 0.00045 0.00005 0.00054 109 8D+2 -0.00001 0.00036 0.00011 -0.00013 -0.00152 110 8D-2 0.00001 0.00038 0.00004 -0.00002 -0.00010 111 6 Ag 1S 0.00001 0.00251 0.00003 -0.00037 0.00122 112 2S 0.00031 -0.00522 -0.01915 -0.00084 0.01557 113 3S 0.00059 -0.00184 -0.02452 -0.00128 0.01059 114 4PX 0.00004 0.00068 0.00783 0.00020 -0.00263 115 4PY 0.00001 -0.00149 -0.00159 0.00002 0.00158 116 4PZ -0.00010 -0.00027 0.00002 0.00036 0.00026 117 5PX -0.00015 -0.00316 -0.01884 -0.00007 0.00248 118 5PY 0.00002 0.00227 0.00072 -0.00007 -0.00170 119 5PZ 0.00029 0.00045 -0.00062 -0.00064 -0.00038 120 6PX 0.00024 -0.00118 -0.00613 -0.00025 -0.00091 121 6PY -0.00023 -0.00063 -0.00119 0.00015 0.00128 122 6PZ -0.00007 0.00078 0.00125 0.00021 -0.00043 123 7D 0 0.00037 -0.00423 0.00488 0.00071 0.00226 124 7D+1 0.00069 0.00604 -0.00022 0.00111 0.00595 125 7D-1 0.00033 0.00471 0.00354 0.00154 -0.00445 126 7D+2 0.00005 -0.00421 -0.00488 -0.00028 0.00150 127 7D-2 -0.00011 0.00322 -0.00008 -0.00113 -0.00036 128 8D 0 0.00006 -0.00094 0.00148 0.00026 0.00033 129 8D+1 0.00006 0.00155 -0.00010 0.00046 0.00176 130 8D-1 0.00008 0.00122 0.00090 0.00043 -0.00119 131 8D+2 -0.00001 -0.00144 -0.00156 -0.00007 0.00050 132 8D-2 -0.00005 0.00054 -0.00059 -0.00029 0.00000 133 7 Ag 1S -0.00001 0.00260 0.00732 0.00017 -0.00185 134 2S 0.00021 0.01690 0.07267 0.00096 -0.00999 135 3S -0.00072 0.00007 0.03715 0.00179 -0.01144 136 4PX -0.00003 -0.00094 0.00205 0.00017 -0.00243 137 4PY 0.00009 0.00154 -0.00362 -0.00005 -0.00105 138 4PZ -0.00023 0.00004 -0.00005 -0.00018 0.00005 139 5PX 0.00003 -0.00099 -0.01273 -0.00019 0.00553 140 5PY -0.00005 -0.00155 0.00976 0.00009 0.00103 141 5PZ -0.00010 -0.00018 0.00000 0.00010 -0.00031 142 6PX 0.00031 0.00123 -0.00689 -0.00027 -0.00235 143 6PY 0.00021 0.00185 0.00506 -0.00018 -0.00083 144 6PZ 0.00061 -0.00047 -0.00052 -0.00062 -0.00033 145 7D 0 -0.00041 -0.01042 -0.02597 0.00086 -0.00494 146 7D+1 0.00451 0.00000 -0.00226 -0.01361 0.00174 147 7D-1 0.00747 -0.00157 -0.00012 -0.01941 -0.00283 148 7D+2 -0.00025 -0.02024 -0.01144 0.00061 0.01493 149 7D-2 0.00023 0.02318 0.04201 -0.00152 0.00714 150 8D 0 -0.00006 -0.00294 -0.00797 0.00021 -0.00111 151 8D+1 0.00100 -0.00002 -0.00055 -0.00383 0.00042 152 8D-1 0.00181 -0.00044 0.00010 -0.00553 -0.00080 153 8D+2 -0.00004 -0.00537 -0.00328 0.00016 0.00410 154 8D-2 0.00004 0.00649 0.01122 -0.00046 0.00200 155 8 N 1S 0.00011 0.00962 0.00028 0.00014 -0.00630 156 2S -0.00023 -0.01850 -0.00073 -0.00034 0.01191 157 3S -0.00068 -0.02566 -0.00039 0.00027 0.00602 158 4PX -0.00044 -0.04502 0.00000 0.00097 -0.01920 159 4PY -0.00007 -0.00147 0.01258 0.00009 -0.00175 160 4PZ -0.00320 -0.00025 -0.00044 0.00896 -0.00466 161 5PX -0.00024 -0.02464 0.00118 0.00030 -0.00273 162 5PY -0.00004 -0.00071 0.00856 0.00004 -0.00043 163 5PZ 0.00266 -0.00019 0.00048 -0.00088 0.00024 164 9 C 1S 0.00051 -0.00050 -0.00105 -0.00068 -0.00545 165 2S -0.00105 0.00210 0.00248 0.00094 0.00655 166 3S -0.00355 0.00122 0.00464 0.00245 0.00111 167 4PX -0.00312 -0.00401 -0.00210 0.00789 -0.00999 168 4PY 0.00012 0.00029 -0.01346 -0.00105 0.00483 169 4PZ 0.00042 -0.01219 0.00218 -0.00152 -0.01422 170 5PX 0.00015 0.00100 -0.00290 0.00113 -0.00307 171 5PY 0.00002 0.00062 -0.00828 -0.00011 0.00108 172 5PZ 0.00115 -0.00010 -0.00133 -0.00098 -0.00048 173 10 C 1S -0.00026 -0.00226 0.00016 0.00129 -0.00241 174 2S 0.00045 0.00093 -0.00112 -0.00220 0.00277 175 3S 0.00154 -0.00233 -0.00339 -0.00247 -0.00111 176 4PX 0.00157 -0.00274 -0.00102 -0.00524 0.01295 177 4PY -0.00015 0.00128 -0.00555 0.00025 0.00059 178 4PZ -0.00034 0.00168 0.00073 -0.00022 -0.02097 179 5PX 0.00039 -0.00463 -0.00180 -0.00043 0.00233 180 5PY -0.00013 0.00084 -0.00396 -0.00035 0.00213 181 5PZ 0.00019 -0.00070 0.00249 0.00104 -0.00351 182 11 C 1S 0.00001 -0.00119 -0.00015 0.00006 -0.00807 183 2S -0.00004 -0.00045 0.00008 -0.00002 0.01074 184 3S 0.00015 -0.00464 0.00140 -0.00005 0.00570 185 4PX -0.00005 -0.00139 -0.00049 0.00009 0.01469 186 4PY -0.00014 -0.00053 0.00705 0.00053 -0.00256 187 4PZ -0.00040 -0.00076 -0.00155 0.00201 -0.00156 188 5PX 0.00008 0.00340 0.00111 0.00028 -0.00074 189 5PY -0.00008 -0.00047 0.00983 0.00055 -0.00205 190 5PZ -0.00015 -0.00005 -0.00121 0.00115 -0.00066 191 12 C 1S 0.00029 -0.00255 -0.00070 -0.00141 -0.00299 192 2S -0.00048 0.00183 0.00103 0.00234 0.00328 193 3S -0.00179 -0.00150 -0.00025 0.00224 -0.00131 194 4PX -0.00151 -0.00301 0.00084 0.00570 0.00555 195 4PY 0.00011 -0.00104 -0.00883 0.00002 -0.00216 196 4PZ -0.00040 -0.00005 0.00118 0.00009 0.01891 197 5PX -0.00051 -0.00390 -0.00069 0.00019 0.00180 198 5PY 0.00002 -0.00036 -0.00700 0.00001 -0.00080 199 5PZ -0.00014 0.00092 0.00035 0.00101 0.00172 200 13 C 1S -0.00057 -0.00042 -0.00042 0.00080 -0.00670 201 2S 0.00115 0.00208 0.00073 -0.00091 0.00755 202 3S 0.00381 0.00025 0.00269 -0.00223 0.00266 203 4PX 0.00308 -0.00555 -0.00149 -0.00844 -0.00421 204 4PY 0.00024 0.00026 -0.00917 -0.00029 -0.00202 205 4PZ 0.00059 0.01449 -0.00005 -0.00264 0.01872 206 5PX -0.00015 0.00103 0.00011 -0.00101 -0.00161 207 5PY 0.00020 0.00001 -0.00456 -0.00009 -0.00103 208 5PZ 0.00144 0.00017 -0.00007 -0.00125 0.00177 209 14 H 1S 0.00004 0.00027 -0.00014 -0.00009 -0.00126 210 2S 0.00008 0.00234 0.00006 0.00009 -0.00213 211 15 H 1S -0.00081 -0.00157 -0.00011 0.00139 -0.00354 212 2S -0.00091 0.00150 0.00106 0.00045 -0.00092 213 16 H 1S -0.00031 0.00309 0.00027 0.00045 -0.01011 214 2S -0.00070 0.00395 -0.00152 0.00038 -0.00661 215 17 H 1S 0.00033 0.00292 -0.00035 -0.00065 -0.00678 216 2S 0.00054 0.00366 -0.00101 -0.00060 -0.00370 217 18 H 1S 0.00087 -0.00270 -0.00011 -0.00127 -0.00421 218 2S 0.00123 0.00124 -0.00131 -0.00077 -0.00172 11 12 13 14 15 11 6PY 0.02329 12 6PZ 0.00051 0.00272 13 7D 0 -0.00364 0.00039 0.75040 14 7D+1 -0.00392 0.00007 -0.00013 0.75410 15 7D-1 0.02363 0.00378 -0.00005 0.00027 0.75428 16 7D+2 -0.00786 0.00431 0.00423 0.00148 0.00019 17 7D-2 -0.04545 -0.00218 -0.00042 0.00014 0.00028 18 8D 0 -0.00108 0.00009 0.20647 -0.00027 0.00027 19 8D+1 -0.00092 0.00022 -0.00042 0.20724 -0.00038 20 8D-1 0.00725 0.00107 0.00015 -0.00027 0.21020 21 8D+2 -0.00208 0.00128 -0.00074 0.00032 -0.00008 22 8D-2 -0.01259 -0.00065 -0.00015 -0.00011 0.00019 23 2 Ag 1S -0.00001 -0.00067 0.00031 -0.00025 0.00004 24 2S 0.00435 0.00740 -0.01836 -0.00465 -0.00031 25 3S -0.00199 -0.00192 -0.04060 -0.00022 0.00053 26 4PX 0.00031 0.00113 -0.01236 -0.00305 -0.00007 27 4PY -0.00389 -0.00015 0.00009 0.00008 0.00059 28 4PZ 0.00012 -0.00003 0.00185 -0.01060 0.00015 29 5PX -0.00004 -0.00102 0.02293 0.01009 -0.00010 30 5PY 0.00124 0.00014 -0.00039 -0.00075 0.00269 31 5PZ -0.00022 0.00008 -0.00367 0.02440 0.00002 32 6PX -0.00018 -0.00147 -0.02514 0.01114 -0.00183 33 6PY -0.00795 0.00026 0.00061 -0.00009 0.02630 34 6PZ -0.00015 -0.00154 -0.00192 -0.00093 -0.00197 35 7D 0 0.00081 0.00006 -0.01309 -0.00564 0.00009 36 7D+1 0.00028 0.00373 -0.00552 0.03311 -0.00072 37 7D-1 0.00655 -0.00033 0.00013 -0.00075 -0.00968 38 7D+2 -0.00518 0.00101 0.00472 0.00551 -0.00016 39 7D-2 0.01604 0.00092 0.00025 -0.00054 -0.00237 40 8D 0 0.00023 -0.00017 -0.00051 -0.00052 0.00003 41 8D+1 0.00014 0.00094 -0.00044 0.00319 -0.00025 42 8D-1 0.00193 -0.00008 -0.00001 -0.00006 -0.00245 43 8D+2 -0.00159 0.00033 -0.00102 0.00063 0.00003 44 8D-2 0.00431 0.00029 0.00026 -0.00010 -0.00028 45 3 Ag 1S 0.00241 -0.00056 0.00054 0.00006 -0.00010 46 2S 0.01531 0.00323 -0.01674 0.00179 0.00012 47 3S 0.01625 0.00015 -0.05830 0.00607 0.01342 48 4PX -0.00097 -0.00029 -0.00379 0.00019 0.00076 49 4PY -0.00304 -0.00050 0.00918 0.00077 -0.00123 50 4PZ 0.00027 0.00053 0.00083 -0.00450 0.00918 51 5PX -0.00630 0.00028 0.01479 0.00158 -0.00195 52 5PY 0.00431 0.00094 -0.02179 -0.00083 0.00452 53 5PZ -0.00005 -0.00043 -0.00211 0.00851 -0.02367 54 6PX -0.01609 -0.00038 -0.00342 0.00284 -0.01738 55 6PY 0.00666 0.00024 -0.01292 0.00058 0.01210 56 6PZ -0.00130 -0.00102 -0.00068 -0.00153 -0.00596 57 7D 0 0.01386 0.00239 -0.01306 -0.00152 0.00278 58 7D+1 0.03002 -0.00409 -0.00117 -0.00011 -0.01682 59 7D-1 -0.02014 0.00976 0.00240 -0.01681 0.02357 60 7D+2 -0.00799 0.00180 -0.00735 -0.00202 0.00088 61 7D-2 0.01202 0.00132 -0.00405 0.00023 0.00216 62 8D 0 0.00373 0.00070 -0.00064 -0.00038 0.00021 63 8D+1 0.00897 -0.00118 0.00002 0.00014 -0.00102 64 8D-1 -0.00593 0.00270 0.00025 -0.00276 0.00182 65 8D+2 -0.00269 0.00052 -0.00173 -0.00026 -0.00022 66 8D-2 0.00350 0.00030 0.00090 0.00030 0.00022 67 4 Ag 1S -0.00064 -0.00072 -0.00006 -0.00023 0.00014 68 2S -0.01790 0.00380 0.00440 -0.00006 0.00089 69 3S -0.01540 0.00280 0.01651 -0.01109 0.01089 70 4PX 0.00110 0.00019 -0.00100 0.00040 -0.00060 71 4PY -0.00080 -0.00031 -0.00033 -0.00035 -0.00032 72 4PZ 0.00010 0.00022 0.00031 -0.00062 0.00039 73 5PX -0.00406 -0.00036 0.00214 0.00190 -0.00074 74 5PY 0.00089 0.00040 0.00000 -0.00201 0.00218 75 5PZ -0.00030 -0.00012 -0.00015 -0.00081 0.00015 76 6PX -0.01189 -0.00026 0.00084 0.00177 -0.02199 77 6PY -0.00534 0.00010 0.00444 -0.00113 -0.00949 78 6PZ 0.00194 0.00075 0.00016 0.00224 0.00458 79 7D 0 0.02064 0.00256 -0.00084 0.00130 -0.00057 80 7D+1 -0.03984 0.00615 0.00053 0.00187 -0.00204 81 7D-1 -0.02262 -0.00285 0.00066 -0.00219 -0.00022 82 7D+2 0.01216 -0.00278 0.00246 0.00051 0.00110 83 7D-2 -0.00431 -0.00128 -0.00301 0.00032 0.00054 84 8D 0 0.00619 0.00073 0.00002 0.00085 -0.00049 85 8D+1 -0.01173 0.00174 0.00015 0.00109 -0.00103 86 8D-1 -0.00653 -0.00078 0.00020 -0.00115 0.00018 87 8D+2 0.00366 -0.00079 0.00069 -0.00008 0.00030 88 8D-2 -0.00118 -0.00037 -0.00099 0.00048 -0.00035 89 5 Ag 1S -0.00034 -0.00092 -0.00007 -0.00036 0.00006 90 2S 0.00012 0.00194 0.00947 -0.00096 0.00033 91 3S -0.00166 0.00003 0.00942 -0.00305 -0.00111 92 4PX -0.00029 0.00076 0.00124 0.00024 0.00000 93 4PY -0.00532 0.00016 0.00010 -0.00016 0.00055 94 4PZ 0.00015 -0.00009 -0.00002 -0.00124 -0.00001 95 5PX 0.00050 -0.00097 -0.00294 0.00113 -0.00002 96 5PY 0.00634 -0.00054 -0.00044 0.00020 -0.00081 97 5PZ -0.00047 0.00023 -0.00025 0.00213 -0.00001 98 6PX -0.00025 0.00004 -0.00163 -0.00020 -0.00064 99 6PY -0.01494 -0.00029 -0.00005 0.00137 -0.02836 100 6PZ -0.00003 -0.00019 -0.00230 -0.00164 0.00073 101 7D 0 -0.00096 -0.00022 0.00059 -0.00049 -0.00003 102 7D+1 0.00167 0.00358 -0.00041 0.00483 -0.00008 103 7D-1 0.03819 0.00079 0.00007 -0.00019 -0.00001 104 7D+2 -0.00137 -0.00109 0.00131 0.00033 0.00003 105 7D-2 0.01233 -0.00019 -0.00006 0.00003 -0.00039 106 8D 0 -0.00023 -0.00001 -0.00075 0.00010 0.00000 107 8D+1 0.00054 0.00101 -0.00025 0.00052 -0.00003 108 8D-1 0.01126 0.00023 0.00001 -0.00002 0.00005 109 8D+2 -0.00043 -0.00033 0.00168 0.00006 0.00006 110 8D-2 0.00367 -0.00004 -0.00004 0.00002 0.00006 111 6 Ag 1S -0.00055 -0.00091 -0.00013 -0.00016 -0.00009 112 2S 0.01814 0.00236 0.00356 0.00118 -0.00072 113 3S 0.01609 0.00105 0.01561 -0.01004 -0.00858 114 4PX 0.00001 0.00067 -0.00088 0.00021 0.00039 115 4PY -0.00011 0.00033 0.00044 0.00031 -0.00030 116 4PZ 0.00012 0.00028 0.00031 -0.00073 -0.00040 117 5PX 0.00336 -0.00126 0.00195 0.00247 0.00062 118 5PY -0.00062 -0.00066 -0.00027 0.00174 0.00166 119 5PZ -0.00011 -0.00024 -0.00023 -0.00103 -0.00018 120 6PX 0.01218 0.00003 0.00107 -0.00027 0.02274 121 6PY -0.00650 -0.00045 -0.00472 0.00292 -0.01210 122 6PZ -0.00218 0.00076 0.00048 0.00285 -0.00473 123 7D 0 -0.01822 0.00239 -0.00069 0.00113 0.00030 124 7D+1 0.03133 0.00684 0.00037 0.00224 0.00202 125 7D-1 -0.02416 0.00216 -0.00073 0.00224 -0.00054 126 7D+2 -0.01255 -0.00309 0.00275 0.00055 -0.00078 127 7D-2 0.00478 0.00074 0.00278 -0.00027 0.00072 128 8D 0 -0.00553 0.00068 0.00001 0.00069 0.00031 129 8D+1 0.00925 0.00195 0.00012 0.00129 0.00099 130 8D-1 -0.00700 0.00057 -0.00020 0.00116 0.00012 131 8D+2 -0.00371 -0.00087 0.00084 -0.00012 -0.00020 132 8D-2 0.00132 0.00021 0.00081 -0.00039 -0.00026 133 7 Ag 1S -0.00141 -0.00043 0.00065 -0.00003 0.00015 134 2S -0.00760 0.00592 -0.01264 0.00076 0.00064 135 3S -0.01199 0.00145 -0.04848 0.00899 -0.00957 136 4PX 0.00129 0.00014 -0.00353 0.00002 -0.00030 137 4PY -0.00143 0.00038 -0.00767 -0.00036 -0.00065 138 4PZ 0.00005 0.00050 0.00035 -0.00411 -0.00734 139 5PX 0.00475 -0.00048 0.01362 0.00202 0.00069 140 5PY 0.00092 -0.00031 0.01816 -0.00072 0.00288 141 5PZ -0.00036 -0.00027 -0.00093 0.00874 0.02013 142 6PX 0.01425 -0.00008 -0.00313 -0.00117 0.01870 143 6PY 0.00522 0.00021 0.01257 -0.00248 0.01149 144 6PZ 0.00083 -0.00095 -0.00043 -0.00245 0.00502 145 7D 0 -0.01275 0.00257 -0.01148 -0.00075 -0.00145 146 7D+1 -0.02923 -0.00673 -0.00054 0.00166 0.01547 147 7D-1 -0.01890 -0.01126 -0.00101 0.01563 0.01891 148 7D+2 0.00750 0.00165 -0.00644 -0.00126 -0.00043 149 7D-2 0.00628 -0.00222 0.00464 -0.00010 0.00101 150 8D 0 -0.00346 0.00075 -0.00068 -0.00027 -0.00008 151 8D+1 -0.00873 -0.00196 0.00006 0.00008 0.00073 152 8D-1 -0.00557 -0.00317 -0.00011 0.00229 0.00104 153 8D+2 0.00251 0.00050 -0.00186 -0.00027 0.00012 154 8D-2 0.00182 -0.00062 -0.00039 -0.00027 0.00001 155 8 N 1S -0.00259 0.00048 -0.00172 0.00011 -0.00009 156 2S 0.00441 -0.00108 0.00651 -0.00034 0.00032 157 3S 0.00343 -0.00190 0.00902 -0.00034 -0.00018 158 4PX 0.00284 0.00026 0.00319 -0.00078 0.00004 159 4PY 0.01739 -0.00226 -0.00046 0.00079 -0.00003 160 4PZ -0.00350 -0.01525 -0.00009 0.00993 0.00026 161 5PX 0.00161 -0.00083 0.01852 -0.00074 0.00152 162 5PY 0.00637 -0.00073 0.00039 -0.00097 -0.00012 163 5PZ 0.00103 0.00128 -0.00053 -0.01592 0.00323 164 9 C 1S -0.00016 -0.00031 0.00146 -0.00537 -0.00016 165 2S 0.00151 -0.00106 -0.00375 0.01319 -0.00065 166 3S -0.00170 -0.00422 -0.00542 0.04826 0.00604 167 4PX -0.00460 0.00291 -0.00100 0.01716 -0.00055 168 4PY 0.02266 -0.00046 -0.00034 0.00045 -0.00177 169 4PZ 0.00173 0.01684 -0.00528 -0.00964 -0.00056 170 5PX 0.00029 -0.00166 -0.00131 -0.02159 -0.00928 171 5PY 0.00689 -0.00078 -0.00050 0.00387 0.00793 172 5PZ 0.00242 0.00195 -0.00259 0.00180 0.00137 173 10 C 1S -0.00175 -0.00033 -0.00107 0.00222 0.00036 174 2S 0.00129 0.00036 0.00227 -0.00397 -0.00044 175 3S 0.00144 -0.00229 0.00800 -0.02552 -0.00636 176 4PX 0.01191 -0.00479 0.00438 -0.01028 -0.00111 177 4PY 0.01137 -0.00010 -0.00047 0.00283 -0.00516 178 4PZ -0.00273 0.00031 0.00171 0.00035 0.00032 179 5PX 0.00246 0.00103 -0.00010 -0.02046 -0.01012 180 5PY 0.00439 0.00030 -0.00008 0.00486 -0.00586 181 5PZ -0.00343 -0.00040 -0.00046 -0.00919 -0.00303 182 11 C 1S -0.00116 -0.00016 0.00037 -0.00001 0.00002 183 2S 0.00164 0.00030 -0.00071 0.00001 0.00030 184 3S 0.00115 0.00048 -0.00738 -0.00029 -0.00352 185 4PX 0.00570 0.00042 -0.00102 0.00000 -0.00007 186 4PY -0.00092 -0.00043 0.00000 0.00049 0.00051 187 4PZ -0.00817 0.00462 -0.00005 0.00224 0.00029 188 5PX 0.00009 -0.00002 0.00363 -0.00070 0.00392 189 5PY -0.00234 0.00017 0.00073 -0.00307 -0.00101 190 5PZ -0.00050 0.00267 0.00089 -0.01099 -0.00568 191 12 C 1S -0.00270 -0.00010 -0.00098 -0.00232 -0.00008 192 2S 0.00386 -0.00011 0.00229 0.00405 0.00030 193 3S 0.00339 0.00311 0.00733 0.02878 0.00001 194 4PX -0.00083 0.00457 0.00428 0.00979 0.00067 195 4PY -0.00263 -0.00279 -0.00027 -0.00126 0.00544 196 4PZ 0.00878 0.00147 -0.00164 0.00112 -0.00058 197 5PX 0.00077 -0.00085 -0.00231 0.02131 0.00308 198 5PY -0.00151 -0.00107 -0.00040 -0.00140 0.00738 199 5PZ -0.00164 -0.00082 0.00086 -0.00755 -0.00424 200 13 C 1S -0.00106 -0.00060 0.00132 0.00531 0.00027 201 2S 0.00061 0.00255 -0.00352 -0.01314 -0.00014 202 3S 0.00056 0.00431 -0.00380 -0.05068 -0.00196 203 4PX -0.00064 -0.00246 -0.00104 -0.01716 -0.00075 204 4PY 0.00296 -0.00223 0.00004 -0.00099 0.00128 205 4PZ 0.00398 0.01503 0.00490 -0.00885 0.00039 206 5PX 0.00175 0.00258 -0.00266 0.02358 0.00471 207 5PY -0.00125 -0.00082 0.00081 0.00081 -0.00860 208 5PZ 0.00271 0.00227 0.00150 0.00360 0.00400 209 14 H 1S -0.00135 -0.00012 0.00078 -0.00015 -0.00003 210 2S -0.00073 -0.00018 0.00590 -0.00078 0.00243 211 15 H 1S 0.00186 0.00818 -0.00437 0.00406 -0.00007 212 2S -0.00074 0.00760 -0.00013 -0.00198 0.00212 213 16 H 1S -0.00343 0.00066 -0.00009 0.00165 0.00040 214 2S -0.00067 0.00062 -0.00113 0.00555 -0.00056 215 17 H 1S -0.00201 -0.00082 0.00001 -0.00164 0.00007 216 2S -0.00306 -0.00099 -0.00145 -0.00419 -0.00103 217 18 H 1S -0.00146 -0.00662 -0.00437 -0.00407 -0.00048 218 2S -0.00027 -0.00612 -0.00121 0.00190 0.00146 16 17 18 19 20 16 7D+2 0.73325 17 7D-2 0.00022 0.74790 18 8D 0 -0.00172 -0.00001 0.05704 19 8D+1 0.00041 0.00023 -0.00017 0.05742 20 8D-1 -0.00002 0.00006 0.00012 -0.00019 0.05869 21 8D+2 0.20817 0.00000 -0.00122 0.00009 -0.00004 22 8D-2 0.00038 0.20784 -0.00002 0.00003 0.00005 23 2 Ag 1S 0.00014 0.00021 -0.00167 -0.00037 0.00001 24 2S 0.06019 0.00058 -0.00560 -0.00104 -0.00008 25 3S 0.05846 -0.00111 -0.01006 -0.00009 0.00009 26 4PX 0.02897 -0.00056 -0.00290 -0.00056 -0.00001 27 4PY -0.00069 -0.00758 0.00007 0.00001 0.00017 28 4PZ -0.00229 0.00009 0.00039 -0.00214 0.00005 29 5PX -0.06487 -0.00187 0.00802 0.00300 -0.00005 30 5PY 0.00060 -0.00280 -0.00019 -0.00022 0.00077 31 5PZ 0.00436 -0.00039 -0.00108 0.00678 0.00000 32 6PX -0.00989 -0.00161 -0.00715 0.00346 -0.00054 33 6PY 0.00261 -0.00969 0.00030 -0.00016 0.00753 34 6PZ -0.00174 0.00098 -0.00046 -0.00014 -0.00055 35 7D 0 0.00699 -0.00041 -0.00115 -0.00057 0.00001 36 7D+1 0.00459 -0.00017 -0.00031 0.00333 -0.00011 37 7D-1 -0.00020 -0.00218 0.00002 -0.00002 -0.00247 38 7D+2 -0.02046 0.00184 -0.00235 0.00058 0.00003 39 7D-2 0.00150 0.03530 0.00014 -0.00006 -0.00044 40 8D 0 -0.00247 -0.00029 0.00054 0.00010 0.00000 41 8D+1 0.00022 -0.00004 0.00021 -0.00066 -0.00004 42 8D-1 0.00002 -0.00029 -0.00001 0.00004 -0.00060 43 8D+2 -0.00136 0.00043 -0.00128 -0.00005 0.00003 44 8D-2 0.00061 0.00862 0.00010 0.00000 -0.00002 45 3 Ag 1S -0.00054 0.00211 -0.00090 -0.00002 0.00012 46 2S -0.01531 -0.00431 -0.00644 0.00038 -0.00005 47 3S -0.04926 -0.03916 -0.01598 0.00179 0.00379 48 4PX -0.01765 -0.00360 -0.00073 0.00002 0.00011 49 4PY 0.00530 0.01798 0.00187 0.00015 -0.00024 50 4PZ 0.00069 0.00076 0.00019 -0.00106 0.00208 51 5PX 0.02853 0.00498 0.00435 0.00054 -0.00055 52 5PY -0.02201 -0.04189 -0.00609 -0.00024 0.00127 53 5PZ -0.00112 -0.00192 -0.00056 0.00243 -0.00659 54 6PX -0.01564 0.00856 -0.00075 0.00058 -0.00538 55 6PY -0.00411 -0.00315 -0.00336 0.00030 0.00365 56 6PZ -0.00334 0.00020 -0.00015 -0.00060 -0.00171 57 7D 0 -0.00533 -0.00941 -0.00036 -0.00009 0.00028 58 7D+1 -0.00222 -0.00070 0.00013 -0.00009 -0.00094 59 7D-1 0.00150 0.00228 0.00020 -0.00239 0.00144 60 7D+2 0.01682 -0.02973 -0.00114 -0.00005 -0.00007 61 7D-2 -0.03697 -0.00794 0.00124 0.00032 0.00010 62 8D 0 0.00067 -0.00090 0.00074 -0.00002 -0.00007 63 8D+1 -0.00038 -0.00018 0.00013 0.00001 0.00078 64 8D-1 0.00042 0.00030 -0.00007 -0.00011 -0.00096 65 8D+2 0.00480 -0.00353 -0.00025 0.00006 -0.00015 66 8D-2 -0.00933 -0.00156 0.00088 0.00015 -0.00008 67 4 Ag 1S -0.00077 0.00090 -0.00030 -0.00016 0.00009 68 2S -0.00454 0.01021 0.00279 0.00030 0.00013 69 3S 0.00907 0.00473 0.00492 -0.00311 0.00302 70 4PX 0.00606 0.00026 -0.00028 0.00015 -0.00014 71 4PY 0.00223 0.00170 -0.00037 -0.00010 -0.00003 72 4PZ -0.00008 -0.00013 0.00010 -0.00009 0.00001 73 5PX -0.01173 -0.00217 0.00112 0.00056 -0.00026 74 5PY -0.00045 -0.00213 0.00027 -0.00054 0.00055 75 5PZ -0.00067 0.00066 -0.00003 -0.00028 0.00015 76 6PX -0.00829 0.00153 0.00043 0.00039 -0.00664 77 6PY -0.00675 0.00172 0.00117 -0.00045 -0.00291 78 6PZ 0.00110 -0.00122 0.00007 0.00066 0.00134 79 7D 0 0.00190 -0.00198 -0.00011 0.00057 -0.00026 80 7D+1 -0.00303 0.00102 -0.00036 0.00093 -0.00099 81 7D-1 -0.00128 -0.00122 0.00002 -0.00092 0.00026 82 7D+2 -0.00387 0.00058 0.00039 -0.00011 0.00044 83 7D-2 0.00829 -0.00499 -0.00050 0.00051 -0.00014 84 8D 0 0.00023 -0.00032 0.00003 0.00030 -0.00017 85 8D+1 -0.00071 -0.00018 -0.00010 0.00043 -0.00044 86 8D-1 -0.00055 -0.00024 0.00000 -0.00041 0.00014 87 8D+2 -0.00201 0.00033 0.00013 -0.00008 0.00013 88 8D-2 0.00224 -0.00176 -0.00021 0.00025 -0.00017 89 5 Ag 1S -0.00110 0.00009 0.00035 -0.00009 0.00003 90 2S -0.03605 0.00057 0.00552 0.00032 0.00003 91 3S 0.01190 0.00185 0.00262 -0.00078 -0.00034 92 4PX -0.00139 0.00008 -0.00026 0.00002 -0.00001 93 4PY -0.00022 0.00024 0.00006 -0.00005 0.00007 94 4PZ 0.00051 0.00002 -0.00007 -0.00005 0.00000 95 5PX -0.00245 -0.00083 -0.00053 0.00028 -0.00001 96 5PY -0.00003 0.00022 -0.00019 0.00007 -0.00019 97 5PZ -0.00064 -0.00001 -0.00001 0.00040 0.00000 98 6PX 0.00087 0.00019 -0.00011 0.00002 -0.00020 99 6PY 0.00127 0.00620 -0.00004 0.00034 -0.00856 100 6PZ 0.00185 0.00021 -0.00077 -0.00047 0.00022 101 7D 0 0.00088 0.00004 -0.00148 -0.00014 0.00000 102 7D+1 0.00031 0.00001 -0.00024 0.00006 -0.00003 103 7D-1 -0.00016 0.00011 0.00005 -0.00001 0.00005 104 7D+2 -0.00470 -0.00016 0.00337 0.00048 0.00000 105 7D-2 0.00025 0.00260 -0.00010 0.00000 -0.00001 106 8D 0 0.00241 -0.00012 -0.00073 0.00001 0.00000 107 8D+1 0.00081 -0.00002 -0.00013 -0.00016 -0.00001 108 8D-1 -0.00013 0.00013 0.00002 0.00000 0.00003 109 8D+2 -0.00288 0.00004 0.00133 0.00013 0.00001 110 8D-2 0.00035 -0.00030 -0.00004 0.00000 0.00005 111 6 Ag 1S -0.00066 -0.00080 -0.00034 -0.00013 -0.00007 112 2S -0.00346 -0.01099 0.00220 0.00067 -0.00013 113 3S 0.01353 -0.00393 0.00430 -0.00277 -0.00233 114 4PX 0.00568 -0.00028 -0.00022 0.00009 0.00011 115 4PY -0.00257 0.00223 0.00038 0.00009 -0.00004 116 4PZ -0.00022 0.00022 0.00009 -0.00011 -0.00002 117 5PX -0.01028 0.00100 0.00096 0.00071 0.00018 118 5PY 0.00023 -0.00337 -0.00042 0.00045 0.00042 119 5PZ -0.00051 -0.00096 -0.00007 -0.00035 -0.00017 120 6PX -0.01096 -0.00206 0.00053 -0.00009 0.00685 121 6PY 0.01022 0.00153 -0.00128 0.00087 -0.00369 122 6PZ 0.00145 -0.00002 0.00018 0.00081 -0.00141 123 7D 0 0.00189 0.00214 -0.00008 0.00045 0.00012 124 7D+1 -0.00247 -0.00092 -0.00024 0.00114 0.00096 125 7D-1 0.00125 -0.00118 0.00002 0.00090 0.00013 126 7D+2 -0.00436 -0.00095 0.00035 -0.00011 -0.00034 127 7D-2 -0.00851 -0.00525 0.00035 -0.00044 0.00001 128 8D 0 0.00013 0.00020 0.00002 0.00023 0.00010 129 8D+1 -0.00058 0.00021 -0.00006 0.00052 0.00042 130 8D-1 0.00056 -0.00022 0.00001 0.00040 0.00010 131 8D+2 -0.00212 -0.00047 0.00015 -0.00009 -0.00010 132 8D-2 -0.00238 -0.00170 0.00015 -0.00020 -0.00012 133 7 Ag 1S -0.00109 -0.00178 -0.00068 0.00000 -0.00003 134 2S -0.01416 0.00281 -0.00498 0.00011 0.00035 135 3S -0.04977 0.03127 -0.01309 0.00253 -0.00271 136 4PX -0.01498 0.00536 -0.00061 -0.00003 -0.00001 137 4PY -0.00155 0.01586 -0.00142 -0.00007 -0.00011 138 4PZ 0.00034 -0.00029 0.00008 -0.00094 -0.00167 139 5PX 0.02702 -0.01066 0.00395 0.00066 0.00018 140 5PY 0.01547 -0.03883 0.00509 -0.00023 0.00081 141 5PZ -0.00017 0.00091 -0.00024 0.00246 0.00559 142 6PX -0.02185 -0.00783 -0.00075 -0.00033 0.00572 143 6PY 0.00295 -0.00177 0.00332 -0.00075 0.00347 144 6PZ -0.00273 0.00060 -0.00011 -0.00084 0.00145 145 7D 0 -0.00358 0.00925 -0.00023 -0.00001 -0.00020 146 7D+1 -0.00130 0.00067 0.00014 0.00015 0.00043 147 7D-1 -0.00097 0.00110 -0.00014 0.00201 0.00068 148 7D+2 0.02066 0.02458 -0.00117 0.00004 0.00005 149 7D-2 0.02984 -0.01256 -0.00103 -0.00025 -0.00004 150 8D 0 0.00096 0.00086 0.00064 -0.00003 0.00003 151 8D+1 -0.00022 0.00010 0.00009 -0.00006 -0.00090 152 8D-1 -0.00042 0.00006 0.00001 -0.00003 -0.00102 153 8D+2 0.00582 0.00259 -0.00038 0.00003 0.00008 154 8D-2 0.00695 -0.00166 -0.00073 -0.00013 -0.00009 155 8 N 1S 0.00480 -0.00002 -0.00082 0.00006 -0.00003 156 2S -0.01440 -0.00022 0.00223 -0.00013 0.00011 157 3S -0.02157 0.00151 0.00384 -0.00056 -0.00007 158 4PX -0.00717 -0.00174 0.00392 -0.00101 0.00010 159 4PY -0.00083 -0.00182 -0.00071 0.00012 0.00006 160 4PZ 0.00000 0.00125 -0.00024 -0.00548 -0.00002 161 5PX -0.04534 -0.00405 0.00713 -0.00042 0.00045 162 5PY -0.00214 -0.00622 -0.00012 -0.00028 0.00001 163 5PZ -0.00070 -0.00024 -0.00007 -0.00263 0.00091 164 9 C 1S -0.00063 0.00156 0.00070 -0.00112 0.00005 165 2S 0.00205 -0.00318 -0.00148 0.00308 -0.00027 166 3S 0.00256 -0.00910 -0.00175 0.01081 0.00160 167 4PX -0.00445 0.00297 -0.00076 -0.00166 -0.00024 168 4PY -0.00101 0.03629 -0.00080 0.00017 0.00022 169 4PZ -0.00333 -0.00153 -0.00038 0.00002 -0.00016 170 5PX -0.00308 0.00707 -0.00061 -0.00786 -0.00259 171 5PY 0.00099 0.01963 -0.00040 0.00076 0.00247 172 5PZ 0.00657 0.00891 -0.00078 0.00188 0.00035 173 10 C 1S 0.00076 -0.00055 -0.00037 -0.00031 0.00002 174 2S -0.00192 0.00075 0.00086 0.00061 0.00004 175 3S -0.01011 0.00208 0.00258 -0.00534 -0.00162 176 4PX -0.00164 0.00238 0.00143 0.00133 -0.00012 177 4PY 0.00123 -0.00080 -0.00061 0.00005 -0.00087 178 4PZ -0.00169 -0.00012 0.00145 0.00097 -0.00007 179 5PX -0.01199 0.00629 0.00030 -0.00563 -0.00281 180 5PY 0.00132 0.00287 -0.00019 0.00146 -0.00139 181 5PZ -0.00405 -0.01174 0.00009 -0.00374 -0.00085 182 11 C 1S 0.00057 0.00016 0.00028 0.00005 -0.00005 183 2S -0.00109 -0.00009 -0.00030 -0.00010 0.00017 184 3S -0.01518 -0.00557 -0.00175 -0.00001 -0.00087 185 4PX -0.00219 0.00030 -0.00104 -0.00007 0.00011 186 4PY 0.00079 -0.02542 -0.00007 -0.00012 0.00011 187 4PZ 0.00026 0.00369 -0.00016 -0.00150 0.00004 188 5PX 0.01006 -0.00171 0.00074 -0.00041 0.00108 189 5PY -0.00007 -0.01825 0.00027 -0.00117 -0.00030 190 5PZ -0.00050 0.00662 0.00033 -0.00435 -0.00166 191 12 C 1S 0.00072 -0.00011 -0.00048 0.00058 -0.00001 192 2S -0.00228 -0.00007 0.00115 -0.00099 0.00005 193 3S -0.00958 0.00491 0.00265 0.00625 -0.00004 194 4PX -0.00168 0.00056 0.00155 -0.00253 -0.00004 195 4PY 0.00006 0.00280 -0.00001 0.00009 0.00084 196 4PZ 0.00161 -0.00022 -0.00111 0.00051 -0.00006 197 5PX -0.00945 -0.00223 -0.00047 0.00595 0.00090 198 5PY 0.00034 0.00464 -0.00004 -0.00034 0.00179 199 5PZ 0.01051 -0.00170 -0.00011 -0.00345 -0.00118 200 13 C 1S -0.00047 0.00022 0.00067 0.00118 0.00005 201 2S 0.00220 -0.00068 -0.00147 -0.00321 -0.00004 202 3S -0.00083 -0.00195 -0.00105 -0.01156 -0.00055 203 4PX -0.00468 -0.00113 -0.00087 0.00258 0.00007 204 4PY -0.00005 0.03315 -0.00020 0.00032 -0.00033 205 4PZ 0.00408 -0.00164 0.00080 0.00063 0.00006 206 5PX -0.00035 0.00060 -0.00090 0.00819 0.00136 207 5PY 0.00000 0.01598 0.00021 0.00049 -0.00267 208 5PZ -0.01532 -0.00012 0.00073 0.00266 0.00114 209 14 H 1S 0.00024 0.00059 0.00056 -0.00007 -0.00004 210 2S 0.00718 0.00041 0.00179 -0.00041 0.00062 211 15 H 1S 0.00254 0.00227 -0.00141 0.00064 -0.00001 212 2S 0.00727 -0.00618 -0.00027 -0.00042 0.00061 213 16 H 1S 0.00070 -0.00011 0.00029 0.00036 0.00004 214 2S 0.00371 0.00849 -0.00029 0.00149 -0.00023 215 17 H 1S 0.00072 0.00041 0.00025 0.00004 0.00003 216 2S 0.00802 -0.00105 -0.00057 -0.00085 -0.00026 217 18 H 1S 0.00279 -0.00013 -0.00166 -0.00059 -0.00002 218 2S 0.00351 0.00100 -0.00080 0.00087 0.00049 21 22 23 24 25 21 8D+2 0.05958 22 8D-2 0.00011 0.05788 23 2 Ag 1S 0.00293 0.00007 0.98367 24 2S 0.01866 0.00019 -0.01895 0.15913 25 3S 0.01536 -0.00030 -0.00444 -0.01352 0.10856 26 4PX 0.00669 -0.00019 0.00052 0.00492 -0.00077 27 4PY 0.00004 -0.00121 -0.00002 -0.00047 -0.00014 28 4PZ -0.00045 0.00003 -0.00006 -0.00254 -0.00164 29 5PX -0.02084 -0.00048 -0.00040 -0.00955 0.00202 30 5PY 0.00011 -0.00134 -0.00042 0.00038 -0.00003 31 5PZ 0.00129 -0.00011 -0.00109 0.00220 0.00225 32 6PX -0.00333 -0.00037 -0.00053 -0.02906 -0.00428 33 6PY 0.00072 -0.00256 -0.00027 0.00066 0.00124 34 6PZ -0.00055 0.00031 0.00051 -0.00747 0.00517 35 7D 0 0.00062 -0.00011 -0.00099 0.03875 0.17983 36 7D+1 0.00028 -0.00005 0.00012 0.00087 0.00494 37 7D-1 -0.00002 -0.00039 -0.00005 -0.00029 -0.00258 38 7D+2 -0.00296 0.00051 -0.00075 -0.00099 -0.01549 39 7D-2 0.00010 0.00884 -0.00014 -0.00305 -0.00273 40 8D 0 -0.00108 -0.00008 0.00475 0.00550 0.04632 41 8D+1 -0.00022 -0.00001 0.00021 0.00000 0.00145 42 8D-1 0.00002 -0.00002 -0.00005 -0.00001 -0.00072 43 8D+2 0.00043 0.00012 -0.00123 0.00120 -0.00472 44 8D-2 0.00007 0.00210 -0.00021 -0.00072 -0.00066 45 3 Ag 1S -0.00187 -0.00156 0.00071 0.00025 -0.00155 46 2S -0.00078 -0.00010 -0.00009 0.08570 -0.03392 47 3S -0.01272 -0.01032 0.00215 0.01666 -0.01741 48 4PX -0.00358 -0.00046 -0.00016 -0.00556 0.00225 49 4PY 0.00036 0.00341 -0.00011 -0.01071 0.00464 50 4PZ 0.00012 0.00012 -0.00001 -0.00048 -0.00014 51 5PX 0.00759 0.00136 0.00147 0.00220 -0.00551 52 5PY -0.00578 -0.01152 0.00289 0.01025 -0.00836 53 5PZ -0.00033 -0.00051 -0.00020 0.00025 0.00049 54 6PX -0.00470 0.00210 -0.00013 -0.00240 -0.00008 55 6PY -0.00114 -0.00067 0.00028 -0.00358 -0.00498 56 6PZ -0.00103 0.00005 0.00044 -0.00374 0.00157 57 7D 0 0.00013 -0.00128 0.00015 -0.01002 -0.03473 58 7D+1 -0.00058 -0.00009 -0.00006 -0.00346 -0.01265 59 7D-1 0.00027 0.00018 -0.00014 -0.00265 -0.00503 60 7D+2 0.00383 -0.00378 0.00091 -0.01331 -0.02011 61 7D-2 -0.00861 0.00021 -0.00002 0.02935 0.06479 62 8D 0 0.00059 0.00010 -0.00132 -0.00237 -0.00917 63 8D+1 -0.00009 -0.00002 -0.00013 -0.00099 -0.00346 64 8D-1 0.00008 -0.00005 -0.00017 -0.00068 -0.00119 65 8D+2 0.00107 0.00026 -0.00064 -0.00367 -0.00561 66 8D-2 -0.00212 0.00024 0.00158 0.00728 0.01848 67 4 Ag 1S -0.00015 -0.00015 0.00034 -0.00075 -0.00134 68 2S -0.00278 0.00432 -0.00062 0.06153 -0.03338 69 3S 0.00208 0.00181 0.00019 0.01974 -0.02014 70 4PX 0.00191 0.00059 0.00022 0.00792 -0.00019 71 4PY 0.00078 0.00030 -0.00016 -0.00872 0.00365 72 4PZ -0.00004 0.00006 0.00006 0.00206 -0.00206 73 5PX -0.00409 -0.00090 -0.00141 -0.01244 0.00408 74 5PY -0.00026 -0.00056 0.00225 0.00912 -0.00781 75 5PZ -0.00016 0.00012 -0.00014 -0.00171 0.00180 76 6PX -0.00260 0.00040 -0.00008 0.00313 0.00432 77 6PY -0.00188 0.00033 -0.00048 0.00456 -0.00395 78 6PZ 0.00035 -0.00036 -0.00057 0.00657 -0.00229 79 7D 0 0.00115 -0.00086 0.00028 -0.00625 -0.02779 80 7D+1 -0.00074 -0.00044 0.00011 0.00293 -0.00153 81 7D-1 0.00045 -0.00003 -0.00028 -0.00635 0.00785 82 7D+2 -0.00122 0.00027 0.00060 -0.01825 -0.02555 83 7D-2 0.00262 -0.00225 -0.00001 -0.02649 -0.06009 84 8D 0 0.00026 -0.00020 -0.00111 -0.00139 -0.00733 85 8D+1 -0.00018 -0.00025 0.00027 0.00057 -0.00046 86 8D-1 0.00008 0.00000 -0.00056 -0.00118 0.00240 87 8D+2 -0.00064 0.00014 -0.00061 -0.00478 -0.00713 88 8D-2 0.00073 -0.00075 -0.00143 -0.00695 -0.01706 89 5 Ag 1S -0.00135 0.00000 0.00154 -0.00030 0.00050 90 2S -0.01363 0.00040 -0.00043 0.06152 -0.04111 91 3S 0.00374 0.00056 0.00377 0.01013 -0.02088 92 4PX 0.00060 0.00005 -0.00023 0.01180 -0.00583 93 4PY -0.00006 0.00034 -0.00002 -0.00124 0.00037 94 4PZ 0.00018 0.00000 0.00003 -0.00203 0.00200 95 5PX -0.00112 -0.00025 -0.00422 -0.01419 0.01275 96 5PY 0.00005 -0.00021 0.00007 0.00216 0.00009 97 5PZ -0.00023 0.00000 -0.00001 0.00137 -0.00117 98 6PX -0.00030 0.00008 -0.00007 -0.00192 0.00501 99 6PY 0.00025 0.00162 0.00001 -0.00076 0.00035 100 6PZ 0.00060 0.00007 0.00071 -0.00749 0.00164 101 7D 0 0.00277 -0.00002 -0.00004 -0.01337 -0.04752 102 7D+1 0.00073 0.00002 0.00009 0.00000 0.00511 103 7D-1 -0.00005 0.00011 -0.00006 -0.00024 -0.00061 104 7D+2 -0.00519 0.00006 0.00001 0.04614 0.06269 105 7D-2 0.00014 -0.00033 0.00031 -0.00040 0.00278 106 8D 0 0.00147 -0.00005 -0.00152 -0.00347 -0.01215 107 8D+1 0.00044 0.00000 -0.00018 0.00024 0.00145 108 8D-1 -0.00004 0.00006 -0.00001 -0.00007 -0.00016 109 8D+2 -0.00194 0.00004 0.00231 0.01194 0.01736 110 8D-2 0.00012 -0.00042 0.00003 -0.00013 0.00079 111 6 Ag 1S -0.00005 0.00017 0.00063 -0.00049 0.00003 112 2S -0.00249 -0.00432 -0.00057 0.07075 -0.03699 113 3S 0.00382 -0.00155 0.00093 0.01863 -0.02030 114 4PX 0.00167 -0.00058 0.00014 0.00789 -0.00094 115 4PY -0.00089 0.00049 0.00006 0.00880 -0.00451 116 4PZ -0.00009 -0.00001 0.00003 0.00188 -0.00207 117 5PX -0.00344 0.00066 -0.00161 -0.01072 0.00540 118 5PY 0.00028 -0.00094 -0.00251 -0.00808 0.00883 119 5PZ -0.00009 -0.00022 -0.00015 -0.00122 0.00184 120 6PX -0.00319 -0.00058 -0.00015 0.00675 0.00378 121 6PY 0.00277 0.00032 0.00047 -0.00543 0.00391 122 6PZ 0.00038 -0.00002 -0.00064 0.00682 -0.00220 123 7D 0 0.00117 0.00091 0.00036 -0.00765 -0.03053 124 7D+1 -0.00055 0.00017 0.00013 0.00381 -0.00195 125 7D-1 -0.00034 -0.00009 0.00025 0.00592 -0.00430 126 7D+2 -0.00116 -0.00033 0.00060 -0.01686 -0.01878 127 7D-2 -0.00273 -0.00228 0.00002 0.03147 0.05809 128 8D 0 0.00025 0.00017 -0.00119 -0.00199 -0.00779 129 8D+1 -0.00014 0.00018 0.00027 0.00084 -0.00061 130 8D-1 -0.00004 -0.00001 0.00052 0.00122 -0.00146 131 8D+2 -0.00062 -0.00016 -0.00053 -0.00445 -0.00515 132 8D-2 -0.00078 -0.00071 0.00160 0.00837 0.01644 133 7 Ag 1S -0.00165 0.00148 0.00051 -0.00037 -0.00110 134 2S -0.00178 -0.00061 -0.00050 0.07704 -0.03364 135 3S -0.01363 0.00814 0.00212 0.00808 -0.01617 136 4PX -0.00287 0.00062 -0.00013 -0.00618 0.00233 137 4PY 0.00056 0.00267 0.00020 0.01121 -0.00377 138 4PZ 0.00005 0.00000 0.00001 -0.00029 -0.00033 139 5PX 0.00729 -0.00283 0.00145 0.00432 -0.00466 140 5PY 0.00392 -0.01066 -0.00294 -0.01127 0.00835 141 5PZ -0.00006 0.00024 -0.00026 0.00039 0.00061 142 6PX -0.00621 -0.00191 -0.00017 0.00405 -0.00140 143 6PY 0.00086 -0.00036 -0.00036 0.00523 0.00493 144 6PZ -0.00078 0.00019 0.00045 -0.00314 0.00145 145 7D 0 0.00043 0.00135 0.00019 -0.00885 -0.02957 146 7D+1 -0.00047 0.00013 -0.00009 -0.00328 -0.01158 147 7D-1 -0.00020 -0.00002 0.00017 0.00337 0.00844 148 7D+2 0.00481 0.00308 0.00053 -0.01920 -0.03970 149 7D-2 0.00671 -0.00012 0.00015 -0.02563 -0.05753 150 8D 0 0.00063 -0.00007 -0.00124 -0.00199 -0.00778 151 8D+1 -0.00009 0.00001 -0.00014 -0.00091 -0.00318 152 8D-1 -0.00010 -0.00008 0.00025 0.00084 0.00216 153 8D+2 0.00137 -0.00033 -0.00096 -0.00489 -0.01124 154 8D-2 0.00148 0.00049 -0.00140 -0.00654 -0.01640 155 8 N 1S 0.00184 -0.00004 -0.00026 0.00554 0.00123 156 2S -0.00448 0.00007 0.00070 -0.01351 -0.00325 157 3S -0.00869 0.00041 -0.00201 -0.02181 0.00435 158 4PX -0.01091 -0.00130 -0.00119 -0.03089 0.02738 159 4PY 0.00024 0.00081 -0.00009 -0.00024 0.00083 160 4PZ 0.00048 0.00032 -0.00021 -0.00013 0.00224 161 5PX -0.01792 -0.00147 -0.00238 -0.03003 0.01042 162 5PY -0.00039 -0.00121 -0.00004 -0.00045 -0.00021 163 5PZ -0.00020 -0.00007 -0.00015 0.00028 -0.00012 164 9 C 1S -0.00084 0.00063 -0.00022 -0.00087 0.00417 165 2S 0.00205 -0.00110 0.00012 0.00138 -0.00481 166 3S 0.00162 -0.00273 0.00024 -0.00160 -0.00141 167 4PX 0.00289 0.00096 0.00058 0.00278 0.00524 168 4PY 0.00052 0.01100 -0.00002 0.00077 -0.00140 169 4PZ -0.00271 -0.00093 -0.00010 -0.00662 0.01347 170 5PX -0.00054 0.00201 0.00136 0.00343 0.00192 171 5PY 0.00066 0.00575 0.00009 0.00040 0.00001 172 5PZ 0.00229 0.00254 -0.00007 0.00116 0.00061 173 10 C 1S 0.00112 -0.00005 0.00027 0.00125 0.00107 174 2S -0.00207 0.00009 -0.00036 -0.00283 -0.00077 175 3S -0.00476 0.00042 0.00035 -0.00206 0.00260 176 4PX -0.00340 0.00056 -0.00025 -0.00555 -0.00621 177 4PY 0.00118 -0.00002 0.00000 0.00122 0.00038 178 4PZ -0.00203 -0.00043 -0.00014 0.00023 0.01384 179 5PX -0.00443 0.00177 0.00006 -0.00487 0.00056 180 5PY 0.00066 0.00088 -0.00022 0.00049 -0.00113 181 5PZ -0.00164 -0.00347 0.00081 -0.00144 0.00207 182 11 C 1S -0.00001 0.00001 -0.00004 0.00051 0.00609 183 2S 0.00017 0.00003 -0.00010 -0.00124 -0.00739 184 3S -0.00461 -0.00161 0.00152 -0.00616 -0.00341 185 4PX 0.00101 0.00036 0.00006 -0.00147 -0.00982 186 4PY 0.00012 -0.00727 -0.00007 -0.00104 0.00180 187 4PZ 0.00017 0.00111 -0.00001 0.00034 0.00166 188 5PX 0.00324 -0.00046 0.00029 0.00338 -0.00100 189 5PY -0.00028 -0.00524 0.00005 -0.00123 0.00101 190 5PZ -0.00026 0.00189 0.00001 -0.00077 0.00071 191 12 C 1S 0.00126 0.00004 0.00024 0.00126 0.00203 192 2S -0.00246 -0.00021 -0.00036 -0.00316 -0.00229 193 3S -0.00486 0.00115 0.00077 -0.00182 0.00115 194 4PX -0.00391 -0.00012 -0.00034 -0.00587 -0.00122 195 4PY -0.00019 0.00076 -0.00001 0.00011 0.00186 196 4PZ 0.00154 0.00008 0.00011 -0.00025 -0.01301 197 5PX -0.00344 -0.00070 0.00010 -0.00274 0.00022 198 5PY 0.00001 0.00127 -0.00013 0.00038 0.00098 199 5PZ 0.00380 -0.00044 -0.00116 0.00367 -0.00071 200 13 C 1S -0.00076 0.00002 -0.00025 -0.00106 0.00475 201 2S 0.00193 -0.00011 0.00020 0.00205 -0.00461 202 3S 0.00035 -0.00048 -0.00005 -0.00219 -0.00092 203 4PX 0.00301 0.00005 0.00068 0.00270 0.00260 204 4PY 0.00022 0.00989 0.00003 0.00191 0.00106 205 4PZ 0.00217 -0.00032 0.00039 0.00740 -0.01651 206 5PX 0.00006 0.00013 0.00153 0.00552 0.00020 207 5PY -0.00001 0.00460 0.00007 0.00031 0.00072 208 5PZ -0.00527 -0.00007 0.00054 -0.00541 -0.00105 209 14 H 1S -0.00093 0.00004 -0.00003 -0.00034 0.00097 210 2S 0.00097 0.00000 -0.00004 0.00196 0.00088 211 15 H 1S 0.00236 0.00052 0.00020 0.00223 0.00238 212 2S 0.00351 -0.00182 -0.00022 0.00444 -0.00004 213 16 H 1S 0.00001 -0.00018 -0.00008 0.00173 0.00599 214 2S 0.00162 0.00243 -0.00041 0.00352 0.00351 215 17 H 1S 0.00017 0.00009 -0.00002 0.00172 0.00364 216 2S 0.00317 -0.00025 -0.00065 0.00514 0.00185 217 18 H 1S 0.00277 0.00009 0.00014 0.00225 0.00316 218 2S 0.00277 0.00043 -0.00027 0.00292 0.00088 26 27 28 29 30 26 4PX 1.01144 27 4PY 0.00015 1.00852 28 4PZ -0.00016 0.00002 0.99895 29 5PX -0.03339 -0.00012 0.00044 0.03930 30 5PY -0.00030 -0.02737 -0.00001 -0.00059 0.03517 31 5PZ 0.00036 -0.00003 0.00287 -0.00043 0.00003 32 6PX -0.01963 -0.00172 0.00090 0.01028 0.00103 33 6PY -0.00154 -0.00630 -0.00005 0.00022 -0.00275 34 6PZ -0.00004 0.00013 -0.00220 0.00031 -0.00020 35 7D 0 -0.00008 -0.00001 -0.00009 0.00137 0.00133 36 7D+1 0.00060 -0.00008 -0.00015 -0.00581 0.00022 37 7D-1 -0.00011 0.00102 -0.00006 0.00012 -0.01587 38 7D+2 0.00205 -0.00016 0.00043 -0.00424 0.00176 39 7D-2 -0.00021 0.00017 -0.00037 0.00072 0.00512 40 8D 0 -0.00023 0.00002 0.00039 0.00059 0.00033 41 8D+1 0.00002 0.00003 -0.00032 -0.00154 0.00004 42 8D-1 0.00001 -0.00038 -0.00002 0.00001 -0.00424 43 8D+2 0.00053 -0.00004 0.00025 -0.00138 0.00052 44 8D-2 -0.00007 -0.00019 -0.00010 0.00021 0.00162 45 3 Ag 1S 0.00038 0.00037 0.00003 -0.00423 -0.00717 46 2S 0.02165 0.02588 -0.00051 -0.03042 -0.04137 47 3S -0.00044 -0.00453 0.00058 -0.00459 -0.00543 48 4PX 0.00153 -0.00105 0.00017 -0.00284 0.00199 49 4PY -0.00195 0.00016 0.00016 0.00314 -0.00109 50 4PZ 0.00000 -0.00023 -0.00023 -0.00041 -0.00023 51 5PX -0.00592 -0.00117 -0.00025 0.00586 -0.00111 52 5PY -0.00021 -0.00570 -0.00014 -0.00261 0.00331 53 5PZ -0.00016 0.00063 -0.00002 0.00031 -0.00012 54 6PX -0.00223 0.00029 -0.00006 0.00298 0.00308 55 6PY -0.00025 -0.00261 0.00009 0.00045 0.00284 56 6PZ -0.00038 -0.00027 0.00058 0.00039 0.00054 57 7D 0 -0.00549 -0.00824 0.00065 0.01288 0.02400 58 7D+1 -0.00033 -0.00115 -0.00470 -0.00323 0.00611 59 7D-1 -0.00062 -0.00092 -0.00787 0.00135 0.00639 60 7D+2 -0.00873 -0.00599 0.00006 0.00413 0.02142 61 7D-2 0.00538 0.01815 -0.00023 -0.02492 -0.04490 62 8D 0 -0.00100 -0.00156 0.00009 0.00383 0.00732 63 8D+1 -0.00004 -0.00017 -0.00109 -0.00099 0.00178 64 8D-1 -0.00015 -0.00008 -0.00185 0.00043 0.00186 65 8D+2 -0.00137 -0.00128 -0.00004 0.00093 0.00654 66 8D-2 0.00084 0.00300 -0.00003 -0.00706 -0.01257 67 4 Ag 1S -0.00038 0.00058 -0.00007 0.00506 -0.00589 68 2S -0.01745 0.02585 -0.00171 0.02196 -0.03875 69 3S 0.00075 -0.00161 -0.00051 0.00132 -0.00433 70 4PX 0.00281 0.00119 0.00012 -0.00457 -0.00219 71 4PY 0.00200 -0.00002 -0.00006 -0.00257 -0.00006 72 4PZ -0.00040 0.00044 -0.00018 0.00062 -0.00132 73 5PX -0.00780 0.00069 -0.00033 0.00942 0.00203 74 5PY -0.00035 -0.00469 0.00032 0.00212 0.00245 75 5PZ 0.00011 0.00023 -0.00016 -0.00047 0.00114 76 6PX -0.00172 -0.00010 -0.00028 0.00273 0.00096 77 6PY 0.00020 -0.00170 0.00006 -0.00097 0.00401 78 6PZ -0.00028 0.00104 0.00014 0.00023 -0.00131 79 7D 0 0.00445 -0.00672 0.00343 -0.01380 0.01694 80 7D+1 -0.00144 0.00326 0.00348 0.01040 -0.01002 81 7D-1 0.00280 -0.00400 -0.00610 -0.00493 0.01816 82 7D+2 0.00751 -0.00518 0.00174 -0.00639 0.02019 83 7D-2 0.00689 -0.01591 0.00374 -0.02594 0.04134 84 8D 0 0.00069 -0.00118 0.00076 -0.00391 0.00506 85 8D+1 -0.00037 0.00047 0.00086 0.00312 -0.00282 86 8D-1 0.00048 -0.00080 -0.00150 -0.00140 0.00562 87 8D+2 0.00099 -0.00107 0.00031 -0.00134 0.00611 88 8D-2 0.00136 -0.00233 0.00069 -0.00750 0.01131 89 5 Ag 1S -0.00027 0.00006 0.00005 0.01177 -0.00021 90 2S -0.03795 0.00054 -0.00025 0.05228 -0.00197 91 3S 0.01313 0.00060 -0.00009 -0.00408 -0.00058 92 4PX -0.00017 -0.00006 -0.00035 0.00067 0.00008 93 4PY 0.00025 0.00334 -0.00018 -0.00045 -0.00603 94 4PZ 0.00080 -0.00003 -0.00028 -0.00082 0.00008 95 5PX -0.00650 0.00004 0.00048 0.00211 0.00006 96 5PY -0.00052 -0.00501 0.00041 0.00073 0.00746 97 5PZ -0.00052 0.00016 -0.00009 0.00074 -0.00014 98 6PX -0.00485 -0.00019 0.00004 0.00703 0.00001 99 6PY 0.00030 -0.00307 -0.00008 0.00033 0.00533 100 6PZ 0.00113 -0.00005 0.00068 -0.00106 0.00007 101 7D 0 0.01187 -0.00019 -0.00191 -0.02789 0.00150 102 7D+1 0.00278 0.00000 0.01115 -0.00389 -0.00001 103 7D-1 -0.00010 0.00000 -0.00027 -0.00034 -0.00844 104 7D+2 -0.02813 0.00096 0.00298 0.06680 -0.00176 105 7D-2 0.00097 0.00803 0.00000 0.00123 -0.00053 106 8D 0 0.00315 -0.00009 -0.00049 -0.00911 0.00051 107 8D+1 0.00096 -0.00002 0.00260 -0.00157 0.00002 108 8D-1 -0.00006 0.00032 -0.00007 -0.00005 -0.00273 109 8D+2 -0.00622 0.00009 0.00061 0.01941 -0.00045 110 8D-2 0.00035 0.00108 -0.00001 0.00020 0.00053 111 6 Ag 1S -0.00027 -0.00045 0.00000 0.00599 0.00619 112 2S -0.01913 -0.02599 -0.00035 0.02337 0.03760 113 3S 0.00367 0.00349 0.00045 -0.00049 0.00232 114 4PX 0.00285 -0.00144 -0.00007 -0.00478 0.00263 115 4PY -0.00233 0.00020 0.00004 0.00298 -0.00038 116 4PZ -0.00046 -0.00040 -0.00019 0.00073 0.00124 117 5PX -0.00780 -0.00079 0.00016 0.00999 -0.00267 118 5PY 0.00037 -0.00447 -0.00012 -0.00251 0.00258 119 5PZ 0.00017 -0.00019 -0.00013 -0.00055 -0.00103 120 6PX -0.00268 0.00031 -0.00007 0.00322 -0.00112 121 6PY -0.00019 -0.00233 0.00001 0.00107 0.00442 122 6PZ -0.00041 -0.00113 0.00012 0.00045 0.00140 123 7D 0 0.00523 0.00722 0.00321 -0.01525 -0.01665 124 7D+1 -0.00156 -0.00336 0.00435 0.00936 0.00949 125 7D-1 -0.00284 -0.00352 0.00671 0.00423 0.01537 126 7D+2 0.00816 0.00356 0.00138 -0.00387 -0.01741 127 7D-2 -0.00895 -0.01771 -0.00372 0.03043 0.04307 128 8D 0 0.00098 0.00148 0.00071 -0.00445 -0.00518 129 8D+1 -0.00045 -0.00053 0.00105 0.00287 0.00268 130 8D-1 -0.00051 -0.00083 0.00162 0.00122 0.00489 131 8D+2 0.00107 0.00103 0.00025 -0.00049 -0.00555 132 8D-2 -0.00188 -0.00293 -0.00070 0.00886 0.01192 133 7 Ag 1S 0.00035 -0.00040 -0.00003 -0.00341 0.00731 134 2S 0.01883 -0.02733 -0.00185 -0.03066 0.04391 135 3S 0.00016 0.00331 -0.00042 -0.00498 0.00589 136 4PX 0.00171 0.00125 -0.00006 -0.00362 -0.00205 137 4PY 0.00168 0.00004 -0.00015 -0.00293 -0.00099 138 4PZ 0.00000 0.00019 -0.00022 -0.00028 0.00034 139 5PX -0.00557 0.00047 0.00033 0.00632 0.00093 140 5PY 0.00021 -0.00594 -0.00001 0.00195 0.00376 141 5PZ -0.00002 -0.00067 -0.00004 0.00013 0.00012 142 6PX -0.00209 0.00002 0.00021 0.00322 -0.00278 143 6PY -0.00017 -0.00228 -0.00017 -0.00069 0.00326 144 6PZ -0.00029 0.00028 0.00061 0.00012 -0.00039 145 7D 0 -0.00457 0.00851 0.00107 0.01268 -0.02454 146 7D+1 -0.00029 0.00124 -0.00405 -0.00262 -0.00535 147 7D-1 0.00084 -0.00149 0.00810 -0.00098 0.00852 148 7D+2 -0.00894 0.00949 0.00023 0.00797 -0.03372 149 7D-2 -0.00289 0.01694 0.00064 0.02130 -0.03904 150 8D 0 -0.00091 0.00157 0.00020 0.00382 -0.00738 151 8D+1 -0.00002 0.00019 -0.00095 -0.00083 -0.00154 152 8D-1 0.00018 -0.00019 0.00191 -0.00031 0.00250 153 8D+2 -0.00115 0.00171 0.00000 0.00177 -0.00970 154 8D-2 -0.00039 0.00294 0.00015 0.00621 -0.01093 155 8 N 1S 0.00207 -0.00001 -0.00011 -0.00622 -0.00014 156 2S -0.00520 0.00005 0.00032 0.01519 0.00017 157 3S -0.00767 -0.00012 0.00032 0.02201 -0.00004 158 4PX -0.00859 0.00003 0.00056 0.02246 -0.00017 159 4PY 0.00006 -0.00048 -0.00010 -0.00047 0.00031 160 4PZ 0.00001 0.00004 -0.00037 0.00058 -0.00012 161 5PX -0.00935 0.00003 0.00037 0.02440 -0.00009 162 5PY -0.00012 -0.00033 -0.00005 0.00018 0.00085 163 5PZ 0.00019 -0.00006 0.00101 0.00025 0.00018 164 9 C 1S -0.00008 0.00006 0.00012 0.00101 -0.00028 165 2S 0.00022 -0.00013 -0.00021 -0.00186 0.00068 166 3S -0.00160 -0.00025 -0.00171 0.00044 0.00080 167 4PX -0.00032 0.00014 -0.00045 -0.00528 -0.00044 168 4PY -0.00013 0.00120 0.00017 0.00098 -0.00254 169 4PZ -0.00237 -0.00004 0.00033 -0.00055 0.00012 170 5PX 0.00047 0.00041 0.00056 -0.00404 -0.00086 171 5PY -0.00006 0.00088 0.00000 0.00008 -0.00175 172 5PZ 0.00064 0.00012 0.00013 -0.00186 -0.00051 173 10 C 1S 0.00024 -0.00004 -0.00006 -0.00180 0.00007 174 2S -0.00074 0.00010 0.00011 0.00326 -0.00027 175 3S -0.00053 0.00022 0.00075 0.00284 -0.00062 176 4PX -0.00119 0.00014 0.00037 0.00696 0.00039 177 4PY 0.00045 0.00013 -0.00006 -0.00043 0.00066 178 4PZ -0.00016 0.00000 -0.00002 -0.00096 0.00005 179 5PX -0.00157 0.00020 0.00066 0.00391 -0.00043 180 5PY 0.00021 0.00026 -0.00012 0.00051 -0.00008 181 5PZ -0.00167 -0.00015 0.00032 0.00070 0.00065 182 11 C 1S 0.00022 0.00001 -0.00001 -0.00134 -0.00002 183 2S -0.00036 -0.00001 0.00001 0.00149 0.00002 184 3S -0.00457 -0.00005 0.00020 0.00568 0.00032 185 4PX -0.00065 0.00003 0.00004 0.00164 0.00005 186 4PY -0.00002 -0.00105 -0.00018 -0.00009 0.00316 187 4PZ 0.00012 0.00017 -0.00005 -0.00117 -0.00116 188 5PX 0.00061 -0.00007 0.00007 -0.00313 0.00022 189 5PY -0.00020 -0.00092 -0.00004 -0.00006 0.00227 190 5PZ -0.00025 0.00019 0.00043 -0.00039 -0.00051 191 12 C 1S 0.00025 -0.00001 0.00002 -0.00170 -0.00006 192 2S -0.00088 0.00001 0.00004 0.00367 0.00011 193 3S -0.00053 0.00021 -0.00077 0.00269 -0.00029 194 4PX -0.00125 0.00006 -0.00011 0.00459 -0.00033 195 4PY -0.00008 0.00040 0.00011 -0.00046 -0.00053 196 4PZ 0.00014 -0.00005 -0.00006 0.00094 0.00056 197 5PX -0.00071 0.00008 -0.00068 0.00338 -0.00011 198 5PY 0.00013 0.00049 0.00009 -0.00020 -0.00071 199 5PZ 0.00289 -0.00006 -0.00001 -0.00376 0.00019 200 13 C 1S -0.00012 0.00002 -0.00007 0.00120 -0.00008 201 2S 0.00042 -0.00004 0.00009 -0.00310 0.00010 202 3S -0.00192 -0.00022 0.00185 0.00009 0.00047 203 4PX -0.00039 -0.00005 0.00042 -0.00386 0.00022 204 4PY 0.00043 0.00098 0.00015 -0.00163 -0.00278 205 4PZ 0.00263 0.00000 0.00010 -0.00157 0.00032 206 5PX 0.00134 0.00011 -0.00070 -0.00395 0.00005 207 5PY 0.00000 0.00059 0.00006 -0.00043 -0.00167 208 5PZ -0.00210 0.00013 0.00015 0.00481 -0.00017 209 14 H 1S 0.00005 0.00003 0.00001 0.00055 -0.00010 210 2S 0.00089 0.00002 0.00005 -0.00146 -0.00002 211 15 H 1S 0.00047 0.00006 -0.00009 -0.00505 -0.00003 212 2S 0.00180 -0.00019 -0.00015 -0.00532 0.00060 213 16 H 1S 0.00046 -0.00001 -0.00008 -0.00183 -0.00014 214 2S 0.00164 0.00010 -0.00026 -0.00305 -0.00052 215 17 H 1S 0.00045 0.00002 0.00003 -0.00112 -0.00017 216 2S 0.00262 0.00002 -0.00007 -0.00411 -0.00014 217 18 H 1S 0.00051 -0.00004 0.00000 -0.00445 0.00005 218 2S 0.00118 0.00005 -0.00010 -0.00347 -0.00023 31 32 33 34 35 31 5PZ 0.00450 32 6PX -0.00155 0.03981 33 6PY 0.00036 -0.00220 0.03238 34 6PZ 0.00151 -0.00046 0.00008 0.00230 35 7D 0 0.00138 -0.00525 0.00267 0.00393 0.75726 36 7D+1 0.00057 -0.01824 0.00140 -0.00396 -0.00020 37 7D-1 0.00035 0.00223 -0.05200 -0.00029 0.00000 38 7D+2 0.00196 -0.00396 0.00213 0.00201 0.00272 39 7D-2 0.00096 0.00049 0.01088 -0.00097 0.00026 40 8D 0 0.00032 -0.00044 0.00066 0.00121 0.20243 41 8D+1 0.00016 -0.00513 0.00032 -0.00098 -0.00008 42 8D-1 0.00010 0.00065 -0.01528 -0.00009 0.00002 43 8D+2 0.00055 -0.00160 0.00072 0.00055 0.00049 44 8D-2 0.00030 0.00012 0.00336 -0.00029 -0.00001 45 3 Ag 1S -0.00007 -0.00005 -0.00703 0.00044 0.00080 46 2S -0.00121 -0.02897 -0.00070 -0.00325 -0.00548 47 3S -0.00194 -0.00747 0.00319 0.00035 -0.02078 48 4PX -0.00015 -0.00527 -0.00094 0.00086 0.00399 49 4PY -0.00004 0.00396 -0.00286 0.00044 0.00768 50 4PZ -0.00039 -0.00047 -0.00185 -0.00031 -0.00065 51 5PX 0.00039 0.00237 0.00524 -0.00090 -0.00903 52 5PY 0.00013 -0.00427 0.00101 -0.00086 -0.01528 53 5PZ 0.00032 -0.00093 0.00098 0.00028 0.00146 54 6PX 0.00025 -0.00531 0.00505 0.00028 -0.00237 55 6PY -0.00020 0.00229 -0.00101 -0.00007 -0.00574 56 6PZ -0.00081 0.00058 -0.00208 0.00009 -0.00022 57 7D 0 -0.00150 -0.03436 -0.04286 0.00064 -0.01297 58 7D+1 0.01205 -0.02365 0.03639 0.00986 -0.00121 59 7D-1 0.01792 0.00135 0.01670 0.00695 -0.00185 60 7D+2 -0.00145 0.00559 0.01045 -0.00180 -0.00435 61 7D-2 0.00107 -0.01588 0.00166 0.00468 0.00671 62 8D 0 -0.00036 -0.00975 -0.01232 0.00015 -0.00177 63 8D+1 0.00347 -0.00714 0.01073 0.00286 -0.00014 64 8D-1 0.00514 0.00054 0.00487 0.00200 -0.00023 65 8D+2 -0.00042 0.00160 0.00278 -0.00054 -0.00097 66 8D-2 0.00028 -0.00439 0.00042 0.00138 0.00089 67 4 Ag 1S 0.00053 0.00493 -0.00504 0.00016 0.00063 68 2S 0.00281 -0.00441 0.01577 -0.00585 -0.00352 69 3S 0.00165 -0.00367 0.01501 -0.00443 -0.01446 70 4PX -0.00030 -0.00649 -0.00094 0.00023 -0.00296 71 4PY -0.00002 -0.00014 -0.00165 0.00046 0.00583 72 4PZ -0.00036 0.00023 -0.00154 -0.00063 -0.00325 73 5PX 0.00046 0.00502 0.00037 -0.00011 0.00660 74 5PY -0.00008 -0.00009 -0.00010 -0.00100 -0.01137 75 5PZ 0.00039 -0.00084 0.00262 0.00055 0.00667 76 6PX 0.00051 -0.00354 0.00013 0.00026 0.00231 77 6PY -0.00025 -0.00293 0.00033 -0.00062 -0.00345 78 6PZ -0.00013 -0.00209 -0.00029 -0.00065 -0.00058 79 7D 0 -0.00876 0.02044 -0.05755 -0.00651 -0.00871 80 7D+1 -0.00913 0.04382 -0.00451 -0.00904 0.00575 81 7D-1 0.01499 0.02273 0.03207 0.00930 -0.00974 82 7D+2 -0.00525 0.00325 0.00916 0.00043 -0.00296 83 7D-2 -0.00873 0.00358 0.00232 0.00207 -0.00470 84 8D 0 -0.00255 0.00572 -0.01691 -0.00181 -0.00133 85 8D+1 -0.00264 0.01290 -0.00152 -0.00260 0.00073 86 8D-1 0.00430 0.00639 0.00955 0.00267 -0.00110 87 8D+2 -0.00151 0.00108 0.00257 0.00014 -0.00067 88 8D-2 -0.00247 0.00097 0.00058 0.00054 -0.00048 89 5 Ag 1S -0.00081 0.01629 -0.00126 -0.00043 0.00097 90 2S -0.00048 0.01161 0.00282 -0.00439 -0.01077 91 3S 0.00006 -0.00827 0.00160 0.00205 -0.02704 92 4PX 0.00043 -0.00377 0.00001 -0.00060 -0.01036 93 4PY 0.00044 -0.00131 -0.00312 -0.00017 0.00018 94 4PZ -0.00043 0.00125 -0.00010 -0.00035 0.00187 95 5PX -0.00029 0.00288 -0.00039 0.00089 0.02022 96 5PY -0.00090 0.00245 -0.00520 0.00046 -0.00006 97 5PZ 0.00046 0.00104 0.00049 0.00018 -0.00375 98 6PX -0.00024 0.00398 -0.00037 -0.00057 0.00652 99 6PY 0.00006 0.00126 -0.00401 -0.00003 -0.00142 100 6PZ -0.00099 0.00441 -0.00031 0.00005 -0.00002 101 7D 0 0.00440 0.04283 0.00188 0.00302 -0.01453 102 7D+1 -0.02322 0.01606 -0.00261 -0.00781 -0.00605 103 7D-1 0.00014 -0.00087 -0.03866 -0.00033 0.00010 104 7D+2 -0.00462 -0.00367 0.00236 0.00876 0.00839 105 7D-2 -0.00020 -0.00266 -0.02471 0.00039 -0.00042 106 8D 0 0.00130 0.01177 0.00047 0.00082 -0.00150 107 8D+1 -0.00662 0.00429 -0.00079 -0.00222 -0.00061 108 8D-1 0.00005 -0.00029 -0.01129 -0.00010 -0.00003 109 8D+2 -0.00127 -0.00058 0.00062 0.00244 0.00107 110 8D-2 -0.00006 -0.00080 -0.00755 0.00010 -0.00011 111 6 Ag 1S 0.00041 0.00706 0.00579 0.00070 0.00088 112 2S -0.00071 0.00595 -0.01130 -0.00516 -0.00437 113 3S -0.00097 0.00011 -0.01315 -0.00335 -0.01477 114 4PX 0.00013 -0.00768 0.00112 -0.00019 -0.00384 115 4PY 0.00007 0.00088 -0.00130 -0.00060 -0.00658 116 4PZ -0.00042 0.00042 0.00177 -0.00070 -0.00324 117 5PX -0.00068 0.00579 -0.00024 0.00068 0.00780 118 5PY -0.00024 0.00035 -0.00028 0.00135 0.01244 119 5PZ 0.00037 -0.00082 -0.00260 0.00065 0.00644 120 6PX 0.00018 -0.00514 0.00085 0.00047 0.00391 121 6PY 0.00003 0.00510 -0.00042 0.00062 0.00284 122 6PZ -0.00013 -0.00191 0.00053 -0.00072 -0.00089 123 7D 0 -0.00769 0.01648 0.05032 -0.00655 -0.01027 124 7D+1 -0.01082 0.03102 0.00625 -0.00868 0.00603 125 7D-1 -0.01568 -0.02064 0.02953 -0.00820 0.00915 126 7D+2 -0.00436 0.00330 -0.00401 0.00114 -0.00282 127 7D-2 0.00802 -0.00237 -0.00304 -0.00271 0.00576 128 8D 0 -0.00221 0.00444 0.01485 -0.00178 -0.00133 129 8D+1 -0.00312 0.00917 0.00202 -0.00250 0.00080 130 8D-1 -0.00452 -0.00573 0.00876 -0.00235 0.00095 131 8D+2 -0.00122 0.00100 -0.00111 0.00033 -0.00066 132 8D-2 0.00226 -0.00060 -0.00086 -0.00072 0.00068 133 7 Ag 1S 0.00015 -0.00395 0.00564 0.00061 0.00073 134 2S 0.00190 -0.02471 -0.00065 -0.00542 -0.00518 135 3S 0.00021 -0.00774 -0.00329 -0.00090 -0.02454 136 4PX 0.00039 -0.00665 0.00059 0.00044 0.00341 137 4PY 0.00000 -0.00359 -0.00316 -0.00053 -0.00772 138 4PZ -0.00039 -0.00033 0.00179 -0.00027 -0.00097 139 5PX -0.00091 0.00451 -0.00367 -0.00011 -0.00799 140 5PY 0.00030 0.00364 0.00235 0.00059 0.01646 141 5PZ 0.00032 -0.00070 -0.00075 0.00017 0.00217 142 6PX -0.00030 -0.00595 -0.00301 0.00044 -0.00174 143 6PY 0.00047 -0.00343 -0.00020 -0.00004 0.00658 144 6PZ -0.00081 0.00035 0.00207 0.00011 0.00003 145 7D 0 -0.00267 -0.02757 0.04811 0.00004 -0.01279 146 7D+1 0.00991 -0.01918 -0.03099 0.00961 -0.00157 147 7D-1 -0.01906 0.00066 0.01807 -0.00741 0.00293 148 7D+2 -0.00204 0.00499 -0.00843 -0.00322 -0.00515 149 7D-2 -0.00159 0.01872 0.00317 -0.00271 -0.00614 150 8D 0 -0.00071 -0.00781 0.01383 -0.00002 -0.00167 151 8D+1 0.00285 -0.00575 -0.00912 0.00279 -0.00025 152 8D-1 -0.00548 0.00009 0.00533 -0.00211 0.00031 153 8D+2 -0.00059 0.00120 -0.00227 -0.00094 -0.00093 154 8D-2 -0.00046 0.00527 0.00097 -0.00078 -0.00061 155 8 N 1S 0.00014 -0.01734 0.00257 -0.00008 -0.00012 156 2S -0.00042 0.03225 -0.00477 0.00046 -0.00062 157 3S -0.00055 0.02665 -0.00457 0.00142 0.00212 158 4PX -0.00040 -0.02113 -0.00191 0.00335 0.00161 159 4PY 0.00026 -0.00465 -0.01181 0.00164 -0.00001 160 4PZ 0.00133 -0.00178 0.00352 0.00518 -0.00030 161 5PX -0.00084 0.00548 -0.00160 0.00178 0.00144 162 5PY 0.00016 -0.00121 -0.00435 0.00052 0.00001 163 5PZ -0.00037 -0.00006 -0.00025 0.00008 0.00206 164 9 C 1S -0.00022 -0.00454 0.00014 0.00076 0.00021 165 2S 0.00062 0.00687 -0.00040 -0.00032 -0.00017 166 3S 0.00175 0.00407 0.00249 0.00081 -0.00354 167 4PX 0.00162 -0.01967 0.00448 -0.00331 -0.00113 168 4PY -0.00038 0.00411 -0.00412 0.00093 -0.00015 169 4PZ -0.00044 -0.03243 0.00050 -0.00628 0.00038 170 5PX -0.00053 -0.00875 -0.00074 0.00046 -0.00256 171 5PY -0.00006 0.00118 0.00012 0.00056 -0.00055 172 5PZ 0.00013 -0.00148 -0.00159 -0.00043 0.00090 173 10 C 1S 0.00022 -0.00071 0.00057 -0.00024 -0.00004 174 2S -0.00042 0.00099 -0.00010 0.00063 0.00019 175 3S -0.00116 -0.00309 -0.00073 0.00251 -0.00049 176 4PX -0.00126 0.02283 -0.00526 0.00363 0.00053 177 4PY 0.00021 0.00377 0.00390 0.00020 -0.00007 178 4PZ 0.00027 -0.01911 0.00480 0.00089 -0.00012 179 5PX -0.00088 0.00196 -0.00281 -0.00035 0.00062 180 5PY 0.00008 0.00383 0.00121 -0.00006 0.00042 181 5PZ -0.00015 -0.00511 0.00262 -0.00009 -0.00198 182 11 C 1S 0.00011 -0.00559 0.00158 0.00048 0.00008 183 2S -0.00010 0.00608 -0.00220 -0.00057 0.00012 184 3S -0.00009 0.00244 -0.00065 -0.00014 -0.00230 185 4PX -0.00015 0.00272 -0.00436 -0.00050 -0.00019 186 4PY 0.00040 0.00148 0.00242 0.00017 0.00008 187 4PZ 0.00021 -0.00231 0.00126 -0.00303 -0.00005 188 5PX 0.00012 -0.00402 0.00062 -0.00016 -0.00163 189 5PY 0.00027 -0.00026 0.00234 -0.00024 -0.00026 190 5PZ -0.00030 -0.00251 -0.00103 -0.00193 -0.00002 191 12 C 1S 0.00003 -0.00043 0.00147 0.00049 0.00004 192 2S 0.00000 0.00035 -0.00177 -0.00063 0.00000 193 3S 0.00084 -0.00638 -0.00204 -0.00172 -0.00137 194 4PX 0.00049 0.00954 -0.00241 -0.00496 0.00011 195 4PY -0.00034 -0.00359 -0.00814 0.00139 0.00005 196 4PZ 0.00003 0.01271 -0.00444 -0.00197 0.00010 197 5PX 0.00055 0.00307 -0.00049 0.00066 0.00028 198 5PY -0.00027 -0.00126 -0.00286 0.00049 0.00036 199 5PZ -0.00004 0.00109 0.00065 -0.00042 0.00185 200 13 C 1S 0.00012 -0.00542 0.00111 0.00064 0.00003 201 2S -0.00037 0.00590 -0.00110 -0.00181 0.00015 202 3S -0.00146 0.00140 -0.00053 -0.00161 0.00091 203 4PX -0.00082 -0.00868 0.00207 0.00477 -0.00038 204 4PY -0.00047 -0.00595 -0.01501 0.00124 0.00000 205 4PZ -0.00097 0.02849 -0.00377 -0.00897 0.00008 206 5PX 0.00089 -0.00702 -0.00031 -0.00038 -0.00126 207 5PY -0.00016 -0.00275 -0.00459 0.00049 -0.00028 208 5PZ -0.00018 0.00359 -0.00093 -0.00051 -0.00031 209 14 H 1S -0.00005 0.00386 0.00054 -0.00008 0.00016 210 2S -0.00003 0.00152 0.00052 -0.00014 -0.00064 211 15 H 1S 0.00040 -0.01456 0.00080 -0.00416 -0.00008 212 2S 0.00010 -0.00966 0.00156 -0.00397 0.00110 213 16 H 1S 0.00032 -0.01267 0.00294 -0.00004 -0.00008 214 2S 0.00040 -0.00866 0.00075 -0.00024 0.00086 215 17 H 1S -0.00015 -0.00646 0.00172 0.00121 -0.00002 216 2S -0.00013 -0.00344 0.00178 0.00083 0.00126 217 18 H 1S 0.00021 -0.01094 0.00212 0.00425 -0.00001 218 2S 0.00023 -0.00569 0.00132 0.00356 0.00060 36 37 38 39 40 36 7D+1 0.75609 37 7D-1 -0.00019 0.75796 38 7D+2 0.00323 0.00004 0.72547 39 7D-2 -0.00039 -0.00046 0.00322 0.75531 40 8D 0 0.00003 0.00000 -0.00083 -0.00018 0.05444 41 8D+1 0.20598 0.00008 0.00082 -0.00008 0.00001 42 8D-1 0.00008 0.20576 -0.00002 -0.00041 0.00000 43 8D+2 0.00085 0.00000 0.20057 0.00083 -0.00037 44 8D-2 -0.00010 -0.00054 0.00082 0.20747 -0.00009 45 3 Ag 1S 0.00019 0.00016 -0.00038 -0.00289 -0.00090 46 2S 0.00132 0.00160 -0.02618 -0.00201 -0.00283 47 3S -0.01015 -0.01600 -0.02093 0.00074 -0.00530 48 4PX -0.00014 0.00024 0.01487 -0.01020 0.00079 49 4PY 0.00078 0.00074 0.00080 -0.01660 0.00140 50 4PZ 0.00455 0.00761 -0.00021 0.00040 -0.00011 51 5PX -0.00216 0.00008 -0.02108 0.02827 -0.00248 52 5PY -0.00298 -0.00484 -0.00700 0.03178 -0.00423 53 5PZ -0.00951 -0.01760 0.00050 0.00058 0.00039 54 6PX -0.00116 -0.00311 0.01119 -0.00173 -0.00066 55 6PY -0.00255 -0.00135 -0.00520 0.00550 -0.00122 56 6PZ 0.00092 0.00382 -0.00137 0.00028 0.00000 57 7D 0 -0.00142 -0.00220 -0.00318 0.01056 -0.00076 58 7D+1 0.00127 0.01685 0.00050 0.00010 0.00022 59 7D-1 0.01696 0.01969 -0.00072 0.00195 0.00000 60 7D+2 -0.00180 -0.00039 0.02412 0.02215 0.00010 61 7D-2 0.00032 0.00194 0.02591 -0.01415 -0.00115 62 8D 0 0.00005 -0.00004 0.00060 0.00085 0.00027 63 8D+1 -0.00099 0.00230 -0.00007 0.00040 0.00012 64 8D-1 0.00278 0.00161 -0.00024 0.00067 0.00007 65 8D+2 -0.00068 0.00063 0.00749 0.00561 0.00008 66 8D-2 -0.00038 0.00006 0.00606 -0.00309 -0.00055 67 4 Ag 1S -0.00012 0.00032 -0.00010 0.00332 -0.00078 68 2S 0.00469 -0.00180 -0.01967 0.01222 -0.00195 69 3S 0.01639 -0.02373 -0.01239 0.02256 -0.00393 70 4PX 0.00141 -0.00361 -0.01413 -0.00770 -0.00060 71 4PY -0.00304 0.00445 0.00141 0.01644 0.00093 72 4PZ -0.00351 0.00574 -0.00150 -0.00362 -0.00060 73 5PX -0.00463 0.00804 0.01898 0.02343 0.00204 74 5PY 0.00806 -0.01406 -0.01035 -0.02910 -0.00305 75 5PZ 0.00704 -0.01246 0.00425 0.00784 0.00181 76 6PX 0.00069 0.00578 -0.00078 -0.00314 0.00035 77 6PY 0.00328 -0.00168 0.00122 -0.00339 -0.00091 78 6PZ -0.00016 0.00214 0.00044 0.00036 -0.00034 79 7D 0 0.00616 -0.01024 -0.00374 -0.00882 -0.00040 80 7D+1 0.00050 -0.01296 0.00909 0.00289 0.00060 81 7D-1 -0.01354 0.01494 0.00041 -0.00995 -0.00088 82 7D+2 0.00615 -0.00236 0.02007 -0.02167 0.00063 83 7D-2 0.00352 -0.01026 -0.02338 -0.01291 0.00148 84 8D 0 0.00057 -0.00057 0.00023 -0.00105 0.00016 85 8D+1 -0.00094 -0.00153 0.00187 0.00003 -0.00007 86 8D-1 -0.00237 0.00138 0.00144 -0.00160 0.00018 87 8D+2 0.00061 0.00008 0.00699 -0.00611 0.00020 88 8D-2 0.00044 -0.00136 -0.00558 -0.00240 0.00063 89 5 Ag 1S -0.00025 -0.00001 -0.00162 -0.00037 -0.00092 90 2S -0.01007 0.00043 0.04569 -0.00607 -0.00364 91 3S -0.01030 0.00040 0.03496 -0.00865 -0.00714 92 4PX -0.00359 0.00011 0.02221 -0.00081 -0.00222 93 4PY -0.00006 0.00144 0.00031 -0.00501 -0.00001 94 4PZ -0.01107 0.00015 -0.00158 -0.00020 0.00037 95 5PX 0.00744 -0.00044 -0.03777 0.00243 0.00576 96 5PY 0.00012 -0.00742 -0.00202 -0.00444 0.00007 97 5PZ 0.02220 -0.00063 0.00413 0.00037 -0.00103 98 6PX 0.00100 0.00018 -0.00026 0.00023 0.00163 99 6PY -0.00070 0.00644 0.00300 -0.01418 -0.00043 100 6PZ -0.00437 0.00066 0.00045 -0.00019 0.00018 101 7D 0 -0.00561 0.00005 0.00922 -0.00005 -0.00085 102 7D+1 0.03506 -0.00069 0.00416 0.00006 -0.00104 103 7D-1 -0.00085 -0.01002 0.00014 -0.00185 -0.00001 104 7D+2 0.00601 -0.00021 -0.03007 0.00275 -0.00250 105 7D-2 -0.00017 -0.00259 0.00187 0.03607 -0.00016 106 8D 0 -0.00055 -0.00009 -0.00009 0.00021 0.00043 107 8D+1 0.00435 0.00001 -0.00059 0.00018 0.00000 108 8D-1 -0.00015 -0.00265 -0.00001 -0.00002 -0.00002 109 8D+2 0.00134 -0.00007 -0.00750 0.00041 -0.00100 110 8D-2 0.00004 0.00078 0.00028 0.00872 -0.00005 111 6 Ag 1S -0.00005 -0.00029 -0.00058 -0.00316 -0.00081 112 2S 0.00574 0.00170 -0.02623 -0.00274 -0.00186 113 3S 0.01763 0.02152 -0.01968 -0.00768 -0.00363 114 4PX 0.00166 0.00363 -0.01389 0.01093 -0.00085 115 4PY 0.00303 0.00398 0.00091 0.01624 -0.00115 116 4PZ -0.00440 -0.00654 -0.00107 0.00308 -0.00060 117 5PX -0.00519 -0.00753 0.01809 -0.02894 0.00244 118 5PY -0.00784 -0.01248 0.00606 -0.02818 0.00335 119 5PZ 0.00874 0.01385 0.00319 -0.00660 0.00174 120 6PX 0.00138 -0.00665 -0.00741 0.00277 0.00081 121 6PY -0.00377 -0.00031 0.00280 -0.00494 0.00075 122 6PZ -0.00040 -0.00239 0.00101 0.00005 -0.00044 123 7D 0 0.00632 0.00958 -0.00286 0.00957 -0.00061 124 7D+1 0.00210 0.01549 0.00795 -0.00394 0.00069 125 7D-1 0.01602 0.01564 -0.00156 -0.00840 0.00089 126 7D+2 0.00552 0.00111 0.02520 0.01920 0.00062 127 7D-2 -0.00433 -0.00963 0.02125 -0.01776 -0.00167 128 8D 0 0.00055 0.00055 0.00069 0.00085 0.00022 129 8D+1 -0.00084 0.00202 0.00141 -0.00034 -0.00004 130 8D-1 0.00281 0.00134 -0.00153 -0.00104 -0.00017 131 8D+2 0.00049 -0.00023 0.00779 0.00506 0.00019 132 8D-2 -0.00055 -0.00127 0.00457 -0.00358 -0.00070 133 7 Ag 1S 0.00014 -0.00027 0.00067 0.00266 -0.00089 134 2S 0.00073 -0.00111 -0.02000 0.00672 -0.00293 135 3S -0.01201 0.01870 -0.01139 0.00143 -0.00644 136 4PX -0.00038 -0.00059 0.01632 0.00598 0.00064 137 4PY -0.00098 0.00118 -0.00474 -0.01769 -0.00145 138 4PZ 0.00384 -0.00783 -0.00046 -0.00114 -0.00017 139 5PX -0.00191 0.00094 -0.02294 -0.02250 -0.00207 140 5PY 0.00353 -0.00588 0.01473 0.03521 0.00452 141 5PZ -0.00853 0.01773 0.00094 0.00138 0.00058 142 6PX -0.00040 0.00215 0.00208 0.00087 -0.00049 143 6PY 0.00319 -0.00257 0.00082 0.00607 0.00140 144 6PZ 0.00117 -0.00340 -0.00176 -0.00008 0.00006 145 7D 0 -0.00170 0.00329 -0.00541 -0.00994 -0.00077 146 7D+1 -0.00120 -0.01523 -0.00018 -0.00056 0.00009 147 7D-1 -0.01515 0.02192 0.00124 0.00300 0.00002 148 7D+2 -0.00255 0.00103 0.01640 -0.02810 0.00077 149 7D-2 0.00003 0.00282 -0.03038 -0.00677 0.00078 150 8D 0 -0.00005 0.00005 0.00049 -0.00081 0.00028 151 8D+1 -0.00143 -0.00222 -0.00019 -0.00030 0.00008 152 8D-1 -0.00231 0.00194 0.00027 0.00087 -0.00013 153 8D+2 -0.00073 -0.00051 0.00570 -0.00718 0.00033 154 8D-2 0.00063 0.00033 -0.00769 -0.00070 0.00050 155 8 N 1S -0.00004 -0.00003 0.00214 -0.00024 -0.00068 156 2S -0.00039 0.00008 -0.00348 0.00035 0.00142 157 3S 0.00136 0.00006 -0.01097 0.00188 0.00240 158 4PX 0.00022 0.00013 -0.01189 0.00094 0.00248 159 4PY 0.00006 0.00028 0.00086 0.00645 0.00008 160 4PZ 0.00170 -0.00004 0.00039 -0.00026 0.00022 161 5PX 0.00181 0.00009 -0.01274 0.00090 0.00193 162 5PY -0.00012 0.00063 0.00057 0.00376 0.00005 163 5PZ -0.01410 0.00007 -0.00209 0.00054 0.00048 164 9 C 1S -0.00056 -0.00001 -0.00043 -0.00031 -0.00001 165 2S 0.00142 0.00011 0.00044 0.00062 -0.00007 166 3S 0.01200 -0.00074 0.00210 0.00231 -0.00096 167 4PX 0.00196 -0.00009 0.00207 -0.00097 -0.00003 168 4PY 0.00006 -0.00049 -0.00106 -0.00604 0.00015 169 4PZ -0.00103 0.00011 -0.00260 0.00079 0.00011 170 5PX 0.00729 0.00010 0.00716 -0.00198 -0.00081 171 5PY 0.00055 -0.00106 -0.00006 -0.00397 -0.00009 172 5PZ -0.00503 -0.00056 -0.00118 0.00149 0.00016 173 10 C 1S 0.00025 0.00000 0.00035 0.00021 -0.00005 174 2S -0.00066 -0.00002 -0.00102 -0.00061 0.00016 175 3S -0.00110 0.00009 0.00145 -0.00154 0.00000 176 4PX -0.00123 0.00000 -0.00255 -0.00074 0.00034 177 4PY 0.00038 -0.00004 0.00033 -0.00132 0.00002 178 4PZ -0.00013 -0.00001 0.00029 -0.00003 -0.00052 179 5PX 0.00173 0.00075 -0.00111 -0.00120 0.00045 180 5PY -0.00069 0.00012 -0.00119 -0.00238 0.00015 181 5PZ 0.00367 0.00055 0.00339 -0.00100 -0.00051 182 11 C 1S 0.00002 -0.00001 0.00005 -0.00006 -0.00019 183 2S 0.00006 -0.00003 -0.00055 0.00013 0.00034 184 3S -0.00076 0.00055 0.00192 -0.00016 -0.00024 185 4PX -0.00006 0.00000 -0.00006 -0.00022 0.00052 186 4PY 0.00005 0.00044 0.00092 0.00626 -0.00004 187 4PZ 0.00035 -0.00006 -0.00004 -0.00092 0.00002 188 5PX -0.00009 -0.00026 0.00247 0.00029 -0.00063 189 5PY 0.00090 0.00039 0.00146 0.00690 -0.00010 190 5PZ 0.00328 0.00046 0.00018 -0.00131 0.00004 191 12 C 1S -0.00022 0.00000 0.00025 -0.00001 -0.00010 192 2S 0.00082 -0.00002 -0.00075 0.00006 0.00026 193 3S -0.00295 0.00010 0.00244 -0.00069 -0.00003 194 4PX 0.00116 -0.00001 -0.00201 -0.00014 0.00044 195 4PY -0.00017 -0.00019 -0.00076 -0.00460 -0.00007 196 4PZ 0.00005 0.00002 -0.00021 0.00044 0.00045 197 5PX -0.00275 -0.00031 -0.00104 -0.00021 0.00033 198 5PY 0.00031 -0.00024 -0.00103 -0.00552 0.00007 199 5PZ 0.00493 0.00013 -0.00161 -0.00025 0.00044 200 13 C 1S 0.00054 -0.00001 -0.00021 -0.00002 0.00000 201 2S -0.00150 -0.00001 0.00004 0.00002 -0.00012 202 3S -0.01019 0.00042 -0.00226 0.00121 -0.00003 203 4PX -0.00238 0.00005 0.00132 0.00003 -0.00029 204 4PY -0.00010 -0.00022 -0.00036 -0.00316 -0.00011 205 4PZ -0.00099 0.00001 0.00221 -0.00052 -0.00023 206 5PX -0.01126 -0.00027 0.00529 -0.00038 -0.00054 207 5PY -0.00049 -0.00047 -0.00028 -0.00104 -0.00012 208 5PZ -0.00494 -0.00015 -0.00072 0.00033 0.00003 209 14 H 1S 0.00001 -0.00001 -0.00037 -0.00020 -0.00007 210 2S -0.00003 -0.00020 0.00072 -0.00017 -0.00040 211 15 H 1S 0.00036 -0.00005 0.00061 -0.00048 -0.00012 212 2S -0.00117 0.00039 -0.00138 -0.00100 0.00008 213 16 H 1S 0.00010 -0.00001 0.00080 0.00001 -0.00028 214 2S -0.00029 -0.00009 -0.00077 0.00033 -0.00005 215 17 H 1S -0.00012 -0.00001 0.00067 -0.00019 -0.00024 216 2S 0.00130 -0.00003 -0.00063 -0.00072 0.00002 217 18 H 1S -0.00030 -0.00002 0.00071 0.00010 -0.00018 218 2S 0.00199 0.00003 -0.00113 -0.00012 -0.00004 41 42 43 44 45 41 8D+1 0.05627 42 8D-1 0.00006 0.05600 43 8D+2 0.00021 -0.00001 0.05568 44 8D-2 -0.00002 -0.00023 0.00022 0.05719 45 3 Ag 1S 0.00000 -0.00015 -0.00133 0.00148 0.98754 46 2S 0.00036 0.00089 -0.00686 -0.00256 -0.00863 47 3S -0.00284 -0.00451 -0.00587 -0.00111 0.00300 48 4PX 0.00010 0.00003 0.00275 -0.00209 0.00033 49 4PY 0.00017 0.00017 -0.00057 -0.00258 -0.00138 50 4PZ 0.00102 0.00163 0.00002 -0.00005 0.00000 51 5PX -0.00069 -0.00001 -0.00550 0.00839 -0.00417 52 5PY -0.00080 -0.00142 -0.00181 0.00868 -0.00896 53 5PZ -0.00260 -0.00483 0.00016 0.00024 -0.00053 54 6PX -0.00030 -0.00097 0.00334 -0.00019 -0.00102 55 6PY -0.00074 -0.00040 -0.00146 0.00150 0.00163 56 6PZ 0.00035 0.00114 -0.00042 0.00010 0.00069 57 7D 0 -0.00022 -0.00014 0.00067 0.00075 -0.00131 58 7D+1 -0.00114 0.00186 0.00007 -0.00008 0.00023 59 7D-1 0.00231 0.00118 -0.00009 0.00040 0.00002 60 7D+2 -0.00072 0.00064 0.00740 0.00436 0.00124 61 7D-2 -0.00022 -0.00020 0.00486 -0.00039 -0.00009 62 8D 0 0.00006 0.00011 0.00059 -0.00033 0.00263 63 8D+1 -0.00069 -0.00017 -0.00003 0.00008 -0.00014 64 8D-1 0.00009 -0.00076 -0.00004 0.00015 0.00001 65 8D+2 -0.00025 0.00039 0.00224 0.00106 0.00125 66 8D-2 -0.00019 -0.00019 0.00100 0.00009 -0.00011 67 4 Ag 1S 0.00035 -0.00072 -0.00115 -0.00096 0.00012 68 2S 0.00107 -0.00040 -0.00492 0.00539 -0.00250 69 3S 0.00448 -0.00684 -0.00295 0.00785 -0.00587 70 4PX 0.00014 -0.00067 -0.00275 -0.00140 0.00108 71 4PY -0.00057 0.00061 -0.00035 0.00273 -0.00008 72 4PZ -0.00082 0.00135 -0.00018 -0.00056 0.00006 73 5PX -0.00125 0.00208 0.00493 0.00693 -0.00468 74 5PY 0.00218 -0.00379 -0.00283 -0.00801 -0.00111 75 5PZ 0.00195 -0.00346 0.00117 0.00220 0.00002 76 6PX 0.00021 0.00168 -0.00022 -0.00075 0.00156 77 6PY 0.00090 -0.00044 0.00046 -0.00093 -0.00048 78 6PZ -0.00013 0.00065 0.00014 0.00007 -0.00043 79 7D 0 0.00055 -0.00049 0.00018 -0.00082 0.00047 80 7D+1 -0.00118 -0.00126 0.00109 -0.00017 -0.00011 81 7D-1 -0.00166 0.00095 0.00115 -0.00097 -0.00001 82 7D+2 0.00063 0.00005 0.00633 -0.00457 -0.00048 83 7D-2 0.00039 -0.00099 -0.00456 0.00027 0.00186 84 8D 0 -0.00017 0.00050 0.00039 0.00012 -0.00072 85 8D+1 -0.00062 0.00024 0.00012 -0.00025 0.00042 86 8D-1 -0.00005 -0.00052 0.00069 0.00004 0.00017 87 8D+2 -0.00015 0.00021 0.00214 -0.00130 0.00192 88 8D-2 -0.00003 0.00014 -0.00100 0.00038 0.00034 89 5 Ag 1S -0.00037 0.00001 0.00250 -0.00020 0.00130 90 2S -0.00310 0.00013 0.01254 -0.00178 -0.00041 91 3S -0.00295 0.00008 0.00964 -0.00244 0.00215 92 4PX -0.00067 0.00003 0.00394 -0.00006 -0.00043 93 4PY 0.00000 0.00049 0.00011 -0.00001 -0.00065 94 4PZ -0.00242 0.00002 -0.00029 -0.00007 0.00007 95 5PX 0.00208 -0.00011 -0.01031 0.00061 -0.00138 96 5PY 0.00001 -0.00210 -0.00069 -0.00242 0.00024 97 5PZ 0.00611 -0.00017 0.00115 0.00014 0.00025 98 6PX 0.00028 0.00007 -0.00003 0.00005 -0.00062 99 6PY -0.00017 0.00203 0.00087 -0.00392 0.00125 100 6PZ -0.00129 0.00019 0.00006 -0.00005 0.00068 101 7D 0 -0.00040 -0.00006 -0.00045 0.00011 -0.00018 102 7D+1 0.00358 -0.00008 -0.00030 0.00014 -0.00027 103 7D-1 -0.00026 -0.00246 -0.00003 -0.00069 -0.00016 104 7D+2 0.00161 -0.00018 -0.00330 0.00095 -0.00052 105 7D-2 0.00000 0.00045 0.00055 0.00934 -0.00085 106 8D 0 0.00018 -0.00004 -0.00080 0.00009 -0.00033 107 8D+1 -0.00051 0.00003 -0.00056 0.00009 -0.00024 108 8D-1 -0.00005 -0.00064 -0.00002 -0.00006 -0.00026 109 8D+2 0.00037 -0.00005 -0.00072 0.00016 0.00008 110 8D-2 0.00002 0.00055 0.00010 0.00221 -0.00003 111 6 Ag 1S 0.00037 0.00065 -0.00118 0.00121 0.00126 112 2S 0.00122 0.00036 -0.00691 -0.00239 0.00126 113 3S 0.00480 0.00622 -0.00530 -0.00348 0.00355 114 4PX 0.00023 0.00068 -0.00252 0.00224 -0.00054 115 4PY 0.00057 0.00060 0.00068 0.00261 -0.00012 116 4PZ -0.00101 -0.00150 -0.00013 0.00043 0.00000 117 5PX -0.00144 -0.00191 0.00439 -0.00855 0.00030 118 5PY -0.00212 -0.00340 0.00166 -0.00760 -0.00056 119 5PZ 0.00243 0.00383 0.00087 -0.00180 -0.00015 120 6PX 0.00037 -0.00195 -0.00214 0.00067 -0.00060 121 6PY -0.00106 -0.00006 0.00069 -0.00132 0.00017 122 6PZ -0.00020 -0.00071 0.00031 0.00006 -0.00080 123 7D 0 0.00065 0.00059 0.00033 0.00079 -0.00092 124 7D+1 -0.00110 0.00176 0.00104 0.00004 0.00016 125 7D-1 0.00217 0.00111 -0.00130 -0.00073 0.00037 126 7D+2 0.00064 -0.00025 0.00765 0.00407 0.00033 127 7D-2 -0.00057 -0.00097 0.00417 -0.00049 0.00004 128 8D 0 -0.00015 -0.00042 0.00049 -0.00023 -0.00021 129 8D+1 -0.00070 -0.00017 0.00006 0.00022 0.00000 130 8D-1 0.00013 -0.00054 -0.00067 0.00014 0.00009 131 8D+2 -0.00013 -0.00021 0.00233 0.00106 0.00023 132 8D-2 0.00002 0.00012 0.00078 0.00022 -0.00018 133 7 Ag 1S 0.00000 0.00019 -0.00147 -0.00125 0.00116 134 2S 0.00016 -0.00070 -0.00407 0.00394 -0.00345 135 3S -0.00336 0.00524 -0.00269 0.00177 0.00135 136 4PX 0.00004 -0.00010 0.00333 0.00133 -0.00023 137 4PY -0.00022 0.00025 -0.00011 -0.00298 -0.00023 138 4PZ 0.00083 -0.00169 -0.00003 -0.00014 0.00002 139 5PX -0.00065 0.00029 -0.00619 -0.00677 0.00024 140 5PY 0.00097 -0.00171 0.00394 0.00974 -0.00296 141 5PZ -0.00234 0.00486 0.00028 0.00035 -0.00020 142 6PX -0.00005 0.00069 0.00055 -0.00006 0.00146 143 6PY 0.00091 -0.00074 0.00024 0.00170 -0.00099 144 6PZ 0.00042 -0.00104 -0.00054 -0.00003 0.00020 145 7D 0 -0.00028 0.00017 0.00027 -0.00069 -0.00028 146 7D+1 -0.00143 -0.00194 0.00003 0.00005 0.00015 147 7D-1 -0.00193 0.00130 -0.00006 0.00059 0.00013 148 7D+2 -0.00073 -0.00076 0.00668 -0.00552 0.00102 149 7D-2 0.00043 0.00012 -0.00577 0.00049 0.00006 150 8D 0 0.00004 -0.00019 0.00060 0.00031 -0.00043 151 8D+1 -0.00070 0.00004 -0.00002 -0.00003 -0.00004 152 8D-1 0.00001 -0.00081 -0.00004 0.00018 0.00007 153 8D+2 -0.00021 -0.00044 0.00215 -0.00135 -0.00020 154 8D-2 0.00029 -0.00010 -0.00137 0.00043 0.00004 155 8 N 1S -0.00015 0.00000 0.00127 -0.00008 0.00015 156 2S 0.00030 0.00000 -0.00293 0.00017 -0.00038 157 3S 0.00076 -0.00002 -0.00539 0.00062 -0.00020 158 4PX 0.00066 -0.00001 -0.00707 0.00042 -0.00070 159 4PY 0.00002 0.00001 0.00004 0.00186 -0.00022 160 4PZ -0.00103 0.00002 -0.00034 -0.00004 -0.00008 161 5PX 0.00089 -0.00001 -0.00571 0.00037 0.00049 162 5PY -0.00001 0.00014 0.00007 0.00119 0.00026 163 5PZ -0.00354 0.00000 -0.00046 0.00015 -0.00010 164 9 C 1S -0.00004 -0.00001 -0.00013 -0.00009 0.00000 165 2S 0.00008 0.00005 0.00030 0.00018 -0.00018 166 3S 0.00234 -0.00020 0.00079 0.00078 0.00063 167 4PX -0.00053 0.00000 0.00055 -0.00033 0.00055 168 4PY 0.00002 -0.00005 -0.00068 -0.00231 0.00092 169 4PZ 0.00044 0.00001 -0.00101 0.00021 0.00011 170 5PX 0.00200 0.00005 0.00178 -0.00066 0.00003 171 5PY 0.00005 -0.00025 -0.00013 -0.00143 0.00096 172 5PZ -0.00121 -0.00016 -0.00014 0.00033 -0.00041 173 10 C 1S -0.00010 0.00000 0.00037 0.00007 0.00010 174 2S 0.00013 -0.00001 -0.00069 -0.00018 -0.00008 175 3S 0.00025 0.00003 -0.00036 -0.00048 -0.00028 176 4PX 0.00038 0.00001 -0.00121 -0.00030 -0.00037 177 4PY -0.00005 0.00004 0.00005 -0.00045 -0.00008 178 4PZ -0.00002 0.00002 0.00065 -0.00003 -0.00010 179 5PX 0.00084 0.00022 -0.00084 -0.00041 -0.00066 180 5PY -0.00024 0.00007 -0.00033 -0.00076 -0.00036 181 5PZ 0.00095 0.00015 0.00080 -0.00016 0.00037 182 11 C 1S -0.00003 0.00001 0.00030 -0.00001 -0.00001 183 2S 0.00005 -0.00002 -0.00052 0.00003 0.00005 184 3S -0.00014 0.00014 -0.00001 0.00000 -0.00014 185 4PX 0.00011 -0.00001 -0.00092 -0.00007 0.00015 186 4PY -0.00002 0.00009 0.00035 0.00220 -0.00122 187 4PZ -0.00015 -0.00003 -0.00007 -0.00024 0.00033 188 5PX -0.00010 -0.00008 0.00093 0.00010 0.00052 189 5PY 0.00025 0.00006 0.00046 0.00233 -0.00062 190 5PZ 0.00093 0.00014 0.00004 -0.00044 -0.00021 191 12 C 1S 0.00006 0.00000 0.00038 0.00000 0.00008 192 2S -0.00001 0.00000 -0.00074 0.00002 -0.00008 193 3S -0.00109 0.00004 -0.00026 -0.00022 -0.00059 194 4PX -0.00028 0.00000 -0.00136 0.00001 -0.00009 195 4PY 0.00002 -0.00003 -0.00015 -0.00147 0.00017 196 4PZ 0.00011 0.00000 -0.00061 0.00009 0.00003 197 5PX -0.00092 -0.00009 -0.00085 -0.00004 0.00001 198 5PY 0.00010 -0.00004 -0.00025 -0.00173 -0.00013 199 5PZ 0.00122 0.00004 -0.00034 -0.00005 0.00016 200 13 C 1S 0.00012 0.00000 -0.00013 0.00001 -0.00005 201 2S -0.00027 -0.00001 0.00032 -0.00001 0.00010 202 3S -0.00207 0.00008 0.00003 0.00035 0.00031 203 4PX 0.00038 0.00000 0.00095 -0.00003 0.00013 204 4PY 0.00008 -0.00004 -0.00002 -0.00133 0.00069 205 4PZ 0.00044 -0.00001 0.00133 -0.00018 0.00016 206 5PX -0.00310 -0.00008 0.00134 -0.00011 -0.00003 207 5PY -0.00010 -0.00012 -0.00006 -0.00048 0.00069 208 5PZ -0.00107 -0.00005 -0.00032 0.00008 0.00010 209 14 H 1S -0.00003 0.00000 0.00010 -0.00007 -0.00006 210 2S -0.00007 -0.00005 0.00050 -0.00006 0.00025 211 15 H 1S 0.00002 0.00000 0.00037 -0.00022 0.00030 212 2S -0.00028 0.00011 0.00002 -0.00028 0.00060 213 16 H 1S -0.00006 0.00000 0.00051 0.00001 0.00006 214 2S -0.00021 -0.00001 0.00020 0.00001 -0.00029 215 17 H 1S 0.00000 0.00000 0.00049 -0.00006 0.00001 216 2S 0.00035 0.00000 0.00028 -0.00021 0.00023 217 18 H 1S -0.00017 0.00000 0.00044 0.00002 0.00009 218 2S 0.00041 0.00003 0.00005 -0.00008 0.00010 46 47 48 49 50 46 2S 0.26897 47 3S 0.11630 0.09637 48 4PX 0.00366 0.00504 1.00222 49 4PY -0.02150 -0.01347 -0.00026 1.00059 50 4PZ -0.00035 -0.00124 0.00025 0.00004 0.99811 51 5PX -0.02704 -0.01960 -0.00745 0.00195 -0.00087 52 5PY 0.01032 0.01079 0.00072 -0.00219 -0.00032 53 5PZ -0.00135 0.00000 -0.00088 -0.00002 0.00534 54 6PX -0.02023 -0.01149 -0.00017 0.00047 -0.00029 55 6PY -0.00455 0.00585 -0.00186 -0.00153 -0.00031 56 6PZ -0.00438 -0.00184 0.00010 0.00022 -0.00166 57 7D 0 0.02237 0.10251 -0.00112 0.00031 -0.00008 58 7D+1 -0.00011 0.00816 0.00008 0.00043 0.00050 59 7D-1 -0.00001 0.00259 0.00012 0.00001 0.00018 60 7D+2 0.01221 0.01413 0.00166 0.00034 -0.00011 61 7D-2 0.00194 0.02678 0.00066 -0.00007 0.00037 62 8D 0 0.00301 0.02638 0.00012 0.00076 0.00009 63 8D+1 0.00028 0.00284 -0.00023 0.00013 0.00017 64 8D-1 -0.00016 0.00072 0.00007 0.00001 0.00091 65 8D+2 0.00217 0.00340 -0.00045 0.00000 -0.00012 66 8D-2 0.00095 0.00791 0.00035 0.00010 0.00012 67 4 Ag 1S -0.00284 -0.00545 -0.00126 0.00001 -0.00011 68 2S 0.01070 -0.04881 -0.02823 -0.00101 -0.00194 69 3S -0.03821 -0.05648 -0.01445 -0.00049 -0.00079 70 4PX 0.02634 0.01147 0.00250 -0.00177 0.00025 71 4PY -0.00294 -0.00068 0.00103 -0.00047 0.00010 72 4PZ 0.00220 -0.00074 -0.00019 -0.00006 -0.00020 73 5PX -0.05067 -0.02169 -0.00759 0.00294 -0.00060 74 5PY 0.00536 0.00614 -0.00062 0.00016 -0.00010 75 5PZ -0.00414 0.00017 -0.00019 0.00017 -0.00018 76 6PX -0.00924 -0.00538 -0.00001 -0.00049 0.00005 77 6PY 0.00340 0.00041 0.00179 -0.00064 0.00016 78 6PZ 0.00584 0.00248 -0.00020 -0.00041 0.00047 79 7D 0 -0.00219 -0.04442 0.00853 -0.00052 0.00276 80 7D+1 -0.00014 -0.00516 -0.00597 0.00060 0.00694 81 7D-1 0.00228 0.00925 -0.00106 0.00173 -0.00013 82 7D+2 0.01308 0.05044 -0.01772 0.00303 -0.00327 83 7D-2 0.01975 0.03256 0.00159 0.00842 0.00003 84 8D 0 -0.00059 -0.01179 0.00170 -0.00021 0.00063 85 8D+1 -0.00063 -0.00188 -0.00109 0.00017 0.00173 86 8D-1 0.00074 0.00326 -0.00002 0.00042 -0.00005 87 8D+2 0.00303 0.01431 -0.00270 0.00083 -0.00057 88 8D-2 0.00735 0.00971 0.00041 0.00184 0.00001 89 5 Ag 1S -0.00102 0.00041 0.00033 0.00049 -0.00001 90 2S -0.02879 -0.00711 -0.00829 0.00531 -0.00053 91 3S 0.00824 0.00813 0.00469 0.00123 0.00015 92 4PX 0.00187 -0.00208 -0.00053 -0.00066 -0.00004 93 4PY -0.00549 -0.01421 -0.00423 0.00053 -0.00041 94 4PZ 0.00060 0.00107 0.00038 -0.00012 -0.00007 95 5PX -0.00345 0.00184 -0.00132 0.00057 -0.00008 96 5PY 0.01866 0.02481 0.00757 -0.00105 0.00064 97 5PZ -0.00085 -0.00047 -0.00005 0.00025 0.00025 98 6PX -0.00990 -0.00499 -0.00156 0.00133 0.00005 99 6PY -0.01460 -0.01048 0.00087 0.00089 0.00038 100 6PZ -0.00338 -0.00082 0.00007 0.00063 0.00007 101 7D 0 0.00333 0.01583 0.00015 -0.00044 -0.00039 102 7D+1 -0.00015 0.00286 0.00003 -0.00009 0.00080 103 7D-1 -0.00141 -0.02460 -0.00213 0.00076 -0.00004 104 7D+2 -0.00636 0.01167 -0.00287 0.00161 -0.00017 105 7D-2 -0.00956 -0.01913 0.00012 -0.00211 0.00021 106 8D 0 0.00259 0.00479 -0.00007 -0.00038 -0.00007 107 8D+1 0.00065 0.00106 -0.00016 -0.00015 0.00012 108 8D-1 0.00006 -0.00709 -0.00074 0.00006 -0.00007 109 8D+2 -0.00343 0.00262 -0.00057 0.00064 0.00001 110 8D-2 -0.00441 -0.00611 0.00051 -0.00051 0.00016 111 6 Ag 1S 0.00106 0.00613 0.00061 0.00021 0.00009 112 2S -0.01143 0.03407 0.01073 -0.00066 0.00144 113 3S 0.04051 0.03395 0.00731 -0.00079 0.00182 114 4PX -0.00790 -0.00660 -0.00136 -0.00122 -0.00002 115 4PY 0.00063 0.00015 -0.00088 -0.00033 0.00006 116 4PZ -0.00053 0.00193 0.00000 -0.00012 -0.00009 117 5PX 0.01572 0.01638 0.00390 0.00258 -0.00006 118 5PY -0.00028 0.00225 0.00278 0.00079 -0.00042 119 5PZ 0.00158 -0.00101 0.00028 0.00025 0.00021 120 6PX 0.01382 0.01160 0.00074 -0.00121 -0.00029 121 6PY -0.00958 -0.00251 0.00126 0.00136 0.00010 122 6PZ -0.00040 -0.00104 -0.00018 -0.00046 -0.00003 123 7D 0 -0.00184 0.01180 -0.00163 -0.00127 0.00039 124 7D+1 0.00047 0.01820 0.00069 0.00062 0.00046 125 7D-1 -0.00131 0.00771 0.00022 0.00053 0.00057 126 7D+2 0.00928 -0.00082 -0.00081 0.00045 0.00006 127 7D-2 -0.01628 0.00165 0.00111 0.00221 -0.00032 128 8D 0 0.00058 0.00336 -0.00040 -0.00013 -0.00006 129 8D+1 -0.00001 0.00541 0.00001 0.00010 0.00004 130 8D-1 -0.00102 0.00254 0.00014 -0.00006 0.00009 131 8D+2 0.00295 -0.00054 -0.00038 0.00039 -0.00007 132 8D-2 -0.00443 0.00078 -0.00003 0.00019 0.00004 133 7 Ag 1S -0.00354 0.00171 -0.00029 0.00029 -0.00002 134 2S -0.08840 -0.05643 -0.00455 -0.00729 -0.00040 135 3S -0.05978 -0.04181 -0.00637 0.00263 -0.00018 136 4PX -0.00240 -0.00620 -0.00078 -0.00021 -0.00019 137 4PY 0.00916 -0.00154 0.00042 -0.00112 -0.00001 138 4PZ 0.00042 0.00058 -0.00005 0.00002 -0.00013 139 5PX 0.01019 0.01344 0.00288 0.00102 0.00039 140 5PY -0.02629 -0.01163 -0.00131 -0.00045 -0.00015 141 5PZ -0.00058 -0.00031 0.00012 -0.00005 0.00039 142 6PX 0.02047 0.01561 0.00109 -0.00160 0.00012 143 6PY -0.00558 -0.00367 -0.00071 -0.00105 -0.00015 144 6PZ -0.00011 0.00092 -0.00003 0.00010 -0.00006 145 7D 0 0.00844 0.01358 0.00077 -0.00042 0.00008 146 7D+1 0.00099 -0.02167 -0.00022 0.00006 0.00004 147 7D-1 -0.00036 0.00379 0.00009 -0.00002 0.00092 148 7D+2 0.01910 0.00334 -0.00105 0.00214 -0.00019 149 7D-2 -0.00107 0.00095 -0.00277 0.00042 0.00014 150 8D 0 0.00406 0.00441 0.00019 -0.00034 0.00001 151 8D+1 0.00015 -0.00649 -0.00009 -0.00001 -0.00004 152 8D-1 -0.00034 0.00096 0.00000 0.00000 0.00009 153 8D+2 0.00725 0.00177 -0.00014 0.00003 -0.00008 154 8D-2 0.00051 0.00092 -0.00065 0.00011 0.00002 155 8 N 1S 0.00544 -0.00197 -0.00046 -0.00054 0.00001 156 2S -0.01246 0.00336 0.00118 0.00122 -0.00003 157 3S -0.02320 0.00247 0.00033 0.00280 0.00001 158 4PX -0.02447 0.00428 0.00374 0.00136 -0.00009 159 4PY -0.01091 0.00069 -0.00247 0.00103 -0.00007 160 4PZ 0.00092 0.00207 0.00004 0.00004 -0.00011 161 5PX -0.02851 -0.00121 0.00174 0.00217 -0.00005 162 5PY -0.01031 -0.00346 -0.00214 0.00046 -0.00007 163 5PZ -0.00112 -0.00016 -0.00013 -0.00005 0.00064 164 9 C 1S 0.00104 0.00204 0.00029 -0.00003 0.00005 165 2S -0.00269 -0.00243 -0.00063 0.00002 -0.00017 166 3S -0.01104 -0.00580 -0.00195 0.00097 -0.00037 167 4PX 0.00342 -0.00254 -0.00081 0.00061 -0.00011 168 4PY 0.02471 0.02183 0.00204 0.00075 0.00023 169 4PZ -0.00801 -0.00401 0.00034 0.00057 0.00000 170 5PX 0.01084 0.00393 0.00172 -0.00055 -0.00045 171 5PY 0.01451 0.01073 0.00114 0.00071 0.00027 172 5PZ 0.00267 0.00148 -0.00018 0.00019 0.00020 173 10 C 1S 0.00009 -0.00153 -0.00027 0.00002 -0.00001 174 2S -0.00062 0.00153 0.00048 0.00005 0.00005 175 3S 0.00601 0.00567 0.00243 -0.00054 0.00000 176 4PX -0.00088 0.00698 0.00148 -0.00016 0.00007 177 4PY 0.00366 0.00460 0.00036 -0.00032 -0.00002 178 4PZ -0.00011 0.00421 -0.00004 0.00003 -0.00001 179 5PX -0.00034 0.00222 0.00176 -0.00014 -0.00033 180 5PY 0.00423 0.00366 0.00063 -0.00029 -0.00002 181 5PZ -0.00541 -0.00301 -0.00023 0.00011 -0.00035 182 11 C 1S 0.00069 0.00152 0.00002 -0.00008 0.00000 183 2S -0.00160 -0.00249 -0.00012 0.00022 0.00002 184 3S -0.00951 -0.00341 0.00048 0.00043 -0.00027 185 4PX -0.00077 -0.00236 -0.00003 0.00026 0.00000 186 4PY -0.02216 -0.01445 -0.00181 -0.00059 -0.00021 187 4PZ 0.00355 -0.00191 0.00023 0.00007 0.00003 188 5PX 0.00116 -0.00125 -0.00106 0.00019 0.00009 189 5PY -0.02047 -0.01325 -0.00214 0.00001 -0.00027 190 5PZ 0.00224 0.00073 0.00041 0.00006 -0.00028 191 12 C 1S 0.00060 -0.00127 -0.00019 0.00000 0.00002 192 2S -0.00216 0.00179 0.00029 0.00011 -0.00006 193 3S 0.00386 0.00465 0.00229 -0.00038 0.00003 194 4PX -0.00251 0.00006 0.00124 -0.00009 -0.00009 195 4PY 0.00972 0.00441 0.00153 -0.00034 0.00010 196 4PZ -0.00078 -0.00162 -0.00008 0.00000 -0.00002 197 5PX -0.00017 0.00196 0.00130 -0.00018 0.00017 198 5PY 0.01020 0.00580 0.00171 -0.00039 0.00025 199 5PZ 0.00282 -0.00138 -0.00056 -0.00007 -0.00013 200 13 C 1S 0.00003 0.00151 0.00022 -0.00004 -0.00004 201 2S -0.00031 -0.00315 -0.00052 0.00013 0.00014 202 3S -0.01041 -0.00623 -0.00173 0.00090 0.00042 203 4PX -0.00102 -0.00301 -0.00112 0.00055 0.00017 204 4PY 0.01951 0.01131 0.00122 0.00057 0.00017 205 4PZ 0.00737 0.00051 -0.00041 -0.00074 0.00006 206 5PX 0.00750 0.00246 0.00127 -0.00065 0.00052 207 5PY 0.00864 0.00392 0.00039 0.00060 -0.00016 208 5PZ -0.00307 0.00107 0.00086 -0.00031 0.00005 209 14 H 1S 0.00061 0.00123 0.00028 -0.00011 0.00000 210 2S 0.00297 0.00159 -0.00010 -0.00014 0.00009 211 15 H 1S 0.00272 -0.00143 -0.00028 0.00009 -0.00004 212 2S 0.00225 -0.00317 -0.00091 -0.00035 0.00020 213 16 H 1S 0.00118 0.00073 -0.00031 -0.00003 -0.00001 214 2S 0.00555 0.00239 -0.00005 -0.00026 0.00005 215 17 H 1S 0.00178 0.00135 -0.00020 -0.00007 0.00001 216 2S 0.00567 0.00077 -0.00034 -0.00033 0.00005 217 18 H 1S 0.00044 -0.00211 -0.00057 0.00011 0.00007 218 2S 0.00384 0.00015 -0.00046 -0.00046 -0.00020 51 52 53 54 55 51 5PX 0.02460 52 5PY -0.00069 0.01029 53 5PZ 0.00163 0.00039 0.00235 54 6PX 0.00834 -0.00010 0.00059 0.01852 55 6PY -0.00006 0.00281 0.00030 -0.00567 0.00596 56 6PZ 0.00045 -0.00017 0.00041 0.00153 -0.00060 57 7D 0 0.01357 0.02791 0.00166 0.01247 0.03055 58 7D+1 -0.00408 0.00221 -0.00445 -0.02852 0.01638 59 7D-1 0.00071 0.00122 -0.00718 0.01593 -0.00703 60 7D+2 -0.02586 0.02367 -0.00224 -0.02612 0.02390 61 7D-2 -0.02906 -0.00057 0.00108 -0.02626 0.00961 62 8D 0 0.00377 0.00735 0.00046 0.00356 0.00849 63 8D+1 -0.00109 0.00072 -0.00111 -0.00838 0.00486 64 8D-1 0.00022 0.00040 -0.00173 0.00467 -0.00208 65 8D+2 -0.00697 0.00642 -0.00064 -0.00705 0.00668 66 8D-2 -0.00826 -0.00021 0.00031 -0.00758 0.00264 67 4 Ag 1S 0.00561 -0.00141 0.00043 -0.00132 0.00031 68 2S 0.05585 0.00144 0.00430 0.01592 -0.00040 69 3S 0.02959 0.00494 0.00137 0.01131 -0.00076 70 4PX -0.00768 0.00190 -0.00063 -0.00162 -0.00106 71 4PY -0.00102 0.00053 -0.00024 0.00165 -0.00039 72 4PZ 0.00003 -0.00025 -0.00016 -0.00039 -0.00005 73 5PX 0.01469 -0.00094 0.00119 0.00868 -0.00003 74 5PY -0.00218 -0.00086 -0.00014 -0.00226 -0.00006 75 5PZ 0.00093 0.00047 0.00013 0.00118 0.00034 76 6PX 0.00680 0.00084 0.00058 0.01190 -0.00437 77 6PY -0.00070 0.00059 -0.00038 0.00520 -0.00353 78 6PZ 0.00024 0.00035 -0.00033 -0.00108 0.00049 79 7D 0 -0.02505 0.00181 -0.00776 -0.02057 -0.00232 80 7D+1 0.01708 -0.00586 -0.01919 0.02775 -0.01701 81 7D-1 0.00176 0.00020 -0.00109 0.01578 -0.00830 82 7D+2 0.04825 0.00005 0.00867 -0.00309 0.00398 83 7D-2 0.00223 -0.01394 -0.00124 0.00957 0.00808 84 8D 0 -0.00740 0.00055 -0.00221 -0.00585 -0.00063 85 8D+1 0.00478 -0.00173 -0.00545 0.00812 -0.00500 86 8D-1 0.00022 0.00010 -0.00030 0.00466 -0.00245 87 8D+2 0.01300 -0.00002 0.00239 -0.00123 0.00125 88 8D-2 0.00048 -0.00388 -0.00036 0.00273 0.00207 89 5 Ag 1S 0.00238 -0.00012 0.00027 -0.00208 0.00172 90 2S 0.01808 -0.00816 0.00132 0.00336 0.00104 91 3S 0.00030 -0.00206 0.00076 0.00384 0.00096 92 4PX -0.00025 0.00024 -0.00007 0.00081 -0.00037 93 4PY 0.00814 -0.00043 0.00083 0.00533 -0.00147 94 4PZ -0.00060 0.00037 0.00024 -0.00035 0.00019 95 5PX 0.00066 -0.00034 0.00003 -0.00086 -0.00025 96 5PY -0.01924 -0.00058 -0.00190 -0.00823 -0.00157 97 5PZ 0.00090 -0.00047 -0.00040 0.00064 0.00021 98 6PX 0.00073 -0.00152 -0.00022 -0.00061 -0.00025 99 6PY 0.00221 -0.00051 -0.00027 0.01208 -0.00504 100 6PZ -0.00040 -0.00062 -0.00006 -0.00068 0.00041 101 7D 0 0.00123 -0.00043 -0.00013 -0.00200 0.00547 102 7D+1 -0.00076 0.00018 0.00119 -0.00252 0.00276 103 7D-1 0.00066 -0.00374 0.00134 -0.02994 0.01220 104 7D+2 0.00541 0.00126 0.00017 0.01131 -0.00566 105 7D-2 -0.00374 0.00158 0.00041 -0.01235 0.00279 106 8D 0 0.00002 0.00021 -0.00012 -0.00067 0.00145 107 8D+1 -0.00017 0.00021 0.00040 -0.00080 0.00078 108 8D-1 0.00024 -0.00100 0.00043 -0.00883 0.00355 109 8D+2 0.00151 0.00015 -0.00002 0.00320 -0.00158 110 8D-2 -0.00141 0.00046 0.00003 -0.00350 0.00091 111 6 Ag 1S -0.00060 0.00090 -0.00009 -0.00079 0.00133 112 2S -0.02403 -0.00002 -0.00297 -0.01461 0.00258 113 3S -0.01845 -0.00184 -0.00197 -0.01661 0.00159 114 4PX 0.00355 0.00337 0.00010 0.00185 0.00077 115 4PY 0.00210 0.00077 -0.00023 -0.00009 0.00002 116 4PZ 0.00035 0.00076 0.00027 0.00005 0.00037 117 5PX -0.00864 -0.00613 -0.00049 -0.00553 -0.00091 118 5PY -0.00512 -0.00054 0.00014 0.00036 -0.00068 119 5PZ -0.00074 -0.00066 -0.00046 -0.00003 -0.00048 120 6PX -0.00438 0.00072 0.00014 -0.00915 0.00324 121 6PY -0.00088 -0.00185 -0.00039 0.00369 -0.00220 122 6PZ 0.00070 0.00071 0.00009 0.00218 -0.00071 123 7D 0 0.00360 0.00341 -0.00068 0.01108 0.00061 124 7D+1 0.00128 0.00087 -0.00080 -0.02578 0.01658 125 7D-1 0.00046 0.00303 -0.00112 0.01922 -0.00761 126 7D+2 0.00038 -0.00144 -0.00005 0.00477 -0.00391 127 7D-2 0.00023 -0.00080 0.00007 0.00135 -0.00445 128 8D 0 0.00125 0.00097 -0.00008 0.00347 0.00003 129 8D+1 0.00050 0.00025 -0.00014 -0.00761 0.00491 130 8D-1 -0.00010 0.00097 -0.00026 0.00555 -0.00216 131 8D+2 0.00054 -0.00053 0.00006 0.00148 -0.00119 132 8D-2 0.00012 -0.00029 -0.00003 0.00031 -0.00129 133 7 Ag 1S 0.00060 0.00281 -0.00005 0.00155 0.00106 134 2S 0.01435 0.02199 0.00157 0.01866 0.00522 135 3S 0.01519 0.00873 0.00144 0.01601 0.00277 136 4PX 0.00260 0.00040 0.00044 0.00116 -0.00003 137 4PY -0.00180 -0.00076 -0.00008 0.00046 -0.00114 138 4PZ 0.00006 0.00004 0.00040 -0.00017 0.00019 139 5PX -0.00748 -0.00388 -0.00107 -0.00688 -0.00041 140 5PY 0.00579 0.00119 0.00039 0.00136 0.00065 141 5PZ -0.00021 0.00002 -0.00080 0.00044 -0.00022 142 6PX -0.00684 0.00132 -0.00008 -0.00865 0.00310 143 6PY 0.00152 0.00089 0.00029 -0.00242 0.00159 144 6PZ -0.00002 -0.00018 0.00012 -0.00078 0.00040 145 7D 0 -0.00310 -0.00165 -0.00015 0.00877 -0.00215 146 7D+1 -0.00009 -0.00298 -0.00024 0.02191 -0.01557 147 7D-1 0.00049 0.00216 0.00138 0.01499 -0.00693 148 7D+2 0.00097 -0.00584 0.00084 -0.01171 0.00467 149 7D-2 0.00067 -0.00055 0.00009 0.00080 0.00076 150 8D 0 -0.00085 -0.00056 -0.00005 0.00228 -0.00074 151 8D+1 0.00000 -0.00087 0.00001 0.00657 -0.00463 152 8D-1 0.00015 0.00065 0.00056 0.00442 -0.00204 153 8D+2 0.00001 -0.00126 0.00025 -0.00348 0.00131 154 8D-2 0.00005 -0.00019 0.00002 0.00019 0.00023 155 8 N 1S -0.00133 0.00017 -0.00010 0.00540 -0.00331 156 2S 0.00278 -0.00053 0.00022 -0.00986 0.00643 157 3S 0.00316 -0.00183 0.00029 -0.00541 0.00527 158 4PX -0.00360 -0.00054 0.00058 0.00701 0.00058 159 4PY 0.00629 -0.00104 0.00059 -0.00159 0.00098 160 4PZ 0.00014 -0.00005 -0.00047 0.00436 -0.00128 161 5PX 0.00018 -0.00154 0.00028 0.00172 0.00193 162 5PY 0.00459 0.00019 0.00040 0.00027 0.00068 163 5PZ 0.00043 0.00018 0.00001 -0.00078 0.00052 164 9 C 1S -0.00050 -0.00030 0.00004 0.00287 -0.00096 165 2S 0.00102 0.00091 0.00013 -0.00381 0.00119 166 3S 0.00344 0.00059 0.00018 0.00177 -0.00015 167 4PX 0.00178 -0.00126 -0.00078 0.00650 -0.00340 168 4PY -0.00506 -0.00457 0.00010 -0.01698 0.00555 169 4PZ -0.00171 -0.00013 -0.00001 0.00631 -0.00302 170 5PX -0.00337 -0.00002 -0.00019 0.00090 -0.00158 171 5PY -0.00306 -0.00237 -0.00038 -0.00597 0.00153 172 5PZ 0.00020 -0.00069 0.00011 -0.00128 0.00011 173 10 C 1S 0.00083 0.00006 -0.00015 0.00245 -0.00130 174 2S -0.00129 -0.00037 0.00024 -0.00262 0.00152 175 3S -0.00392 0.00021 0.00025 -0.00142 0.00067 176 4PX -0.00255 0.00079 0.00074 -0.01264 0.00554 177 4PY -0.00006 -0.00006 0.00058 -0.00976 0.00524 178 4PZ -0.00103 0.00018 0.00031 0.01088 -0.00324 179 5PX -0.00218 -0.00045 0.00014 -0.00271 0.00090 180 5PY -0.00105 -0.00048 0.00031 -0.00521 0.00235 181 5PZ 0.00026 0.00081 -0.00001 0.00377 -0.00098 182 11 C 1S -0.00046 0.00020 0.00004 0.00459 -0.00170 183 2S 0.00079 -0.00034 -0.00005 -0.00621 0.00228 184 3S 0.00092 -0.00004 0.00030 -0.00316 0.00187 185 4PX 0.00074 -0.00041 -0.00002 -0.00963 0.00302 186 4PY 0.00579 0.00317 0.00055 0.00224 0.00154 187 4PZ -0.00109 -0.00104 -0.00074 0.00554 -0.00316 188 5PX 0.00074 0.00006 -0.00017 0.00092 -0.00072 189 5PY 0.00584 0.00247 0.00052 0.00360 0.00069 190 5PZ -0.00122 -0.00086 -0.00025 0.00060 -0.00089 191 12 C 1S 0.00082 -0.00014 0.00011 0.00298 -0.00134 192 2S -0.00112 0.00012 -0.00014 -0.00371 0.00182 193 3S -0.00340 0.00055 0.00009 -0.00175 0.00085 194 4PX -0.00349 0.00039 -0.00081 -0.00069 -0.00027 195 4PY -0.00428 -0.00071 -0.00087 0.00393 -0.00437 196 4PZ 0.00070 0.00044 0.00019 -0.01347 0.00487 197 5PX -0.00124 0.00059 0.00016 -0.00147 0.00094 198 5PY -0.00416 -0.00082 -0.00076 0.00083 -0.00203 199 5PZ 0.00024 0.00029 -0.00015 -0.00020 -0.00032 200 13 C 1S -0.00028 -0.00012 0.00003 0.00370 -0.00107 201 2S 0.00052 0.00010 -0.00022 -0.00390 0.00071 202 3S 0.00252 -0.00066 -0.00012 -0.00062 0.00005 203 4PX 0.00413 -0.00073 0.00094 0.00110 -0.00023 204 4PY -0.00440 -0.00385 -0.00095 0.00324 -0.00558 205 4PZ 0.00031 0.00074 -0.00043 -0.01225 0.00439 206 5PX -0.00180 0.00128 0.00028 -0.00062 -0.00004 207 5PY -0.00174 -0.00175 -0.00008 0.00226 -0.00267 208 5PZ -0.00054 0.00004 0.00017 -0.00223 0.00137 209 14 H 1S -0.00071 0.00010 -0.00004 0.00108 -0.00021 210 2S -0.00094 0.00026 -0.00018 0.00159 -0.00075 211 15 H 1S -0.00043 -0.00021 -0.00027 0.00040 -0.00124 212 2S 0.00013 0.00050 -0.00037 0.00048 -0.00099 213 16 H 1S -0.00016 -0.00015 0.00003 0.00629 -0.00212 214 2S -0.00033 -0.00069 0.00002 0.00302 -0.00140 215 17 H 1S 0.00009 -0.00019 0.00002 0.00369 -0.00115 216 2S -0.00003 0.00010 -0.00012 0.00263 -0.00129 217 18 H 1S 0.00122 -0.00013 0.00031 0.00278 -0.00144 218 2S 0.00066 -0.00025 0.00018 0.00074 -0.00070 56 57 58 59 60 56 6PZ 0.00136 57 7D 0 0.00132 0.75128 58 7D+1 -0.01375 -0.00021 0.75100 59 7D-1 -0.01736 0.00004 0.00022 0.75072 60 7D+2 -0.00148 -0.00132 -0.00160 0.00003 0.74473 61 7D-2 -0.00079 -0.00069 0.00073 0.00025 0.00189 62 8D 0 0.00038 0.20875 0.00022 -0.00007 -0.00019 63 8D+1 -0.00392 0.00040 0.21264 0.00016 -0.00098 64 8D-1 -0.00490 -0.00001 0.00011 0.21296 0.00005 65 8D+2 -0.00036 -0.00070 -0.00109 -0.00023 0.20905 66 8D-2 -0.00021 -0.00040 0.00034 0.00064 0.00057 67 4 Ag 1S 0.00066 0.00040 0.00026 -0.00005 -0.00086 68 2S -0.00157 -0.00173 0.00541 0.00077 0.01143 69 3S -0.00053 -0.03327 0.01593 0.01066 0.04767 70 4PX -0.00025 -0.00789 0.00555 -0.00018 0.01897 71 4PY 0.00045 -0.00005 0.00059 -0.00094 0.00245 72 4PZ 0.00047 -0.00260 -0.00700 0.00012 0.00242 73 5PX 0.00138 0.02206 -0.01618 -0.00094 -0.04916 74 5PY -0.00035 0.00253 -0.00105 0.00430 0.00122 75 5PZ -0.00030 0.00729 0.01925 -0.00187 -0.00802 76 6PX 0.00169 0.01155 -0.02939 0.00920 -0.00019 77 6PY 0.00062 -0.00512 -0.01384 0.00796 0.00067 78 6PZ -0.00072 0.00331 0.00768 0.00152 -0.00437 79 7D 0 -0.00049 -0.00966 0.00922 0.00010 0.00840 80 7D+1 -0.00302 0.00951 0.02273 -0.00004 -0.00954 81 7D-1 0.00238 0.00005 -0.00076 -0.00621 -0.00144 82 7D+2 0.00330 0.00758 -0.00920 0.00021 -0.02633 83 7D-2 -0.00158 -0.00205 0.00030 0.00409 0.00126 84 8D 0 -0.00009 -0.00070 0.00054 -0.00001 -0.00004 85 8D+1 -0.00075 0.00073 0.00106 0.00035 -0.00057 86 8D-1 0.00063 -0.00003 -0.00053 -0.00091 -0.00102 87 8D+2 0.00088 0.00048 -0.00064 0.00018 -0.00368 88 8D-2 -0.00042 -0.00143 -0.00064 -0.00001 -0.00121 89 5 Ag 1S 0.00029 -0.00046 0.00012 0.00007 -0.00100 90 2S -0.00180 0.00340 -0.00299 0.00036 -0.01876 91 3S -0.00110 0.01668 0.02628 0.00282 -0.01149 92 4PX -0.00041 0.00034 -0.00008 -0.00018 0.00209 93 4PY 0.00057 0.00101 -0.00144 0.00037 -0.00342 94 4PZ 0.00014 -0.00029 -0.00057 -0.00064 0.00032 95 5PX 0.00077 0.00107 -0.00537 0.00009 -0.00273 96 5PY -0.00023 -0.00454 0.00029 0.00081 0.00581 97 5PZ -0.00013 -0.00015 -0.00078 -0.00077 0.00069 98 6PX 0.00011 -0.00365 -0.00647 -0.00018 0.00036 99 6PY 0.00192 0.00805 -0.03886 0.01232 0.01154 100 6PZ 0.00023 -0.00376 -0.00396 -0.00232 0.00137 101 7D 0 -0.00113 -0.00049 -0.00105 -0.00022 0.00243 102 7D+1 0.00133 -0.00008 0.00224 0.00297 0.00103 103 7D-1 -0.00064 0.00081 0.00113 -0.00029 -0.00123 104 7D+2 -0.00051 0.00069 -0.00048 0.00119 -0.00228 105 7D-2 0.00027 0.00257 0.00037 -0.00020 -0.00024 106 8D 0 -0.00031 0.00042 -0.00090 -0.00031 0.00077 107 8D+1 0.00035 0.00015 0.00151 0.00128 0.00013 108 8D-1 -0.00021 0.00025 0.00068 0.00028 -0.00088 109 8D+2 -0.00014 0.00023 0.00014 0.00000 -0.00085 110 8D-2 0.00007 0.00124 0.00087 -0.00010 -0.00041 111 6 Ag 1S -0.00001 -0.00120 0.00035 0.00016 0.00033 112 2S -0.00175 -0.00189 0.00442 0.00030 0.01260 113 3S -0.00082 0.01747 -0.00380 -0.01159 -0.00404 114 4PX 0.00001 0.00152 0.00004 0.00037 0.00226 115 4PY -0.00012 0.00133 0.00006 0.00041 -0.00053 116 4PZ -0.00014 0.00032 -0.00034 -0.00072 0.00026 117 5PX -0.00028 -0.00281 -0.00024 0.00015 -0.00234 118 5PY 0.00020 -0.00294 0.00159 0.00148 0.00266 119 5PZ 0.00022 -0.00082 0.00065 0.00166 -0.00006 120 6PX -0.00129 -0.00269 0.03097 -0.00972 -0.00623 121 6PY 0.00063 -0.00685 -0.01419 0.01014 0.00699 122 6PZ 0.00002 0.00255 -0.00594 0.00274 0.00138 123 7D 0 -0.00207 0.00120 0.00049 0.00115 0.00001 124 7D+1 -0.00290 -0.00056 0.00071 0.00163 -0.00048 125 7D-1 0.00267 -0.00061 0.00152 0.00224 -0.00013 126 7D+2 0.00287 -0.00019 -0.00021 0.00041 -0.00043 127 7D-2 0.00105 -0.00013 -0.00041 -0.00106 0.00007 128 8D 0 -0.00060 0.00008 -0.00019 0.00017 -0.00058 129 8D+1 -0.00088 0.00000 0.00021 0.00024 -0.00013 130 8D-1 0.00078 0.00010 0.00046 0.00029 0.00040 131 8D+2 0.00081 -0.00026 -0.00009 0.00011 -0.00101 132 8D-2 0.00029 0.00000 -0.00013 -0.00003 0.00017 133 7 Ag 1S 0.00028 -0.00020 0.00015 -0.00012 0.00099 134 2S 0.00039 0.00817 0.00033 -0.00046 0.01658 135 3S 0.00157 0.01095 -0.02314 -0.00394 0.00762 136 4PX 0.00008 0.00069 -0.00039 -0.00015 -0.00116 137 4PY -0.00016 0.00026 -0.00001 0.00002 -0.00192 138 4PZ -0.00012 0.00000 0.00000 -0.00091 -0.00020 139 5PX -0.00037 -0.00328 0.00011 0.00006 0.00139 140 5PY 0.00032 0.00222 0.00318 0.00181 0.00352 141 5PZ 0.00014 0.00002 -0.00062 -0.00126 0.00074 142 6PX -0.00108 0.00853 0.02313 -0.01500 -0.01056 143 6PY -0.00037 0.00216 0.01568 -0.00665 -0.00539 144 6PZ 0.00022 -0.00348 0.00595 -0.00752 -0.00057 145 7D 0 -0.00380 -0.00040 0.00028 0.00005 -0.00259 146 7D+1 0.00660 0.00023 -0.00198 0.00023 -0.00074 147 7D-1 0.00815 0.00012 0.00013 0.00376 0.00026 148 7D+2 -0.00103 -0.00284 -0.00089 0.00000 -0.00765 149 7D-2 0.00026 0.00029 -0.00015 0.00014 -0.00054 150 8D 0 -0.00113 0.00031 0.00019 0.00014 -0.00038 151 8D+1 0.00195 0.00001 -0.00046 0.00014 0.00007 152 8D-1 0.00230 0.00008 0.00011 0.00238 0.00002 153 8D+2 -0.00032 -0.00099 0.00007 0.00027 -0.00258 154 8D-2 0.00004 0.00036 0.00006 0.00027 0.00001 155 8 N 1S -0.00010 -0.00055 -0.00018 0.00012 0.00131 156 2S 0.00020 0.00070 0.00036 -0.00016 -0.00298 157 3S 0.00094 0.00455 0.00065 -0.00106 -0.00805 158 4PX 0.00077 0.00325 0.00088 -0.00060 -0.00477 159 4PY 0.00079 -0.00024 -0.00037 -0.00001 0.00239 160 4PZ 0.00391 -0.00024 0.00028 -0.00089 -0.00009 161 5PX 0.00089 -0.00046 0.00119 0.00004 -0.00540 162 5PY 0.00036 0.00046 0.00004 -0.00038 0.00102 163 5PZ -0.00067 0.00042 0.00344 0.00560 0.00125 164 9 C 1S 0.00002 0.00001 -0.00024 0.00037 0.00007 165 2S 0.00044 -0.00041 0.00025 -0.00122 0.00006 166 3S 0.00143 0.00022 0.00018 -0.00220 -0.00232 167 4PX -0.00046 -0.00087 0.00050 -0.00118 -0.00048 168 4PY -0.00437 -0.00295 -0.00028 0.00040 -0.00103 169 4PZ -0.00351 0.00071 0.00043 0.00012 -0.00134 170 5PX 0.00076 -0.00141 -0.00194 -0.00712 -0.00512 171 5PY -0.00167 -0.00254 -0.00005 0.00105 -0.00084 172 5PZ -0.00058 0.00116 0.00177 0.00199 -0.00130 173 10 C 1S 0.00047 -0.00006 0.00005 -0.00012 0.00026 174 2S -0.00077 0.00023 -0.00025 0.00047 -0.00028 175 3S 0.00011 -0.00052 -0.00021 -0.00108 -0.00447 176 4PX -0.00002 0.00045 -0.00028 0.00066 -0.00080 177 4PY -0.00358 -0.00007 -0.00030 -0.00042 0.00000 178 4PZ -0.00032 -0.00001 0.00004 0.00006 -0.00012 179 5PX 0.00000 0.00012 -0.00119 -0.00415 -0.00111 180 5PY -0.00168 0.00042 0.00002 0.00043 0.00175 181 5PZ 0.00038 -0.00063 -0.00222 -0.00324 -0.00031 182 11 C 1S 0.00019 -0.00003 -0.00002 0.00001 0.00018 183 2S -0.00029 0.00006 -0.00003 -0.00002 -0.00040 184 3S -0.00037 -0.00074 -0.00041 -0.00002 -0.00053 185 4PX -0.00064 -0.00005 -0.00002 0.00000 -0.00038 186 4PY 0.00053 0.00229 -0.00010 -0.00028 0.00058 187 4PZ 0.00021 -0.00037 0.00030 -0.00018 0.00000 188 5PX -0.00005 0.00053 0.00017 0.00012 -0.00049 189 5PY 0.00042 0.00127 -0.00110 -0.00085 -0.00041 190 5PZ -0.00011 0.00000 -0.00119 -0.00472 0.00053 191 12 C 1S 0.00000 -0.00008 -0.00015 0.00016 0.00023 192 2S 0.00005 0.00023 0.00017 -0.00058 -0.00046 193 3S -0.00071 -0.00038 0.00207 0.00121 -0.00227 194 4PX 0.00047 0.00044 0.00064 -0.00079 -0.00078 195 4PY 0.00410 -0.00036 0.00062 0.00033 -0.00010 196 4PZ -0.00161 0.00008 -0.00004 -0.00002 0.00014 197 5PX 0.00004 -0.00039 0.00187 0.00394 -0.00159 198 5PY 0.00152 -0.00037 0.00139 -0.00034 0.00140 199 5PZ 0.00030 0.00131 -0.00135 -0.00354 -0.00039 200 13 C 1S 0.00027 0.00005 0.00028 -0.00038 0.00007 201 2S -0.00068 -0.00058 -0.00075 0.00122 -0.00006 202 3S -0.00103 0.00118 0.00147 0.00254 0.00006 203 4PX -0.00090 -0.00027 -0.00094 0.00132 -0.00041 204 4PY 0.00423 -0.00261 0.00067 0.00010 -0.00053 205 4PZ -0.00380 -0.00026 0.00026 0.00045 0.00185 206 5PX -0.00124 -0.00062 0.00368 0.00739 -0.00210 207 5PY 0.00158 -0.00189 -0.00168 0.00135 -0.00077 208 5PZ -0.00086 -0.00219 0.00153 0.00290 0.00062 209 14 H 1S 0.00024 0.00004 0.00001 0.00001 0.00007 210 2S 0.00028 0.00055 0.00035 0.00003 -0.00039 211 15 H 1S -0.00208 -0.00045 0.00002 -0.00011 0.00020 212 2S -0.00188 0.00021 0.00214 -0.00026 0.00274 213 16 H 1S -0.00023 -0.00015 -0.00009 0.00002 0.00032 214 2S -0.00036 0.00009 0.00097 0.00027 0.00106 215 17 H 1S 0.00029 -0.00015 -0.00006 0.00007 0.00036 216 2S 0.00032 0.00040 -0.00024 -0.00035 0.00046 217 18 H 1S 0.00099 -0.00028 -0.00030 0.00027 0.00027 218 2S 0.00084 -0.00030 -0.00312 0.00045 0.00105 61 62 63 64 65 61 7D-2 0.74053 62 8D 0 -0.00032 0.05813 63 8D+1 0.00019 0.00018 0.06029 64 8D-1 0.00056 -0.00003 0.00005 0.06049 65 8D+2 0.00067 -0.00012 -0.00046 -0.00006 0.05880 66 8D-2 0.20700 -0.00016 0.00010 0.00033 0.00021 67 4 Ag 1S -0.00154 -0.00073 0.00052 -0.00004 0.00189 68 2S -0.01757 -0.00048 0.00136 0.00024 0.00229 69 3S -0.02890 -0.00856 0.00431 0.00315 0.01319 70 4PX 0.00020 -0.00158 0.00103 0.00000 0.00319 71 4PY -0.00885 -0.00010 0.00013 -0.00027 0.00070 72 4PZ 0.00017 -0.00052 -0.00174 -0.00001 0.00035 73 5PX 0.00358 0.00649 -0.00458 -0.00022 -0.01344 74 5PY 0.01296 0.00076 -0.00028 0.00127 0.00027 75 5PZ 0.00054 0.00204 0.00546 -0.00052 -0.00221 76 6PX -0.00153 0.00315 -0.00862 0.00278 0.00035 77 6PY -0.01315 -0.00141 -0.00413 0.00236 0.00036 78 6PZ 0.00228 0.00090 0.00216 0.00036 -0.00123 79 7D 0 0.00146 -0.00047 0.00049 0.00036 0.00072 80 7D+1 -0.00045 0.00088 0.00111 0.00031 -0.00029 81 7D-1 0.00522 -0.00034 -0.00054 -0.00075 -0.00115 82 7D+2 0.00165 -0.00046 -0.00062 0.00011 -0.00356 83 7D-2 0.02836 -0.00135 -0.00041 0.00025 -0.00019 84 8D 0 0.00118 0.00043 -0.00044 0.00009 -0.00044 85 8D+1 -0.00038 -0.00029 -0.00122 0.00019 0.00052 86 8D-1 0.00107 -0.00010 -0.00023 0.00003 -0.00049 87 8D+2 0.00145 -0.00056 0.00037 0.00007 0.00005 88 8D-2 0.00593 -0.00064 -0.00032 -0.00026 -0.00049 89 5 Ag 1S -0.00043 -0.00049 0.00024 0.00003 -0.00003 90 2S -0.00434 0.00199 -0.00094 0.00008 -0.00601 91 3S 0.00887 0.00475 0.00766 0.00066 -0.00343 92 4PX 0.00140 0.00032 -0.00015 -0.00005 0.00045 93 4PY 0.00158 0.00043 -0.00043 0.00005 -0.00108 94 4PZ -0.00019 -0.00011 -0.00003 -0.00012 0.00012 95 5PX -0.00536 0.00006 -0.00147 0.00005 -0.00069 96 5PY 0.00180 -0.00135 0.00006 0.00035 0.00167 97 5PZ 0.00102 -0.00006 -0.00033 -0.00026 0.00018 98 6PX -0.00181 -0.00088 -0.00193 -0.00003 0.00001 99 6PY -0.01362 0.00240 -0.01154 0.00367 0.00353 100 6PZ -0.00142 -0.00110 -0.00112 -0.00064 0.00039 101 7D 0 0.00197 0.00014 -0.00056 -0.00019 0.00087 102 7D+1 0.00062 0.00023 0.00142 0.00136 -0.00009 103 7D-1 0.00142 0.00057 0.00083 0.00034 -0.00055 104 7D+2 -0.00689 -0.00006 -0.00015 0.00021 -0.00147 105 7D-2 -0.00487 0.00062 0.00074 -0.00009 -0.00059 106 8D 0 -0.00026 0.00017 -0.00034 -0.00012 0.00029 107 8D+1 -0.00005 0.00010 0.00067 0.00052 -0.00006 108 8D-1 0.00009 0.00017 0.00035 0.00020 -0.00032 109 8D+2 -0.00157 0.00002 0.00001 -0.00003 -0.00048 110 8D-2 -0.00246 0.00036 0.00041 -0.00005 -0.00027 111 6 Ag 1S 0.00020 -0.00032 0.00017 0.00011 0.00014 112 2S -0.01192 0.00077 0.00118 0.00013 0.00382 113 3S 0.00337 0.00497 -0.00105 -0.00350 -0.00136 114 4PX -0.00178 0.00035 0.00000 0.00000 0.00073 115 4PY -0.00155 0.00010 -0.00010 0.00000 -0.00039 116 4PZ -0.00061 -0.00004 -0.00002 -0.00007 -0.00001 117 5PX 0.00065 -0.00097 -0.00005 0.00009 -0.00098 118 5PY 0.00090 -0.00081 0.00053 0.00052 0.00083 119 5PZ 0.00080 -0.00022 0.00013 0.00037 0.00000 120 6PX 0.01064 -0.00082 0.00924 -0.00288 -0.00198 121 6PY -0.00284 -0.00185 -0.00428 0.00301 0.00212 122 6PZ -0.00126 0.00078 -0.00174 0.00082 0.00043 123 7D 0 -0.00033 0.00001 0.00000 0.00001 -0.00026 124 7D+1 0.00072 -0.00014 0.00023 0.00020 -0.00002 125 7D-1 0.00041 -0.00016 0.00039 0.00037 0.00015 126 7D+2 0.00229 -0.00069 -0.00005 0.00013 -0.00102 127 7D-2 0.00026 0.00098 -0.00021 -0.00015 0.00039 128 8D 0 0.00082 -0.00008 -0.00008 -0.00003 -0.00025 129 8D+1 0.00003 0.00000 0.00008 0.00001 -0.00001 130 8D-1 -0.00045 0.00003 0.00013 0.00003 0.00017 131 8D+2 0.00075 -0.00026 -0.00001 0.00004 -0.00057 132 8D-2 -0.00002 0.00027 -0.00007 0.00002 0.00013 133 7 Ag 1S 0.00002 -0.00040 -0.00004 -0.00005 -0.00011 134 2S -0.00043 0.00419 0.00000 -0.00002 0.00687 135 3S 0.00333 0.00372 -0.00690 -0.00103 0.00321 136 4PX 0.00324 0.00017 -0.00012 -0.00002 -0.00014 137 4PY 0.00052 0.00031 0.00001 -0.00001 -0.00001 138 4PZ -0.00007 -0.00001 -0.00004 -0.00009 -0.00008 139 5PX -0.00147 -0.00087 0.00003 0.00002 0.00010 140 5PY -0.00229 0.00074 0.00095 0.00054 0.00078 141 5PZ -0.00037 0.00001 -0.00012 -0.00052 0.00022 142 6PX 0.00255 0.00222 0.00693 -0.00444 -0.00327 143 6PY 0.00123 0.00077 0.00468 -0.00198 -0.00150 144 6PZ -0.00002 -0.00103 0.00176 -0.00212 -0.00019 145 7D 0 -0.00005 0.00026 0.00002 0.00000 -0.00099 146 7D+1 0.00030 0.00012 -0.00047 0.00013 0.00012 147 7D-1 0.00008 -0.00009 0.00006 0.00239 -0.00010 148 7D+2 0.00169 -0.00026 0.00004 0.00008 -0.00274 149 7D-2 -0.00163 0.00005 -0.00012 0.00014 -0.00029 150 8D 0 -0.00023 0.00018 0.00004 0.00003 -0.00022 151 8D+1 0.00008 0.00002 -0.00013 0.00007 0.00012 152 8D-1 0.00016 -0.00001 0.00003 0.00109 -0.00005 153 8D+2 0.00060 -0.00016 0.00011 0.00010 -0.00092 154 8D-2 -0.00138 0.00008 -0.00001 0.00011 -0.00003 155 8 N 1S -0.00224 -0.00012 -0.00008 0.00003 0.00032 156 2S 0.00529 0.00015 0.00017 -0.00005 -0.00072 157 3S 0.00830 0.00144 0.00026 -0.00032 -0.00193 158 4PX 0.01234 0.00160 0.00038 -0.00026 0.00007 159 4PY -0.00141 0.00055 -0.00007 0.00003 0.00072 160 4PZ -0.00023 -0.00004 0.00016 -0.00023 -0.00002 161 5PX 0.00425 0.00017 0.00038 -0.00006 -0.00091 162 5PY -0.00257 0.00043 0.00002 -0.00010 0.00031 163 5PZ 0.00030 0.00009 0.00097 0.00157 0.00033 164 9 C 1S 0.00028 0.00007 -0.00004 0.00012 0.00009 165 2S -0.00071 -0.00034 -0.00002 -0.00028 -0.00021 166 3S -0.00470 -0.00002 0.00001 -0.00053 -0.00086 167 4PX -0.00137 -0.00030 0.00038 -0.00046 -0.00089 168 4PY -0.00256 -0.00077 0.00003 0.00017 -0.00024 169 4PZ 0.00297 0.00039 0.00018 -0.00014 -0.00027 170 5PX 0.00603 -0.00042 -0.00054 -0.00205 -0.00138 171 5PY -0.00252 -0.00076 0.00007 0.00027 -0.00025 172 5PZ 0.00069 0.00030 0.00050 0.00058 -0.00043 173 10 C 1S -0.00047 -0.00004 0.00007 -0.00007 -0.00018 174 2S 0.00051 0.00015 -0.00014 0.00018 0.00028 175 3S 0.00861 -0.00009 -0.00015 -0.00026 -0.00081 176 4PX 0.00230 0.00003 -0.00028 0.00032 0.00033 177 4PY -0.00037 -0.00012 -0.00003 -0.00003 0.00001 178 4PZ 0.00002 0.00009 0.00002 -0.00001 0.00005 179 5PX 0.00581 0.00005 -0.00035 -0.00120 -0.00012 180 5PY -0.00016 0.00005 0.00000 0.00020 0.00048 181 5PZ 0.00024 -0.00013 -0.00063 -0.00095 -0.00004 182 11 C 1S -0.00018 0.00002 0.00001 0.00000 -0.00001 183 2S 0.00021 -0.00002 -0.00003 0.00000 -0.00012 184 3S 0.00247 -0.00023 -0.00016 0.00003 -0.00012 185 4PX 0.00039 -0.00008 -0.00004 0.00001 -0.00015 186 4PY 0.00180 0.00066 -0.00007 -0.00005 0.00031 187 4PZ -0.00036 0.00003 0.00021 -0.00014 -0.00003 188 5PX -0.00316 0.00019 0.00006 0.00001 -0.00017 189 5PY 0.00068 0.00046 -0.00034 -0.00023 0.00001 190 5PZ 0.00031 0.00004 -0.00028 -0.00142 0.00015 191 12 C 1S -0.00049 -0.00003 -0.00006 0.00009 -0.00017 192 2S 0.00047 0.00010 0.00007 -0.00023 0.00023 193 3S 0.01020 -0.00003 0.00068 0.00031 -0.00013 194 4PX 0.00244 0.00027 0.00039 -0.00043 0.00039 195 4PY 0.00038 -0.00024 0.00012 0.00000 -0.00004 196 4PZ 0.00005 -0.00012 -0.00003 -0.00002 0.00002 197 5PX 0.00508 -0.00013 0.00054 0.00117 -0.00029 198 5PY 0.00102 -0.00022 0.00041 -0.00018 0.00034 199 5PZ -0.00018 0.00036 -0.00037 -0.00101 -0.00021 200 13 C 1S 0.00035 0.00011 0.00011 -0.00014 0.00012 201 2S -0.00098 -0.00031 -0.00021 0.00032 -0.00024 202 3S -0.00456 0.00029 0.00038 0.00063 -0.00025 203 4PX -0.00089 -0.00023 -0.00048 0.00061 -0.00094 204 4PY -0.00292 -0.00061 0.00016 -0.00007 -0.00015 205 4PZ -0.00277 -0.00034 0.00012 -0.00005 0.00041 206 5PX 0.00766 -0.00022 0.00105 0.00217 -0.00049 207 5PY -0.00168 -0.00052 -0.00054 0.00041 -0.00020 208 5PZ -0.00050 -0.00066 0.00044 0.00080 0.00029 209 14 H 1S 0.00018 0.00002 0.00001 0.00000 0.00011 210 2S -0.00110 0.00020 0.00012 -0.00002 0.00004 211 15 H 1S -0.00108 -0.00019 0.00006 -0.00011 -0.00026 212 2S -0.00238 0.00001 0.00067 -0.00017 0.00047 213 16 H 1S -0.00080 0.00003 -0.00001 -0.00001 0.00009 214 2S -0.00106 0.00004 0.00030 0.00007 0.00021 215 17 H 1S -0.00082 -0.00002 -0.00004 0.00005 0.00007 216 2S -0.00124 0.00008 -0.00010 -0.00007 -0.00003 217 18 H 1S -0.00109 -0.00012 -0.00017 0.00022 -0.00026 218 2S -0.00262 -0.00016 -0.00095 0.00023 0.00000 66 67 68 69 70 66 8D-2 0.05793 67 4 Ag 1S -0.00023 0.98822 68 2S -0.00661 -0.00658 0.28013 69 3S -0.00884 0.00589 0.14022 0.11347 70 4PX 0.00010 -0.00046 -0.00481 -0.00429 1.00176 71 4PY -0.00193 -0.00101 -0.01647 -0.00942 0.00017 72 4PZ -0.00003 0.00034 0.00584 0.00274 0.00013 73 5PX 0.00084 0.00439 0.02565 0.01722 -0.00581 74 5PY 0.00360 -0.00799 0.00249 0.00519 -0.00043 75 5PZ 0.00018 0.00234 -0.00218 -0.00153 -0.00053 76 6PX -0.00045 0.00062 0.01276 0.00742 -0.00048 77 6PY -0.00362 0.00091 -0.00341 0.00531 0.00135 78 6PZ 0.00060 -0.00138 0.00336 -0.00130 0.00015 79 7D 0 0.00089 -0.00147 0.01738 0.08733 0.00104 80 7D+1 -0.00018 0.00050 0.00208 -0.00786 -0.00028 81 7D-1 0.00096 -0.00023 0.01267 0.05112 0.00018 82 7D+2 0.00212 0.00083 0.00552 0.00438 -0.00192 83 7D-2 0.00572 -0.00035 -0.00730 -0.03152 0.00071 84 8D 0 0.00048 0.00213 0.00179 0.02209 -0.00019 85 8D+1 -0.00012 -0.00012 0.00054 -0.00226 0.00003 86 8D-1 0.00016 0.00116 0.00192 0.01340 0.00014 87 8D+2 0.00087 0.00077 0.00014 0.00037 0.00048 88 8D-2 0.00104 -0.00006 -0.00223 -0.00918 0.00031 89 5 Ag 1S 0.00040 0.00098 0.00127 -0.00082 -0.00014 90 2S -0.00257 0.00115 0.10703 0.02550 -0.00700 91 3S 0.00209 -0.00222 0.00278 -0.02029 0.00245 92 4PX 0.00008 0.00023 0.01105 0.00214 -0.00026 93 4PY 0.00004 0.00136 0.03688 0.01792 -0.00017 94 4PZ 0.00007 -0.00006 -0.00344 -0.00036 -0.00006 95 5PX -0.00121 -0.00064 -0.01105 -0.00204 -0.00028 96 5PY 0.00106 -0.00796 -0.07328 -0.03745 0.00139 97 5PZ 0.00015 0.00077 0.00352 -0.00125 0.00039 98 6PX -0.00054 0.00092 0.00510 0.00507 -0.00142 99 6PY -0.00393 0.00416 0.00333 0.00845 0.00106 100 6PZ -0.00036 0.00066 -0.00546 -0.00330 -0.00043 101 7D 0 0.00058 0.00055 -0.00826 -0.04360 0.00347 102 7D+1 0.00009 0.00020 -0.00357 -0.02014 0.00022 103 7D-1 -0.00014 0.00051 -0.00232 -0.02140 0.00545 104 7D+2 -0.00154 -0.00130 -0.02889 -0.06136 0.01380 105 7D-2 -0.00179 -0.00223 0.00233 0.02040 -0.00278 106 8D 0 -0.00004 -0.00082 -0.00412 -0.01210 0.00083 107 8D+1 -0.00002 -0.00032 -0.00134 -0.00547 -0.00002 108 8D-1 -0.00012 -0.00086 0.00036 -0.00557 0.00100 109 8D+2 -0.00033 -0.00176 -0.00769 -0.01686 0.00255 110 8D-2 -0.00082 0.00138 -0.00107 0.00490 -0.00028 111 6 Ag 1S -0.00009 0.00126 -0.00414 -0.00365 0.00019 112 2S -0.00343 -0.00426 -0.09945 -0.05854 -0.00021 113 3S 0.00131 -0.00240 -0.05676 -0.03742 0.00337 114 4PX -0.00020 0.00033 0.00244 0.00601 -0.00010 115 4PY -0.00011 -0.00031 0.00838 0.00054 -0.00063 116 4PZ 0.00002 -0.00002 0.00002 0.00055 -0.00023 117 5PX 0.00030 -0.00049 -0.01445 -0.01743 0.00110 118 5PY 0.00037 -0.00196 -0.02151 -0.01023 0.00138 119 5PZ 0.00020 -0.00064 -0.00201 -0.00266 0.00053 120 6PX 0.00309 -0.00312 -0.00890 -0.01075 0.00087 121 6PY -0.00076 0.00074 -0.01205 -0.00551 -0.00027 122 6PZ -0.00042 -0.00033 0.00391 0.00334 0.00007 123 7D 0 0.00007 0.00006 0.00843 0.02844 -0.00052 124 7D+1 0.00016 0.00038 0.00189 -0.01039 -0.00105 125 7D-1 0.00000 0.00044 -0.00315 0.03294 0.00074 126 7D+2 0.00049 0.00138 0.01565 0.00927 -0.00066 127 7D-2 -0.00024 -0.00005 0.00351 0.00910 -0.00258 128 8D 0 0.00027 -0.00013 0.00447 0.00899 0.00001 129 8D+1 0.00000 0.00018 0.00064 -0.00312 -0.00016 130 8D-1 -0.00014 0.00040 -0.00259 0.00896 0.00009 131 8D+2 0.00015 0.00013 0.00721 0.00358 -0.00026 132 8D-2 -0.00008 0.00015 0.00090 0.00225 -0.00070 133 7 Ag 1S 0.00008 0.00127 0.00225 0.00364 -0.00050 134 2S -0.00110 0.00182 0.00226 0.05104 -0.00711 135 3S 0.00025 0.00517 0.04331 0.04353 -0.00606 136 4PX 0.00073 0.00065 0.01197 0.00913 -0.00088 137 4PY 0.00005 -0.00031 -0.00168 -0.00111 0.00136 138 4PZ 0.00001 0.00004 0.00055 0.00120 0.00010 139 5PX -0.00024 -0.00078 -0.02805 -0.02256 0.00248 140 5PY -0.00064 -0.00034 0.00534 0.00681 -0.00366 141 5PZ -0.00012 0.00001 -0.00098 -0.00059 -0.00021 142 6PX 0.00078 -0.00157 -0.01172 -0.01440 0.00186 143 6PY 0.00035 -0.00111 0.00181 0.00193 -0.00075 144 6PZ 0.00003 0.00005 -0.00079 -0.00022 -0.00003 145 7D 0 -0.00024 -0.00132 -0.00359 0.01562 0.00138 146 7D+1 0.00001 0.00027 0.00338 -0.00380 0.00014 147 7D-1 0.00033 -0.00018 -0.00021 0.01173 -0.00052 148 7D+2 0.00037 0.00012 0.01285 -0.00226 0.00276 149 7D-2 -0.00110 -0.00022 0.00831 -0.00598 0.00129 150 8D 0 -0.00012 -0.00036 0.00002 0.00442 0.00029 151 8D+1 0.00000 0.00018 0.00094 -0.00104 0.00003 152 8D-1 0.00013 -0.00014 -0.00009 0.00360 -0.00004 153 8D+2 0.00014 0.00015 0.00359 -0.00075 0.00078 154 8D-2 -0.00057 0.00004 0.00236 -0.00205 0.00010 155 8 N 1S -0.00094 -0.00007 -0.00122 0.00187 0.00090 156 2S 0.00210 0.00016 0.00272 -0.00357 -0.00211 157 3S 0.00302 -0.00028 0.00662 -0.00377 -0.00360 158 4PX 0.00445 0.00021 0.00434 -0.00341 -0.00482 159 4PY -0.00001 0.00054 0.01090 0.00124 -0.00095 160 4PZ -0.00006 -0.00008 -0.00074 -0.00336 0.00016 161 5PX 0.00168 0.00115 0.00589 -0.00141 -0.00457 162 5PY -0.00061 0.00040 0.00941 0.00468 -0.00099 163 5PZ 0.00008 -0.00003 0.00130 0.00100 -0.00008 164 9 C 1S 0.00022 -0.00001 -0.00089 -0.00255 0.00005 165 2S -0.00058 0.00010 0.00190 0.00341 -0.00010 166 3S -0.00166 0.00037 0.00761 0.00525 -0.00143 167 4PX -0.00040 -0.00023 -0.00149 -0.00056 0.00083 168 4PY -0.00018 -0.00087 -0.01632 -0.01777 0.00306 169 4PZ 0.00070 0.00015 0.00309 0.00599 -0.00133 170 5PX 0.00172 0.00031 -0.00686 -0.00434 0.00111 171 5PY -0.00049 -0.00031 -0.00883 -0.00915 0.00161 172 5PZ 0.00021 -0.00037 0.00019 -0.00061 0.00040 173 10 C 1S -0.00008 0.00007 0.00049 -0.00034 0.00008 174 2S 0.00014 -0.00014 -0.00071 0.00001 -0.00026 175 3S 0.00260 -0.00001 -0.00581 -0.00462 0.00037 176 4PX 0.00073 0.00004 -0.00160 -0.00289 -0.00065 177 4PY 0.00009 -0.00009 -0.00235 -0.00085 0.00043 178 4PZ -0.00003 0.00002 0.00019 -0.00134 0.00001 179 5PX 0.00174 0.00026 -0.00292 -0.00244 -0.00027 180 5PY 0.00003 -0.00033 -0.00341 -0.00242 0.00060 181 5PZ -0.00004 0.00053 0.00192 0.00283 -0.00091 182 11 C 1S -0.00006 0.00008 -0.00014 -0.00172 0.00009 183 2S 0.00007 -0.00016 0.00042 0.00229 -0.00016 184 3S 0.00066 0.00079 0.00362 0.00316 -0.00172 185 4PX 0.00004 -0.00011 -0.00017 0.00236 -0.00008 186 4PY 0.00039 0.00085 0.01549 0.01502 -0.00279 187 4PZ -0.00008 -0.00010 -0.00217 -0.00207 0.00045 188 5PX -0.00099 0.00005 0.00117 0.00179 0.00008 189 5PY 0.00003 0.00090 0.01526 0.01420 -0.00258 190 5PZ 0.00008 0.00012 -0.00256 -0.00135 0.00028 191 12 C 1S -0.00002 0.00006 0.00000 -0.00136 0.00014 192 2S 0.00002 -0.00007 0.00045 0.00202 -0.00044 193 3S 0.00293 -0.00014 -0.00258 -0.00052 0.00015 194 4PX 0.00056 0.00018 0.00011 0.00110 -0.00084 195 4PY 0.00022 -0.00037 -0.00859 -0.00903 0.00108 196 4PZ -0.00009 -0.00003 0.00063 0.00414 -0.00010 197 5PX 0.00152 -0.00011 -0.00076 -0.00156 -0.00019 198 5PY 0.00036 -0.00048 -0.00938 -0.00814 0.00131 199 5PZ -0.00009 -0.00055 -0.00130 0.00056 0.00078 200 13 C 1S 0.00023 0.00001 -0.00016 -0.00144 -0.00007 201 2S -0.00058 0.00000 0.00045 0.00243 0.00019 202 3S -0.00157 0.00067 0.00543 0.00498 -0.00129 203 4PX -0.00007 -0.00011 0.00076 -0.00163 0.00026 204 4PY -0.00046 -0.00055 -0.01091 -0.01615 0.00249 205 4PZ -0.00090 -0.00005 -0.00188 0.00384 0.00121 206 5PX 0.00214 -0.00020 -0.00192 -0.00023 0.00081 207 5PY -0.00035 -0.00006 -0.00363 -0.00588 0.00085 208 5PZ -0.00009 0.00092 0.00003 -0.00009 -0.00065 209 14 H 1S 0.00010 0.00000 -0.00056 -0.00100 0.00000 210 2S -0.00030 -0.00001 -0.00085 -0.00079 0.00023 211 15 H 1S -0.00052 -0.00009 -0.00115 0.00227 0.00052 212 2S -0.00086 -0.00009 -0.00124 0.00337 0.00075 213 16 H 1S -0.00028 -0.00005 -0.00008 0.00011 0.00029 214 2S -0.00029 -0.00020 -0.00192 -0.00184 0.00099 215 17 H 1S -0.00022 -0.00007 -0.00065 -0.00111 0.00034 216 2S -0.00035 -0.00038 -0.00256 -0.00170 0.00109 217 18 H 1S -0.00039 -0.00003 0.00014 -0.00076 0.00027 218 2S -0.00076 0.00007 -0.00221 -0.00235 0.00081 71 72 73 74 75 71 4PY 1.00044 72 4PZ -0.00055 0.99822 73 5PX -0.00113 -0.00023 0.02126 74 5PY -0.00131 0.00136 -0.00055 0.01078 75 5PZ 0.00161 0.00514 0.00097 -0.00175 0.00249 76 6PX 0.00072 0.00012 0.00601 -0.00023 0.00022 77 6PY -0.00140 0.00010 -0.00009 0.00313 -0.00070 78 6PZ -0.00029 -0.00164 -0.00062 -0.00005 0.00034 79 7D 0 -0.00023 -0.00007 -0.01348 0.02402 -0.00369 80 7D+1 0.00035 -0.00029 0.01159 -0.00123 0.00207 81 7D-1 0.00047 0.00015 0.00120 0.01364 -0.00967 82 7D+2 0.00000 -0.00013 0.02582 0.02295 -0.00089 83 7D-2 0.00034 0.00025 -0.02487 -0.00048 0.00134 84 8D 0 0.00043 -0.00061 -0.00374 0.00635 -0.00104 85 8D+1 0.00009 -0.00002 0.00323 -0.00033 0.00043 86 8D-1 0.00038 0.00062 0.00022 0.00378 -0.00244 87 8D+2 -0.00012 -0.00006 0.00689 0.00633 -0.00026 88 8D-2 0.00013 0.00009 -0.00707 -0.00017 0.00035 89 5 Ag 1S -0.00038 0.00005 0.00409 0.00389 -0.00059 90 2S -0.01650 0.00331 0.01942 0.01927 -0.00315 91 3S -0.00037 -0.00116 -0.00481 -0.00350 0.00322 92 4PX -0.00075 0.00017 -0.00039 -0.00013 -0.00009 93 4PY 0.00148 -0.00017 0.00191 -0.00660 0.00139 94 4PZ 0.00003 -0.00036 0.00005 0.00038 -0.00009 95 5PX 0.00048 0.00007 0.00063 0.00011 -0.00020 96 5PY -0.00390 -0.00002 -0.00981 0.01019 -0.00161 97 5PZ 0.00020 -0.00017 0.00010 -0.00062 0.00015 98 6PX -0.00118 0.00048 0.00295 0.00201 -0.00101 99 6PY -0.00053 0.00053 0.00344 0.00298 -0.00074 100 6PZ 0.00075 0.00033 -0.00027 -0.00160 -0.00009 101 7D 0 0.00685 -0.00584 -0.01038 -0.01446 0.01399 102 7D+1 0.00492 0.00327 -0.00112 -0.01269 -0.00647 103 7D-1 0.00872 0.00651 -0.01215 -0.02170 -0.01598 104 7D+2 0.00422 -0.00346 -0.02258 -0.02180 0.00951 105 7D-2 -0.01725 0.00525 0.00245 0.03663 -0.01259 106 8D 0 0.00150 -0.00127 -0.00339 -0.00422 0.00389 107 8D+1 0.00113 0.00082 -0.00040 -0.00355 -0.00184 108 8D-1 0.00169 0.00154 -0.00334 -0.00604 -0.00446 109 8D+2 0.00039 -0.00061 -0.00592 -0.00592 0.00263 110 8D-2 -0.00346 0.00107 0.00063 0.01006 -0.00347 111 6 Ag 1S 0.00026 0.00002 -0.00014 0.00183 -0.00072 112 2S -0.00976 0.00097 -0.00664 0.02693 -0.00436 113 3S -0.00050 0.00078 -0.01077 0.01198 -0.00389 114 4PX 0.00095 -0.00037 0.00112 -0.00225 0.00089 115 4PY -0.00126 0.00036 0.00184 0.00046 -0.00010 116 4PZ -0.00035 -0.00001 0.00068 0.00097 0.00005 117 5PX -0.00264 0.00100 -0.00326 0.00623 -0.00214 118 5PY 0.00006 -0.00076 -0.00393 0.00026 0.00061 119 5PZ 0.00003 0.00010 -0.00125 -0.00075 -0.00025 120 6PX -0.00073 -0.00025 -0.00408 0.00074 0.00023 121 6PY 0.00005 -0.00021 0.00000 0.00001 0.00018 122 6PZ -0.00052 0.00020 0.00042 0.00095 -0.00006 123 7D 0 0.00024 0.00069 0.00226 0.00137 -0.00039 124 7D+1 -0.00052 0.00016 0.00163 0.00089 0.00042 125 7D-1 0.00060 0.00051 -0.00214 0.00815 -0.00009 126 7D+2 0.00197 -0.00014 0.00198 -0.00202 0.00210 127 7D-2 -0.00144 0.00064 0.00174 0.00357 -0.00148 128 8D 0 -0.00003 0.00011 0.00059 0.00021 0.00003 129 8D+1 -0.00002 0.00002 0.00041 0.00016 0.00012 130 8D-1 0.00033 0.00006 -0.00058 0.00241 0.00003 131 8D+2 0.00022 0.00006 0.00082 -0.00040 0.00050 132 8D-2 -0.00021 0.00004 0.00049 0.00102 -0.00039 133 7 Ag 1S 0.00024 -0.00005 0.00038 0.00021 -0.00006 134 2S 0.00221 -0.00155 0.01399 -0.00525 0.00381 135 3S 0.00187 0.00122 0.01518 -0.00745 0.00077 136 4PX 0.00113 -0.00013 0.00252 -0.00342 0.00059 137 4PY -0.00049 0.00015 -0.00306 0.00131 -0.00040 138 4PZ -0.00009 -0.00007 -0.00036 0.00055 0.00014 139 5PX -0.00264 0.00065 -0.00617 0.00705 -0.00156 140 5PY 0.00148 -0.00099 0.00709 -0.00232 0.00122 141 5PZ 0.00030 0.00022 0.00032 -0.00037 -0.00037 142 6PX -0.00095 0.00036 -0.00489 0.00145 -0.00057 143 6PY 0.00002 -0.00039 0.00110 -0.00077 0.00057 144 6PZ 0.00005 -0.00010 -0.00012 -0.00015 0.00018 145 7D 0 -0.00147 0.00042 -0.00224 0.00305 -0.00089 146 7D+1 -0.00013 -0.00025 -0.00011 -0.00104 0.00038 147 7D-1 0.00051 0.00061 0.00025 0.00150 -0.00143 148 7D+2 0.00017 0.00040 -0.00286 -0.00269 -0.00022 149 7D-2 -0.00171 0.00069 -0.00036 0.00138 -0.00100 150 8D 0 -0.00019 -0.00001 -0.00075 0.00092 -0.00026 151 8D+1 0.00012 -0.00003 0.00000 -0.00041 0.00008 152 8D-1 -0.00002 0.00007 0.00003 0.00053 -0.00031 153 8D+2 0.00038 -0.00002 -0.00106 -0.00085 -0.00002 154 8D-2 -0.00021 0.00002 -0.00017 0.00054 -0.00027 155 8 N 1S 0.00027 -0.00002 -0.00288 -0.00016 -0.00013 156 2S -0.00064 0.00005 0.00641 0.00020 0.00030 157 3S -0.00134 0.00013 0.01019 0.00079 0.00033 158 4PX -0.00118 0.00004 0.01220 -0.00041 0.00027 159 4PY 0.00033 0.00000 0.00355 -0.00202 0.00044 160 4PZ 0.00001 -0.00001 0.00001 -0.00039 -0.00018 161 5PX -0.00090 -0.00006 0.01052 0.00007 0.00027 162 5PY 0.00022 0.00002 0.00314 -0.00147 0.00036 163 5PZ 0.00004 0.00012 0.00020 -0.00004 -0.00001 164 9 C 1S -0.00001 0.00001 0.00021 -0.00012 -0.00003 165 2S 0.00003 -0.00003 -0.00022 0.00003 0.00000 166 3S -0.00014 -0.00004 0.00252 -0.00034 0.00014 167 4PX -0.00007 0.00001 -0.00217 0.00068 0.00002 168 4PY -0.00034 0.00017 -0.00614 0.00257 -0.00105 169 4PZ -0.00036 0.00003 0.00184 0.00059 0.00019 170 5PX 0.00015 -0.00021 -0.00257 0.00007 -0.00002 171 5PY -0.00016 0.00009 -0.00371 0.00140 -0.00052 172 5PZ -0.00013 0.00002 -0.00073 0.00025 -0.00002 173 10 C 1S 0.00005 -0.00001 -0.00012 0.00001 0.00005 174 2S -0.00014 0.00004 0.00053 0.00011 -0.00012 175 3S -0.00013 -0.00004 -0.00017 -0.00003 -0.00011 176 4PX -0.00021 0.00004 0.00183 0.00026 -0.00027 177 4PY 0.00000 0.00001 -0.00050 0.00083 -0.00039 178 4PZ 0.00000 0.00001 0.00005 -0.00013 -0.00015 179 5PX -0.00023 -0.00011 0.00065 0.00048 -0.00003 180 5PY -0.00014 0.00005 -0.00121 0.00084 -0.00033 181 5PZ -0.00002 -0.00003 0.00151 -0.00016 0.00006 182 11 C 1S 0.00004 0.00000 -0.00012 -0.00011 -0.00004 183 2S -0.00008 0.00002 0.00030 0.00018 0.00005 184 3S -0.00045 0.00000 0.00296 0.00046 -0.00003 185 4PX -0.00010 0.00002 -0.00009 0.00019 0.00002 186 4PY 0.00027 -0.00012 0.00647 -0.00178 0.00063 187 4PZ -0.00004 0.00001 -0.00129 0.00021 0.00014 188 5PX 0.00014 0.00001 -0.00069 -0.00014 0.00003 189 5PY 0.00033 -0.00012 0.00597 -0.00196 0.00063 190 5PZ -0.00005 -0.00011 -0.00104 0.00048 -0.00001 191 12 C 1S 0.00004 0.00000 -0.00011 -0.00001 -0.00002 192 2S -0.00012 0.00000 0.00074 0.00008 0.00001 193 3S -0.00020 0.00001 0.00010 -0.00009 0.00005 194 4PX -0.00022 -0.00003 0.00132 0.00029 0.00020 195 4PY -0.00022 0.00002 -0.00299 0.00087 -0.00008 196 4PZ 0.00002 0.00000 0.00000 0.00030 -0.00001 197 5PX -0.00018 0.00008 0.00100 -0.00010 0.00000 198 5PY -0.00024 0.00004 -0.00331 0.00119 -0.00023 199 5PZ 0.00021 -0.00002 -0.00115 -0.00014 0.00007 200 13 C 1S 0.00000 -0.00001 0.00046 -0.00018 0.00003 201 2S 0.00002 0.00005 -0.00097 0.00035 -0.00003 202 3S -0.00012 0.00002 0.00155 0.00057 0.00004 203 4PX -0.00001 0.00008 -0.00005 -0.00002 -0.00019 204 4PY -0.00010 0.00010 -0.00558 0.00072 -0.00016 205 4PZ 0.00036 -0.00004 -0.00294 0.00061 0.00031 206 5PX 0.00014 0.00013 -0.00142 -0.00042 -0.00001 207 5PY -0.00005 0.00003 -0.00223 0.00027 -0.00014 208 5PZ 0.00006 -0.00012 0.00099 -0.00020 0.00004 209 14 H 1S -0.00001 0.00000 0.00009 0.00007 -0.00002 210 2S 0.00013 -0.00001 -0.00064 -0.00008 0.00001 211 15 H 1S 0.00002 0.00000 -0.00198 0.00060 -0.00001 212 2S 0.00024 -0.00002 -0.00220 0.00025 0.00011 213 16 H 1S 0.00009 0.00000 -0.00070 -0.00018 -0.00004 214 2S 0.00015 -0.00004 -0.00213 -0.00001 -0.00009 215 17 H 1S 0.00008 0.00000 -0.00066 -0.00018 -0.00003 216 2S 0.00025 0.00001 -0.00205 -0.00020 -0.00001 217 18 H 1S 0.00009 0.00002 -0.00068 -0.00027 -0.00021 218 2S 0.00022 -0.00005 -0.00174 -0.00028 -0.00026 76 77 78 79 80 76 6PX 0.01235 77 6PY 0.00456 0.00606 78 6PZ -0.00107 -0.00072 0.00131 79 7D 0 -0.02135 0.02413 0.00014 0.75169 80 7D+1 0.03264 0.01516 0.00647 -0.00038 0.75107 81 7D-1 0.01150 0.01987 -0.01998 0.00014 -0.00062 82 7D+2 0.02259 0.01858 -0.00062 -0.00054 -0.00035 83 7D-2 -0.01459 -0.00514 0.00222 0.00107 0.00208 84 8D 0 -0.00600 0.00670 0.00011 0.20959 0.00067 85 8D+1 0.00957 0.00443 0.00174 0.00037 0.21240 86 8D-1 0.00333 0.00573 -0.00564 -0.00132 -0.00027 87 8D+2 0.00612 0.00523 -0.00015 0.00013 -0.00067 88 8D-2 -0.00411 -0.00133 0.00064 0.00027 0.00092 89 5 Ag 1S -0.00252 -0.00228 -0.00053 0.00056 -0.00023 90 2S 0.00054 0.00045 0.00444 -0.00939 -0.00798 91 3S -0.00041 -0.00467 0.00184 -0.04919 -0.02408 92 4PX 0.00018 -0.00026 0.00074 -0.00366 0.00002 93 4PY 0.00534 -0.00065 -0.00015 -0.00858 -0.00574 94 4PZ -0.00021 0.00006 0.00031 0.00588 -0.00348 95 5PX 0.00108 0.00105 -0.00120 0.00763 0.00223 96 5PY -0.00355 0.00504 -0.00078 0.02141 0.01259 97 5PZ 0.00004 -0.00094 -0.00014 -0.01497 0.01032 98 6PX -0.00054 0.00037 -0.00019 0.01018 0.00462 99 6PY 0.01172 0.00552 -0.00213 0.00170 0.03746 100 6PZ -0.00076 -0.00100 -0.00056 -0.00160 0.00313 101 7D 0 0.00022 -0.01091 0.00139 -0.00676 -0.00776 102 7D+1 -0.00222 -0.00560 -0.00328 -0.00850 -0.00077 103 7D-1 -0.02550 -0.01527 0.00332 -0.01633 0.01126 104 7D+2 0.01318 -0.00731 0.00142 -0.00103 -0.01121 105 7D-2 0.00066 -0.00584 -0.00363 0.00503 0.00172 106 8D 0 0.00007 -0.00284 0.00029 0.00001 -0.00033 107 8D+1 -0.00059 -0.00146 -0.00088 -0.00091 -0.00046 108 8D-1 -0.00747 -0.00444 0.00100 -0.00142 0.00061 109 8D+2 0.00362 -0.00206 0.00039 0.00058 -0.00173 110 8D-2 -0.00001 -0.00183 -0.00096 0.00119 0.00015 111 6 Ag 1S -0.00244 -0.00074 -0.00043 -0.00005 0.00042 112 2S -0.00930 0.01053 0.00304 0.00806 0.00278 113 3S -0.01111 0.00388 0.00242 0.02826 -0.01723 114 4PX 0.00071 -0.00001 0.00027 -0.00068 -0.00100 115 4PY -0.00003 0.00018 0.00053 -0.00007 0.00043 116 4PZ -0.00050 0.00027 0.00021 0.00080 0.00011 117 5PX -0.00419 0.00062 0.00003 0.00295 0.00182 118 5PY 0.00086 -0.00036 -0.00107 -0.00197 0.00038 119 5PZ 0.00070 -0.00027 -0.00008 -0.00028 0.00064 120 6PX -0.00730 -0.00316 0.00152 -0.00331 -0.03131 121 6PY 0.00379 0.00188 -0.00111 -0.00417 0.02248 122 6PZ 0.00175 0.00113 0.00014 0.00019 0.00406 123 7D 0 -0.00282 0.00491 -0.00021 -0.00178 0.00025 124 7D+1 -0.02578 -0.01578 0.00285 0.00028 -0.00070 125 7D-1 0.01281 0.01266 -0.00084 -0.00142 -0.00019 126 7D+2 0.00769 0.00334 -0.00314 -0.00259 0.00049 127 7D-2 0.01021 0.00626 0.00047 -0.00050 0.00232 128 8D 0 -0.00055 0.00130 -0.00009 -0.00023 -0.00008 129 8D+1 -0.00765 -0.00468 0.00085 -0.00018 -0.00055 130 8D-1 0.00359 0.00377 -0.00031 -0.00051 -0.00003 131 8D+2 0.00236 0.00079 -0.00091 -0.00159 0.00009 132 8D-2 0.00292 0.00176 0.00014 -0.00011 0.00050 133 7 Ag 1S -0.00017 -0.00027 -0.00066 -0.00112 0.00024 134 2S 0.01249 0.00632 0.00058 -0.00285 0.00106 135 3S 0.01067 0.00087 -0.00031 0.01424 0.01926 136 4PX 0.00077 -0.00107 -0.00010 -0.00144 0.00057 137 4PY 0.00049 0.00113 0.00054 0.00143 -0.00082 138 4PZ -0.00052 -0.00010 0.00001 0.00049 0.00032 139 5PX -0.00405 0.00095 0.00034 0.00357 0.00166 140 5PY 0.00058 -0.00139 -0.00074 -0.00358 -0.00107 141 5PZ 0.00050 0.00030 0.00005 -0.00084 -0.00050 142 6PX -0.00815 -0.00270 0.00177 0.01076 -0.03196 143 6PY -0.00236 -0.00175 0.00051 -0.00196 -0.01901 144 6PZ -0.00101 -0.00049 -0.00004 -0.00272 -0.00316 145 7D 0 -0.00332 0.00656 0.00258 0.00117 -0.00065 146 7D+1 0.02895 0.01136 -0.00490 0.00057 0.00040 147 7D-1 0.00911 0.00908 -0.00218 -0.00132 -0.00132 148 7D+2 -0.00950 -0.00589 0.00178 0.00008 -0.00090 149 7D-2 -0.00726 -0.00133 0.00007 0.00027 -0.00069 150 8D 0 -0.00103 0.00182 0.00077 0.00010 -0.00021 151 8D+1 0.00863 0.00342 -0.00144 0.00002 0.00014 152 8D-1 0.00269 0.00268 -0.00065 -0.00005 -0.00019 153 8D+2 -0.00280 -0.00171 0.00054 -0.00001 -0.00023 154 8D-2 -0.00214 -0.00031 0.00006 0.00004 -0.00022 155 8 N 1S 0.00223 0.00324 0.00053 0.00035 -0.00044 156 2S -0.00396 -0.00611 -0.00100 -0.00107 0.00101 157 3S -0.00118 -0.00455 -0.00100 0.00037 0.00199 158 4PX 0.00661 0.00177 0.00084 -0.00160 0.00198 159 4PY 0.00196 -0.00158 0.00036 -0.00065 0.00041 160 4PZ 0.00136 0.00138 -0.00117 0.00011 -0.00002 161 5PX 0.00244 -0.00114 -0.00039 -0.00462 0.00306 162 5PY 0.00138 -0.00086 0.00008 -0.00057 0.00032 163 5PZ -0.00032 -0.00042 0.00018 0.00010 0.00065 164 9 C 1S 0.00124 0.00115 0.00036 0.00001 -0.00010 165 2S -0.00153 -0.00166 -0.00072 -0.00011 0.00000 166 3S 0.00060 -0.00034 -0.00071 -0.00082 0.00331 167 4PX 0.00183 0.00280 0.00154 0.00045 -0.00004 168 4PY -0.01271 -0.00585 0.00287 0.00175 -0.00137 169 4PZ 0.00428 0.00353 0.00268 -0.00037 0.00066 170 5PX 0.00067 0.00132 0.00001 -0.00099 -0.00424 171 5PY -0.00510 -0.00175 0.00113 -0.00024 0.00095 172 5PZ -0.00045 -0.00028 0.00024 0.00152 -0.00120 173 10 C 1S 0.00103 0.00086 -0.00009 0.00003 0.00001 174 2S -0.00135 -0.00092 0.00018 -0.00002 0.00020 175 3S -0.00037 -0.00006 -0.00008 -0.00012 -0.00206 176 4PX -0.00582 -0.00531 -0.00116 -0.00019 0.00006 177 4PY -0.00952 -0.00496 0.00217 0.00025 -0.00026 178 4PZ 0.00425 0.00443 0.00143 0.00002 0.00002 179 5PX -0.00054 -0.00078 -0.00014 -0.00094 -0.00353 180 5PY -0.00455 -0.00218 0.00086 0.00101 -0.00013 181 5PZ 0.00182 0.00136 0.00005 -0.00156 0.00037 182 11 C 1S 0.00179 0.00174 0.00032 0.00004 -0.00005 183 2S -0.00232 -0.00244 -0.00041 -0.00003 0.00012 184 3S -0.00102 -0.00171 -0.00010 -0.00186 0.00057 185 4PX -0.00346 -0.00343 -0.00022 -0.00006 0.00008 186 4PY 0.00118 -0.00130 -0.00044 -0.00140 0.00108 187 4PZ 0.00297 0.00272 0.00002 0.00029 -0.00004 188 5PX 0.00033 0.00062 0.00016 0.00010 0.00086 189 5PY 0.00218 -0.00048 -0.00031 -0.00194 0.00109 190 5PZ 0.00060 0.00085 0.00023 -0.00042 -0.00285 191 12 C 1S 0.00085 0.00085 0.00000 0.00002 -0.00009 192 2S -0.00101 -0.00101 0.00007 -0.00017 0.00025 193 3S 0.00031 0.00013 0.00089 0.00106 0.00025 194 4PX 0.00107 0.00045 -0.00012 -0.00013 0.00050 195 4PY 0.00644 0.00373 -0.00225 0.00073 -0.00047 196 4PZ -0.00612 -0.00527 0.00010 -0.00004 0.00005 197 5PX -0.00037 -0.00080 -0.00008 0.00039 0.00210 198 5PY 0.00180 0.00186 -0.00083 0.00120 -0.00080 199 5PZ -0.00035 0.00004 -0.00019 0.00137 -0.00099 200 13 C 1S 0.00164 0.00143 0.00032 0.00001 0.00010 201 2S -0.00181 -0.00144 -0.00023 0.00001 0.00015 202 3S -0.00025 -0.00060 0.00000 -0.00197 -0.00120 203 4PX -0.00066 -0.00068 -0.00002 -0.00008 -0.00027 204 4PY 0.00737 0.00427 -0.00194 0.00137 -0.00110 205 4PZ -0.00643 -0.00450 0.00073 0.00036 -0.00043 206 5PX -0.00003 0.00017 0.00081 0.00151 0.00214 207 5PY 0.00334 0.00204 -0.00079 -0.00076 0.00083 208 5PZ -0.00108 -0.00125 0.00025 -0.00302 -0.00035 209 14 H 1S 0.00033 0.00035 -0.00017 0.00003 -0.00003 210 2S 0.00059 0.00086 -0.00006 0.00032 0.00033 211 15 H 1S -0.00011 0.00091 0.00151 0.00026 -0.00009 212 2S -0.00009 0.00081 0.00115 0.00030 -0.00006 213 16 H 1S 0.00259 0.00271 0.00082 0.00009 -0.00006 214 2S 0.00099 0.00157 0.00074 0.00087 -0.00120 215 17 H 1S 0.00145 0.00151 0.00010 0.00009 -0.00017 216 2S 0.00073 0.00120 -0.00010 0.00104 -0.00035 217 18 H 1S 0.00084 0.00083 -0.00039 0.00002 -0.00018 218 2S -0.00037 0.00013 -0.00037 -0.00060 -0.00105 81 82 83 84 85 81 7D-1 0.75020 82 7D+2 -0.00216 0.74512 83 7D-2 -0.00007 -0.00349 0.74078 84 8D 0 -0.00161 0.00034 0.00002 0.05855 85 8D+1 -0.00030 -0.00074 0.00083 0.00032 0.06014 86 8D-1 0.21200 -0.00087 0.00021 -0.00081 -0.00011 87 8D+2 -0.00101 0.20892 -0.00111 0.00020 -0.00036 88 8D-2 0.00031 -0.00104 0.20772 0.00001 0.00033 89 5 Ag 1S 0.00018 0.00221 0.00041 -0.00077 -0.00062 90 2S -0.00899 0.00031 0.02643 -0.00298 -0.00198 91 3S -0.02091 -0.02263 0.07315 -0.01341 -0.00672 92 4PX -0.00523 -0.01273 -0.00028 -0.00071 0.00012 93 4PY -0.00813 -0.00721 0.01758 -0.00218 -0.00111 94 4PZ -0.00660 0.00350 -0.00516 0.00132 -0.00082 95 5PX 0.01000 0.02615 -0.01208 0.00213 0.00061 96 5PY 0.02421 0.01437 -0.03934 0.00663 0.00363 97 5PZ 0.01640 -0.00913 0.01265 -0.00422 0.00291 98 6PX 0.00070 -0.00723 -0.00841 0.00272 0.00132 99 6PY 0.01876 -0.00862 0.00644 0.00030 0.01117 100 6PZ 0.00401 -0.00182 0.00543 -0.00039 0.00095 101 7D 0 -0.01588 -0.00406 0.00244 -0.00060 -0.00050 102 7D+1 0.01177 -0.01090 0.00090 -0.00106 -0.00027 103 7D-1 0.01507 -0.00574 0.01437 -0.00145 0.00084 104 7D+2 -0.00281 0.01592 0.02787 0.00180 -0.00211 105 7D-2 0.01469 0.02788 -0.00576 0.00082 0.00049 106 8D 0 -0.00150 -0.00079 -0.00085 0.00037 0.00036 107 8D+1 0.00127 -0.00096 -0.00051 0.00012 -0.00015 108 8D-1 0.00176 -0.00079 0.00173 0.00046 -0.00049 109 8D+2 -0.00025 0.00246 0.00680 0.00073 -0.00019 110 8D-2 0.00091 0.00396 0.00048 0.00021 0.00005 111 6 Ag 1S -0.00049 0.00143 -0.00004 -0.00017 0.00015 112 2S 0.00500 0.01656 -0.00514 0.00392 0.00089 113 3S -0.03591 0.01084 -0.01049 0.00870 -0.00513 114 4PX -0.00092 -0.00068 0.00255 -0.00007 -0.00016 115 4PY 0.00050 -0.00214 -0.00129 0.00011 0.00001 116 4PZ -0.00054 -0.00011 -0.00060 0.00013 0.00000 117 5PX 0.00234 0.00224 -0.00049 0.00086 0.00047 118 5PY 0.00982 0.00183 0.00268 -0.00053 0.00022 119 5PZ 0.00022 0.00232 0.00111 0.00004 0.00019 120 6PX -0.01121 0.00930 -0.01421 -0.00074 -0.00924 121 6PY 0.01398 -0.00403 0.00984 -0.00112 0.00665 122 6PZ 0.00065 -0.00393 -0.00074 0.00003 0.00120 123 7D 0 0.00104 -0.00266 0.00067 -0.00028 -0.00015 124 7D+1 0.00039 0.00049 -0.00233 -0.00017 -0.00058 125 7D-1 0.00334 0.00190 0.00118 -0.00118 -0.00016 126 7D+2 -0.00224 -0.00710 -0.00284 -0.00077 0.00031 127 7D-2 0.00136 0.00370 0.00178 -0.00053 0.00084 128 8D 0 0.00106 -0.00081 0.00063 -0.00004 -0.00007 129 8D+1 0.00027 0.00026 -0.00087 -0.00011 -0.00027 130 8D-1 0.00143 -0.00042 0.00016 -0.00037 -0.00004 131 8D+2 0.00056 -0.00274 -0.00119 -0.00049 0.00008 132 8D-2 0.00002 0.00116 -0.00038 -0.00014 0.00021 133 7 Ag 1S -0.00045 0.00031 -0.00010 -0.00028 0.00004 134 2S 0.00005 0.00976 0.01333 -0.00015 0.00024 135 3S -0.01255 -0.00215 -0.00341 0.00404 0.00572 136 4PX -0.00048 -0.00114 -0.00067 -0.00040 -0.00001 137 4PY 0.00063 -0.00034 0.00234 0.00020 -0.00015 138 4PZ -0.00051 0.00008 0.00038 -0.00002 0.00002 139 5PX -0.00071 0.00094 0.00002 0.00125 0.00061 140 5PY 0.00337 0.00170 -0.00069 -0.00106 -0.00034 141 5PZ 0.00094 0.00002 0.00002 -0.00014 -0.00006 142 6PX -0.01775 0.00509 -0.00714 0.00331 -0.00940 143 6PY -0.00630 0.00419 -0.00696 -0.00050 -0.00561 144 6PZ -0.00231 0.00336 -0.00049 -0.00080 -0.00095 145 7D 0 0.00079 -0.00022 0.00019 0.00028 -0.00004 146 7D+1 -0.00128 -0.00016 0.00040 -0.00013 0.00015 147 7D-1 0.00211 -0.00047 -0.00119 -0.00016 -0.00026 148 7D+2 0.00014 -0.00128 0.00042 -0.00048 -0.00033 149 7D-2 0.00051 -0.00216 0.00028 -0.00052 -0.00009 150 8D 0 0.00034 -0.00070 -0.00082 0.00001 -0.00003 151 8D+1 -0.00040 -0.00003 0.00027 -0.00007 0.00006 152 8D-1 0.00041 -0.00014 -0.00022 0.00003 -0.00004 153 8D+2 -0.00026 -0.00098 0.00021 -0.00015 -0.00010 154 8D-2 0.00016 -0.00027 -0.00010 -0.00015 -0.00004 155 8 N 1S -0.00018 -0.00097 0.00088 0.00003 -0.00007 156 2S 0.00031 0.00249 -0.00210 -0.00012 0.00017 157 3S 0.00236 0.00423 -0.00360 0.00030 0.00047 158 4PX 0.00098 0.00420 -0.00400 -0.00010 0.00051 159 4PY 0.00008 0.00034 -0.00066 -0.00021 0.00012 160 4PZ -0.00005 -0.00010 0.00004 0.00008 -0.00001 161 5PX -0.00291 0.00240 -0.00362 -0.00119 0.00087 162 5PY -0.00019 0.00077 -0.00032 -0.00021 0.00009 163 5PZ -0.00074 0.00013 0.00045 0.00002 0.00018 164 9 C 1S 0.00002 -0.00011 -0.00003 0.00006 -0.00004 165 2S 0.00004 0.00029 0.00005 -0.00014 0.00005 166 3S -0.00090 0.00136 -0.00031 -0.00038 0.00101 167 4PX -0.00009 -0.00005 0.00029 0.00006 -0.00007 168 4PY -0.00037 -0.00193 0.00029 0.00066 -0.00043 169 4PZ 0.00043 0.00142 -0.00116 -0.00022 0.00020 170 5PX 0.00111 -0.00160 -0.00217 -0.00020 -0.00126 171 5PY 0.00062 -0.00095 0.00023 0.00000 0.00025 172 5PZ 0.00169 0.00038 0.00032 0.00041 -0.00035 173 10 C 1S -0.00001 -0.00006 0.00014 -0.00002 -0.00001 174 2S 0.00022 0.00034 -0.00014 0.00005 0.00007 175 3S -0.00040 -0.00068 -0.00226 0.00015 -0.00062 176 4PX 0.00018 0.00039 -0.00066 0.00003 0.00008 177 4PY -0.00010 -0.00034 0.00039 0.00008 -0.00009 178 4PZ 0.00001 0.00007 -0.00002 -0.00001 0.00003 179 5PX 0.00042 -0.00015 -0.00172 -0.00021 -0.00102 180 5PY -0.00022 -0.00062 0.00058 0.00031 -0.00003 181 5PZ 0.00080 0.00117 -0.00061 -0.00046 0.00012 182 11 C 1S -0.00001 -0.00014 0.00011 -0.00001 0.00000 183 2S 0.00017 0.00030 -0.00016 0.00001 0.00003 184 3S -0.00104 0.00212 -0.00149 -0.00053 0.00020 185 4PX 0.00005 0.00027 -0.00016 0.00002 0.00003 186 4PY 0.00026 0.00177 -0.00046 -0.00055 0.00033 187 4PZ -0.00009 -0.00031 0.00010 0.00007 -0.00007 188 5PX 0.00116 0.00032 0.00064 -0.00001 0.00025 189 5PY 0.00063 0.00167 -0.00076 -0.00068 0.00032 190 5PZ 0.00173 -0.00014 -0.00011 -0.00014 -0.00083 191 12 C 1S 0.00002 -0.00011 0.00015 0.00001 -0.00002 192 2S 0.00023 0.00043 -0.00026 -0.00004 0.00006 193 3S -0.00165 0.00008 -0.00180 0.00042 0.00001 194 4PX 0.00005 0.00056 -0.00070 -0.00010 0.00007 195 4PY -0.00009 -0.00061 0.00046 0.00026 -0.00011 196 4PZ -0.00005 0.00001 -0.00001 -0.00003 0.00001 197 5PX -0.00287 -0.00015 -0.00113 0.00020 0.00059 198 5PY 0.00010 -0.00101 0.00041 0.00040 -0.00023 199 5PZ 0.00183 -0.00109 0.00012 0.00038 -0.00030 200 13 C 1S -0.00005 -0.00003 -0.00003 0.00005 0.00000 201 2S -0.00004 0.00017 0.00009 -0.00011 0.00007 202 3S 0.00085 0.00137 -0.00001 -0.00075 -0.00030 203 4PX 0.00025 0.00034 0.00008 0.00004 0.00002 204 4PY -0.00034 -0.00194 0.00031 0.00049 -0.00032 205 4PZ -0.00042 -0.00150 0.00123 0.00000 -0.00025 206 5PX -0.00301 -0.00067 -0.00092 0.00052 0.00059 207 5PY -0.00006 -0.00073 -0.00001 -0.00018 0.00026 208 5PZ -0.00309 -0.00045 0.00015 -0.00085 -0.00010 209 14 H 1S 0.00000 -0.00007 0.00000 0.00001 -0.00001 210 2S 0.00061 -0.00030 0.00037 0.00008 0.00008 211 15 H 1S -0.00006 -0.00030 0.00032 -0.00003 -0.00003 212 2S -0.00115 -0.00061 0.00130 -0.00001 -0.00004 213 16 H 1S -0.00002 -0.00023 0.00029 0.00002 -0.00001 214 2S -0.00062 -0.00135 0.00058 0.00024 -0.00035 215 17 H 1S -0.00001 -0.00029 0.00031 0.00005 -0.00004 216 2S 0.00001 -0.00155 0.00053 0.00031 -0.00011 217 18 H 1S 0.00004 -0.00004 0.00028 0.00001 0.00004 218 2S -0.00089 -0.00173 0.00088 -0.00015 -0.00022 86 87 88 89 90 86 8D-1 0.06000 87 8D+2 -0.00034 0.05869 88 8D-2 0.00016 -0.00035 0.05830 89 5 Ag 1S -0.00076 -0.00098 0.00196 0.98543 90 2S -0.00210 0.00139 0.00711 -0.01384 0.20913 91 3S -0.00532 -0.00609 0.02037 -0.00944 0.03528 92 4PX -0.00110 -0.00262 -0.00035 0.00117 0.02172 93 4PY -0.00188 -0.00164 0.00331 -0.00013 -0.00339 94 4PZ -0.00167 0.00062 -0.00100 -0.00039 -0.00656 95 5PX 0.00273 0.00716 -0.00337 0.01176 -0.01913 96 5PY 0.00739 0.00457 -0.01078 -0.00076 0.00611 97 5PZ 0.00469 -0.00254 0.00354 -0.00267 0.00458 98 6PX 0.00006 -0.00195 -0.00237 0.00163 0.01000 99 6PY 0.00532 -0.00279 0.00186 0.00046 -0.00025 100 6PZ 0.00108 -0.00047 0.00151 0.00166 -0.00608 101 7D 0 -0.00173 -0.00156 -0.00007 0.00008 0.02767 102 7D+1 0.00176 -0.00088 -0.00015 -0.00003 0.00819 103 7D-1 0.00160 -0.00071 0.00210 -0.00010 -0.00077 104 7D+2 0.00074 0.00555 0.00684 0.00025 0.01036 105 7D-2 0.00145 0.00402 -0.00151 0.00020 0.00110 106 8D 0 0.00034 -0.00039 -0.00042 0.00341 0.00283 107 8D+1 -0.00010 0.00033 -0.00025 0.00103 0.00106 108 8D-1 -0.00027 0.00003 -0.00005 -0.00006 -0.00010 109 8D+2 0.00035 0.00100 0.00162 -0.00046 0.00438 110 8D-2 -0.00049 0.00006 0.00015 0.00023 -0.00018 111 6 Ag 1S -0.00045 0.00024 -0.00014 0.00138 0.00173 112 2S 0.00304 0.00714 -0.00145 0.00137 0.12406 113 3S -0.00993 0.00388 -0.00261 0.00009 0.02425 114 4PX -0.00017 -0.00030 0.00066 -0.00016 -0.00924 115 4PY 0.00035 -0.00035 -0.00020 0.00032 0.01823 116 4PZ -0.00008 0.00004 -0.00004 0.00004 0.00338 117 5PX 0.00070 0.00099 -0.00005 0.00471 0.02507 118 5PY 0.00281 0.00034 0.00074 -0.00459 -0.02041 119 5PZ 0.00000 0.00057 0.00028 -0.00069 -0.00296 120 6PX -0.00311 0.00288 -0.00406 -0.00320 0.00423 121 6PY 0.00416 -0.00100 0.00276 0.00261 0.00142 122 6PZ 0.00025 -0.00115 -0.00021 -0.00053 0.00517 123 7D 0 0.00034 -0.00149 0.00021 0.00072 -0.01196 124 7D+1 0.00007 -0.00001 -0.00048 -0.00012 -0.00746 125 7D-1 0.00148 -0.00047 0.00005 -0.00020 0.00972 126 7D+2 0.00028 -0.00260 -0.00085 0.00241 -0.00185 127 7D-2 0.00012 0.00129 -0.00035 -0.00039 -0.02944 128 8D 0 0.00031 -0.00047 0.00019 -0.00076 -0.00431 129 8D+1 0.00007 0.00004 -0.00021 -0.00054 -0.00172 130 8D-1 0.00058 -0.00037 -0.00003 0.00074 0.00249 131 8D+2 0.00039 -0.00097 -0.00035 -0.00108 0.00097 132 8D-2 -0.00006 0.00040 -0.00035 -0.00197 -0.00767 133 7 Ag 1S -0.00013 0.00021 0.00010 0.00143 -0.00105 134 2S 0.00043 0.00264 0.00314 -0.00134 -0.04032 135 3S -0.00410 -0.00111 -0.00143 0.00101 -0.01726 136 4PX -0.00025 -0.00048 0.00001 0.00032 -0.01134 137 4PY -0.00003 -0.00033 0.00028 -0.00050 -0.00423 138 4PZ -0.00009 -0.00007 -0.00003 -0.00002 -0.00055 139 5PX 0.00007 0.00071 0.00002 0.00254 0.02425 140 5PY 0.00103 0.00048 -0.00028 -0.00024 0.00446 141 5PZ 0.00021 0.00006 0.00004 0.00023 0.00128 142 6PX -0.00510 0.00166 -0.00194 -0.00238 0.00677 143 6PY -0.00180 0.00122 -0.00205 -0.00197 -0.00183 144 6PZ -0.00067 0.00094 -0.00014 0.00024 -0.00194 145 7D 0 0.00005 -0.00023 0.00013 -0.00045 0.00473 146 7D+1 -0.00049 -0.00015 0.00023 0.00004 -0.00319 147 7D-1 0.00037 -0.00015 -0.00012 -0.00005 -0.00001 148 7D+2 -0.00048 -0.00111 0.00029 -0.00093 -0.02018 149 7D-2 -0.00031 -0.00048 0.00017 0.00077 0.00797 150 8D 0 0.00006 -0.00024 -0.00019 -0.00050 0.00261 151 8D+1 -0.00015 -0.00003 0.00011 0.00016 -0.00101 152 8D-1 0.00007 -0.00005 -0.00001 -0.00003 -0.00003 153 8D+2 -0.00021 -0.00051 0.00013 -0.00014 -0.00661 154 8D-2 -0.00006 -0.00002 0.00001 -0.00031 0.00386 155 8 N 1S -0.00003 -0.00020 0.00016 -0.00023 -0.00528 156 2S 0.00006 0.00060 -0.00040 0.00015 0.01189 157 3S 0.00064 0.00116 -0.00087 0.00105 0.02372 158 4PX 0.00030 0.00124 -0.00086 0.00070 0.02513 159 4PY -0.00001 -0.00004 -0.00018 0.00001 -0.00129 160 4PZ -0.00004 -0.00006 0.00005 -0.00007 -0.00033 161 5PX -0.00086 0.00080 -0.00099 0.00324 0.02389 162 5PY -0.00011 0.00012 -0.00012 0.00006 -0.00075 163 5PZ -0.00022 0.00007 0.00009 0.00004 0.00097 164 9 C 1S 0.00002 -0.00004 0.00004 -0.00001 0.00033 165 2S -0.00003 0.00009 -0.00006 0.00006 -0.00089 166 3S -0.00035 0.00034 -0.00020 0.00024 0.00337 167 4PX -0.00003 -0.00011 -0.00002 -0.00010 -0.00094 168 4PY 0.00002 -0.00052 0.00033 0.00009 0.00255 169 4PZ 0.00016 0.00049 -0.00047 0.00027 0.00714 170 5PX 0.00039 -0.00047 -0.00053 -0.00021 -0.00559 171 5PY 0.00025 -0.00025 0.00019 0.00003 0.00096 172 5PZ 0.00048 0.00010 0.00007 -0.00043 0.00004 173 10 C 1S -0.00003 -0.00008 0.00000 0.00008 -0.00072 174 2S 0.00009 0.00018 0.00002 -0.00005 0.00257 175 3S -0.00005 -0.00013 -0.00049 -0.00018 -0.00050 176 4PX 0.00005 0.00018 -0.00006 0.00018 0.00461 177 4PY -0.00006 -0.00022 0.00014 0.00001 -0.00107 178 4PZ -0.00001 0.00005 -0.00001 -0.00005 0.00007 179 5PX 0.00016 0.00001 -0.00045 0.00041 0.00347 180 5PY -0.00006 -0.00018 0.00019 0.00000 0.00091 181 5PZ 0.00023 0.00034 -0.00019 0.00010 0.00148 182 11 C 1S -0.00002 -0.00004 0.00003 0.00010 -0.00041 183 2S 0.00007 0.00008 -0.00007 -0.00012 0.00116 184 3S -0.00030 0.00065 -0.00049 0.00051 0.00870 185 4PX 0.00006 0.00009 -0.00005 -0.00005 0.00129 186 4PY -0.00008 0.00032 -0.00033 -0.00001 -0.00156 187 4PZ 0.00000 -0.00004 0.00005 0.00008 0.00018 188 5PX 0.00034 0.00007 0.00017 -0.00014 -0.00204 189 5PY 0.00006 0.00032 -0.00036 0.00002 -0.00166 190 5PZ 0.00053 -0.00001 -0.00003 0.00024 0.00043 191 12 C 1S -0.00003 -0.00009 0.00003 0.00007 -0.00070 192 2S 0.00011 0.00019 -0.00005 0.00000 0.00251 193 3S -0.00042 0.00009 -0.00042 -0.00070 -0.00027 194 4PX 0.00004 0.00028 -0.00014 0.00040 0.00481 195 4PY 0.00003 -0.00005 0.00012 0.00004 0.00127 196 4PZ 0.00000 -0.00003 -0.00001 0.00001 -0.00015 197 5PX -0.00083 -0.00001 -0.00027 -0.00011 0.00193 198 5PY 0.00009 -0.00017 0.00014 0.00001 0.00111 199 5PZ 0.00052 -0.00038 0.00005 -0.00051 -0.00484 200 13 C 1S -0.00001 -0.00002 0.00002 -0.00001 0.00025 201 2S -0.00002 0.00007 -0.00005 0.00004 -0.00067 202 3S 0.00022 0.00046 -0.00018 0.00099 0.00657 203 4PX 0.00002 -0.00004 -0.00006 -0.00027 -0.00084 204 4PY 0.00002 -0.00040 0.00019 0.00002 0.00022 205 4PZ -0.00007 -0.00044 0.00036 -0.00009 -0.00716 206 5PX -0.00086 -0.00018 -0.00022 -0.00113 -0.00520 207 5PY 0.00003 -0.00016 0.00005 0.00014 0.00025 208 5PZ -0.00088 -0.00008 0.00004 0.00143 0.00190 209 14 H 1S -0.00001 -0.00001 0.00002 0.00002 0.00027 210 2S 0.00018 -0.00008 0.00014 -0.00002 -0.00197 211 15 H 1S 0.00000 -0.00008 0.00000 0.00003 -0.00114 212 2S -0.00031 -0.00017 0.00028 0.00030 -0.00400 213 16 H 1S 0.00000 -0.00005 0.00007 -0.00012 -0.00168 214 2S -0.00017 -0.00039 0.00016 0.00003 -0.00346 215 17 H 1S 0.00001 -0.00008 0.00009 -0.00014 -0.00166 216 2S 0.00001 -0.00047 0.00016 -0.00029 -0.00547 217 18 H 1S -0.00003 -0.00006 0.00003 -0.00012 -0.00162 218 2S -0.00027 -0.00055 0.00023 0.00069 -0.00406 91 92 93 94 95 91 3S 0.05686 92 4PX 0.01140 1.00087 93 4PY -0.00073 -0.00002 1.00733 94 4PZ -0.00394 -0.00057 -0.00010 0.99854 95 5PX -0.01542 -0.00176 -0.00057 0.00158 0.00926 96 5PY 0.00223 -0.00029 -0.01877 0.00035 0.00108 97 5PZ 0.00454 0.00129 0.00048 0.00415 -0.00144 98 6PX -0.00949 -0.00125 -0.00009 0.00035 0.00150 99 6PY 0.00137 0.00066 0.00358 -0.00010 -0.00039 100 6PZ 0.00088 -0.00052 0.00005 -0.00136 0.00036 101 7D 0 0.11648 -0.00048 0.00017 0.00018 -0.02782 102 7D+1 0.03130 0.00024 0.00020 0.00005 -0.00821 103 7D-1 -0.00467 0.00010 0.00175 -0.00019 -0.00037 104 7D+2 0.03646 0.00266 0.00040 0.00065 0.01315 105 7D-2 0.00372 -0.00020 -0.00315 0.00009 0.00087 106 8D 0 0.03053 -0.00089 0.00000 0.00071 -0.00699 107 8D+1 0.00823 0.00000 0.00001 -0.00047 -0.00205 108 8D-1 -0.00138 -0.00003 0.00022 0.00001 -0.00010 109 8D+2 0.01011 0.00038 0.00002 0.00029 0.00346 110 8D-2 0.00103 0.00003 -0.00041 -0.00002 0.00028 111 6 Ag 1S -0.00108 0.00018 -0.00111 -0.00001 -0.00050 112 2S 0.00520 0.01054 -0.03524 -0.00241 -0.00658 113 3S -0.02128 0.00068 -0.01365 0.00059 0.00189 114 4PX 0.00128 -0.00014 0.00040 -0.00018 -0.00059 115 4PY -0.00055 0.00076 0.00099 -0.00003 -0.00054 116 4PZ -0.00147 0.00014 -0.00006 -0.00042 0.00015 117 5PX -0.00220 -0.00043 -0.00312 0.00016 0.00184 118 5PY 0.00535 -0.00017 -0.00473 -0.00011 0.00026 119 5PZ 0.00350 -0.00016 -0.00072 -0.00002 -0.00015 120 6PX -0.00061 -0.00075 -0.00555 -0.00006 0.00188 121 6PY 0.00626 0.00083 -0.00079 -0.00008 -0.00130 122 6PZ 0.00205 0.00093 0.00023 0.00029 -0.00133 123 7D 0 -0.05058 -0.00398 0.00965 0.00610 0.00706 124 7D+1 -0.02225 0.00025 0.00566 -0.00398 0.00143 125 7D-1 0.02520 0.00520 -0.00830 0.00800 -0.00969 126 7D+2 -0.02636 -0.01421 0.00902 0.00392 0.02876 127 7D-2 -0.07327 0.00148 0.01917 0.00519 0.01001 128 8D 0 -0.01366 -0.00088 0.00263 0.00140 0.00193 129 8D+1 -0.00627 0.00012 0.00116 -0.00089 0.00039 130 8D-1 0.00659 0.00118 -0.00200 0.00195 -0.00263 131 8D+2 -0.00713 -0.00308 0.00218 0.00078 0.00788 132 8D-2 -0.02044 0.00041 0.00386 0.00108 0.00285 133 7 Ag 1S 0.00369 -0.00043 0.00084 0.00004 -0.00167 134 2S 0.00088 0.00258 0.00594 -0.00021 -0.00636 135 3S 0.00369 -0.00166 0.01437 0.00028 -0.00064 136 4PX 0.00326 -0.00035 0.00434 0.00028 -0.00196 137 4PY -0.00194 0.00067 -0.00011 0.00011 -0.00033 138 4PZ -0.00015 -0.00001 0.00019 -0.00009 -0.00006 139 5PX 0.00321 -0.00048 -0.00846 -0.00040 0.00224 140 5PY 0.00126 0.00008 0.00076 -0.00045 -0.00016 141 5PZ 0.00097 -0.00006 -0.00034 0.00031 0.00004 142 6PX 0.00270 0.00014 -0.00470 -0.00012 0.00012 143 6PY -0.00242 -0.00003 -0.00065 -0.00013 0.00029 144 6PZ -0.00117 -0.00050 -0.00022 0.00014 0.00077 145 7D 0 0.01207 0.00014 -0.00131 -0.00026 0.00264 146 7D+1 0.02719 -0.00004 0.00127 -0.00074 -0.00487 147 7D-1 -0.00319 0.00015 0.00036 0.00063 0.00027 148 7D+2 -0.01264 0.00206 0.00345 0.00039 -0.00232 149 7D-2 -0.00523 -0.00188 0.00096 0.00030 0.00566 150 8D 0 0.00349 0.00030 -0.00048 -0.00007 0.00051 151 8D+1 0.00797 -0.00010 0.00035 -0.00008 -0.00135 152 8D-1 -0.00079 0.00005 0.00005 0.00012 0.00006 153 8D+2 -0.00359 0.00051 0.00098 0.00009 -0.00061 154 8D-2 -0.00102 -0.00028 -0.00015 -0.00005 0.00134 155 8 N 1S 0.00593 0.00019 -0.00004 0.00008 -0.00169 156 2S -0.01040 -0.00015 0.00012 -0.00020 0.00338 157 3S -0.00880 -0.00123 0.00010 -0.00038 0.00464 158 4PX 0.00716 -0.00135 0.00030 -0.00039 0.00484 159 4PY 0.00057 0.00008 0.00238 -0.00004 -0.00067 160 4PZ 0.00000 0.00001 -0.00016 -0.00005 -0.00010 161 5PX -0.00242 -0.00190 0.00047 -0.00044 0.00462 162 5PY -0.00015 0.00005 0.00220 -0.00005 -0.00037 163 5PZ 0.00050 -0.00001 0.00015 0.00049 -0.00011 164 9 C 1S -0.00012 -0.00006 -0.00021 0.00002 0.00052 165 2S -0.00030 0.00007 0.00044 -0.00004 -0.00078 166 3S -0.00025 0.00018 0.00136 -0.00054 -0.00072 167 4PX 0.00870 0.00034 -0.00057 -0.00007 -0.00287 168 4PY -0.00072 -0.00007 -0.00446 0.00010 0.00044 169 4PZ 0.01281 -0.00020 0.00034 -0.00010 -0.00121 170 5PX 0.00278 0.00068 -0.00091 -0.00014 -0.00076 171 5PY -0.00006 -0.00001 -0.00240 0.00005 0.00022 172 5PZ 0.00108 0.00001 -0.00022 0.00015 -0.00029 173 10 C 1S -0.00051 0.00003 0.00012 0.00000 -0.00035 174 2S 0.00043 -0.00013 -0.00027 -0.00001 0.00070 175 3S 0.00053 0.00032 -0.00090 0.00010 0.00098 176 4PX -0.00806 -0.00034 -0.00044 0.00000 0.00265 177 4PY -0.00220 0.00001 -0.00046 0.00002 0.00013 178 4PZ 0.00195 0.00006 0.00000 -0.00001 0.00029 179 5PX -0.00044 -0.00019 -0.00066 -0.00012 0.00096 180 5PY -0.00117 -0.00011 -0.00092 0.00003 0.00023 181 5PZ 0.00166 0.00036 0.00056 -0.00020 -0.00026 182 11 C 1S -0.00032 -0.00002 -0.00002 0.00001 0.00005 183 2S 0.00156 -0.00005 0.00004 -0.00002 -0.00028 184 3S 0.00268 0.00050 0.00030 -0.00025 -0.00019 185 4PX 0.00454 0.00005 -0.00013 -0.00002 -0.00105 186 4PY -0.00217 0.00006 0.00407 -0.00010 -0.00015 187 4PZ 0.00052 -0.00002 -0.00059 0.00001 -0.00025 188 5PX 0.00168 0.00023 0.00028 0.00001 -0.00087 189 5PY -0.00110 0.00009 0.00392 -0.00012 -0.00024 190 5PZ 0.00069 -0.00019 -0.00061 -0.00013 0.00005 191 12 C 1S -0.00064 0.00003 0.00001 0.00002 -0.00026 192 2S 0.00052 -0.00013 0.00000 -0.00006 0.00068 193 3S 0.00184 0.00059 -0.00026 0.00012 0.00048 194 4PX -0.00524 -0.00034 -0.00009 -0.00009 0.00179 195 4PY 0.00151 -0.00007 -0.00207 0.00004 0.00007 196 4PZ -0.00017 -0.00003 0.00019 0.00000 -0.00040 197 5PX -0.00080 0.00017 -0.00012 0.00010 0.00062 198 5PY 0.00072 -0.00011 -0.00223 0.00004 0.00021 199 5PZ -0.00062 -0.00033 0.00009 0.00003 -0.00024 200 13 C 1S -0.00015 -0.00005 -0.00001 -0.00002 0.00054 201 2S 0.00020 0.00011 0.00005 0.00006 -0.00099 202 3S 0.00155 -0.00022 0.00055 0.00013 -0.00075 203 4PX 0.00679 0.00035 0.00006 0.00007 -0.00225 204 4PY 0.00216 -0.00003 -0.00300 0.00010 -0.00021 205 4PZ -0.01184 0.00018 -0.00007 0.00016 0.00099 206 5PX 0.00307 0.00113 0.00008 0.00046 -0.00120 207 5PY 0.00117 -0.00005 -0.00116 0.00006 -0.00004 208 5PZ -0.00173 -0.00027 0.00009 0.00004 0.00099 209 14 H 1S -0.00270 -0.00007 -0.00012 0.00000 0.00073 210 2S -0.00247 -0.00002 -0.00005 0.00005 0.00045 211 15 H 1S 0.00709 0.00009 -0.00033 0.00001 -0.00197 212 2S 0.00457 -0.00022 -0.00004 0.00014 -0.00153 213 16 H 1S 0.00280 0.00009 0.00003 0.00002 -0.00043 214 2S 0.00168 -0.00012 -0.00041 0.00008 -0.00047 215 17 H 1S 0.00118 0.00008 -0.00009 0.00003 -0.00014 216 2S 0.00026 -0.00009 -0.00026 0.00012 -0.00041 217 18 H 1S 0.00649 0.00012 0.00006 0.00003 -0.00188 218 2S 0.00318 -0.00034 -0.00028 0.00001 -0.00104 96 97 98 99 100 96 5PY 0.04210 97 5PZ -0.00088 0.00332 98 6PX 0.00042 -0.00046 0.00440 99 6PY 0.00197 0.00016 0.00032 0.01926 100 6PZ -0.00018 0.00048 -0.00033 0.00001 0.00161 101 7D 0 0.00184 0.00277 -0.03676 0.00154 0.00535 102 7D+1 -0.00045 0.00795 -0.00697 -0.00125 0.02186 103 7D-1 -0.02195 0.00024 -0.00103 -0.04618 -0.00002 104 7D+2 0.00102 0.00482 -0.00154 0.00241 0.00217 105 7D-2 0.04001 -0.00034 -0.00093 0.03974 -0.00020 106 8D 0 0.00047 0.00072 -0.01034 0.00046 0.00155 107 8D+1 -0.00013 0.00177 -0.00202 -0.00037 0.00611 108 8D-1 -0.00621 0.00008 -0.00029 -0.01339 -0.00002 109 8D+2 0.00038 0.00141 -0.00017 0.00071 0.00058 110 8D-2 0.01092 -0.00011 -0.00031 0.01122 -0.00004 111 6 Ag 1S 0.00781 0.00066 0.00056 -0.00344 0.00079 112 2S 0.06887 -0.00014 0.00714 -0.00376 -0.00599 113 3S 0.02766 -0.00415 0.00628 -0.01078 -0.00310 114 4PX -0.00209 0.00071 -0.00190 -0.00164 -0.00038 115 4PY -0.00238 -0.00020 0.00159 -0.00093 -0.00081 116 4PZ 0.00064 -0.00017 0.00054 -0.00068 0.00034 117 5PX 0.01227 -0.00073 0.00328 -0.00325 -0.00040 118 5PY 0.00633 0.00033 -0.00229 0.00432 0.00165 119 5PZ 0.00020 0.00012 -0.00103 0.00107 -0.00019 120 6PX 0.00398 -0.00030 -0.00115 -0.01226 -0.00090 121 6PY 0.00586 0.00095 0.00015 0.00702 0.00101 122 6PZ 0.00064 -0.00012 -0.00005 0.00253 -0.00064 123 7D 0 -0.02234 -0.01435 0.01063 -0.00228 -0.00166 124 7D+1 -0.01086 0.01088 0.00174 -0.03156 0.00236 125 7D-1 0.02203 -0.01844 -0.00014 0.02070 -0.00440 126 7D+2 -0.01715 -0.00935 -0.00775 0.00470 -0.00246 127 7D-2 -0.03900 -0.01172 0.01016 0.00316 -0.00465 128 8D 0 -0.00710 -0.00400 0.00276 -0.00041 -0.00038 129 8D+1 -0.00311 0.00305 0.00048 -0.00949 0.00074 130 8D-1 0.00675 -0.00527 0.00013 0.00591 -0.00119 131 8D+2 -0.00524 -0.00255 -0.00209 0.00164 -0.00066 132 8D-2 -0.01069 -0.00330 0.00290 0.00087 -0.00132 133 7 Ag 1S -0.00029 0.00042 -0.00148 -0.00158 0.00045 134 2S -0.02033 0.00131 -0.01039 0.01376 -0.00261 135 3S -0.02596 0.00148 -0.00580 0.00948 -0.00038 136 4PX -0.00778 0.00028 -0.00173 -0.00063 0.00022 137 4PY 0.00017 -0.00033 -0.00107 0.00024 -0.00063 138 4PZ -0.00022 0.00030 0.00003 -0.00061 0.00003 139 5PX 0.01917 -0.00014 0.00103 -0.00190 -0.00053 140 5PY -0.00334 0.00074 0.00123 0.00052 0.00069 141 5PZ 0.00066 -0.00057 -0.00018 0.00057 0.00001 142 6PX 0.00685 -0.00018 -0.00085 -0.01134 -0.00083 143 6PY -0.00315 -0.00024 -0.00005 -0.00436 -0.00039 144 6PZ -0.00040 -0.00010 -0.00001 -0.00171 0.00025 145 7D 0 0.00390 -0.00034 -0.00307 -0.00921 -0.00396 146 7D+1 0.00074 -0.00054 -0.00369 0.03840 -0.00508 147 7D-1 0.00042 0.00107 0.00105 0.01132 0.00181 148 7D+2 -0.00386 0.00064 -0.00065 -0.01572 0.00171 149 7D-2 0.00253 -0.00130 0.00126 -0.00843 0.00223 150 8D 0 0.00122 -0.00013 -0.00067 -0.00272 -0.00116 151 8D+1 0.00020 -0.00028 -0.00111 0.01138 -0.00144 152 8D-1 0.00022 0.00034 0.00029 0.00336 0.00048 153 8D+2 -0.00118 0.00017 -0.00036 -0.00460 0.00046 154 8D-2 0.00130 -0.00025 0.00043 -0.00248 0.00059 155 8 N 1S 0.00015 0.00015 -0.00293 -0.00001 -0.00122 156 2S -0.00035 -0.00023 0.00556 -0.00001 0.00216 157 3S -0.00032 0.00004 0.00578 0.00049 0.00110 158 4PX -0.00056 0.00052 0.00020 -0.00031 -0.00326 159 4PY -0.00525 0.00021 -0.00111 -0.00001 -0.00062 160 4PZ 0.00043 0.00016 -0.00149 -0.00068 -0.00092 161 5PX -0.00105 0.00029 0.00363 0.00031 -0.00055 162 5PY -0.00486 0.00015 -0.00033 0.00048 -0.00016 163 5PZ -0.00040 -0.00049 0.00009 -0.00025 0.00000 164 9 C 1S 0.00049 -0.00003 -0.00076 -0.00039 -0.00079 165 2S -0.00108 0.00007 0.00087 0.00052 0.00104 166 3S -0.00310 0.00067 0.00036 0.00057 0.00030 167 4PX 0.00140 0.00040 -0.00254 -0.00086 -0.00091 168 4PY 0.01078 -0.00039 0.00047 -0.01352 0.00020 169 4PZ -0.00069 0.00046 -0.00204 0.00018 -0.00176 170 5PX 0.00218 0.00015 -0.00155 -0.00019 -0.00057 171 5PY 0.00582 -0.00017 0.00003 -0.00548 0.00000 172 5PZ 0.00048 -0.00017 -0.00026 -0.00040 -0.00003 173 10 C 1S -0.00031 0.00001 -0.00033 0.00064 -0.00007 174 2S 0.00071 -0.00003 0.00055 -0.00114 -0.00004 175 3S 0.00208 -0.00022 -0.00044 -0.00130 -0.00070 176 4PX 0.00105 -0.00039 0.00313 -0.00306 0.00133 177 4PY 0.00174 -0.00007 0.00018 -0.01097 0.00026 178 4PZ 0.00011 0.00013 -0.00277 -0.00073 -0.00271 179 5PX 0.00152 -0.00005 0.00107 0.00003 0.00022 180 5PY 0.00238 -0.00012 0.00050 -0.00444 0.00029 181 5PZ -0.00121 0.00029 -0.00049 0.00075 -0.00049 182 11 C 1S 0.00009 0.00004 -0.00103 -0.00018 -0.00084 183 2S -0.00011 -0.00001 0.00127 0.00016 0.00109 184 3S -0.00068 0.00013 0.00131 -0.00035 0.00041 185 4PX 0.00031 0.00004 0.00094 -0.00093 0.00113 186 4PY -0.00904 0.00031 -0.00004 0.00021 0.00011 187 4PZ 0.00117 0.00008 0.00011 0.00320 0.00031 188 5PX -0.00059 0.00009 -0.00090 -0.00003 -0.00024 189 5PY -0.00873 0.00033 -0.00010 0.00128 0.00004 190 5PZ 0.00141 0.00011 0.00016 0.00091 0.00006 191 12 C 1S -0.00001 -0.00006 -0.00041 0.00016 -0.00021 192 2S 0.00000 0.00012 0.00069 -0.00035 0.00010 193 3S 0.00067 -0.00007 -0.00032 -0.00022 -0.00052 194 4PX -0.00002 0.00009 0.00287 0.00320 0.00131 195 4PY 0.00404 -0.00010 -0.00059 0.00783 -0.00053 196 4PZ -0.00038 -0.00012 0.00245 -0.00201 0.00202 197 5PX 0.00022 -0.00015 0.00059 -0.00031 0.00012 198 5PY 0.00481 -0.00014 -0.00017 0.00265 -0.00022 199 5PZ -0.00015 0.00008 -0.00016 0.00036 0.00039 200 13 C 1S 0.00008 0.00007 -0.00087 -0.00019 -0.00094 201 2S -0.00018 -0.00011 0.00118 0.00056 0.00132 202 3S -0.00134 -0.00026 0.00124 0.00067 0.00063 203 4PX 0.00005 -0.00012 -0.00232 -0.00263 -0.00097 204 4PY 0.00621 -0.00018 -0.00103 0.00877 -0.00075 205 4PZ 0.00000 -0.00047 0.00468 0.00087 0.00357 206 5PX -0.00012 -0.00043 -0.00144 -0.00067 -0.00042 207 5PY 0.00238 -0.00007 -0.00039 0.00390 -0.00033 208 5PZ -0.00023 -0.00020 0.00106 -0.00078 0.00024 209 14 H 1S 0.00021 -0.00007 0.00050 0.00056 0.00011 210 2S 0.00010 -0.00006 -0.00010 0.00051 -0.00008 211 15 H 1S 0.00080 0.00022 -0.00128 -0.00103 -0.00022 212 2S 0.00005 0.00002 -0.00086 -0.00005 0.00012 213 16 H 1S -0.00002 0.00011 -0.00184 0.00018 -0.00141 214 2S 0.00096 -0.00003 -0.00145 -0.00038 -0.00091 215 17 H 1S 0.00025 0.00003 -0.00137 -0.00011 -0.00090 216 2S 0.00060 -0.00004 -0.00122 0.00019 -0.00035 217 18 H 1S -0.00003 0.00008 -0.00242 -0.00126 -0.00101 218 2S 0.00071 0.00005 -0.00170 -0.00153 -0.00062 101 102 103 104 105 101 7D 0 0.75323 102 7D+1 0.00021 0.75332 103 7D-1 0.00003 0.00022 0.75250 104 7D+2 -0.00020 0.00032 0.00014 0.73564 105 7D-2 -0.00028 -0.00007 0.00154 0.00012 0.74907 106 8D 0 0.20764 -0.00111 -0.00005 -0.00056 0.00017 107 8D+1 -0.00084 0.21112 -0.00007 -0.00090 0.00007 108 8D-1 -0.00001 -0.00005 0.20984 -0.00008 0.00073 109 8D+2 -0.00001 -0.00095 0.00002 0.20426 -0.00014 110 8D-2 -0.00005 0.00005 0.00098 0.00018 0.21050 111 6 Ag 1S 0.00062 0.00017 -0.00044 -0.00133 0.00241 112 2S -0.01053 -0.00473 0.00432 -0.03294 -0.00456 113 3S -0.04857 -0.01950 0.02364 -0.06778 -0.02630 114 4PX 0.00403 0.00008 -0.00537 0.01597 0.00183 115 4PY -0.00829 -0.00490 0.00910 -0.00624 -0.01905 116 4PZ -0.00622 0.00380 -0.00821 -0.00395 -0.00520 117 5PX -0.01130 -0.00059 0.01154 -0.02466 0.00026 118 5PY 0.01712 0.01201 -0.02166 0.02521 0.03899 119 5PZ 0.01421 -0.00726 0.01925 0.00985 0.01195 120 6PX -0.00014 -0.00043 0.02707 0.01304 0.00060 121 6PY 0.01184 0.00447 -0.01798 0.00695 -0.00712 122 6PZ 0.00111 -0.00353 -0.00366 0.00137 0.00313 123 7D 0 -0.00858 -0.00821 0.01698 -0.00149 -0.00549 124 7D+1 -0.00760 -0.00160 -0.01301 -0.01141 -0.00056 125 7D-1 0.01659 -0.01341 0.01896 0.00392 0.01447 126 7D+2 -0.00485 -0.01095 0.00669 0.01431 -0.03166 127 7D-2 -0.00273 0.00012 0.01405 -0.03169 -0.00258 128 8D 0 -0.00064 -0.00100 0.00169 0.00168 -0.00089 129 8D+1 -0.00054 -0.00025 -0.00115 -0.00220 -0.00040 130 8D-1 0.00184 -0.00210 0.00222 -0.00039 0.00153 131 8D+2 -0.00158 -0.00093 0.00086 0.00520 -0.00458 132 8D-2 -0.00005 0.00009 0.00223 -0.00798 -0.00139 133 7 Ag 1S -0.00012 -0.00024 0.00012 -0.00050 0.00092 134 2S 0.00404 0.00064 0.00106 -0.00359 0.01053 135 3S 0.01280 0.00549 0.02946 0.01185 0.02002 136 4PX 0.00012 0.00027 0.00222 -0.00317 0.00003 137 4PY 0.00025 -0.00002 0.00053 -0.00151 -0.00205 138 4PZ -0.00048 0.00082 -0.00028 -0.00029 -0.00019 139 5PX 0.00034 -0.00111 -0.00068 0.00548 0.00296 140 5PY 0.00105 -0.00009 -0.00367 -0.00127 0.00083 141 5PZ 0.00001 0.00134 -0.00095 0.00026 -0.00065 142 6PX -0.00380 -0.00026 0.03010 0.00950 0.01375 143 6PY -0.00574 -0.00188 0.01125 0.00501 0.00375 144 6PZ -0.00115 0.00109 0.00024 -0.00077 0.00002 145 7D 0 -0.00058 -0.00030 -0.00097 0.00067 -0.00282 146 7D+1 -0.00138 0.00215 -0.00203 -0.00077 -0.00042 147 7D-1 0.00023 -0.00302 -0.00009 -0.00115 -0.00010 148 7D+2 0.00210 0.00100 0.00128 -0.00121 0.00028 149 7D-2 -0.00262 -0.00103 0.00141 0.00665 -0.00559 150 8D 0 0.00017 0.00015 -0.00049 -0.00025 -0.00063 151 8D+1 -0.00054 0.00144 -0.00108 -0.00010 -0.00078 152 8D-1 0.00024 -0.00147 0.00047 -0.00014 0.00002 153 8D+2 0.00083 -0.00008 0.00038 -0.00121 0.00021 154 8D-2 -0.00063 -0.00020 -0.00021 0.00162 -0.00215 155 8 N 1S 0.00031 0.00007 -0.00003 -0.00135 0.00005 156 2S -0.00066 -0.00017 0.00005 0.00264 -0.00010 157 3S 0.00065 0.00033 0.00033 0.00593 -0.00036 158 4PX -0.00142 -0.00033 0.00018 0.00605 -0.00025 159 4PY 0.00003 0.00011 0.00129 -0.00016 -0.00091 160 4PZ 0.00000 0.00021 -0.00009 -0.00008 0.00004 161 5PX -0.00725 -0.00184 0.00010 0.01309 -0.00001 162 5PY -0.00028 0.00005 0.00143 0.00033 -0.00106 163 5PZ -0.00002 -0.00092 0.00023 0.00033 -0.00008 164 9 C 1S -0.00007 -0.00014 -0.00010 0.00012 0.00004 165 2S 0.00001 -0.00003 0.00026 -0.00001 -0.00005 166 3S -0.00041 0.00297 0.00012 0.00081 -0.00047 167 4PX 0.00041 0.00049 -0.00030 -0.00064 0.00011 168 4PY 0.00005 -0.00014 -0.00214 0.00003 0.00082 169 4PZ -0.00006 -0.00009 0.00020 0.00142 -0.00015 170 5PX -0.00033 -0.00232 -0.00024 -0.00155 0.00068 171 5PY 0.00029 0.00004 -0.00250 -0.00035 0.00054 172 5PZ 0.00251 -0.00054 0.00015 -0.00210 -0.00006 173 10 C 1S 0.00006 0.00007 0.00005 -0.00021 -0.00003 174 2S 0.00003 -0.00005 -0.00020 0.00050 0.00002 175 3S -0.00086 -0.00108 0.00017 -0.00006 0.00056 176 4PX -0.00036 -0.00037 -0.00020 0.00112 0.00007 177 4PY 0.00002 0.00005 -0.00023 -0.00028 0.00012 178 4PZ 0.00005 0.00003 -0.00001 -0.00001 0.00000 179 5PX -0.00161 -0.00245 0.00021 0.00230 0.00040 180 5PY 0.00012 0.00037 -0.00035 0.00010 0.00011 181 5PZ -0.00005 -0.00065 -0.00016 0.00009 -0.00008 182 11 C 1S 0.00000 0.00000 -0.00002 -0.00012 0.00001 183 2S 0.00004 0.00001 0.00000 0.00030 -0.00001 184 3S -0.00143 -0.00053 0.00022 0.00230 -0.00010 185 4PX 0.00002 -0.00001 -0.00007 0.00023 0.00002 186 4PY -0.00002 0.00017 0.00211 0.00007 -0.00082 187 4PZ 0.00002 0.00013 -0.00031 -0.00009 0.00010 188 5PX 0.00195 0.00017 -0.00032 -0.00223 -0.00022 189 5PY -0.00001 -0.00021 0.00167 0.00005 -0.00084 190 5PZ 0.00028 -0.00217 -0.00026 0.00024 0.00020 191 12 C 1S 0.00006 -0.00005 0.00000 -0.00020 0.00000 192 2S -0.00007 -0.00007 -0.00005 0.00062 -0.00005 193 3S -0.00007 0.00194 0.00032 -0.00119 0.00037 194 4PX -0.00034 0.00016 -0.00005 0.00105 -0.00002 195 4PY 0.00000 -0.00010 -0.00102 0.00010 0.00053 196 4PZ -0.00004 0.00004 0.00011 0.00000 -0.00005 197 5PX -0.00178 0.00246 0.00017 0.00129 0.00017 198 5PY 0.00002 -0.00008 -0.00102 0.00005 0.00057 199 5PZ 0.00129 0.00045 0.00001 -0.00132 0.00004 200 13 C 1S -0.00009 0.00008 -0.00001 0.00011 -0.00001 201 2S 0.00015 0.00010 0.00000 -0.00020 0.00004 202 3S -0.00046 -0.00377 0.00032 0.00231 -0.00026 203 4PX 0.00044 -0.00030 0.00003 -0.00044 0.00001 204 4PY 0.00003 -0.00012 -0.00140 -0.00031 0.00038 205 4PZ 0.00004 -0.00009 -0.00004 -0.00144 0.00006 206 5PX 0.00039 0.00318 0.00028 -0.00314 0.00029 207 5PY -0.00013 -0.00017 -0.00150 0.00012 0.00025 208 5PZ -0.00430 -0.00244 0.00006 0.00423 0.00015 209 14 H 1S -0.00008 -0.00003 -0.00006 0.00010 0.00002 210 2S 0.00107 0.00015 -0.00025 -0.00139 -0.00005 211 15 H 1S 0.00018 0.00005 -0.00015 -0.00045 0.00010 212 2S -0.00069 0.00075 -0.00001 0.00027 -0.00004 213 16 H 1S 0.00015 0.00006 -0.00002 -0.00043 0.00000 214 2S -0.00024 0.00007 0.00017 -0.00024 0.00010 215 17 H 1S 0.00011 -0.00005 -0.00006 -0.00039 0.00002 216 2S 0.00023 0.00060 -0.00007 -0.00090 0.00012 217 18 H 1S 0.00023 0.00002 0.00001 -0.00054 0.00001 218 2S -0.00161 -0.00126 -0.00005 0.00156 0.00008 106 107 108 109 110 106 8D 0 0.05744 107 8D+1 -0.00053 0.05926 108 8D-1 -0.00002 -0.00005 0.05860 109 8D+2 -0.00019 -0.00057 -0.00003 0.05679 110 8D-2 0.00007 0.00004 0.00034 0.00000 0.05929 111 6 Ag 1S -0.00085 -0.00029 0.00082 -0.00192 -0.00129 112 2S -0.00470 -0.00162 0.00039 -0.00844 -0.00006 113 3S -0.01333 -0.00523 0.00636 -0.01858 -0.00681 114 4PX 0.00111 0.00002 -0.00106 0.00309 0.00028 115 4PY -0.00201 -0.00119 0.00192 -0.00096 -0.00422 116 4PZ -0.00140 0.00094 -0.00189 -0.00076 -0.00116 117 5PX -0.00377 -0.00029 0.00323 -0.00653 -0.00003 118 5PY 0.00505 0.00338 -0.00608 0.00687 0.01083 119 5PZ 0.00397 -0.00207 0.00536 0.00272 0.00332 120 6PX -0.00011 -0.00007 0.00795 0.00352 0.00036 121 6PY 0.00306 0.00111 -0.00526 0.00202 -0.00218 122 6PZ 0.00021 -0.00095 -0.00110 0.00040 0.00082 123 7D 0 -0.00026 -0.00100 0.00183 0.00030 -0.00134 124 7D+1 -0.00048 -0.00046 -0.00090 -0.00192 -0.00021 125 7D-1 0.00183 -0.00169 0.00247 0.00059 0.00127 126 7D+2 -0.00084 -0.00119 0.00096 0.00198 -0.00491 127 7D-2 0.00076 0.00056 0.00213 -0.00818 0.00083 128 8D 0 0.00043 0.00009 -0.00033 0.00064 -0.00023 129 8D+1 0.00029 -0.00008 0.00045 -0.00025 -0.00013 130 8D-1 -0.00027 0.00001 -0.00020 -0.00024 -0.00035 131 8D+2 -0.00035 0.00026 -0.00001 0.00089 -0.00019 132 8D-2 0.00038 0.00016 0.00013 -0.00203 0.00004 133 7 Ag 1S -0.00034 -0.00023 0.00023 0.00010 0.00002 134 2S 0.00312 0.00095 -0.00028 -0.00224 0.00509 135 3S 0.00407 0.00183 0.00845 0.00282 0.00652 136 4PX 0.00002 -0.00005 0.00066 -0.00062 -0.00037 137 4PY 0.00036 0.00014 -0.00003 -0.00058 -0.00042 138 4PZ -0.00006 0.00013 -0.00001 0.00001 -0.00013 139 5PX -0.00031 -0.00029 -0.00021 0.00157 0.00114 140 5PY 0.00004 -0.00018 -0.00098 -0.00017 0.00016 141 5PZ -0.00008 0.00044 -0.00035 0.00001 -0.00010 142 6PX -0.00120 -0.00009 0.00887 0.00265 0.00389 143 6PY -0.00150 -0.00050 0.00328 0.00139 0.00120 144 6PZ -0.00030 0.00028 0.00010 -0.00023 0.00001 145 7D 0 0.00050 0.00007 -0.00020 0.00007 -0.00110 146 7D+1 -0.00079 0.00150 -0.00093 0.00014 -0.00092 147 7D-1 0.00037 -0.00143 0.00047 0.00002 0.00003 148 7D+2 0.00093 0.00020 0.00077 -0.00075 0.00001 149 7D-2 0.00013 -0.00006 -0.00011 0.00168 -0.00253 150 8D 0 0.00021 0.00007 -0.00012 -0.00008 -0.00031 151 8D+1 -0.00028 0.00067 -0.00043 0.00005 -0.00044 152 8D-1 0.00015 -0.00059 0.00027 0.00006 0.00001 153 8D+2 0.00035 -0.00003 0.00023 -0.00048 0.00005 154 8D-2 0.00003 -0.00001 -0.00019 0.00041 -0.00090 155 8 N 1S 0.00021 0.00006 -0.00001 -0.00053 0.00002 156 2S -0.00057 -0.00016 0.00001 0.00114 -0.00005 157 3S -0.00052 -0.00015 0.00012 0.00225 -0.00016 158 4PX -0.00136 -0.00042 0.00008 0.00249 -0.00018 159 4PY -0.00004 0.00003 0.00041 0.00004 -0.00026 160 4PZ -0.00002 -0.00015 -0.00001 0.00004 0.00000 161 5PX -0.00292 -0.00082 0.00005 0.00431 -0.00008 162 5PY -0.00010 0.00001 0.00042 0.00013 -0.00027 163 5PZ -0.00004 -0.00008 0.00006 0.00008 -0.00002 164 9 C 1S 0.00002 -0.00001 -0.00002 -0.00003 0.00000 165 2S -0.00002 -0.00006 0.00005 0.00007 0.00001 166 3S -0.00024 0.00060 0.00003 0.00034 -0.00010 167 4PX -0.00008 -0.00009 -0.00006 0.00020 0.00000 168 4PY -0.00008 -0.00005 -0.00052 0.00008 -0.00004 169 4PZ -0.00044 -0.00010 0.00007 0.00078 -0.00008 170 5PX -0.00001 -0.00074 -0.00006 -0.00044 0.00016 171 5PY 0.00006 -0.00001 -0.00068 -0.00009 0.00001 172 5PZ 0.00071 -0.00008 0.00006 -0.00059 -0.00005 173 10 C 1S 0.00004 0.00001 0.00001 -0.00003 0.00001 174 2S -0.00006 0.00001 -0.00005 0.00013 -0.00003 175 3S -0.00026 -0.00024 0.00006 -0.00004 0.00012 176 4PX -0.00012 0.00000 -0.00007 0.00022 -0.00002 177 4PY 0.00005 0.00001 -0.00003 -0.00009 -0.00006 178 4PZ 0.00011 0.00005 0.00001 -0.00018 -0.00002 179 5PX -0.00061 -0.00075 0.00007 0.00076 0.00007 180 5PY 0.00004 0.00012 -0.00009 0.00002 -0.00002 181 5PZ -0.00009 -0.00027 -0.00006 0.00008 0.00001 182 11 C 1S 0.00004 0.00001 0.00000 -0.00007 0.00000 183 2S -0.00008 -0.00003 0.00000 0.00019 0.00000 184 3S -0.00077 -0.00025 0.00006 0.00089 -0.00004 185 4PX -0.00021 -0.00006 -0.00002 0.00034 0.00000 186 4PY 0.00003 0.00005 0.00058 0.00001 -0.00011 187 4PZ -0.00004 -0.00004 -0.00008 0.00004 0.00003 188 5PX 0.00062 0.00006 -0.00010 -0.00067 -0.00005 189 5PY 0.00003 -0.00007 0.00046 0.00002 -0.00014 190 5PZ 0.00005 -0.00069 -0.00008 0.00011 0.00003 191 12 C 1S 0.00004 0.00004 0.00000 -0.00004 0.00001 192 2S -0.00008 -0.00012 -0.00002 0.00018 -0.00003 193 3S -0.00006 0.00049 0.00010 -0.00030 0.00008 194 4PX -0.00022 -0.00017 -0.00003 0.00040 0.00000 195 4PY -0.00004 -0.00003 -0.00033 0.00004 0.00019 196 4PZ -0.00008 0.00000 0.00002 0.00016 -0.00001 197 5PX -0.00060 0.00069 0.00005 0.00044 0.00004 198 5PY -0.00001 -0.00003 -0.00031 0.00001 0.00016 199 5PZ 0.00053 0.00010 -0.00001 -0.00040 0.00004 200 13 C 1S 0.00001 0.00001 0.00001 -0.00003 -0.00001 201 2S -0.00001 0.00006 -0.00001 0.00004 0.00003 202 3S -0.00038 -0.00095 0.00008 0.00078 -0.00007 203 4PX -0.00001 0.00015 0.00002 0.00005 -0.00001 204 4PY -0.00002 -0.00002 -0.00039 -0.00009 0.00005 205 4PZ 0.00046 0.00015 -0.00004 -0.00079 0.00007 206 5PX 0.00021 0.00107 0.00008 -0.00093 0.00009 207 5PY -0.00006 -0.00004 -0.00043 0.00003 0.00001 208 5PZ -0.00129 -0.00064 0.00002 0.00117 0.00002 209 14 H 1S 0.00005 0.00000 -0.00002 -0.00007 0.00001 210 2S 0.00046 0.00007 -0.00008 -0.00055 0.00000 211 15 H 1S -0.00006 -0.00005 -0.00004 0.00007 0.00001 212 2S -0.00014 0.00025 -0.00002 0.00012 0.00003 213 16 H 1S 0.00012 0.00003 0.00000 -0.00021 0.00000 214 2S 0.00007 0.00006 0.00006 -0.00018 0.00001 215 17 H 1S 0.00012 0.00003 -0.00001 -0.00024 0.00000 216 2S 0.00028 0.00024 -0.00002 -0.00041 0.00006 217 18 H 1S -0.00003 0.00004 0.00001 -0.00001 0.00000 218 2S -0.00040 -0.00032 -0.00001 0.00043 0.00002 111 112 113 114 115 111 6 Ag 1S 0.98702 112 2S -0.00932 0.26373 113 3S 0.00038 0.10960 0.09744 114 4PX -0.00031 -0.00323 -0.00224 1.00297 115 4PY 0.00119 0.02030 0.01108 -0.00078 1.00100 116 4PZ 0.00039 0.00668 0.00311 -0.00003 0.00058 117 5PX 0.00588 0.02400 0.01293 -0.00899 0.00268 118 5PY 0.00843 -0.01285 -0.01235 0.00182 -0.00217 119 5PZ 0.00228 -0.00491 -0.00355 -0.00019 -0.00149 120 6PX 0.00036 0.01353 0.00600 -0.00004 -0.00023 121 6PY 0.00027 0.00390 -0.00737 -0.00220 -0.00116 122 6PZ -0.00125 0.00387 -0.00213 0.00018 0.00039 123 7D 0 -0.00082 0.02095 0.10620 0.00103 -0.00011 124 7D+1 0.00035 0.00156 -0.00763 -0.00023 -0.00017 125 7D-1 -0.00010 -0.01342 -0.05130 0.00008 0.00054 126 7D+2 0.00065 0.00523 -0.00087 -0.00227 0.00014 127 7D-2 0.00042 0.00738 0.03906 -0.00043 0.00068 128 8D 0 0.00275 0.00176 0.02695 -0.00029 -0.00052 129 8D+1 -0.00019 0.00057 -0.00206 -0.00002 -0.00002 130 8D-1 -0.00122 -0.00207 -0.01352 -0.00003 0.00034 131 8D+2 0.00053 0.00036 -0.00068 0.00038 0.00021 132 8D-2 0.00005 0.00251 0.01135 -0.00040 0.00035 133 7 Ag 1S 0.00056 -0.00239 -0.00488 0.00107 -0.00012 134 2S -0.00221 0.02444 -0.03449 0.03028 -0.00104 135 3S -0.00300 -0.04349 -0.05560 0.01232 -0.00241 136 4PX -0.00096 -0.02627 -0.00969 0.00289 -0.00178 137 4PY 0.00016 0.00519 0.00285 0.00139 -0.00051 138 4PZ -0.00003 -0.00063 0.00016 0.00013 -0.00011 139 5PX 0.00634 0.05009 0.01929 -0.00902 0.00260 140 5PY 0.00077 -0.00761 -0.00839 -0.00065 0.00037 141 5PZ 0.00032 0.00136 -0.00094 -0.00033 0.00029 142 6PX -0.00209 0.01243 0.00724 -0.00120 -0.00094 143 6PY -0.00102 -0.00082 0.00081 0.00219 -0.00037 144 6PZ 0.00058 -0.00265 -0.00084 -0.00008 -0.00042 145 7D 0 0.00043 -0.00467 -0.04000 -0.00996 0.00100 146 7D+1 0.00030 0.00684 0.01263 0.00493 -0.00106 147 7D-1 -0.00003 -0.00192 -0.01239 -0.00028 -0.00073 148 7D+2 -0.00054 0.02203 0.06836 0.02162 -0.00627 149 7D-2 0.00190 0.01609 0.01404 -0.00461 -0.00964 150 8D 0 -0.00089 -0.00120 -0.01031 -0.00220 0.00034 151 8D+1 0.00047 0.00171 0.00326 0.00100 -0.00024 152 8D-1 -0.00004 -0.00058 -0.00369 -0.00006 -0.00022 153 8D+2 0.00223 0.00526 0.01876 0.00406 -0.00154 154 8D-2 -0.00006 0.00606 0.00449 -0.00110 -0.00201 155 8 N 1S -0.00003 -0.00076 0.00230 0.00084 -0.00035 156 2S 0.00004 0.00146 -0.00469 -0.00194 0.00082 157 3S -0.00030 0.00550 -0.00524 -0.00346 0.00167 158 4PX 0.00009 0.00225 -0.00700 -0.00436 0.00150 159 4PY -0.00041 -0.00969 -0.00273 0.00137 -0.00003 160 4PZ -0.00001 0.00039 -0.00394 -0.00008 -0.00001 161 5PX 0.00088 0.00209 -0.00604 -0.00382 0.00116 162 5PY -0.00030 -0.00806 -0.00441 0.00129 -0.00009 163 5PZ -0.00015 -0.00005 -0.00017 0.00012 -0.00002 164 9 C 1S 0.00006 0.00055 -0.00079 -0.00026 0.00002 165 2S -0.00003 -0.00118 -0.00046 0.00056 -0.00007 166 3S -0.00023 -0.00253 -0.00491 0.00048 0.00019 167 4PX 0.00000 0.00248 0.00228 -0.00002 0.00008 168 4PY 0.00071 0.01383 0.01407 -0.00367 0.00060 169 4PZ 0.00005 0.00056 0.00373 -0.00089 0.00045 170 5PX 0.00085 -0.00052 0.00256 -0.00033 -0.00030 171 5PY 0.00029 0.00699 0.00665 -0.00198 0.00029 172 5PZ -0.00013 0.00053 0.00178 -0.00022 0.00010 173 10 C 1S 0.00004 -0.00038 -0.00135 0.00024 -0.00006 174 2S -0.00005 0.00137 0.00192 -0.00062 0.00017 175 3S 0.00052 0.00096 0.00125 -0.00084 0.00002 176 4PX 0.00018 0.00159 -0.00039 -0.00124 0.00027 177 4PY 0.00005 0.00153 -0.00064 -0.00008 -0.00009 178 4PZ 0.00004 0.00024 -0.00328 0.00000 0.00000 179 5PX 0.00057 0.00191 0.00219 -0.00117 0.00023 180 5PY 0.00005 0.00397 0.00214 -0.00064 0.00008 181 5PZ 0.00027 -0.00090 -0.00199 0.00013 0.00006 182 11 C 1S 0.00010 0.00005 -0.00230 0.00004 -0.00005 183 2S -0.00019 0.00010 0.00315 -0.00010 0.00010 184 3S 0.00061 0.00173 0.00077 -0.00112 0.00061 185 4PX -0.00009 0.00073 0.00515 -0.00024 0.00013 186 4PY -0.00066 -0.01268 -0.01382 0.00317 -0.00047 187 4PZ 0.00015 0.00191 0.00264 -0.00044 0.00006 188 5PX -0.00010 -0.00081 0.00030 0.00045 -0.00011 189 5PY -0.00058 -0.01315 -0.01191 0.00288 -0.00037 190 5PZ 0.00037 0.00191 0.00320 -0.00062 0.00005 191 12 C 1S 0.00006 -0.00003 -0.00175 0.00015 -0.00006 192 2S -0.00006 0.00041 0.00219 -0.00044 0.00016 193 3S -0.00010 -0.00085 0.00149 -0.00033 0.00015 194 4PX 0.00025 0.00081 0.00212 -0.00098 0.00027 195 4PY 0.00036 0.00755 0.00575 -0.00146 0.00013 196 4PZ -0.00013 -0.00083 0.00443 0.00015 0.00000 197 5PX -0.00010 0.00005 -0.00110 -0.00033 0.00016 198 5PY 0.00037 0.00830 0.00594 -0.00157 0.00013 199 5PZ -0.00058 -0.00136 0.00021 0.00094 -0.00031 200 13 C 1S 0.00002 -0.00007 -0.00186 -0.00010 0.00001 201 2S -0.00003 0.00015 0.00286 0.00029 -0.00003 202 3S 0.00040 0.00131 0.00161 -0.00043 0.00026 203 4PX -0.00017 0.00039 -0.00226 0.00039 0.00000 204 4PY 0.00051 0.00832 0.01172 -0.00247 0.00035 205 4PZ -0.00003 -0.00112 0.00513 0.00116 -0.00048 206 5PX -0.00039 -0.00263 -0.00038 0.00082 -0.00023 207 5PY 0.00018 0.00234 0.00418 -0.00101 0.00016 208 5PZ 0.00100 -0.00137 -0.00075 -0.00062 -0.00010 209 14 H 1S 0.00005 0.00027 -0.00071 -0.00016 0.00001 210 2S 0.00000 -0.00038 -0.00063 0.00013 -0.00014 211 15 H 1S 0.00005 0.00114 0.00432 0.00005 -0.00004 212 2S -0.00015 0.00025 0.00309 0.00096 -0.00026 213 16 H 1S -0.00005 -0.00028 -0.00050 0.00031 -0.00011 214 2S -0.00002 0.00039 0.00128 0.00026 -0.00019 215 17 H 1S -0.00003 0.00003 -0.00097 0.00020 -0.00010 216 2S -0.00029 -0.00029 -0.00025 0.00080 -0.00035 217 18 H 1S -0.00008 -0.00030 -0.00120 0.00036 -0.00010 218 2S 0.00038 -0.00024 -0.00030 0.00038 -0.00033 116 117 118 119 120 116 4PZ 0.99836 117 5PX 0.00014 0.02640 118 5PY -0.00126 -0.00222 0.01110 119 5PZ 0.00481 0.00019 0.00143 0.00280 120 6PX 0.00035 0.00669 -0.00124 -0.00021 0.01392 121 6PY -0.00013 0.00035 0.00323 0.00066 -0.00594 122 6PZ -0.00159 -0.00083 -0.00004 0.00038 -0.00132 123 7D 0 -0.00017 -0.01678 -0.02393 -0.00313 -0.02455 124 7D+1 -0.00027 0.01046 0.00059 0.00263 0.02956 125 7D-1 -0.00010 -0.00197 0.01271 0.00933 -0.01333 126 7D+2 -0.00009 0.03069 -0.02527 -0.00122 0.02849 127 7D-2 -0.00017 0.02237 0.00047 -0.00157 0.01328 128 8D 0 -0.00062 -0.00461 -0.00616 -0.00084 -0.00692 129 8D+1 -0.00004 0.00292 0.00012 0.00053 0.00872 130 8D-1 -0.00064 -0.00050 0.00345 0.00230 -0.00390 131 8D+2 -0.00004 0.00835 -0.00692 -0.00033 0.00787 132 8D-2 -0.00005 0.00637 -0.00007 -0.00046 0.00379 133 7 Ag 1S -0.00001 -0.00618 0.00217 0.00011 0.00267 134 2S 0.00096 -0.05709 0.00251 -0.00144 -0.00801 135 3S -0.00179 -0.02392 -0.00056 0.00211 -0.00382 136 4PX -0.00036 -0.00828 0.00209 0.00019 -0.00050 137 4PY 0.00006 -0.00177 0.00028 -0.00011 0.00137 138 4PZ -0.00026 -0.00022 0.00019 -0.00016 0.00035 139 5PX 0.00039 0.01657 -0.00117 -0.00002 0.00717 140 5PY 0.00017 -0.00186 -0.00054 -0.00032 -0.00249 141 5PZ -0.00011 0.00034 -0.00018 0.00004 0.00005 142 6PX -0.00010 0.00927 0.00019 0.00054 0.01193 143 6PY 0.00013 -0.00148 -0.00031 -0.00041 0.00393 144 6PZ 0.00051 0.00098 0.00018 -0.00046 0.00144 145 7D 0 -0.00236 0.02651 -0.00524 0.00613 0.01309 146 7D+1 -0.00897 -0.01338 0.00267 0.02337 -0.02999 147 7D-1 0.00054 0.00232 0.00399 0.00027 -0.00828 148 7D+2 0.00198 -0.05559 0.00521 -0.00661 -0.00031 149 7D-2 -0.00042 0.00785 0.01589 0.00059 -0.00050 150 8D 0 -0.00045 0.00785 -0.00159 0.00170 0.00354 151 8D+1 -0.00215 -0.00384 0.00076 0.00664 -0.00882 152 8D-1 0.00017 0.00059 0.00120 0.00006 -0.00249 153 8D+2 0.00030 -0.01544 0.00154 -0.00183 0.00021 154 8D-2 0.00001 0.00244 0.00435 0.00012 -0.00015 155 8 N 1S -0.00003 -0.00280 0.00035 -0.00004 0.00189 156 2S 0.00009 0.00609 -0.00059 0.00009 -0.00328 157 3S 0.00022 0.00946 -0.00161 -0.00006 -0.00133 158 4PX 0.00014 0.01075 -0.00023 -0.00007 0.00763 159 4PY -0.00009 -0.00432 -0.00075 -0.00026 0.00058 160 4PZ -0.00002 0.00080 0.00064 -0.00008 0.00226 161 5PX 0.00002 0.00884 -0.00080 0.00000 0.00217 162 5PY -0.00014 -0.00358 -0.00056 -0.00008 -0.00067 163 5PZ 0.00019 -0.00023 -0.00008 -0.00013 0.00007 164 9 C 1S 0.00001 0.00078 0.00022 0.00000 0.00190 165 2S -0.00005 -0.00131 -0.00027 0.00000 -0.00238 166 3S -0.00002 -0.00156 -0.00063 -0.00023 -0.00122 167 4PX -0.00001 -0.00056 -0.00017 0.00014 0.00307 168 4PY 0.00014 0.00760 0.00073 0.00029 0.01154 169 4PZ 0.00005 0.00037 -0.00097 0.00008 0.00386 170 5PX -0.00029 0.00068 0.00069 0.00039 0.00152 171 5PY 0.00011 0.00444 0.00046 0.00008 0.00500 172 5PZ 0.00007 0.00026 -0.00030 -0.00015 0.00040 173 10 C 1S -0.00001 -0.00040 -0.00011 0.00000 -0.00008 174 2S 0.00004 0.00118 0.00011 -0.00002 0.00056 175 3S -0.00001 0.00259 0.00078 0.00014 0.00230 176 4PX 0.00006 0.00344 0.00017 -0.00004 0.00017 177 4PY -0.00001 0.00009 0.00097 0.00031 0.00845 178 4PZ 0.00001 0.00012 0.00040 -0.00007 0.00507 179 5PX -0.00017 0.00269 -0.00010 0.00029 0.00013 180 5PY 0.00004 0.00139 0.00037 0.00013 0.00319 181 5PZ -0.00010 -0.00067 -0.00002 0.00012 0.00011 182 11 C 1S -0.00001 0.00005 0.00022 0.00000 0.00201 183 2S 0.00002 0.00000 -0.00035 -0.00002 -0.00245 184 3S -0.00001 0.00147 -0.00076 0.00000 -0.00050 185 4PX 0.00002 -0.00009 -0.00022 0.00000 -0.00150 186 4PY -0.00013 -0.00707 0.00009 -0.00004 -0.00099 187 4PZ 0.00001 0.00077 -0.00031 0.00008 -0.00239 188 5PX 0.00001 -0.00159 -0.00001 -0.00006 0.00012 189 5PY -0.00015 -0.00660 -0.00032 -0.00003 -0.00200 190 5PZ -0.00019 0.00094 -0.00016 0.00026 -0.00048 191 12 C 1S 0.00000 -0.00012 0.00006 -0.00002 0.00043 192 2S 0.00000 0.00069 -0.00014 0.00002 -0.00022 193 3S 0.00004 0.00143 0.00030 0.00009 0.00117 194 4PX -0.00001 0.00199 -0.00067 0.00008 -0.00398 195 4PY 0.00010 0.00368 0.00025 -0.00026 -0.00407 196 4PZ -0.00001 -0.00081 -0.00039 0.00002 -0.00252 197 5PX 0.00016 0.00160 0.00013 -0.00013 0.00032 198 5PY 0.00007 0.00384 0.00036 -0.00006 -0.00081 199 5PZ -0.00006 -0.00145 0.00018 0.00013 -0.00108 200 13 C 1S -0.00001 0.00052 0.00027 0.00003 0.00190 201 2S 0.00005 -0.00116 -0.00052 -0.00005 -0.00276 202 3S 0.00004 -0.00066 -0.00119 -0.00006 -0.00168 203 4PX 0.00007 -0.00079 0.00024 -0.00014 0.00349 204 4PY 0.00009 0.00522 -0.00032 -0.00034 -0.00427 205 4PZ -0.00006 -0.00246 -0.00043 0.00036 -0.00747 206 5PX 0.00022 -0.00104 0.00054 -0.00014 0.00115 207 5PY 0.00007 0.00236 -0.00016 -0.00011 -0.00205 208 5PZ -0.00010 0.00091 0.00023 0.00003 0.00030 209 14 H 1S 0.00000 0.00063 -0.00003 0.00000 -0.00059 210 2S 0.00000 -0.00021 0.00015 -0.00001 -0.00029 211 15 H 1S 0.00000 -0.00109 -0.00030 0.00011 0.00167 212 2S -0.00004 -0.00252 -0.00004 0.00020 -0.00014 213 16 H 1S -0.00001 -0.00086 0.00026 -0.00004 0.00193 214 2S -0.00004 -0.00068 0.00029 -0.00001 0.00167 215 17 H 1S -0.00001 -0.00034 0.00032 0.00002 0.00151 216 2S 0.00000 -0.00120 0.00050 0.00005 0.00035 217 18 H 1S 0.00001 -0.00107 0.00033 -0.00016 0.00263 218 2S -0.00010 -0.00106 0.00065 -0.00010 0.00208 121 122 123 124 125 121 6PY 0.00773 122 6PZ 0.00102 0.00152 123 7D 0 -0.02656 -0.00030 0.75216 124 7D+1 -0.01593 0.00740 -0.00034 0.75159 125 7D-1 0.02169 0.02033 0.00001 0.00063 0.75098 126 7D+2 -0.02065 -0.00101 -0.00042 -0.00028 0.00201 127 7D-2 -0.00856 -0.00257 -0.00133 -0.00217 -0.00011 128 8D 0 -0.00738 -0.00003 0.20881 0.00059 0.00145 129 8D+1 -0.00469 0.00199 0.00032 0.21186 0.00033 130 8D-1 0.00628 0.00575 0.00118 0.00029 0.21160 131 8D+2 -0.00587 -0.00027 0.00031 -0.00034 0.00072 132 8D-2 -0.00229 -0.00073 -0.00046 -0.00063 0.00023 133 7 Ag 1S -0.00079 -0.00049 0.00066 -0.00017 0.00016 134 2S -0.00286 0.00667 -0.00449 -0.00030 -0.00096 135 3S -0.00083 0.00299 -0.05027 -0.00194 -0.00686 136 4PX -0.00224 -0.00024 0.01005 -0.00533 0.00179 137 4PY -0.00099 0.00029 -0.00037 0.00012 0.00141 138 4PZ -0.00030 0.00044 0.00245 0.00879 -0.00062 139 5PX 0.00126 0.00016 -0.02729 0.01379 -0.00303 140 5PY 0.00111 -0.00008 0.00034 0.00295 0.00063 141 5PZ 0.00046 -0.00028 -0.00627 -0.02211 0.00303 142 6PX -0.00614 -0.00124 -0.01835 0.02323 -0.01657 143 6PY -0.00398 -0.00051 0.00511 0.01417 -0.00884 144 6PZ -0.00079 -0.00076 0.00006 -0.00303 -0.00299 145 7D 0 0.00443 0.00330 -0.01214 0.00856 -0.00085 146 7D+1 0.01706 0.00881 0.00805 0.02796 -0.00200 147 7D-1 0.00810 -0.00163 -0.00066 -0.00264 -0.00753 148 7D+2 -0.00332 -0.00480 0.00907 -0.00789 0.00278 149 7D-2 -0.01021 -0.00216 -0.00310 0.00204 0.00419 150 8D 0 0.00121 0.00091 -0.00076 0.00093 0.00021 151 8D+1 0.00510 0.00249 0.00060 0.00221 0.00026 152 8D-1 0.00241 -0.00038 -0.00035 -0.00067 -0.00096 153 8D+2 -0.00110 -0.00133 0.00079 -0.00043 0.00132 154 8D-2 -0.00276 -0.00059 -0.00095 0.00050 0.00063 155 8 N 1S -0.00268 0.00046 0.00033 -0.00034 0.00018 156 2S 0.00506 -0.00086 -0.00089 0.00071 -0.00031 157 3S 0.00395 -0.00062 -0.00004 0.00179 -0.00237 158 4PX -0.00324 0.00095 -0.00136 0.00143 -0.00090 159 4PY -0.00391 -0.00062 0.00069 -0.00043 0.00031 160 4PZ -0.00092 -0.00161 -0.00002 0.00006 0.00001 161 5PX 0.00056 -0.00012 -0.00418 0.00230 0.00264 162 5PY -0.00145 -0.00016 0.00033 -0.00056 0.00031 163 5PZ -0.00012 0.00016 0.00018 0.00100 0.00055 164 9 C 1S -0.00133 0.00005 -0.00015 0.00000 -0.00008 165 2S 0.00154 -0.00028 0.00011 -0.00023 -0.00001 166 3S 0.00050 -0.00035 0.00118 0.00210 0.00194 167 4PX -0.00251 0.00145 0.00006 0.00030 -0.00004 168 4PY -0.00549 -0.00340 -0.00167 0.00125 -0.00090 169 4PZ -0.00438 0.00324 -0.00015 0.00039 -0.00036 170 5PX -0.00119 -0.00020 -0.00239 -0.00344 -0.00169 171 5PY -0.00195 -0.00140 0.00030 0.00029 0.00042 172 5PZ -0.00064 0.00020 0.00106 -0.00021 -0.00182 173 10 C 1S -0.00030 0.00022 0.00013 -0.00005 0.00005 174 2S 0.00034 -0.00043 -0.00009 0.00018 -0.00017 175 3S -0.00055 -0.00075 -0.00184 -0.00040 -0.00070 176 4PX 0.00118 -0.00250 -0.00054 0.00026 -0.00031 177 4PY -0.00473 -0.00228 -0.00012 0.00015 0.00001 178 4PZ -0.00453 0.00132 0.00002 0.00002 0.00000 179 5PX 0.00045 -0.00013 -0.00271 -0.00269 -0.00135 180 5PY -0.00120 -0.00095 -0.00026 0.00049 0.00000 181 5PZ -0.00023 0.00033 -0.00050 -0.00129 -0.00021 182 11 C 1S -0.00171 0.00026 0.00003 -0.00003 0.00001 183 2S 0.00224 -0.00035 0.00005 0.00005 -0.00012 184 3S 0.00110 -0.00021 -0.00177 0.00026 0.00080 185 4PX 0.00156 -0.00061 -0.00012 0.00010 -0.00008 186 4PY -0.00136 0.00019 0.00135 -0.00091 0.00066 187 4PZ 0.00192 0.00108 -0.00011 0.00024 -0.00004 188 5PX -0.00075 0.00011 0.00114 -0.00012 -0.00039 189 5PY -0.00061 0.00041 0.00136 -0.00148 0.00052 190 5PZ 0.00014 0.00056 -0.00125 -0.00300 -0.00188 191 12 C 1S -0.00031 0.00002 0.00004 -0.00010 -0.00001 192 2S 0.00012 0.00004 -0.00008 0.00011 -0.00018 193 3S -0.00092 0.00100 -0.00010 0.00142 0.00107 194 4PX 0.00252 0.00121 -0.00021 0.00048 -0.00006 195 4PY 0.00217 0.00152 -0.00072 0.00046 -0.00034 196 4PZ 0.00200 -0.00063 0.00006 0.00001 0.00007 197 5PX 0.00057 -0.00015 0.00002 0.00317 0.00247 198 5PY 0.00119 0.00051 -0.00100 0.00030 -0.00045 199 5PZ 0.00061 -0.00013 0.00134 -0.00143 -0.00150 200 13 C 1S -0.00146 0.00027 -0.00001 0.00010 0.00005 201 2S 0.00183 -0.00004 0.00016 0.00008 0.00008 202 3S 0.00060 0.00029 -0.00145 -0.00182 -0.00093 203 4PX -0.00170 -0.00117 0.00002 -0.00032 -0.00024 204 4PY 0.00157 0.00150 -0.00119 0.00074 -0.00057 205 4PZ 0.00478 0.00139 0.00028 -0.00030 0.00040 206 5PX -0.00113 0.00063 0.00121 0.00328 0.00275 207 5PY 0.00104 0.00070 0.00042 -0.00009 0.00038 208 5PZ 0.00005 0.00004 -0.00301 0.00026 0.00260 209 14 H 1S 0.00052 0.00005 -0.00005 0.00003 -0.00003 210 2S -0.00015 0.00012 0.00065 -0.00001 -0.00024 211 15 H 1S -0.00199 0.00135 0.00003 0.00011 -0.00004 212 2S -0.00056 0.00134 0.00022 -0.00014 0.00109 213 16 H 1S -0.00192 0.00093 0.00016 -0.00010 0.00006 214 2S -0.00170 0.00062 -0.00017 -0.00011 0.00009 215 17 H 1S -0.00114 0.00003 0.00005 -0.00013 0.00001 216 2S -0.00022 -0.00010 0.00070 -0.00009 -0.00004 217 18 H 1S -0.00166 -0.00111 0.00014 -0.00024 -0.00002 218 2S -0.00114 -0.00115 -0.00115 -0.00047 0.00068 126 127 128 129 130 126 7D+2 0.74570 127 7D-2 0.00356 0.73913 128 8D 0 0.00045 -0.00004 0.05812 129 8D+1 -0.00044 -0.00059 0.00028 0.05981 130 8D-1 0.00064 0.00006 0.00071 0.00013 0.05972 131 8D+2 0.20917 0.00141 0.00027 -0.00019 0.00020 132 8D-2 0.00134 0.20725 -0.00005 -0.00017 0.00010 133 7 Ag 1S -0.00107 -0.00180 -0.00082 0.00037 -0.00018 134 2S 0.01370 -0.02325 -0.00151 -0.00066 -0.00002 135 3S 0.05016 -0.04059 -0.01317 -0.00094 -0.00249 136 4PX -0.02078 0.00231 0.00215 -0.00107 0.00023 137 4PY 0.00017 0.01033 -0.00005 0.00000 0.00038 138 4PZ -0.00290 0.00049 0.00056 0.00210 -0.00010 139 5PX 0.05065 -0.00988 -0.00812 0.00387 -0.00062 140 5PY -0.00794 -0.01487 0.00010 0.00088 0.00020 141 5PZ 0.00704 0.00009 -0.00177 -0.00625 0.00083 142 6PX -0.00203 -0.00292 -0.00515 0.00681 -0.00494 143 6PY -0.00200 0.01244 0.00138 0.00418 -0.00259 144 6PZ 0.00304 0.00171 0.00008 -0.00073 -0.00082 145 7D 0 0.00922 0.00086 -0.00073 0.00068 -0.00009 146 7D+1 -0.00783 0.00125 0.00060 0.00191 0.00025 147 7D-1 0.00107 0.00344 0.00006 -0.00066 -0.00100 148 7D+2 -0.02843 0.00805 -0.00039 -0.00033 0.00123 149 7D-2 0.00776 0.03187 -0.00111 0.00050 0.00069 150 8D 0 -0.00015 0.00144 0.00053 -0.00021 0.00010 151 8D+1 -0.00070 0.00068 -0.00030 -0.00108 0.00030 152 8D-1 0.00011 0.00020 -0.00002 -0.00016 0.00005 153 8D+2 -0.00465 0.00211 -0.00055 0.00040 0.00048 154 8D-2 -0.00068 0.00682 -0.00035 0.00012 0.00005 155 8 N 1S -0.00098 -0.00076 0.00001 -0.00005 0.00002 156 2S 0.00243 0.00184 -0.00004 0.00011 -0.00005 157 3S 0.00472 0.00279 0.00016 0.00047 -0.00063 158 4PX 0.00404 0.00358 -0.00006 0.00042 -0.00030 159 4PY -0.00075 -0.00082 0.00026 -0.00009 0.00008 160 4PZ 0.00008 -0.00003 0.00005 0.00001 0.00002 161 5PX 0.00182 0.00389 -0.00106 0.00068 0.00075 162 5PY -0.00134 -0.00001 0.00017 -0.00016 0.00006 163 5PZ -0.00038 -0.00032 0.00006 0.00031 0.00016 164 9 C 1S 0.00010 0.00006 -0.00001 0.00001 -0.00002 165 2S -0.00013 -0.00011 0.00001 -0.00007 0.00002 166 3S 0.00024 -0.00006 0.00032 0.00066 0.00058 167 4PX 0.00049 -0.00023 -0.00017 0.00005 0.00001 168 4PY 0.00266 0.00003 -0.00063 0.00040 -0.00014 169 4PZ 0.00122 0.00092 -0.00019 0.00012 -0.00015 170 5PX 0.00045 0.00179 -0.00065 -0.00107 -0.00052 171 5PY 0.00172 -0.00026 0.00002 0.00012 0.00018 172 5PZ 0.00150 -0.00124 0.00027 -0.00001 -0.00050 173 10 C 1S -0.00018 -0.00016 0.00001 -0.00003 0.00003 174 2S 0.00054 0.00022 0.00000 0.00008 -0.00007 175 3S 0.00055 0.00243 -0.00038 -0.00013 -0.00024 176 4PX 0.00082 0.00074 0.00000 0.00010 -0.00007 177 4PY -0.00006 0.00000 -0.00004 0.00003 0.00000 178 4PZ 0.00006 0.00002 -0.00001 0.00003 -0.00001 179 5PX 0.00100 0.00142 -0.00077 -0.00083 -0.00040 180 5PY 0.00054 -0.00049 -0.00011 0.00014 0.00002 181 5PZ 0.00001 0.00120 -0.00014 -0.00041 -0.00010 182 11 C 1S -0.00011 -0.00009 -0.00001 0.00000 0.00001 183 2S 0.00030 0.00011 0.00002 0.00002 -0.00005 184 3S 0.00129 0.00173 -0.00052 0.00008 0.00021 185 4PX 0.00036 0.00017 -0.00003 0.00003 -0.00004 186 4PY -0.00212 -0.00005 0.00053 -0.00028 0.00009 187 4PZ 0.00027 -0.00003 -0.00014 0.00004 0.00000 188 5PX 0.00001 -0.00068 0.00031 -0.00002 -0.00011 189 5PY -0.00187 -0.00002 0.00053 -0.00045 0.00005 190 5PZ 0.00085 -0.00020 -0.00044 -0.00092 -0.00054 191 12 C 1S -0.00013 -0.00013 0.00000 -0.00001 0.00003 192 2S 0.00043 0.00026 0.00001 0.00000 -0.00009 193 3S 0.00078 0.00131 0.00011 0.00035 0.00026 194 4PX 0.00070 0.00068 -0.00011 0.00004 -0.00003 195 4PY 0.00095 0.00050 -0.00030 0.00017 -0.00004 196 4PZ -0.00015 -0.00007 0.00002 -0.00002 0.00001 197 5PX -0.00018 0.00135 0.00010 0.00093 0.00071 198 5PY 0.00124 0.00017 -0.00038 0.00010 -0.00007 199 5PZ -0.00081 -0.00031 0.00037 -0.00045 -0.00043 200 13 C 1S 0.00000 0.00004 0.00004 0.00002 0.00000 201 2S 0.00002 -0.00010 -0.00007 0.00003 0.00004 202 3S 0.00049 0.00000 -0.00060 -0.00050 -0.00026 203 4PX 0.00020 -0.00011 0.00001 0.00005 -0.00002 204 4PY 0.00171 -0.00045 -0.00049 0.00027 -0.00006 205 4PZ -0.00153 -0.00095 0.00002 -0.00026 0.00008 206 5PX -0.00067 0.00085 0.00048 0.00096 0.00077 207 5PY 0.00075 -0.00035 0.00008 -0.00001 0.00014 208 5PZ -0.00067 0.00020 -0.00081 0.00009 0.00073 209 14 H 1S 0.00004 0.00004 -0.00001 0.00000 0.00000 210 2S -0.00019 -0.00037 0.00019 -0.00002 -0.00006 211 15 H 1S 0.00000 -0.00030 -0.00014 0.00002 -0.00001 212 2S -0.00164 -0.00042 -0.00006 -0.00009 0.00031 213 16 H 1S -0.00028 -0.00027 0.00002 -0.00001 0.00000 214 2S -0.00052 -0.00096 -0.00010 -0.00001 0.00003 215 17 H 1S -0.00022 -0.00026 0.00003 -0.00002 -0.00001 216 2S -0.00127 -0.00037 0.00020 -0.00003 -0.00001 217 18 H 1S -0.00017 -0.00029 0.00002 0.00003 0.00003 218 2S -0.00125 -0.00082 -0.00034 -0.00005 0.00022 131 132 133 134 135 131 8D+2 0.05881 132 8D-2 0.00051 0.05818 133 7 Ag 1S 0.00216 -0.00072 0.98765 134 2S 0.00238 -0.00806 -0.00803 0.27522 135 3S 0.01372 -0.01193 0.00497 0.12176 0.10112 136 4PX -0.00368 0.00025 0.00025 0.00238 0.00328 137 4PY -0.00016 0.00229 0.00110 0.01776 0.01020 138 4PZ -0.00054 0.00007 -0.00004 -0.00089 -0.00168 139 5PX 0.01379 -0.00259 -0.00559 -0.02508 -0.01721 140 5PY -0.00219 -0.00418 0.00828 -0.00188 -0.00394 141 5PZ 0.00195 0.00003 -0.00031 0.00100 0.00155 142 6PX -0.00086 -0.00094 0.00059 -0.01556 -0.00722 143 6PY -0.00064 0.00333 -0.00094 0.00783 -0.00267 144 6PZ 0.00082 0.00045 0.00072 -0.00298 -0.00104 145 7D 0 0.00067 0.00112 -0.00144 0.02188 0.10046 146 7D+1 -0.00057 0.00078 0.00008 -0.00087 0.00195 147 7D-1 0.00000 -0.00017 0.00006 -0.00030 -0.00652 148 7D+2 -0.00397 0.00348 0.00071 0.00778 -0.00691 149 7D-2 0.00014 0.00610 0.00028 -0.00391 -0.01523 150 8D 0 -0.00054 0.00066 0.00257 0.00282 0.02569 151 8D+1 0.00026 0.00032 -0.00021 0.00017 0.00106 152 8D-1 -0.00006 -0.00027 -0.00007 0.00018 -0.00179 153 8D+2 -0.00019 0.00092 0.00062 0.00223 -0.00194 154 8D-2 -0.00076 0.00112 0.00041 -0.00200 -0.00496 155 8 N 1S -0.00019 -0.00011 -0.00011 0.00431 -0.00194 156 2S 0.00059 0.00029 0.00008 -0.00979 0.00471 157 3S 0.00135 0.00064 0.00026 -0.01912 0.00563 158 4PX 0.00129 0.00074 -0.00042 -0.01997 0.01196 159 4PY -0.00008 -0.00025 0.00031 0.01172 0.00095 160 4PZ -0.00005 -0.00005 -0.00013 -0.00075 0.00267 161 5PX 0.00072 0.00105 0.00082 -0.02166 0.00508 162 5PY -0.00031 -0.00003 0.00011 0.01066 0.00434 163 5PZ -0.00006 -0.00008 0.00004 0.00054 0.00013 164 9 C 1S 0.00003 -0.00001 -0.00014 -0.00143 0.00196 165 2S -0.00008 0.00000 0.00026 0.00256 -0.00291 166 3S 0.00007 0.00002 -0.00026 0.00322 0.00155 167 4PX 0.00008 0.00010 0.00024 -0.00234 -0.00421 168 4PY 0.00085 0.00016 -0.00100 -0.02664 -0.02295 169 4PZ 0.00053 0.00042 0.00013 -0.00434 -0.00344 170 5PX 0.00007 0.00048 0.00107 -0.00121 -0.00258 171 5PY 0.00051 0.00001 -0.00096 -0.01569 -0.01139 172 5PZ 0.00044 -0.00032 -0.00007 -0.00252 -0.00285 173 10 C 1S -0.00012 -0.00002 0.00016 0.00148 0.00054 174 2S 0.00026 0.00003 -0.00041 -0.00358 -0.00038 175 3S 0.00019 0.00058 0.00074 -0.00422 0.00099 176 4PX 0.00026 0.00008 -0.00034 -0.00602 -0.00297 177 4PY 0.00008 -0.00005 0.00013 -0.00151 -0.00302 178 4PZ 0.00006 0.00000 -0.00015 -0.00008 0.00391 179 5PX 0.00030 0.00040 0.00089 -0.00662 -0.00192 180 5PY 0.00017 -0.00013 0.00006 -0.00455 -0.00370 181 5PZ 0.00003 0.00033 -0.00025 0.00315 0.00337 182 11 C 1S -0.00004 -0.00003 -0.00003 0.00035 0.00195 183 2S 0.00011 0.00007 0.00001 -0.00107 -0.00284 184 3S 0.00048 0.00056 -0.00001 -0.00408 -0.00051 185 4PX 0.00017 0.00008 0.00007 -0.00189 -0.00535 186 4PY -0.00050 -0.00024 0.00121 0.02306 0.01736 187 4PZ 0.00005 0.00005 -0.00018 -0.00310 -0.00039 188 5PX 0.00000 -0.00019 -0.00035 0.00369 -0.00070 189 5PY -0.00046 -0.00015 0.00081 0.02099 0.01469 190 5PZ 0.00023 -0.00001 0.00027 -0.00391 -0.00319 191 12 C 1S -0.00009 -0.00004 0.00016 0.00089 0.00107 192 2S 0.00020 0.00006 -0.00038 -0.00228 -0.00158 193 3S 0.00024 0.00028 0.00115 -0.00040 0.00084 194 4PX 0.00023 0.00013 -0.00025 -0.00395 -0.00106 195 4PY 0.00022 0.00014 -0.00031 -0.01078 -0.00395 196 4PZ -0.00002 -0.00001 0.00021 0.00101 -0.00672 197 5PX -0.00004 0.00034 0.00029 -0.00205 0.00162 198 5PY 0.00028 0.00008 -0.00011 -0.01090 -0.00583 199 5PZ -0.00032 -0.00011 0.00019 0.00424 0.00002 200 13 C 1S 0.00000 -0.00002 -0.00006 -0.00027 0.00275 201 2S 0.00002 0.00006 0.00005 0.00046 -0.00440 202 3S 0.00027 0.00016 0.00011 -0.00246 -0.00373 203 4PX 0.00002 0.00006 0.00033 0.00080 0.00045 204 4PY 0.00044 -0.00002 -0.00078 -0.01819 -0.01175 205 4PZ -0.00051 -0.00031 0.00022 0.00621 -0.00473 206 5PX -0.00021 0.00017 0.00104 0.00632 0.00154 207 5PY 0.00021 -0.00003 -0.00058 -0.00897 -0.00449 208 5PZ -0.00011 0.00005 0.00041 -0.00370 -0.00034 209 14 H 1S -0.00002 0.00000 -0.00010 -0.00074 0.00076 210 2S -0.00009 -0.00015 -0.00020 0.00167 0.00048 211 15 H 1S 0.00002 0.00006 0.00015 -0.00084 -0.00663 212 2S -0.00048 -0.00002 0.00009 0.00459 -0.00341 213 16 H 1S -0.00004 -0.00006 -0.00011 0.00141 0.00213 214 2S -0.00015 -0.00024 0.00038 -0.00013 -0.00090 215 17 H 1S -0.00006 -0.00006 -0.00013 0.00071 0.00197 216 2S -0.00043 -0.00010 0.00007 0.00307 0.00106 217 18 H 1S -0.00005 -0.00002 0.00006 0.00130 -0.00028 218 2S -0.00038 -0.00018 0.00009 0.00038 -0.00145 136 137 138 139 140 136 4PX 1.00205 137 4PY -0.00030 1.00035 138 4PZ 0.00009 -0.00002 0.99808 139 5PX -0.00710 -0.00047 -0.00043 0.02362 140 5PY 0.00060 -0.00170 0.00021 -0.00234 0.01036 141 5PZ -0.00045 0.00001 0.00545 0.00058 -0.00020 142 6PX 0.00006 0.00062 0.00007 0.00709 -0.00198 143 6PY 0.00236 -0.00107 0.00038 -0.00133 0.00244 144 6PZ 0.00021 -0.00006 -0.00162 0.00004 0.00008 145 7D 0 -0.00086 0.00012 -0.00007 0.01582 -0.02697 146 7D+1 -0.00040 -0.00041 0.00031 -0.00215 -0.00136 147 7D-1 0.00001 0.00002 -0.00021 -0.00065 0.00265 148 7D+2 0.00060 -0.00061 -0.00033 -0.02400 -0.02270 149 7D-2 -0.00128 -0.00015 -0.00026 0.03065 -0.00114 150 8D 0 0.00021 -0.00069 0.00008 0.00438 -0.00714 151 8D+1 -0.00026 -0.00011 0.00002 -0.00059 -0.00045 152 8D-1 -0.00001 0.00006 -0.00086 -0.00021 0.00081 153 8D+2 -0.00081 -0.00008 -0.00015 -0.00656 -0.00623 154 8D-2 -0.00036 0.00003 -0.00007 0.00865 -0.00036 155 8 N 1S -0.00036 0.00061 0.00000 -0.00109 -0.00003 156 2S 0.00107 -0.00135 -0.00002 0.00194 0.00004 157 3S -0.00009 -0.00293 0.00000 0.00225 0.00107 158 4PX 0.00308 -0.00228 -0.00003 -0.00390 0.00134 159 4PY 0.00219 0.00071 -0.00002 -0.00557 -0.00022 160 4PZ -0.00012 0.00004 -0.00011 0.00054 -0.00047 161 5PX 0.00149 -0.00274 -0.00001 -0.00079 0.00256 162 5PY 0.00181 0.00000 0.00003 -0.00404 0.00085 163 5PZ 0.00008 0.00000 0.00032 -0.00007 0.00017 164 9 C 1S 0.00009 0.00007 0.00003 -0.00027 -0.00052 165 2S -0.00028 -0.00020 -0.00005 0.00085 0.00121 166 3S 0.00013 -0.00046 -0.00069 -0.00014 0.00228 167 4PX -0.00116 -0.00020 -0.00014 0.00205 -0.00081 168 4PY -0.00188 0.00115 0.00003 0.00540 -0.00558 169 4PZ 0.00052 -0.00076 0.00006 -0.00226 0.00154 170 5PX -0.00010 0.00010 0.00011 -0.00032 -0.00166 171 5PY -0.00113 0.00089 -0.00019 0.00334 -0.00285 172 5PZ -0.00051 0.00007 -0.00014 0.00066 -0.00053 173 10 C 1S -0.00009 0.00003 -0.00002 0.00020 -0.00018 174 2S 0.00015 -0.00007 0.00003 -0.00028 0.00005 175 3S 0.00052 -0.00040 0.00020 -0.00067 -0.00109 176 4PX 0.00065 -0.00011 0.00010 0.00031 0.00032 177 4PY -0.00055 -0.00008 0.00002 0.00049 -0.00042 178 4PZ -0.00003 -0.00002 -0.00002 -0.00090 0.00010 179 5PX 0.00002 -0.00056 0.00034 0.00024 -0.00054 180 5PY -0.00094 -0.00007 0.00009 0.00173 -0.00068 181 5PZ 0.00059 -0.00035 0.00008 -0.00111 0.00122 182 11 C 1S 0.00000 0.00008 0.00000 -0.00039 -0.00032 183 2S -0.00005 -0.00016 -0.00001 0.00052 0.00036 184 3S 0.00076 -0.00084 0.00008 0.00000 0.00120 185 4PX -0.00012 -0.00020 0.00000 0.00071 0.00029 186 4PY 0.00167 -0.00105 -0.00003 -0.00591 0.00410 187 4PZ -0.00021 0.00019 -0.00001 0.00035 -0.00111 188 5PX -0.00029 0.00025 -0.00009 -0.00024 0.00038 189 5PY 0.00205 -0.00058 0.00001 -0.00591 0.00362 190 5PZ -0.00064 -0.00006 0.00018 0.00071 -0.00055 191 12 C 1S -0.00015 0.00004 0.00001 0.00027 -0.00052 192 2S 0.00034 -0.00009 -0.00005 -0.00043 0.00086 193 3S 0.00081 -0.00040 -0.00004 -0.00159 -0.00045 194 4PX 0.00091 -0.00014 -0.00008 -0.00156 0.00054 195 4PY -0.00132 -0.00006 -0.00001 0.00318 -0.00162 196 4PZ 0.00015 0.00000 0.00000 0.00027 0.00073 197 5PX 0.00086 -0.00021 -0.00016 -0.00047 -0.00023 198 5PY -0.00160 -0.00007 -0.00009 0.00362 -0.00163 199 5PZ -0.00054 0.00015 0.00010 -0.00002 -0.00015 200 13 C 1S 0.00018 0.00001 -0.00004 -0.00049 -0.00023 201 2S -0.00038 -0.00001 0.00010 0.00067 0.00042 202 3S -0.00074 -0.00065 0.00053 0.00067 0.00169 203 4PX -0.00091 -0.00038 0.00015 0.00201 -0.00058 204 4PY -0.00113 0.00119 0.00002 0.00348 -0.00505 205 4PZ -0.00042 0.00069 0.00006 0.00123 0.00009 206 5PX 0.00071 0.00020 0.00000 -0.00156 -0.00088 207 5PY -0.00032 0.00077 0.00015 0.00139 -0.00205 208 5PZ 0.00082 -0.00003 -0.00016 -0.00049 0.00041 209 14 H 1S 0.00011 0.00008 0.00000 -0.00001 -0.00013 210 2S -0.00006 0.00030 -0.00005 -0.00032 -0.00012 211 15 H 1S -0.00055 0.00010 -0.00004 0.00052 0.00008 212 2S -0.00059 0.00031 0.00018 0.00026 0.00050 213 16 H 1S -0.00015 0.00014 -0.00003 -0.00055 -0.00013 214 2S -0.00070 0.00037 -0.00001 0.00037 -0.00109 215 17 H 1S -0.00021 0.00016 0.00001 0.00015 -0.00028 216 2S -0.00059 0.00038 0.00005 0.00053 -0.00071 217 18 H 1S -0.00039 0.00005 0.00006 0.00033 -0.00028 218 2S -0.00063 0.00044 -0.00019 0.00091 -0.00061 141 142 143 144 145 141 5PZ 0.00212 142 6PX -0.00002 0.01648 143 6PY -0.00032 0.00423 0.00545 144 6PZ 0.00028 0.00109 0.00055 0.00127 145 7D 0 0.00134 0.01277 -0.03043 0.00109 0.75128 146 7D+1 -0.00379 -0.02799 -0.01496 -0.01300 -0.00007 147 7D-1 0.00660 -0.01436 -0.00473 0.01851 -0.00007 148 7D+2 -0.00217 -0.02845 -0.01808 -0.00085 -0.00028 149 7D-2 -0.00064 0.02761 0.00578 0.00125 0.00071 150 8D 0 0.00035 0.00364 -0.00846 0.00030 0.20871 151 8D+1 -0.00091 -0.00826 -0.00445 -0.00371 0.00037 152 8D-1 0.00159 -0.00423 -0.00141 0.00523 0.00009 153 8D+2 -0.00063 -0.00776 -0.00505 -0.00022 -0.00028 154 8D-2 -0.00021 0.00797 0.00156 0.00035 0.00029 155 8 N 1S -0.00006 0.00270 0.00262 0.00014 -0.00037 156 2S 0.00015 -0.00508 -0.00524 -0.00027 0.00033 157 3S 0.00018 -0.00230 -0.00489 -0.00004 0.00314 158 4PX 0.00028 0.00940 -0.00081 0.00003 0.00206 159 4PY -0.00011 0.00674 0.00352 0.00038 -0.00004 160 4PZ -0.00025 0.00191 0.00087 0.00442 0.00002 161 5PX 0.00012 0.00258 -0.00196 0.00021 -0.00064 162 5PY -0.00006 0.00138 0.00155 0.00010 0.00005 163 5PZ 0.00013 0.00022 0.00008 -0.00063 0.00032 164 9 C 1S 0.00003 0.00286 0.00062 0.00027 0.00023 165 2S 0.00005 -0.00284 -0.00030 0.00003 -0.00089 166 3S 0.00036 -0.00163 0.00066 0.00121 -0.00098 167 4PX -0.00046 0.00394 0.00300 -0.00008 -0.00024 168 4PY -0.00053 0.01467 0.00404 0.00309 0.00259 169 4PZ -0.00022 0.00682 0.00339 -0.00410 0.00018 170 5PX -0.00056 0.00241 0.00087 0.00086 -0.00107 171 5PY 0.00006 0.00586 0.00125 0.00147 0.00140 172 5PZ 0.00019 0.00149 0.00046 -0.00071 0.00031 173 10 C 1S -0.00003 0.00069 0.00068 0.00007 -0.00009 174 2S 0.00005 -0.00089 -0.00095 0.00007 0.00037 175 3S -0.00020 0.00166 -0.00060 0.00081 -0.00078 176 4PX 0.00021 0.00054 -0.00151 0.00139 0.00057 177 4PY -0.00055 0.00860 0.00436 0.00283 -0.00011 178 4PZ 0.00031 0.00817 0.00317 -0.00002 -0.00003 179 5PX -0.00041 0.00054 -0.00086 -0.00022 0.00046 180 5PY -0.00025 0.00294 0.00102 0.00094 0.00086 181 5PZ -0.00023 -0.00062 0.00026 0.00031 -0.00094 182 11 C 1S 0.00004 0.00355 0.00143 0.00028 0.00001 183 2S -0.00005 -0.00459 -0.00181 -0.00040 0.00002 184 3S -0.00010 -0.00199 -0.00096 -0.00014 -0.00082 185 4PX -0.00013 -0.00330 -0.00124 -0.00033 0.00003 186 4PY 0.00001 -0.00116 0.00199 0.00033 -0.00213 187 4PZ -0.00029 -0.00384 -0.00163 -0.00116 0.00033 188 5PX 0.00004 0.00038 0.00092 0.00007 0.00014 189 5PY -0.00008 -0.00274 0.00126 0.00003 -0.00164 190 5PZ -0.00036 0.00012 -0.00021 -0.00064 0.00050 191 12 C 1S 0.00014 0.00074 0.00074 0.00007 -0.00005 192 2S -0.00017 -0.00041 -0.00082 -0.00004 0.00015 193 3S 0.00016 0.00179 -0.00034 -0.00105 0.00006 194 4PX -0.00044 -0.00440 -0.00254 -0.00145 0.00037 195 4PY 0.00067 -0.00021 -0.00268 -0.00198 0.00043 196 4PZ -0.00010 -0.00416 -0.00113 -0.00067 -0.00002 197 5PX 0.00030 -0.00028 -0.00086 0.00005 -0.00002 198 5PY 0.00041 0.00064 -0.00152 -0.00073 0.00057 199 5PZ -0.00032 -0.00192 -0.00008 0.00036 0.00112 200 13 C 1S 0.00007 0.00289 0.00079 0.00029 0.00009 201 2S -0.00022 -0.00383 -0.00067 -0.00081 -0.00055 202 3S -0.00040 -0.00147 0.00040 -0.00126 0.00031 203 4PX 0.00055 0.00350 0.00232 0.00082 -0.00038 204 4PY 0.00051 0.00239 -0.00267 -0.00249 0.00218 205 4PZ -0.00032 -0.00907 -0.00368 -0.00438 -0.00035 206 5PX 0.00049 0.00159 0.00084 -0.00099 -0.00007 207 5PY -0.00004 -0.00004 -0.00151 -0.00099 0.00160 208 5PZ 0.00025 0.00069 -0.00034 -0.00064 -0.00211 209 14 H 1S 0.00003 -0.00056 -0.00054 -0.00003 0.00012 210 2S 0.00004 0.00026 0.00009 0.00004 0.00039 211 15 H 1S -0.00027 0.00292 0.00234 -0.00170 -0.00011 212 2S -0.00018 -0.00030 0.00121 -0.00181 0.00096 213 16 H 1S 0.00012 0.00261 0.00130 -0.00023 -0.00007 214 2S 0.00011 0.00297 0.00126 -0.00028 0.00061 215 17 H 1S 0.00003 0.00198 0.00064 0.00041 -0.00003 216 2S -0.00007 0.00009 0.00030 0.00042 0.00059 217 18 H 1S 0.00016 0.00256 0.00211 0.00199 -0.00021 218 2S 0.00020 0.00204 0.00148 0.00183 -0.00030 146 147 148 149 150 146 7D+1 0.75054 147 7D-1 0.00003 0.75103 148 7D+2 -0.00174 0.00034 0.74276 149 7D-2 -0.00049 0.00028 -0.00277 0.74147 150 8D 0 0.00018 0.00015 -0.00036 0.00046 0.05811 151 8D+1 0.21269 -0.00001 -0.00097 -0.00003 0.00015 152 8D-1 -0.00004 0.21307 0.00022 0.00051 0.00007 153 8D+2 -0.00098 0.00049 0.20791 -0.00049 -0.00015 154 8D-2 -0.00023 0.00061 -0.00115 0.20773 0.00018 155 8 N 1S -0.00012 -0.00011 0.00131 0.00178 -0.00005 156 2S 0.00036 0.00019 -0.00326 -0.00414 -0.00005 157 3S -0.00021 0.00092 -0.00595 -0.00630 0.00089 158 4PX 0.00062 0.00048 -0.00505 -0.00979 0.00113 159 4PY 0.00011 0.00012 -0.00148 -0.00123 -0.00039 160 4PZ 0.00036 0.00084 0.00005 0.00009 -0.00002 161 5PX 0.00147 -0.00003 -0.00545 -0.00221 0.00005 162 5PY 0.00056 -0.00013 -0.00152 -0.00272 -0.00021 163 5PZ 0.00031 -0.00546 0.00045 -0.00052 0.00008 164 9 C 1S -0.00016 -0.00030 0.00006 -0.00042 0.00007 165 2S 0.00063 0.00105 -0.00022 0.00136 -0.00027 166 3S -0.00216 0.00220 0.00092 0.00281 -0.00031 167 4PX 0.00050 0.00099 -0.00004 0.00083 -0.00022 168 4PY 0.00036 0.00009 0.00104 -0.00209 0.00079 169 4PZ 0.00028 -0.00023 -0.00170 -0.00221 0.00032 170 5PX 0.00246 0.00727 -0.00617 -0.00214 -0.00026 171 5PY -0.00062 0.00063 0.00057 -0.00127 0.00047 172 5PZ -0.00152 -0.00082 0.00155 -0.00011 0.00009 173 10 C 1S 0.00003 0.00012 0.00022 0.00035 -0.00012 174 2S -0.00019 -0.00044 -0.00013 -0.00060 0.00022 175 3S -0.00009 0.00079 -0.00512 -0.00535 -0.00008 176 4PX -0.00023 -0.00059 -0.00064 -0.00198 0.00037 177 4PY 0.00018 -0.00006 0.00051 0.00053 0.00001 178 4PZ -0.00002 -0.00004 -0.00013 0.00006 0.00008 179 5PX 0.00363 0.00361 -0.00392 -0.00138 0.00019 180 5PY 0.00043 -0.00116 0.00088 0.00161 0.00029 181 5PZ 0.00189 0.00278 -0.00206 -0.00050 -0.00023 182 11 C 1S -0.00003 0.00000 0.00019 0.00010 0.00000 183 2S -0.00011 0.00008 -0.00029 -0.00019 -0.00001 184 3S 0.00200 -0.00051 -0.00209 -0.00126 -0.00022 185 4PX 0.00004 0.00001 -0.00035 -0.00035 0.00002 186 4PY -0.00001 0.00004 -0.00091 0.00159 -0.00069 187 4PZ 0.00015 0.00015 0.00015 -0.00028 0.00006 188 5PX -0.00040 0.00042 0.00096 0.00141 0.00007 189 5PY 0.00057 0.00115 -0.00114 0.00007 -0.00058 190 5PZ 0.00344 0.00470 -0.00087 0.00171 0.00018 191 12 C 1S -0.00010 -0.00012 0.00027 0.00036 -0.00014 192 2S 0.00029 0.00060 -0.00017 -0.00057 0.00022 193 3S -0.00009 -0.00198 -0.00661 -0.00616 0.00020 194 4PX 0.00044 0.00067 -0.00095 -0.00205 0.00038 195 4PY -0.00036 0.00001 0.00011 0.00026 0.00025 196 4PZ 0.00003 -0.00003 0.00010 -0.00007 0.00002 197 5PX -0.00251 -0.00447 -0.00263 -0.00477 0.00002 198 5PY -0.00028 0.00030 -0.00031 0.00145 0.00027 199 5PZ -0.00003 0.00309 -0.00079 -0.00007 0.00028 200 13 C 1S 0.00019 0.00032 -0.00002 -0.00040 0.00003 201 2S -0.00080 -0.00113 -0.00005 0.00092 -0.00018 202 3S 0.00267 -0.00171 0.00095 0.00450 0.00008 203 4PX -0.00063 -0.00111 -0.00018 0.00100 -0.00044 204 4PY -0.00030 -0.00015 0.00155 -0.00202 0.00057 205 4PZ 0.00005 -0.00049 0.00169 0.00237 -0.00018 206 5PX -0.00279 -0.00772 -0.00623 -0.00576 -0.00002 207 5PY 0.00044 -0.00002 0.00055 -0.00177 0.00047 208 5PZ 0.00083 -0.00213 0.00106 0.00136 -0.00057 209 14 H 1S -0.00001 -0.00001 0.00008 -0.00021 0.00005 210 2S -0.00035 0.00025 0.00045 0.00027 0.00018 211 15 H 1S -0.00001 0.00015 0.00048 0.00082 0.00001 212 2S 0.00250 -0.00073 0.00120 0.00065 0.00027 213 16 H 1S -0.00007 0.00002 0.00034 0.00053 -0.00001 214 2S 0.00021 -0.00028 0.00139 0.00170 0.00013 215 17 H 1S -0.00001 -0.00003 0.00045 0.00059 -0.00004 216 2S -0.00077 0.00002 0.00051 0.00051 0.00009 217 18 H 1S -0.00014 -0.00015 0.00032 0.00090 -0.00016 218 2S -0.00130 -0.00031 0.00309 0.00233 -0.00018 151 152 153 154 155 151 8D+1 0.06036 152 8D-1 -0.00001 0.06052 153 8D+2 -0.00041 0.00018 0.05829 154 8D-2 -0.00005 0.00030 -0.00027 0.05827 155 8 N 1S -0.00007 -0.00003 0.00043 0.00068 1.04874 156 2S 0.00015 0.00006 -0.00099 -0.00144 -0.10052 157 3S -0.00001 0.00027 -0.00170 -0.00207 -0.11303 158 4PX 0.00030 0.00020 -0.00066 -0.00349 -0.01751 159 4PY -0.00002 0.00002 -0.00057 -0.00011 -0.00216 160 4PZ 0.00005 0.00014 0.00004 0.00003 -0.00010 161 5PX 0.00046 0.00004 -0.00132 -0.00097 -0.02325 162 5PY 0.00015 -0.00003 -0.00049 -0.00073 -0.00199 163 5PZ 0.00008 -0.00156 0.00010 -0.00015 -0.00017 164 9 C 1S -0.00005 -0.00009 0.00012 -0.00013 0.00637 165 2S 0.00018 0.00026 -0.00022 0.00038 -0.01060 166 3S -0.00070 0.00047 0.00010 0.00077 0.00283 167 4PX 0.00024 0.00036 -0.00065 0.00062 -0.01833 168 4PY -0.00003 0.00000 0.00008 -0.00004 -0.00133 169 4PZ 0.00024 0.00015 -0.00055 -0.00061 0.03302 170 5PX 0.00077 0.00219 -0.00165 -0.00052 0.00912 171 5PY -0.00028 0.00010 0.00007 -0.00012 -0.00027 172 5PZ -0.00044 -0.00026 0.00031 0.00006 -0.00506 173 10 C 1S 0.00004 0.00004 -0.00012 0.00014 -0.00075 174 2S -0.00011 -0.00014 0.00019 -0.00018 0.00063 175 3S -0.00004 0.00026 -0.00108 -0.00160 -0.00130 176 4PX -0.00014 -0.00024 0.00025 -0.00088 0.00448 177 4PY 0.00002 0.00001 0.00007 0.00039 -0.00059 178 4PZ -0.00001 -0.00004 -0.00001 -0.00001 -0.00450 179 5PX 0.00113 0.00117 -0.00103 -0.00041 -0.00089 180 5PY 0.00012 -0.00031 0.00021 0.00056 -0.00107 181 5PZ 0.00058 0.00086 -0.00048 -0.00022 0.00500 182 11 C 1S 0.00000 -0.00002 0.00000 0.00006 -0.00128 183 2S -0.00005 0.00004 -0.00011 -0.00003 0.00107 184 3S 0.00058 -0.00010 -0.00061 -0.00036 0.01159 185 4PX -0.00001 0.00003 -0.00011 0.00001 0.00328 186 4PY 0.00004 0.00003 -0.00021 0.00037 0.00074 187 4PZ 0.00010 0.00011 0.00001 0.00002 -0.00043 188 5PX -0.00013 0.00010 0.00029 0.00041 0.00768 189 5PY 0.00022 0.00038 -0.00027 -0.00016 0.00074 190 5PZ 0.00108 0.00146 -0.00030 0.00054 -0.00156 191 12 C 1S -0.00006 -0.00008 -0.00013 0.00019 -0.00078 192 2S 0.00011 0.00022 0.00022 -0.00029 0.00046 193 3S 0.00004 -0.00056 -0.00150 -0.00192 -0.00186 194 4PX 0.00028 0.00033 0.00017 -0.00081 0.00370 195 4PY -0.00013 -0.00010 0.00002 0.00027 0.00104 196 4PZ 0.00001 0.00004 0.00003 -0.00003 0.00464 197 5PX -0.00076 -0.00136 -0.00059 -0.00143 0.00118 198 5PY -0.00012 0.00001 -0.00009 0.00052 -0.00071 199 5PZ 0.00003 0.00093 -0.00025 -0.00001 -0.00658 200 13 C 1S 0.00007 0.00009 0.00009 -0.00013 0.00700 201 2S -0.00022 -0.00027 -0.00019 0.00039 -0.01195 202 3S 0.00081 -0.00033 -0.00002 0.00142 0.00090 203 4PX -0.00034 -0.00046 -0.00071 0.00059 -0.01825 204 4PY -0.00013 -0.00013 0.00022 -0.00014 -0.00327 205 4PZ 0.00015 0.00006 0.00050 0.00061 -0.03311 206 5PX -0.00082 -0.00231 -0.00162 -0.00166 0.01025 207 5PY 0.00015 0.00001 0.00007 -0.00036 0.00087 208 5PZ 0.00023 -0.00062 0.00038 0.00033 0.00783 209 14 H 1S 0.00000 0.00000 0.00008 -0.00014 -0.00080 210 2S -0.00010 0.00006 0.00026 -0.00003 0.00341 211 15 H 1S 0.00007 0.00014 -0.00016 0.00042 0.00802 212 2S 0.00078 -0.00012 0.00017 0.00026 0.00874 213 16 H 1S -0.00003 -0.00001 0.00008 0.00022 -0.00261 214 2S 0.00005 -0.00010 0.00026 0.00063 -0.00304 215 17 H 1S -0.00002 -0.00003 0.00012 0.00019 -0.00254 216 2S -0.00024 -0.00001 0.00009 0.00020 -0.00305 217 18 H 1S -0.00014 -0.00016 -0.00017 0.00044 0.00790 218 2S -0.00048 -0.00020 0.00068 0.00081 0.01037 156 157 158 159 160 156 2S 0.24095 157 3S 0.21697 0.21249 158 4PX 0.03414 0.09965 0.41716 159 4PY 0.00494 0.01263 -0.00488 0.30214 160 4PZ -0.00054 0.00718 -0.00211 0.00649 0.31308 161 5PX 0.05887 0.08566 0.18270 -0.00730 -0.00471 162 5PY 0.00544 0.00764 -0.00341 0.12456 0.00048 163 5PZ 0.00168 -0.00025 -0.00162 -0.00191 -0.03400 164 9 C 1S -0.01110 -0.00387 0.02618 0.00758 -0.03823 165 2S 0.01835 0.00121 -0.05746 -0.01889 0.08074 166 3S -0.00522 -0.01149 -0.04333 -0.01225 0.12357 167 4PX 0.04103 0.02138 -0.05306 0.00535 0.10403 168 4PY 0.00337 0.00050 -0.00703 0.15884 0.00176 169 4PZ -0.07250 -0.05455 0.11725 -0.00342 -0.17144 170 5PX -0.01982 -0.01532 0.01416 0.01142 0.04341 171 5PY 0.00069 -0.00046 -0.00629 0.04752 0.01241 172 5PZ 0.00525 0.00122 -0.01253 0.01651 -0.03093 173 10 C 1S 0.00203 -0.00054 -0.01192 -0.00007 0.00534 174 2S -0.00283 0.00432 0.02958 -0.00175 -0.01192 175 3S 0.00161 0.01426 0.06606 -0.00939 0.00374 176 4PX -0.01352 -0.00366 0.05780 0.00114 -0.02381 177 4PY 0.00218 -0.00401 -0.01148 -0.02647 0.00782 178 4PZ 0.01096 0.02369 -0.00497 -0.00061 0.01463 179 5PX 0.00323 0.00822 0.04389 0.00240 -0.02565 180 5PY 0.00272 -0.00116 -0.00807 -0.01543 -0.00529 181 5PZ -0.00966 -0.00408 0.01775 -0.02469 0.02618 182 11 C 1S 0.00209 0.00879 -0.00527 0.00015 -0.00023 183 2S -0.00240 -0.01254 0.01192 0.00056 0.00081 184 3S -0.01735 -0.01899 0.04298 -0.01332 -0.00490 185 4PX -0.00815 -0.01772 0.01989 0.00179 0.00063 186 4PY -0.00226 -0.00148 0.00392 -0.09272 -0.00334 187 4PZ 0.00040 0.00556 -0.00245 0.01300 -0.02119 188 5PX -0.01873 -0.01769 -0.01634 0.00596 0.00670 189 5PY -0.00199 -0.00080 0.00610 -0.04034 0.00168 190 5PZ 0.00214 0.00338 -0.00187 0.01234 -0.01592 191 12 C 1S 0.00205 -0.00095 -0.01207 -0.00028 -0.00558 192 2S -0.00185 0.00463 0.03068 0.00079 0.01192 193 3S 0.00249 0.01451 0.06951 0.00287 -0.01396 194 4PX -0.01334 0.01096 0.05886 0.00028 0.02078 195 4PY -0.00360 0.00261 0.00319 -0.02173 -0.00025 196 4PZ -0.01123 -0.02487 0.00704 0.00223 0.01626 197 5PX 0.00017 0.00509 0.04208 -0.00874 0.01502 198 5PY 0.00053 0.00284 -0.00067 -0.01676 0.00087 199 5PZ 0.00679 0.00260 -0.01885 -0.00440 0.03111 200 13 C 1S -0.01235 -0.00677 0.02787 0.00260 0.03959 201 2S 0.02075 0.00750 -0.06088 -0.00610 -0.08548 202 3S 0.00017 -0.00783 -0.04812 0.00045 -0.11909 203 4PX 0.04128 0.01215 -0.05075 -0.00673 -0.10173 204 4PY 0.00640 0.01392 -0.01709 0.15466 -0.01381 205 4PZ 0.07406 0.04214 -0.11937 -0.01993 -0.16762 206 5PX -0.02150 -0.01984 0.02113 -0.00044 -0.04375 207 5PY -0.00121 0.00194 -0.00237 0.04091 -0.00347 208 5PZ -0.00379 -0.00251 0.01581 -0.00451 -0.03894 209 14 H 1S 0.00196 0.00455 0.00193 0.00077 -0.00093 210 2S -0.00913 -0.00269 -0.00258 0.00452 0.00244 211 15 H 1S -0.01931 -0.02836 -0.01354 0.00526 -0.02752 212 2S -0.01711 -0.02668 -0.02428 -0.01467 -0.05293 213 16 H 1S 0.00668 0.01039 -0.01566 0.00114 0.01666 214 2S 0.00858 0.00657 -0.03413 0.01814 0.00656 215 17 H 1S 0.00721 0.00720 -0.01611 0.00050 -0.01679 216 2S 0.00588 0.00106 -0.03377 -0.00506 -0.00276 217 18 H 1S -0.01996 -0.02413 -0.01453 0.00213 0.02778 218 2S -0.01770 -0.02387 -0.02880 0.00332 0.04641 161 162 163 164 165 161 5PX 0.09818 162 5PY -0.00255 0.05266 163 5PZ 0.00014 -0.00059 0.01206 164 9 C 1S 0.01196 0.00527 0.00367 1.03903 165 2S -0.02553 -0.01113 -0.00665 -0.07679 0.19681 166 3S -0.02228 -0.00843 -0.02017 -0.09312 0.16091 167 4PX -0.03661 0.00267 -0.01863 0.00114 -0.00095 168 4PY -0.00685 0.06163 -0.00589 0.00239 -0.00934 169 4PZ 0.02730 -0.00410 0.01634 -0.00704 0.01535 170 5PX -0.00215 0.00367 -0.00874 0.00137 0.00347 171 5PY -0.00432 0.01840 -0.00378 -0.00104 -0.00393 172 5PZ -0.00673 0.00480 0.00773 -0.01267 0.02481 173 10 C 1S -0.00537 0.00072 -0.00074 0.00823 -0.01596 174 2S 0.01360 -0.00186 0.00115 -0.01594 0.02866 175 3S 0.02977 -0.00534 0.00103 -0.00584 0.01492 176 4PX 0.03719 -0.00321 0.01101 -0.04464 0.09423 177 4PY -0.00657 -0.01846 -0.00584 0.01251 -0.02899 178 4PZ 0.00166 -0.00233 0.02939 0.00152 -0.00371 179 5PX 0.02193 0.00095 0.00291 0.02033 -0.02600 180 5PY -0.00272 -0.00863 -0.00087 0.00379 -0.00954 181 5PZ 0.00521 -0.00889 -0.00258 0.00582 -0.00903 182 11 C 1S -0.00132 -0.00057 -0.00009 -0.00173 0.00284 183 2S 0.00343 0.00117 -0.00024 0.00292 -0.00646 184 3S 0.01512 -0.00454 0.00088 0.00921 -0.01204 185 4PX -0.00349 0.00353 0.00243 0.00742 -0.01720 186 4PY 0.00158 -0.04832 -0.00471 0.00070 -0.00108 187 4PZ -0.00314 0.00811 -0.03364 0.00379 -0.01156 188 5PX -0.01276 0.00242 -0.00059 -0.00622 0.00889 189 5PY 0.00307 -0.01893 -0.00093 0.00127 -0.00105 190 5PZ -0.00050 0.00582 -0.00166 0.01817 -0.02729 191 12 C 1S -0.00611 -0.00023 0.00229 -0.00212 0.00398 192 2S 0.01610 -0.00003 -0.00437 0.00381 -0.00906 193 3S 0.03196 0.00081 0.00021 0.01783 -0.03440 194 4PX 0.03353 -0.00061 -0.02153 0.00229 -0.00919 195 4PY -0.00060 -0.01982 0.00777 -0.00548 0.01520 196 4PZ 0.00017 0.00309 0.02781 0.00557 -0.01241 197 5PX 0.01949 -0.00379 -0.00318 -0.00700 0.00888 198 5PY -0.00046 -0.01079 0.00194 -0.00199 0.00590 199 5PZ -0.00958 -0.00071 -0.00396 -0.00056 -0.00050 200 13 C 1S 0.01294 0.00048 -0.00069 -0.00172 0.00375 201 2S -0.02860 -0.00112 0.00258 0.00362 -0.01001 202 3S -0.02267 0.00112 0.01606 0.01219 -0.02066 203 4PX -0.03301 -0.00071 0.02608 0.00170 -0.00075 204 4PY -0.00974 0.05741 0.00622 -0.00172 0.00559 205 4PZ -0.02081 -0.00522 0.01927 0.01075 -0.02551 206 5PX 0.00148 -0.00039 0.00844 0.00079 -0.00636 207 5PY -0.00231 0.01515 0.00249 -0.00148 0.00395 208 5PZ 0.01279 -0.00230 0.00958 0.00663 -0.00775 209 14 H 1S 0.00787 -0.00069 -0.00181 -0.00394 0.00916 210 2S 0.00331 0.00039 -0.00262 -0.00808 0.01531 211 15 H 1S -0.02105 0.00010 -0.00107 -0.03499 0.07464 212 2S -0.02034 -0.00517 0.00201 -0.00351 0.01397 213 16 H 1S -0.00820 0.00034 0.01191 0.00638 -0.01555 214 2S -0.01582 0.00674 0.01263 0.01199 -0.02411 215 17 H 1S -0.00651 -0.00008 -0.00926 -0.00076 0.00247 216 2S -0.01594 -0.00170 -0.01023 -0.00443 0.00815 217 18 H 1S -0.02466 0.00092 -0.00014 -0.00488 0.01169 218 2S -0.02398 0.00105 0.00037 -0.00343 0.01384 166 167 168 169 170 166 3S 0.16056 167 4PX 0.01624 0.28703 168 4PY -0.00480 0.00560 0.24932 169 4PZ -0.02053 0.02252 0.00410 0.28069 170 5PX 0.01203 0.02911 0.01165 -0.00389 0.01641 171 5PY 0.00106 0.00799 0.08637 -0.00822 0.00519 172 5PZ 0.00910 -0.00343 0.00903 0.03607 -0.00682 173 10 C 1S -0.00214 0.04491 -0.01124 0.00234 -0.00707 174 2S 0.01068 -0.09096 0.02570 -0.00390 0.00608 175 3S 0.00475 -0.09442 0.01415 -0.01778 0.00664 176 4PX 0.06948 -0.21174 0.03963 -0.00511 -0.02146 177 4PY -0.01340 0.03669 0.15017 -0.00774 0.00727 178 4PZ -0.02446 -0.00290 -0.00322 0.01019 -0.01632 179 5PX -0.02871 -0.00715 0.00692 0.02314 0.00007 180 5PY -0.00683 0.00398 0.05685 -0.00333 0.00021 181 5PZ -0.00428 0.01339 -0.01634 -0.00630 0.00743 182 11 C 1S 0.00906 -0.00928 0.00172 -0.00257 -0.00579 183 2S -0.01464 0.02356 -0.00320 0.00626 0.00777 184 3S -0.01599 0.01589 -0.00199 0.02686 0.00658 185 4PX -0.04144 0.03269 -0.00686 0.00267 0.01986 186 4PY 0.01133 0.00486 -0.00361 0.00178 0.00278 187 4PZ 0.02270 0.02080 -0.00589 0.01259 0.01641 188 5PX 0.00690 -0.00170 0.00069 0.00150 0.00380 189 5PY 0.00319 0.00358 -0.01190 0.00276 0.00033 190 5PZ -0.02478 0.03796 0.00317 0.02326 0.00307 191 12 C 1S 0.01249 -0.00337 0.00025 -0.00473 -0.00782 192 2S -0.01792 0.00821 -0.00018 0.01189 0.01136 193 3S -0.04229 0.01863 -0.00147 0.04380 0.00806 194 4PX 0.01551 -0.01726 -0.00233 0.01997 0.01469 195 4PY 0.00955 -0.00632 -0.10411 0.00480 -0.00015 196 4PZ -0.04991 0.02417 0.00876 0.00501 -0.00109 197 5PX 0.01205 -0.02277 -0.00508 -0.00595 0.00238 198 5PY 0.00477 -0.00144 -0.04777 -0.00077 -0.00031 199 5PZ 0.00608 0.02746 -0.00161 -0.02578 0.00517 200 13 C 1S 0.01126 0.00178 -0.00005 -0.01083 -0.00056 201 2S -0.02089 -0.00146 0.00007 0.02732 -0.00363 202 3S -0.04044 -0.02089 0.00075 0.06335 -0.01443 203 4PX -0.02749 0.00187 -0.00092 0.01584 -0.02311 204 4PY -0.00139 -0.00427 -0.03825 0.00747 0.00184 205 4PZ -0.06949 -0.01490 0.00030 0.05005 -0.03991 206 5PX -0.01698 -0.02076 -0.00253 0.04226 -0.00332 207 5PY 0.00069 -0.00353 -0.02520 0.00397 0.00042 208 5PZ -0.02078 -0.03141 0.00362 0.02598 -0.01002 209 14 H 1S 0.01801 -0.02263 0.00354 -0.00017 -0.00765 210 2S 0.02372 -0.03722 0.00518 -0.00194 -0.00584 211 15 H 1S 0.05064 0.08449 0.01957 0.12771 0.00693 212 2S -0.00074 0.06168 -0.00552 0.08928 0.00014 213 16 H 1S -0.02639 0.02049 -0.00584 -0.00797 0.00073 214 2S -0.03308 0.03659 0.00652 -0.00739 -0.00232 215 17 H 1S 0.00830 -0.00243 -0.00081 -0.00034 0.00072 216 2S 0.01766 0.00318 -0.00494 -0.01764 0.00134 217 18 H 1S 0.01851 0.01388 0.00218 -0.02369 0.01049 218 2S 0.01863 0.01262 0.00492 -0.04265 0.00721 171 172 173 174 175 171 5PY 0.03186 172 5PZ 0.00025 0.01752 173 10 C 1S -0.00313 0.00146 1.03954 174 2S 0.00736 -0.00619 -0.07432 0.18632 175 3S 0.00427 -0.00820 -0.09429 0.15073 0.13649 176 4PX 0.00835 0.02050 0.00076 -0.00243 0.01902 177 4PY 0.05199 0.00236 -0.00220 0.00890 0.00652 178 4PZ 0.00226 0.02068 0.00091 0.00090 -0.00172 179 5PX 0.00003 -0.00079 0.00786 -0.01495 -0.01058 180 5PY 0.02010 0.00049 -0.00141 0.00801 0.00561 181 5PZ -0.00338 -0.01079 -0.00806 0.02209 0.01782 182 11 C 1S 0.00218 0.00420 0.01053 -0.02042 -0.00929 183 2S -0.00375 -0.00654 -0.02057 0.03734 0.02365 184 3S -0.00271 -0.00625 -0.00531 0.01626 0.01171 185 4PX -0.00643 -0.01031 -0.02647 0.05317 0.04475 186 4PY -0.00772 0.00808 -0.01123 0.02560 0.02615 187 4PZ 0.00066 -0.02619 -0.04282 0.08708 0.06106 188 5PX 0.00050 0.00099 0.00149 0.00359 0.00163 189 5PY -0.00656 0.00123 -0.00086 0.00359 0.00417 190 5PZ 0.00086 -0.00163 0.01910 -0.02556 -0.02963 191 12 C 1S 0.00159 0.00187 -0.00182 0.00391 0.00501 192 2S -0.00144 -0.00107 0.00404 -0.00911 -0.01081 193 3S -0.00273 -0.00012 0.00333 -0.00686 -0.00811 194 4PX -0.00217 -0.02161 -0.00181 0.00384 -0.01607 195 4PY -0.04580 0.02280 0.00229 -0.00678 0.00152 196 4PZ -0.00179 0.00172 0.00926 -0.02245 -0.03040 197 5PX -0.00210 -0.00569 -0.01774 0.02506 0.02663 198 5PY -0.01901 0.00682 0.00188 -0.00389 -0.00042 199 5PZ 0.00135 -0.00863 0.00253 -0.00301 -0.00734 200 13 C 1S 0.00129 -0.00246 -0.00206 0.00357 0.01689 201 2S -0.00268 0.00269 0.00369 -0.00863 -0.03084 202 3S -0.00410 0.01439 0.01579 -0.02336 -0.03807 203 4PX -0.00113 0.02292 -0.00296 0.00782 0.01935 204 4PY -0.02333 0.02755 0.00546 -0.01533 -0.01374 205 4PZ -0.00631 0.02232 0.00438 -0.01075 -0.03475 206 5PX -0.00325 0.00648 -0.00841 0.01185 0.00975 207 5PY -0.01152 0.00811 0.00157 -0.00503 -0.00356 208 5PZ -0.00132 0.00844 -0.00299 0.00261 0.00522 209 14 H 1S 0.00183 0.00186 0.00601 -0.01412 -0.01435 210 2S 0.00238 0.00281 0.00758 -0.01348 -0.01236 211 15 H 1S 0.00396 0.02393 0.00634 -0.01444 -0.02992 212 2S -0.00352 0.01066 0.00980 -0.01825 -0.02990 213 16 H 1S 0.00032 0.00120 -0.03008 0.06324 0.04528 214 2S 0.00323 0.00657 -0.00304 0.01055 0.00135 215 17 H 1S 0.00156 0.00332 -0.00370 0.00887 0.01399 216 2S 0.00080 -0.00219 -0.00745 0.01489 0.01631 217 18 H 1S 0.00308 -0.00368 0.00003 0.00053 0.00378 218 2S 0.00431 -0.00254 0.00043 -0.00162 0.00468 176 177 178 179 180 176 4PX 0.28157 177 4PY 0.00638 0.23916 178 4PZ -0.00407 0.00445 0.29218 179 5PX 0.00998 0.00814 -0.01218 0.01771 180 5PY 0.00865 0.08487 0.00054 0.00305 0.03174 181 5PZ -0.03088 -0.00502 0.01997 -0.00221 -0.00191 182 11 C 1S 0.02474 0.00337 0.04279 -0.01141 0.00047 183 2S -0.05210 -0.00643 -0.08673 0.01868 -0.00093 184 3S -0.02661 0.00212 -0.06853 0.01932 0.00200 185 4PX -0.04484 -0.01191 -0.09677 0.00504 -0.00334 186 4PY 0.00266 0.16344 -0.02446 0.00183 0.05102 187 4PZ -0.10323 -0.03413 -0.15226 -0.01903 -0.01189 188 5PX 0.00605 -0.00552 0.01355 -0.00673 -0.00250 189 5PY 0.00030 0.05187 0.00084 0.00162 0.01570 190 5PZ -0.03865 -0.00158 0.01144 0.00894 -0.00172 191 12 C 1S -0.00140 -0.00041 -0.00934 -0.01399 0.00082 192 2S 0.00374 0.00101 0.02283 0.01871 -0.00137 193 3S -0.02011 0.00237 0.03470 0.02228 -0.00103 194 4PX 0.01136 -0.00146 -0.00820 0.01889 -0.00273 195 4PY -0.00069 -0.00568 0.00546 0.00288 -0.01362 196 4PZ 0.00760 0.00325 0.03365 0.03133 0.00463 197 5PX 0.01726 -0.00497 -0.03705 0.00150 -0.00102 198 5PY -0.00400 -0.01210 0.00164 -0.00011 -0.00815 199 5PZ -0.02623 0.00059 -0.00238 -0.00188 0.00005 200 13 C 1S 0.00296 -0.00154 -0.00439 -0.00771 -0.00086 201 2S -0.01020 0.00372 0.00961 0.01039 0.00252 202 3S 0.00893 0.00092 0.04915 0.01275 0.00201 203 4PX -0.01430 -0.00211 -0.02069 -0.01819 0.00321 204 4PY -0.01482 -0.09893 0.00388 -0.00049 -0.04619 205 4PZ -0.01897 0.01017 0.00426 0.00986 0.01170 206 5PX 0.01008 -0.00680 0.00214 0.00441 -0.00139 207 5PY -0.00490 -0.04489 0.00234 -0.00070 -0.01917 208 5PZ 0.02744 0.00615 0.00897 0.00684 0.00406 209 14 H 1S 0.02128 0.00002 0.00942 0.00711 0.00058 210 2S 0.04288 -0.00050 0.02680 0.00094 -0.00017 211 15 H 1S -0.02524 0.00643 -0.01297 -0.00248 0.00096 212 2S -0.04655 -0.00455 -0.02001 0.00192 -0.00115 213 16 H 1S -0.07229 -0.00127 0.13279 -0.01355 -0.00086 214 2S -0.05806 0.01043 0.11144 -0.00556 0.00237 215 17 H 1S -0.00999 -0.00266 -0.01695 -0.01202 -0.00181 216 2S -0.01907 -0.00596 -0.03981 -0.01573 -0.00214 217 18 H 1S -0.00321 0.00022 -0.00190 -0.00800 -0.00142 218 2S 0.00083 0.00445 -0.00145 -0.01011 0.00071 181 182 183 184 185 181 5PZ 0.01700 182 11 C 1S -0.00406 1.03952 183 2S -0.00089 -0.07506 0.18898 184 3S 0.00102 -0.08421 0.13315 0.10359 185 4PX 0.01488 0.00119 -0.00680 0.00462 0.29986 186 4PY -0.00564 0.00126 -0.00263 -0.00146 -0.00298 187 4PZ 0.01208 -0.00102 0.00189 -0.00971 0.00178 188 5PX 0.00409 0.01771 -0.04383 -0.03123 0.04285 189 5PY 0.00120 0.00078 -0.00207 0.00016 -0.00321 190 5PZ 0.00320 0.00155 -0.00330 -0.00268 -0.00499 191 12 C 1S -0.00465 0.00932 -0.01784 -0.00891 -0.02459 192 2S 0.00739 -0.01789 0.03230 0.02314 0.05011 193 3S 0.00908 -0.00941 0.02277 0.01969 0.04618 194 4PX 0.01918 0.02409 -0.05113 -0.03806 -0.04987 195 4PY -0.01532 -0.00463 0.00979 -0.00314 0.00518 196 4PZ 0.00658 -0.04031 0.08249 0.07141 0.09334 197 5PX 0.00111 -0.01258 0.02135 0.01854 0.01067 198 5PY -0.00451 0.00007 0.00122 -0.00354 -0.00366 199 5PZ 0.00726 0.00241 0.00589 0.00163 -0.01027 200 13 C 1S -0.00311 -0.00180 0.00342 0.00772 0.00744 201 2S 0.00366 0.00312 -0.00728 -0.01247 -0.01764 202 3S -0.00353 0.01018 -0.01818 -0.01460 -0.04039 203 4PX -0.02017 -0.00943 0.02389 0.01994 0.03256 204 4PY -0.02627 -0.00042 0.00158 -0.01924 0.00112 205 4PZ -0.02402 0.00273 -0.00682 -0.01820 -0.00130 206 5PX -0.00138 -0.00613 0.00832 0.01051 0.02325 207 5PY -0.00697 -0.00070 0.00120 -0.00505 0.00198 208 5PZ -0.00755 -0.00468 0.00478 0.00752 0.01328 209 14 H 1S -0.00903 -0.03285 0.07010 0.04569 -0.15375 210 2S -0.00616 0.00040 0.00200 -0.00238 -0.11057 211 15 H 1S -0.00600 -0.00346 0.00850 0.01093 0.00951 212 2S -0.00179 -0.00457 0.01084 0.01185 0.01868 213 16 H 1S 0.02467 0.00582 -0.01333 -0.01924 0.00194 214 2S 0.01078 0.00684 -0.01210 -0.01621 -0.00473 215 17 H 1S -0.00529 0.00559 -0.01332 -0.01511 0.00195 216 2S -0.00358 0.00525 -0.00807 -0.01210 -0.00380 217 18 H 1S 0.00697 -0.00369 0.00908 0.00883 0.01030 218 2S 0.00219 -0.00513 0.01089 0.00857 0.01943 186 187 188 189 190 186 4PY 0.23964 187 4PZ -0.00067 0.28621 188 5PX -0.00561 -0.00312 0.02032 189 5PY 0.07971 -0.00942 -0.00136 0.02961 190 5PZ -0.01320 0.00518 0.00083 -0.00270 0.02216 191 12 C 1S 0.00519 0.04105 -0.00240 -0.00215 -0.01632 192 2S -0.01106 -0.08531 0.01263 0.00285 0.02188 193 3S -0.00768 -0.06423 0.00766 0.00311 0.02551 194 4PX 0.01455 0.10071 0.00639 0.00981 0.03975 195 4PY 0.14675 -0.03832 -0.00333 0.04456 -0.00789 196 4PZ -0.03389 -0.15306 -0.01055 -0.00522 0.00725 197 5PX 0.00708 0.02418 -0.00700 0.00085 -0.01154 198 5PY 0.04645 -0.00573 -0.00161 0.01333 -0.00208 199 5PZ -0.00591 0.02018 -0.00377 -0.00116 0.00448 200 13 C 1S -0.00097 -0.00428 -0.00534 -0.00259 -0.01903 201 2S 0.00227 0.01240 0.00678 0.00375 0.02822 202 3S -0.00427 -0.02632 0.00342 0.00205 0.02425 203 4PX -0.00362 -0.02245 -0.00997 -0.00900 -0.03812 204 4PY -0.00078 0.00210 0.00286 -0.01054 0.00641 205 4PZ 0.00254 0.01101 -0.00751 -0.00040 0.02322 206 5PX -0.00291 -0.01460 0.00201 -0.00115 -0.00263 207 5PY -0.00856 0.00031 0.00123 -0.00584 0.00132 208 5PZ 0.00475 -0.03499 -0.00175 0.00154 -0.00392 209 14 H 1S -0.00295 0.00016 -0.03747 -0.00026 0.00121 210 2S -0.00042 0.00035 -0.01366 0.00085 0.00180 211 15 H 1S -0.00063 0.01595 0.00456 -0.00069 0.01073 212 2S -0.00947 0.02342 0.00184 -0.00244 0.01438 213 16 H 1S -0.00706 -0.02382 0.00847 0.00025 0.00486 214 2S -0.00390 -0.05318 0.00511 0.00049 0.01047 215 17 H 1S 0.00251 0.02450 0.00955 -0.00122 -0.00373 216 2S 0.00336 0.05936 0.00348 -0.00250 -0.00848 217 18 H 1S -0.00404 -0.01605 0.00477 -0.00158 -0.01059 218 2S -0.00271 -0.03044 0.00347 -0.00209 -0.01521 191 192 193 194 195 191 12 C 1S 1.03936 192 2S -0.07436 0.18725 193 3S -0.08983 0.14230 0.12626 194 4PX 0.00027 -0.00388 0.01256 0.28460 195 4PY 0.00020 -0.00123 0.00295 0.00115 0.24287 196 4PZ 0.00138 -0.00652 0.01149 0.00658 0.00465 197 5PX 0.00955 -0.02165 -0.01504 0.00612 0.00409 198 5PY 0.00117 -0.00360 -0.00166 0.00487 0.08735 199 5PZ 0.01073 -0.03042 -0.02442 0.03690 -0.01022 200 13 C 1S 0.00952 -0.01871 -0.00558 -0.04841 0.00012 201 2S -0.01908 0.03418 0.01815 0.10140 -0.00093 202 3S -0.00143 0.01208 0.00770 0.05836 0.00309 203 4PX 0.04832 -0.09683 -0.08737 -0.21561 0.00034 204 4PY 0.00066 -0.00186 0.00336 0.00127 0.17040 205 4PZ -0.00093 0.00136 0.01861 -0.00380 -0.01290 206 5PX -0.00585 0.00222 0.00868 -0.01584 0.00539 207 5PY 0.00024 -0.00006 0.00148 -0.00251 0.05434 208 5PZ -0.00501 0.01486 0.01825 -0.03509 0.00479 209 14 H 1S 0.00582 -0.01401 -0.01566 0.02239 -0.00080 210 2S 0.00578 -0.00967 -0.01225 0.04531 0.00029 211 15 H 1S -0.00006 0.00065 0.00578 -0.00320 -0.00598 212 2S 0.00039 -0.00150 0.00676 -0.00399 -0.01576 213 16 H 1S -0.00417 0.00962 0.01949 -0.01151 0.00324 214 2S -0.00605 0.01249 0.02014 -0.01893 0.01367 215 17 H 1S -0.03289 0.07028 0.04288 -0.07278 -0.01117 216 2S -0.00075 0.00431 -0.00835 -0.04566 -0.01206 217 18 H 1S 0.00678 -0.01571 -0.02921 -0.02462 0.00062 218 2S 0.00689 -0.01172 -0.02382 -0.05480 0.00227 196 197 198 199 200 196 4PZ 0.29323 197 5PX 0.01050 0.01878 198 5PY -0.00527 0.00154 0.03313 199 5PZ 0.02841 0.00252 -0.00228 0.02171 200 13 C 1S -0.00310 0.01994 -0.00110 -0.01107 1.03883 201 2S 0.00677 -0.02396 0.00168 0.02019 -0.07609 202 3S 0.02028 -0.02704 0.00170 0.00854 -0.08674 203 4PX -0.00363 0.00073 -0.00117 -0.00872 0.00171 204 4PY -0.01401 -0.00512 0.06177 -0.01168 0.00062 205 4PZ 0.01343 -0.01939 -0.00471 -0.01809 0.00628 206 5PX 0.02195 0.00247 0.00062 -0.00673 0.00130 207 5PY -0.00414 -0.00090 0.02053 -0.00411 0.00152 208 5PZ 0.01523 0.00116 -0.00048 -0.01789 0.01963 209 14 H 1S -0.01054 0.00512 0.00173 0.00808 -0.00368 210 2S -0.02939 -0.00111 0.00197 0.00384 -0.00735 211 15 H 1S 0.00270 -0.00727 -0.00342 -0.00358 -0.00485 212 2S 0.00782 -0.00831 -0.00536 -0.00092 -0.00551 213 16 H 1S 0.01929 -0.01267 0.00113 0.00514 -0.00080 214 2S 0.03660 -0.01806 0.00373 0.00359 -0.00207 215 17 H 1S -0.13484 -0.01393 -0.00310 -0.03288 0.00670 216 2S -0.10125 -0.00251 -0.00207 -0.01189 0.00811 217 18 H 1S 0.01273 -0.00184 0.00031 0.01648 -0.03421 218 2S 0.01755 0.00081 -0.00008 0.00684 -0.00162 201 202 203 204 205 201 2S 0.19479 202 3S 0.14749 0.13923 203 4PX -0.00077 0.02525 0.29230 204 4PY -0.00212 0.00604 -0.00239 0.25080 205 4PZ -0.01273 0.02013 -0.02200 0.00048 0.28457 206 5PX 0.00788 0.01369 0.02618 0.00384 0.00017 207 5PY -0.00304 0.00027 0.00091 0.08014 -0.00302 208 5PZ -0.03830 -0.01599 0.00258 -0.00002 0.05163 209 14 H 1S 0.00873 0.01496 -0.02078 -0.00015 -0.00060 210 2S 0.01406 0.01804 -0.04034 0.00393 -0.00245 211 15 H 1S 0.01249 0.01738 0.01273 0.00057 0.02275 212 2S 0.01702 0.02189 0.01684 -0.01230 0.04521 213 16 H 1S 0.00222 0.00907 -0.00128 0.00425 0.00068 214 2S 0.00564 0.01682 0.00290 0.01964 0.01626 215 17 H 1S -0.01616 -0.02059 0.01854 0.00178 0.01011 216 2S -0.01527 -0.02225 0.03326 -0.00275 0.00219 217 18 H 1S 0.07331 0.04832 0.08608 -0.00781 -0.12860 218 2S 0.00786 -0.00035 0.06518 -0.00456 -0.07984 206 207 208 209 210 206 5PX 0.01712 207 5PY 0.00215 0.02702 208 5PZ 0.00782 0.00013 0.02792 209 14 H 1S -0.00866 -0.00060 -0.00431 0.10475 210 2S -0.00812 0.00057 -0.00498 0.05992 0.04759 211 15 H 1S 0.01029 -0.00009 0.00037 -0.00493 -0.00685 212 2S 0.00951 -0.00336 0.00292 -0.00844 -0.01179 213 16 H 1S 0.00284 0.00212 -0.00158 -0.01389 -0.00887 214 2S 0.00156 0.00555 0.00211 -0.00867 -0.00637 215 17 H 1S -0.00461 0.00126 0.00874 -0.01250 -0.00613 216 2S -0.00697 -0.00032 -0.00338 -0.00561 -0.00383 217 18 H 1S 0.00808 -0.00166 -0.03605 -0.00520 -0.00726 218 2S 0.00222 -0.00069 -0.01526 -0.00926 -0.01157 211 212 213 214 215 211 15 H 1S 0.10607 212 2S 0.06330 0.05135 213 16 H 1S -0.00952 -0.00661 0.10092 214 2S -0.00490 -0.00171 0.07079 0.06219 215 17 H 1S 0.00258 0.00175 -0.00514 -0.00990 0.10480 216 2S 0.00042 0.00204 -0.01064 -0.01644 0.06039 217 18 H 1S -0.00315 -0.00877 0.00294 0.00022 -0.01136 218 2S -0.00945 -0.01245 0.00310 0.00352 -0.00229 216 217 218 216 2S 0.04829 217 18 H 1S -0.00024 0.10603 218 2S 0.00388 0.05944 0.04555 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98436 2 2S -0.01618 0.17230 3 3S -0.00052 0.02002 0.06703 4 4PX -0.00199 -0.01436 -0.01660 1.01294 5 4PY 0.00007 0.00199 0.00208 -0.00004 1.00151 6 4PZ 0.00005 0.00133 0.00073 -0.00031 0.00003 7 5PX -0.00438 0.02328 0.01549 -0.01688 0.00000 8 5PY 0.00138 -0.00124 -0.00188 -0.00059 -0.00741 9 5PZ 0.00074 -0.00117 -0.00067 0.00070 -0.00010 10 6PX -0.00159 -0.00361 0.01721 -0.00169 0.00055 11 6PY -0.00034 0.00438 -0.00199 0.00053 0.00053 12 6PZ -0.00043 0.00524 -0.00014 -0.00096 0.00007 13 7D 0 0.00019 0.04982 0.13662 0.00804 -0.00008 14 7D+1 0.00005 0.00235 0.01179 -0.00014 -0.00001 15 7D-1 -0.00003 -0.00026 -0.00487 0.00014 0.00013 16 7D+2 -0.00053 -0.03749 -0.02146 -0.01772 -0.00046 17 7D-2 0.00030 -0.00082 0.00580 -0.00087 0.00094 18 8D 0 0.00413 0.01124 0.03593 0.00410 -0.00001 19 8D+1 0.00042 -0.00002 0.00320 0.00004 -0.00001 20 8D-1 -0.00006 0.00000 -0.00133 0.00003 0.00005 21 8D+2 -0.00289 -0.00812 -0.00557 -0.00643 -0.00004 22 8D-2 0.00022 -0.00057 0.00155 -0.00044 -0.00156 23 2 Ag 1S 0.00221 0.00093 -0.00066 0.00018 0.00004 24 2S 0.00122 0.07092 -0.00050 -0.02187 0.00075 25 3S 0.00074 -0.03212 -0.03409 0.00978 -0.00103 26 4PX -0.00029 0.02675 -0.01507 -0.00488 0.00022 27 4PY 0.00001 -0.00021 -0.00080 0.00004 0.00307 28 4PZ 0.00004 -0.00097 0.00099 0.00029 -0.00001 29 5PX -0.00898 -0.03947 0.00794 0.00811 -0.00028 30 5PY -0.00006 0.00158 0.00194 -0.00020 -0.00622 31 5PZ 0.00005 0.00081 -0.00111 -0.00046 -0.00001 32 6PX -0.00796 -0.03365 0.01806 0.00029 0.00007 33 6PY 0.00121 -0.00243 -0.00168 -0.00071 -0.00389 34 6PZ 0.00015 -0.00507 -0.00262 0.00166 -0.00018 35 7D 0 0.00036 -0.01325 -0.02534 0.00936 -0.00025 36 7D+1 -0.00018 -0.00528 -0.00516 0.00287 -0.00003 37 7D-1 0.00002 -0.00012 0.00171 0.00000 0.00023 38 7D+2 -0.00009 0.05849 0.04006 -0.02407 0.00049 39 7D-2 -0.00028 -0.00302 -0.00171 0.00087 0.01497 40 8D 0 -0.00145 -0.00433 -0.00612 0.00259 -0.00004 41 8D+1 -0.00061 -0.00098 -0.00128 0.00059 -0.00001 42 8D-1 0.00002 0.00002 0.00053 -0.00001 0.00006 43 8D+2 0.00338 0.01562 0.01112 -0.00526 0.00016 44 8D-2 -0.00020 -0.00086 -0.00050 0.00014 0.00331 45 3 Ag 1S 0.00091 0.00074 -0.00050 -0.00005 0.00019 46 2S 0.00134 0.09834 -0.00173 -0.01957 0.01363 47 3S -0.00069 0.01376 -0.01989 0.00006 -0.00191 48 4PX 0.00016 0.00390 -0.00322 0.00066 -0.00241 49 4PY -0.00020 -0.01423 0.00164 0.00195 0.00079 50 4PZ 0.00001 -0.00032 0.00001 0.00003 -0.00003 51 5PX -0.00386 -0.00926 0.00427 -0.00092 0.00572 52 5PY 0.00329 0.01518 -0.00581 -0.00066 -0.00416 53 5PZ -0.00004 0.00035 -0.00161 -0.00004 0.00009 54 6PX 0.00272 -0.00112 0.00076 -0.00059 -0.00241 55 6PY -0.00200 -0.00541 -0.00512 0.00218 -0.00020 56 6PZ 0.00050 -0.00227 -0.00031 0.00062 -0.00020 57 7D 0 0.00050 -0.01242 -0.05460 0.00484 -0.00928 58 7D+1 0.00009 -0.00203 -0.01403 0.00042 -0.00134 59 7D-1 0.00004 0.00258 0.00405 -0.00077 0.00153 60 7D+2 0.00099 -0.00868 -0.01867 0.01011 -0.00879 61 7D-2 0.00046 -0.02460 -0.08440 0.00335 -0.01955 62 8D 0 -0.00097 -0.00352 -0.01464 0.00101 -0.00187 63 8D+1 -0.00011 -0.00039 -0.00431 0.00009 -0.00022 64 8D-1 0.00012 0.00064 0.00110 -0.00017 0.00029 65 8D+2 -0.00102 -0.00141 -0.00504 0.00181 -0.00167 66 8D-2 -0.00168 -0.00615 -0.02324 0.00079 -0.00356 67 4 Ag 1S 0.00143 -0.00016 0.00340 0.00060 0.00003 68 2S -0.00052 -0.01571 0.00283 0.00057 0.01199 69 3S 0.00145 0.00729 0.00418 -0.00136 0.00042 70 4PX -0.00014 0.00969 -0.00482 -0.00227 0.00134 71 4PY 0.00039 0.00416 0.00135 -0.00025 0.00022 72 4PZ -0.00004 -0.00049 -0.00007 -0.00001 0.00025 73 5PX -0.00192 -0.01797 -0.00039 0.00384 -0.00081 74 5PY 0.00050 -0.00670 -0.00147 0.00099 -0.00136 75 5PZ -0.00028 0.00083 -0.00080 -0.00023 0.00005 76 6PX 0.00107 -0.00134 -0.00216 0.00072 -0.00155 77 6PY 0.00148 0.00689 0.00195 -0.00144 -0.00187 78 6PZ -0.00045 0.00291 -0.00032 -0.00070 0.00049 79 7D 0 -0.00018 0.00420 0.01429 -0.00084 0.00024 80 7D+1 -0.00019 -0.00431 0.03621 0.00067 -0.00021 81 7D-1 -0.00060 -0.00247 0.01110 -0.00002 -0.00029 82 7D+2 -0.00033 -0.01232 -0.00723 0.00074 -0.00187 83 7D-2 0.00042 0.00859 0.00251 -0.00079 -0.00251 84 8D 0 -0.00037 0.00182 0.00398 -0.00041 0.00006 85 8D+1 0.00019 -0.00181 0.01036 0.00043 -0.00018 86 8D-1 -0.00026 -0.00035 0.00325 -0.00012 -0.00006 87 8D+2 0.00001 -0.00389 -0.00199 0.00025 -0.00085 88 8D-2 -0.00027 0.00365 0.00111 -0.00049 -0.00034 89 5 Ag 1S 0.00072 -0.00279 0.01013 0.00089 0.00004 90 2S -0.00214 -0.07058 0.00914 0.01114 0.00016 91 3S 0.00266 -0.00322 -0.00075 0.00267 -0.00042 92 4PX 0.00019 0.00357 0.00052 -0.00174 0.00003 93 4PY 0.00001 0.00024 -0.00046 -0.00006 0.00155 94 4PZ 0.00009 0.00112 -0.00038 -0.00011 -0.00001 95 5PX -0.00055 -0.00822 -0.00389 0.00368 0.00000 96 5PY 0.00011 -0.00027 0.00072 0.00023 -0.00235 97 5PZ 0.00001 -0.00073 0.00134 0.00008 0.00001 98 6PX -0.00129 -0.01035 0.00053 0.00145 0.00003 99 6PY -0.00009 0.00055 0.00227 -0.00038 -0.00276 100 6PZ 0.00012 -0.00267 0.00164 0.00029 0.00005 101 7D 0 -0.00025 0.00695 0.02320 -0.00231 0.00001 102 7D+1 -0.00006 0.00100 0.00299 -0.00042 0.00004 103 7D-1 0.00003 0.00020 -0.00087 -0.00005 0.00083 104 7D+2 -0.00068 -0.02076 0.00027 0.00488 -0.00011 105 7D-2 0.00010 0.00030 -0.00051 -0.00006 -0.00189 106 8D 0 0.00030 0.00403 0.00647 -0.00074 -0.00001 107 8D+1 0.00006 0.00106 0.00062 -0.00022 0.00001 108 8D-1 0.00002 -0.00005 -0.00032 0.00002 0.00048 109 8D+2 -0.00086 -0.00729 0.00045 0.00126 -0.00010 110 8D-2 0.00003 0.00036 -0.00009 -0.00008 -0.00090 111 6 Ag 1S 0.00149 -0.00033 0.00279 0.00068 -0.00003 112 2S -0.00039 -0.01691 0.00973 0.00120 -0.01205 113 3S 0.00170 0.00611 0.00520 -0.00057 0.00105 114 4PX -0.00011 0.01031 -0.00395 -0.00241 -0.00129 115 4PY -0.00041 -0.00497 -0.00052 0.00038 0.00050 116 4PZ -0.00004 -0.00058 0.00014 0.00002 -0.00018 117 5PX -0.00222 -0.01754 -0.00163 0.00352 0.00035 118 5PY -0.00041 0.00833 0.00194 -0.00106 -0.00187 119 5PZ -0.00019 0.00109 -0.00062 -0.00028 -0.00016 120 6PX 0.00095 -0.00134 -0.00517 0.00136 0.00119 121 6PY -0.00149 -0.00746 0.00045 0.00088 -0.00231 122 6PZ -0.00049 0.00298 0.00004 -0.00070 -0.00054 123 7D 0 -0.00017 0.00423 0.01320 -0.00087 -0.00011 124 7D+1 -0.00011 -0.00347 0.02364 0.00053 0.00005 125 7D-1 0.00045 0.00238 -0.01165 -0.00001 -0.00032 126 7D+2 -0.00043 -0.01248 -0.00763 0.00063 0.00167 127 7D-2 -0.00032 -0.00692 0.00373 0.00071 -0.00305 128 8D 0 -0.00036 0.00210 0.00349 -0.00046 0.00000 129 8D+1 0.00018 -0.00166 0.00676 0.00040 0.00013 130 8D-1 0.00018 0.00037 -0.00332 0.00008 -0.00009 131 8D+2 0.00006 -0.00430 -0.00219 0.00036 0.00089 132 8D-2 0.00038 -0.00346 0.00055 0.00056 -0.00045 133 7 Ag 1S 0.00043 0.00061 -0.00530 -0.00008 -0.00031 134 2S 0.00094 0.09070 0.00477 -0.01860 -0.01284 135 3S -0.00237 0.01350 -0.01472 0.00106 0.00038 136 4PX 0.00019 0.00442 -0.00267 0.00033 0.00231 137 4PY 0.00028 0.01289 0.00025 -0.00210 0.00056 138 4PZ 0.00000 -0.00009 0.00006 0.00001 0.00003 139 5PX -0.00331 -0.00941 0.00392 -0.00126 -0.00566 140 5PY -0.00217 -0.01356 0.00384 0.00040 -0.00348 141 5PZ -0.00010 0.00011 -0.00115 0.00000 -0.00011 142 6PX 0.00198 0.00300 -0.00192 0.00042 0.00215 143 6PY 0.00205 0.00494 0.00285 -0.00176 0.00012 144 6PZ 0.00055 -0.00191 -0.00047 0.00037 0.00014 145 7D 0 0.00038 -0.01006 -0.04801 0.00431 0.00759 146 7D+1 0.00000 -0.00171 -0.00749 0.00040 0.00082 147 7D-1 -0.00014 -0.00173 -0.00157 0.00036 0.00079 148 7D+2 0.00084 -0.00400 0.00271 0.00817 0.00572 149 7D-2 -0.00017 0.02091 0.07474 -0.00432 -0.01736 150 8D 0 -0.00086 -0.00285 -0.01290 0.00066 0.00136 151 8D+1 -0.00010 -0.00023 -0.00234 0.00005 0.00012 152 8D-1 -0.00007 -0.00043 -0.00040 0.00008 0.00014 153 8D+2 -0.00084 0.00043 0.00076 0.00110 0.00085 154 8D-2 0.00158 0.00487 0.02063 -0.00044 -0.00279 155 8 N 1S 0.00189 -0.01041 -0.00555 -0.01134 -0.00003 156 2S -0.00620 0.02145 0.00977 0.02635 0.00016 157 3S -0.00108 0.02064 -0.00033 0.02980 -0.00055 158 4PX -0.00377 0.07982 -0.04697 0.05235 0.00103 159 4PY 0.00031 0.00085 0.00016 0.00013 -0.00841 160 4PZ 0.00001 -0.00074 0.00198 -0.00041 -0.00011 161 5PX 0.00225 0.02228 -0.01279 0.03378 0.00059 162 5PY -0.00007 0.00014 0.00064 0.00035 -0.00246 163 5PZ 0.00014 -0.00146 -0.00102 0.00035 0.00004 164 9 C 1S -0.00045 0.00398 -0.00399 0.00198 -0.00014 165 2S 0.00077 -0.01138 0.00749 -0.00451 0.00034 166 3S -0.00090 -0.01591 0.00653 -0.00296 0.00032 167 4PX -0.00180 -0.01727 -0.00098 -0.00365 -0.00026 168 4PY 0.00031 -0.00085 0.00288 -0.00008 -0.00352 169 4PZ 0.00035 0.00931 -0.02692 0.00804 0.00010 170 5PX 0.00072 0.00891 -0.00412 -0.00477 -0.00091 171 5PY 0.00000 -0.00155 0.00129 -0.00073 -0.00096 172 5PZ 0.00040 -0.00359 -0.00077 -0.00229 -0.00128 173 10 C 1S -0.00044 -0.00295 0.00537 -0.00139 -0.00006 174 2S -0.00017 0.00611 -0.00741 0.00435 0.00038 175 3S 0.00226 0.02075 -0.00971 0.00433 -0.00012 176 4PX 0.00069 0.01797 0.00649 0.00759 0.00038 177 4PY 0.00012 -0.00213 0.00249 -0.00179 0.00143 178 4PZ -0.00045 -0.00191 -0.01366 0.00023 -0.00001 179 5PX 0.00046 0.00783 -0.00356 0.00628 -0.00040 180 5PY -0.00015 -0.00218 0.00201 -0.00004 0.00074 181 5PZ -0.00140 0.00170 -0.00476 0.00084 0.00145 182 11 C 1S 0.00004 0.00010 -0.00203 -0.00045 0.00001 183 2S -0.00032 -0.00044 0.00161 0.00163 -0.00002 184 3S -0.00260 -0.00221 -0.00359 0.00621 0.00080 185 4PX 0.00005 0.00042 -0.00109 0.00155 -0.00003 186 4PY 0.00016 0.00012 -0.00030 -0.00017 0.00274 187 4PZ 0.00024 0.00024 -0.00007 -0.00031 -0.00040 188 5PX 0.00013 -0.00214 0.00035 -0.00607 -0.00006 189 5PY 0.00003 0.00106 -0.00082 0.00004 0.00089 190 5PZ -0.00047 -0.00104 -0.00143 0.00016 -0.00050 191 12 C 1S -0.00036 -0.00292 0.00537 -0.00145 0.00002 192 2S -0.00042 0.00611 -0.00739 0.00469 0.00008 193 3S 0.00174 0.02202 -0.01170 0.00467 -0.00060 194 4PX 0.00110 0.01835 -0.00098 0.00760 0.00013 195 4PY 0.00015 0.00018 -0.00187 0.00018 0.00154 196 4PZ 0.00038 0.00179 0.00694 0.00001 -0.00015 197 5PX 0.00151 0.00967 -0.00211 0.00509 0.00024 198 5PY 0.00009 -0.00031 -0.00073 0.00012 0.00085 199 5PZ 0.00198 0.00048 0.00329 -0.00395 0.00008 200 13 C 1S -0.00045 0.00434 -0.00420 0.00205 0.00001 201 2S 0.00107 -0.01164 0.00550 -0.00488 0.00003 202 3S -0.00142 -0.02098 0.00157 -0.00176 -0.00004 203 4PX -0.00203 -0.01746 0.00366 -0.00326 0.00012 204 4PY 0.00020 -0.00088 0.00002 -0.00121 -0.00336 205 4PZ -0.00042 -0.00910 0.02062 -0.00810 0.00030 206 5PX 0.00126 0.01215 -0.00485 -0.00440 -0.00034 207 5PY -0.00001 -0.00019 -0.00045 0.00001 -0.00071 208 5PZ -0.00041 0.00044 -0.00029 0.00549 0.00003 209 14 H 1S -0.00014 0.00238 0.00211 0.00086 0.00003 210 2S 0.00078 0.00503 0.00238 -0.00289 -0.00007 211 15 H 1S 0.00050 -0.00758 -0.00507 -0.00395 -0.00027 212 2S 0.00019 -0.00650 -0.00167 -0.00383 0.00094 213 16 H 1S -0.00022 -0.00394 -0.00880 -0.00187 -0.00004 214 2S 0.00070 -0.00653 -0.00366 -0.00369 -0.00105 215 17 H 1S -0.00041 -0.00364 -0.00406 -0.00175 -0.00002 216 2S 0.00139 -0.00404 0.00078 -0.00534 0.00013 217 18 H 1S 0.00054 -0.00813 -0.00203 -0.00434 -0.00006 218 2S 0.00019 -0.00902 0.00187 -0.00329 -0.00022 6 7 8 9 10 6 4PZ 0.99833 7 5PX 0.00073 0.01686 8 5PY -0.00008 -0.00015 0.01578 9 5PZ 0.00428 -0.00053 0.00017 0.00307 10 6PX 0.00011 0.00111 -0.00014 -0.00039 0.01213 11 6PY 0.00028 -0.00066 0.00536 -0.00025 0.00223 12 6PZ -0.00169 0.00110 0.00020 0.00060 0.00035 13 7D 0 -0.00016 0.00451 -0.00396 -0.00058 0.04742 14 7D+1 0.00066 0.00492 -0.00028 -0.00263 0.00220 15 7D-1 -0.00010 -0.00066 0.00217 0.00194 -0.00076 16 7D+2 0.00038 0.00954 -0.00191 0.00031 0.01005 17 7D-2 0.00000 0.00210 -0.03357 -0.00035 0.00086 18 8D 0 -0.00020 -0.00012 -0.00107 -0.00014 0.01279 19 8D+1 0.00033 0.00129 -0.00010 -0.00083 0.00077 20 8D-1 -0.00008 -0.00019 0.00060 0.00049 -0.00014 21 8D+2 0.00017 0.00421 -0.00055 0.00006 0.00280 22 8D-2 0.00000 0.00061 -0.00889 -0.00010 0.00027 23 2 Ag 1S -0.00001 0.00303 0.00006 0.00001 -0.00003 24 2S 0.00065 0.02042 -0.00015 -0.00056 0.00117 25 3S -0.00091 -0.00966 0.00059 0.00089 -0.01436 26 4PX 0.00017 0.00032 -0.00004 0.00036 -0.00313 27 4PY 0.00001 0.00015 -0.00598 -0.00006 -0.00068 28 4PZ -0.00028 -0.00034 -0.00001 -0.00026 0.00021 29 5PX -0.00044 -0.01067 -0.00061 0.00047 0.00416 30 5PY -0.00001 0.00026 0.00868 0.00002 0.00058 31 5PZ -0.00039 0.00050 0.00005 0.00055 -0.00031 32 6PX -0.00064 -0.00347 0.00023 0.00112 0.01042 33 6PY 0.00006 0.00004 -0.00213 0.00002 -0.00202 34 6PZ -0.00017 -0.00166 -0.00004 0.00002 -0.00111 35 7D 0 -0.00176 -0.01436 0.00037 0.00315 -0.00826 36 7D+1 0.01061 -0.00309 -0.00003 -0.02357 0.00013 37 7D-1 -0.00016 -0.00009 -0.00274 0.00061 0.00116 38 7D+2 0.00219 0.03537 0.00069 -0.00443 -0.00071 39 7D-2 -0.00002 -0.00175 -0.01651 0.00012 0.00252 40 8D 0 -0.00038 -0.00481 0.00007 0.00090 -0.00184 41 8D+1 0.00235 -0.00093 -0.00002 -0.00663 0.00004 42 8D-1 -0.00002 0.00000 -0.00090 0.00016 0.00033 43 8D+2 0.00044 0.01042 0.00028 -0.00124 -0.00025 44 8D-2 0.00000 -0.00050 -0.00436 0.00004 0.00073 45 3 Ag 1S 0.00001 0.00215 -0.00646 0.00000 -0.00028 46 2S 0.00087 0.01988 -0.02427 -0.00069 -0.00388 47 3S -0.00034 -0.00187 0.00130 0.00091 -0.00524 48 4PX -0.00002 -0.00055 0.00513 0.00013 -0.00228 49 4PY -0.00006 -0.00195 -0.00354 0.00000 0.00093 50 4PZ -0.00034 -0.00004 0.00002 0.00004 -0.00001 51 5PX -0.00006 -0.00041 -0.00614 0.00009 0.00278 52 5PY -0.00005 0.00154 0.00397 0.00014 -0.00177 53 5PZ 0.00001 -0.00014 -0.00005 -0.00014 -0.00027 54 6PX -0.00023 0.00120 -0.00228 0.00032 -0.00564 55 6PY -0.00008 -0.00304 0.00360 0.00019 0.00165 56 6PZ 0.00049 -0.00064 0.00037 -0.00054 -0.00051 57 7D 0 -0.00095 -0.01199 0.02552 0.00207 -0.00357 58 7D+1 0.00474 -0.00068 0.00387 -0.01305 0.00424 59 7D-1 -0.00919 0.00245 -0.00196 0.02232 -0.00067 60 7D+2 -0.00059 -0.02385 0.01840 0.00174 0.00975 61 7D-2 -0.00064 -0.02050 0.04645 0.00240 -0.01055 62 8D 0 -0.00019 -0.00342 0.00736 0.00055 -0.00078 63 8D+1 0.00103 -0.00023 0.00109 -0.00360 0.00114 64 8D-1 -0.00218 0.00068 -0.00049 0.00627 -0.00021 65 8D+2 -0.00013 -0.00648 0.00525 0.00049 0.00272 66 8D-2 -0.00013 -0.00578 0.01274 0.00067 -0.00289 67 4 Ag 1S 0.00000 0.00262 -0.00159 -0.00033 0.00109 68 2S 0.00007 -0.00441 -0.02283 -0.00026 0.00595 69 3S 0.00040 0.00024 -0.00541 -0.00071 0.00389 70 4PX 0.00013 0.00073 -0.00127 -0.00002 -0.00160 71 4PY 0.00001 0.00155 -0.00041 -0.00006 -0.00107 72 4PZ -0.00009 -0.00034 -0.00060 0.00032 0.00015 73 5PX -0.00037 -0.00365 0.00327 0.00043 0.00003 74 5PY -0.00002 -0.00208 0.00224 0.00001 0.00131 75 5PZ 0.00025 0.00031 0.00057 -0.00056 -0.00035 76 6PX -0.00018 -0.00083 0.00014 0.00011 -0.00271 77 6PY 0.00003 0.00131 0.00006 -0.00003 -0.00167 78 6PZ 0.00003 0.00074 -0.00057 0.00012 -0.00004 79 7D 0 0.00047 -0.00400 -0.00158 0.00062 0.00593 80 7D+1 0.00063 0.00728 -0.00341 0.00089 0.00301 81 7D-1 -0.00036 -0.00587 0.00189 -0.00140 0.00106 82 7D+2 -0.00005 -0.00574 0.00088 -0.00006 0.00343 83 7D-2 0.00010 -0.00122 0.00117 0.00130 0.00049 84 8D 0 0.00007 -0.00096 -0.00018 0.00024 0.00156 85 8D+1 0.00005 0.00189 -0.00096 0.00039 0.00088 86 8D-1 -0.00008 -0.00153 0.00066 -0.00040 0.00028 87 8D+2 -0.00002 -0.00174 0.00061 -0.00001 0.00105 88 8D-2 0.00005 -0.00001 -0.00004 0.00032 0.00008 89 5 Ag 1S -0.00003 0.00389 -0.00017 -0.00029 0.00245 90 2S -0.00069 -0.01512 -0.00123 0.00071 0.01084 91 3S 0.00024 -0.00002 -0.00017 -0.00051 -0.00005 92 4PX 0.00005 0.00205 0.00012 -0.00003 0.00033 93 4PY 0.00001 0.00013 -0.00301 -0.00002 -0.00044 94 4PZ -0.00017 0.00007 0.00002 0.00053 -0.00031 95 5PX -0.00022 -0.00368 -0.00008 0.00018 -0.00098 96 5PY -0.00003 -0.00027 0.00537 0.00003 0.00035 97 5PZ 0.00051 0.00002 -0.00007 -0.00082 0.00023 98 6PX -0.00017 -0.00168 0.00001 0.00017 0.00127 99 6PY -0.00022 0.00075 0.00187 0.00013 -0.00076 100 6PZ -0.00009 -0.00001 0.00010 0.00016 0.00072 101 7D 0 -0.00011 -0.00204 -0.00015 0.00034 0.00741 102 7D+1 0.00126 -0.00125 -0.00010 -0.00165 0.00204 103 7D-1 -0.00002 -0.00014 -0.00362 0.00003 0.00244 104 7D+2 -0.00012 0.00287 0.00019 -0.00051 -0.00661 105 7D-2 -0.00002 0.00085 0.00294 0.00002 -0.00051 106 8D 0 -0.00001 -0.00011 0.00001 0.00006 0.00190 107 8D+1 0.00009 -0.00020 -0.00002 -0.00028 0.00052 108 8D-1 0.00000 -0.00007 -0.00127 0.00000 0.00071 109 8D+2 -0.00001 0.00038 0.00011 -0.00015 -0.00166 110 8D-2 0.00000 0.00031 0.00121 0.00000 -0.00013 111 6 Ag 1S 0.00000 0.00250 0.00178 -0.00033 0.00092 112 2S -0.00011 -0.00593 0.02252 0.00013 0.01029 113 3S 0.00033 -0.00063 0.00447 -0.00063 0.00607 114 4PX 0.00011 0.00097 0.00151 0.00003 -0.00115 115 4PY 0.00000 -0.00165 -0.00103 0.00003 0.00146 116 4PZ -0.00011 -0.00030 0.00046 0.00036 0.00022 117 5PX -0.00030 -0.00321 -0.00343 0.00036 -0.00103 118 5PY 0.00000 0.00246 0.00320 -0.00001 -0.00167 119 5PZ 0.00028 0.00040 -0.00030 -0.00063 -0.00043 120 6PX 0.00015 -0.00189 -0.00028 -0.00008 -0.00142 121 6PY -0.00024 -0.00071 0.00050 0.00018 0.00111 122 6PZ -0.00006 0.00079 0.00053 0.00018 -0.00021 123 7D 0 0.00040 -0.00425 0.00171 0.00064 0.00236 124 7D+1 0.00067 0.00595 0.00193 0.00113 0.00550 125 7D-1 0.00035 0.00495 0.00212 0.00154 -0.00420 126 7D+2 0.00003 -0.00500 -0.00163 -0.00018 0.00155 127 7D-2 -0.00014 0.00326 0.00181 -0.00106 -0.00084 128 8D 0 0.00007 -0.00094 0.00011 0.00023 0.00040 129 8D+1 0.00005 0.00148 0.00053 0.00047 0.00162 130 8D-1 0.00009 0.00128 0.00077 0.00043 -0.00114 131 8D+2 -0.00002 -0.00164 -0.00093 -0.00005 0.00052 132 8D-2 -0.00006 0.00049 0.00016 -0.00026 -0.00016 133 7 Ag 1S 0.00001 0.00250 0.00518 0.00012 -0.00154 134 2S 0.00068 0.01810 0.02528 -0.00030 -0.00044 135 3S -0.00044 -0.00137 0.00068 0.00098 -0.00563 136 4PX 0.00003 -0.00069 -0.00487 0.00003 -0.00194 137 4PY 0.00009 0.00173 -0.00287 -0.00004 -0.00087 138 4PZ -0.00024 0.00004 -0.00002 -0.00013 0.00003 139 5PX -0.00010 -0.00065 0.00561 0.00022 0.00301 140 5PY 0.00002 -0.00160 0.00296 -0.00008 0.00145 141 5PZ -0.00009 -0.00014 0.00003 0.00003 -0.00030 142 6PX 0.00019 0.00039 0.00202 -0.00003 -0.00325 143 6PY 0.00025 0.00215 0.00291 -0.00026 -0.00052 144 6PZ 0.00059 -0.00049 -0.00032 -0.00056 -0.00042 145 7D 0 -0.00043 -0.01059 -0.02271 0.00094 -0.00579 146 7D+1 0.00435 -0.00019 -0.00262 -0.01349 0.00161 147 7D-1 0.00741 -0.00148 -0.00057 -0.01896 -0.00271 148 7D+2 -0.00024 -0.01852 -0.01272 0.00051 0.01761 149 7D-2 0.00019 0.02381 0.04425 -0.00143 0.00696 150 8D 0 -0.00007 -0.00296 -0.00657 0.00024 -0.00144 151 8D+1 0.00095 -0.00007 -0.00073 -0.00375 0.00038 152 8D-1 0.00178 -0.00041 -0.00008 -0.00535 -0.00075 153 8D+2 -0.00004 -0.00480 -0.00355 0.00013 0.00482 154 8D-2 0.00002 0.00653 0.01208 -0.00042 0.00188 155 8 N 1S 0.00011 0.00944 0.00053 0.00016 -0.00619 156 2S -0.00022 -0.01810 -0.00134 -0.00037 0.01167 157 3S -0.00067 -0.02522 -0.00129 0.00023 0.00550 158 4PX -0.00041 -0.04367 -0.00154 0.00087 -0.01953 159 4PY -0.00001 -0.00141 0.00711 -0.00005 -0.00124 160 4PZ -0.00321 -0.00030 0.00002 0.00897 -0.00472 161 5PX -0.00022 -0.02410 -0.00073 0.00023 -0.00312 162 5PY 0.00002 -0.00062 0.00337 -0.00009 0.00014 163 5PZ 0.00267 -0.00019 0.00004 -0.00090 0.00028 164 9 C 1S 0.00051 -0.00043 -0.00047 -0.00067 -0.00549 165 2S -0.00104 0.00191 0.00124 0.00091 0.00663 166 3S -0.00352 0.00106 0.00100 0.00236 0.00135 167 4PX -0.00314 -0.00433 -0.00046 0.00793 -0.01034 168 4PY -0.00002 -0.00014 -0.00076 -0.00071 0.00314 169 4PZ 0.00043 -0.01201 0.00112 -0.00157 -0.01432 170 5PX 0.00014 0.00088 -0.00015 0.00121 -0.00328 171 5PY -0.00006 0.00039 -0.00127 0.00008 0.00017 172 5PZ 0.00113 -0.00018 -0.00041 -0.00095 -0.00064 173 10 C 1S -0.00026 -0.00230 -0.00014 0.00129 -0.00237 174 2S 0.00044 0.00103 -0.00045 -0.00219 0.00265 175 3S 0.00152 -0.00217 -0.00108 -0.00243 -0.00130 176 4PX 0.00157 -0.00250 0.00003 -0.00523 0.01286 177 4PY -0.00016 0.00126 -0.00433 0.00029 0.00045 178 4PZ -0.00034 0.00166 0.00073 -0.00023 -0.02099 179 5PX 0.00038 -0.00460 -0.00018 -0.00039 0.00207 180 5PY -0.00016 0.00079 -0.00163 -0.00028 0.00185 181 5PZ 0.00022 -0.00062 0.00066 0.00100 -0.00332 182 11 C 1S 0.00001 -0.00119 -0.00006 0.00006 -0.00805 183 2S -0.00003 -0.00045 -0.00005 -0.00002 0.01068 184 3S 0.00016 -0.00461 0.00020 -0.00009 0.00564 185 4PX -0.00005 -0.00138 -0.00017 0.00010 0.01454 186 4PY -0.00002 -0.00016 -0.00410 0.00025 -0.00115 187 4PZ -0.00042 -0.00081 0.00008 0.00204 -0.00176 188 5PX 0.00009 0.00340 0.00049 0.00027 -0.00064 189 5PY 0.00004 -0.00016 -0.00054 0.00029 -0.00080 190 5PZ -0.00017 -0.00011 0.00045 0.00120 -0.00089 191 12 C 1S 0.00029 -0.00259 -0.00070 -0.00141 -0.00298 192 2S -0.00048 0.00194 0.00096 0.00234 0.00325 193 3S -0.00182 -0.00129 0.00057 0.00224 -0.00131 194 4PX -0.00151 -0.00275 0.00096 0.00568 0.00555 195 4PY 0.00005 -0.00115 -0.00373 0.00014 -0.00270 196 4PZ -0.00039 -0.00001 0.00072 0.00008 0.01895 197 5PX -0.00052 -0.00382 -0.00044 0.00018 0.00179 198 5PY -0.00004 -0.00049 -0.00146 0.00015 -0.00143 199 5PZ -0.00013 0.00087 0.00017 0.00101 0.00181 200 13 C 1S -0.00057 -0.00034 -0.00037 0.00080 -0.00667 201 2S 0.00115 0.00188 0.00060 -0.00090 0.00747 202 3S 0.00384 0.00001 0.00098 -0.00225 0.00257 203 4PX 0.00308 -0.00578 -0.00166 -0.00841 -0.00436 204 4PY 0.00014 -0.00005 -0.00019 -0.00008 -0.00303 205 4PZ 0.00058 0.01433 0.00027 -0.00265 0.01894 206 5PX -0.00017 0.00104 0.00017 -0.00102 -0.00144 207 5PY 0.00016 -0.00011 -0.00088 -0.00001 -0.00147 208 5PZ 0.00143 0.00023 -0.00026 -0.00127 0.00178 209 14 H 1S 0.00004 0.00030 0.00015 -0.00008 -0.00125 210 2S 0.00008 0.00241 0.00030 0.00010 -0.00206 211 15 H 1S -0.00082 -0.00175 0.00084 0.00141 -0.00374 212 2S -0.00092 0.00137 0.00095 0.00045 -0.00086 213 16 H 1S -0.00031 0.00304 0.00025 0.00045 -0.01009 214 2S -0.00072 0.00380 -0.00015 0.00042 -0.00672 215 17 H 1S 0.00032 0.00286 -0.00006 -0.00064 -0.00679 216 2S 0.00053 0.00353 -0.00025 -0.00058 -0.00368 217 18 H 1S 0.00088 -0.00283 -0.00022 -0.00124 -0.00429 218 2S 0.00122 0.00108 -0.00044 -0.00073 -0.00180 11 12 13 14 15 11 6PY 0.02171 12 6PZ 0.00067 0.00277 13 7D 0 -0.00347 0.00038 0.75070 14 7D+1 -0.00410 -0.00009 -0.00014 0.75420 15 7D-1 0.02314 0.00367 -0.00003 0.00027 0.75592 16 7D+2 -0.00807 0.00382 0.00492 0.00132 0.00018 17 7D-2 -0.04656 -0.00206 -0.00032 0.00010 0.00048 18 8D 0 -0.00098 0.00009 0.20637 -0.00026 0.00025 19 8D+1 -0.00097 0.00017 -0.00041 0.20718 -0.00037 20 8D-1 0.00706 0.00104 0.00013 -0.00026 0.20955 21 8D+2 -0.00220 0.00118 -0.00093 0.00030 -0.00006 22 8D-2 -0.01287 -0.00061 -0.00014 -0.00013 0.00020 23 2 Ag 1S -0.00002 -0.00067 0.00030 -0.00026 0.00005 24 2S 0.00303 0.00816 -0.01844 -0.00457 -0.00015 25 3S -0.00159 -0.00186 -0.04014 -0.00027 0.00055 26 4PX 0.00003 0.00125 -0.01268 -0.00305 -0.00003 27 4PY -0.00554 -0.00019 0.00011 0.00008 0.00061 28 4PZ 0.00003 -0.00003 0.00186 -0.01064 0.00015 29 5PX 0.00011 -0.00123 0.02336 0.01003 -0.00017 30 5PY 0.00444 0.00016 -0.00050 -0.00074 0.00244 31 5PZ 0.00004 0.00012 -0.00372 0.02466 -0.00002 32 6PX 0.00000 -0.00167 -0.02637 0.01074 -0.00171 33 6PY -0.00748 0.00017 0.00057 0.00006 0.02446 34 6PZ -0.00030 -0.00156 -0.00179 -0.00104 -0.00194 35 7D 0 0.00080 0.00017 -0.01308 -0.00565 0.00010 36 7D+1 0.00010 0.00375 -0.00552 0.03322 -0.00067 37 7D-1 0.00632 -0.00038 0.00010 -0.00073 -0.00959 38 7D+2 -0.00424 0.00112 0.00452 0.00561 -0.00025 39 7D-2 0.02418 0.00030 -0.00015 -0.00015 -0.00326 40 8D 0 0.00022 -0.00015 -0.00053 -0.00051 0.00003 41 8D+1 0.00010 0.00094 -0.00044 0.00314 -0.00022 42 8D-1 0.00190 -0.00009 -0.00002 -0.00005 -0.00231 43 8D+2 -0.00128 0.00037 -0.00110 0.00065 0.00000 44 8D-2 0.00691 0.00009 0.00015 0.00003 -0.00055 45 3 Ag 1S 0.00181 -0.00054 0.00066 0.00002 -0.00005 46 2S -0.00243 0.00463 -0.01624 0.00102 0.00179 47 3S 0.00594 0.00073 -0.05784 0.00535 0.01363 48 4PX -0.00247 -0.00013 -0.00363 0.00003 0.00099 49 4PY -0.00267 -0.00061 0.00922 0.00076 -0.00127 50 4PZ 0.00008 0.00048 0.00083 -0.00446 0.00893 51 5PX -0.00222 0.00000 0.01411 0.00202 -0.00246 52 5PY 0.00524 0.00094 -0.02182 -0.00071 0.00417 53 5PZ 0.00050 -0.00045 -0.00208 0.00818 -0.02244 54 6PX -0.01352 -0.00065 -0.00288 0.00311 -0.01722 55 6PY 0.00706 0.00011 -0.01317 0.00048 0.01150 56 6PZ -0.00104 -0.00107 -0.00067 -0.00134 -0.00589 57 7D 0 0.01523 0.00250 -0.01295 -0.00148 0.00268 58 7D+1 0.02917 -0.00341 -0.00110 -0.00029 -0.01595 59 7D-1 -0.02024 0.00983 0.00236 -0.01670 0.02311 60 7D+2 -0.00624 0.00213 -0.00759 -0.00204 0.00107 61 7D-2 0.00948 0.00148 -0.00395 0.00021 0.00219 62 8D 0 0.00427 0.00072 -0.00072 -0.00036 0.00021 63 8D+1 0.00860 -0.00098 0.00000 0.00017 -0.00125 64 8D-1 -0.00588 0.00270 0.00026 -0.00285 0.00196 65 8D+2 -0.00202 0.00060 -0.00170 -0.00028 -0.00017 66 8D-2 0.00269 0.00037 0.00077 0.00028 0.00028 67 4 Ag 1S -0.00005 -0.00081 -0.00013 -0.00020 0.00006 68 2S -0.00926 0.00246 0.00364 0.00080 -0.00081 69 3S -0.00545 0.00188 0.01528 -0.01035 0.00909 70 4PX -0.00123 0.00043 -0.00096 0.00032 -0.00037 71 4PY -0.00038 -0.00039 -0.00048 -0.00033 -0.00034 72 4PZ -0.00014 0.00025 0.00033 -0.00061 0.00039 73 5PX 0.00085 -0.00085 0.00177 0.00209 -0.00122 74 5PY -0.00068 0.00059 0.00027 -0.00216 0.00229 75 5PZ 0.00050 -0.00019 -0.00019 -0.00081 0.00004 76 6PX -0.00981 -0.00038 0.00107 0.00196 -0.02125 77 6PY -0.00520 0.00017 0.00458 -0.00107 -0.00909 78 6PZ 0.00152 0.00080 0.00022 0.00222 0.00440 79 7D 0 0.01967 0.00262 -0.00079 0.00127 -0.00044 80 7D+1 -0.03811 0.00589 0.00056 0.00195 -0.00208 81 7D-1 -0.02241 -0.00263 0.00073 -0.00220 -0.00023 82 7D+2 0.01420 -0.00272 0.00271 0.00056 0.00097 83 7D-2 -0.00455 -0.00141 -0.00317 0.00030 0.00067 84 8D 0 0.00577 0.00074 0.00007 0.00083 -0.00044 85 8D+1 -0.01107 0.00163 0.00016 0.00108 -0.00101 86 8D-1 -0.00642 -0.00070 0.00023 -0.00115 0.00019 87 8D+2 0.00415 -0.00074 0.00072 -0.00007 0.00028 88 8D-2 -0.00134 -0.00040 -0.00103 0.00046 -0.00030 89 5 Ag 1S -0.00035 -0.00094 -0.00001 -0.00036 0.00006 90 2S -0.00060 0.00183 0.01071 -0.00105 0.00036 91 3S -0.00228 0.00011 0.01060 -0.00297 -0.00103 92 4PX -0.00023 0.00080 0.00130 0.00025 -0.00001 93 4PY -0.00301 -0.00015 -0.00007 0.00002 0.00015 94 4PZ 0.00007 -0.00008 -0.00003 -0.00126 0.00000 95 5PX 0.00024 -0.00101 -0.00304 0.00105 0.00001 96 5PY 0.00101 0.00013 -0.00009 -0.00018 0.00005 97 5PZ -0.00031 0.00021 -0.00021 0.00216 -0.00004 98 6PX -0.00015 -0.00002 -0.00186 -0.00027 -0.00059 99 6PY -0.01267 -0.00032 -0.00014 0.00148 -0.02716 100 6PZ 0.00005 -0.00025 -0.00239 -0.00166 0.00071 101 7D 0 -0.00084 -0.00029 0.00050 -0.00046 -0.00003 102 7D+1 0.00161 0.00362 -0.00041 0.00487 -0.00009 103 7D-1 0.03835 0.00057 -0.00004 -0.00008 -0.00022 104 7D+2 -0.00122 -0.00154 0.00107 0.00033 0.00001 105 7D-2 0.01195 0.00001 0.00004 -0.00004 -0.00025 106 8D 0 -0.00020 -0.00001 -0.00078 0.00010 0.00000 107 8D+1 0.00052 0.00102 -0.00026 0.00052 -0.00003 108 8D-1 0.01121 0.00016 -0.00002 0.00000 -0.00002 109 8D+2 -0.00037 -0.00045 0.00168 0.00006 0.00005 110 8D-2 0.00364 0.00002 -0.00002 0.00000 0.00010 111 6 Ag 1S -0.00101 -0.00089 -0.00013 -0.00020 -0.00003 112 2S 0.01162 0.00369 0.00434 0.00057 0.00071 113 3S 0.00830 0.00194 0.01566 -0.01034 -0.00706 114 4PX 0.00241 0.00062 -0.00104 0.00032 0.00016 115 4PY -0.00013 0.00038 0.00058 0.00030 -0.00028 116 4PZ 0.00018 0.00030 0.00033 -0.00073 -0.00038 117 5PX -0.00179 -0.00101 0.00203 0.00221 0.00109 118 5PY -0.00107 -0.00059 -0.00038 0.00173 0.00166 119 5PZ -0.00048 -0.00024 -0.00021 -0.00106 -0.00009 120 6PX 0.00987 0.00017 0.00150 -0.00038 0.02191 121 6PY -0.00611 -0.00041 -0.00487 0.00286 -0.01158 122 6PZ -0.00169 0.00080 0.00051 0.00286 -0.00452 123 7D 0 -0.01738 0.00232 -0.00074 0.00118 0.00018 124 7D+1 0.02970 0.00664 0.00045 0.00225 0.00203 125 7D-1 -0.02399 0.00189 -0.00083 0.00227 -0.00057 126 7D+2 -0.01452 -0.00283 0.00310 0.00053 -0.00065 127 7D-2 0.00465 0.00091 0.00297 -0.00033 0.00078 128 8D 0 -0.00520 0.00064 0.00001 0.00071 0.00026 129 8D+1 0.00868 0.00187 0.00015 0.00126 0.00096 130 8D-1 -0.00689 0.00050 -0.00023 0.00117 0.00012 131 8D+2 -0.00425 -0.00080 0.00089 -0.00012 -0.00018 132 8D-2 0.00121 0.00026 0.00089 -0.00040 -0.00023 133 7 Ag 1S -0.00081 -0.00051 0.00069 -0.00002 0.00009 134 2S 0.00841 0.00514 -0.01368 0.00138 -0.00096 135 3S -0.00268 0.00025 -0.04915 0.00911 -0.01010 136 4PX 0.00259 -0.00006 -0.00360 0.00010 -0.00053 137 4PY -0.00163 0.00049 -0.00770 -0.00035 -0.00061 138 4PZ 0.00008 0.00044 0.00034 -0.00406 -0.00711 139 5PX 0.00162 0.00022 0.01350 0.00189 0.00124 140 5PY 0.00303 -0.00059 0.01800 -0.00064 0.00247 141 5PZ -0.00049 -0.00030 -0.00092 0.00839 0.01897 142 6PX 0.01178 0.00008 -0.00230 -0.00134 0.01838 143 6PY 0.00607 0.00026 0.01271 -0.00235 0.01088 144 6PZ 0.00070 -0.00098 -0.00043 -0.00230 0.00490 145 7D 0 -0.01432 0.00270 -0.01132 -0.00077 -0.00133 146 7D+1 -0.02849 -0.00601 -0.00053 0.00149 0.01475 147 7D-1 -0.01878 -0.01134 -0.00102 0.01560 0.01864 148 7D+2 0.00428 0.00167 -0.00678 -0.00123 -0.00050 149 7D-2 0.00340 -0.00224 0.00467 -0.00018 0.00111 150 8D 0 -0.00403 0.00079 -0.00071 -0.00028 -0.00007 151 8D+1 -0.00839 -0.00174 0.00004 0.00013 0.00094 152 8D-1 -0.00545 -0.00315 -0.00012 0.00236 0.00115 153 8D+2 0.00148 0.00051 -0.00183 -0.00026 0.00010 154 8D-2 0.00091 -0.00062 -0.00025 -0.00030 0.00007 155 8 N 1S -0.00271 0.00049 -0.00173 0.00010 -0.00008 156 2S 0.00471 -0.00108 0.00651 -0.00031 0.00030 157 3S 0.00388 -0.00194 0.00909 -0.00030 -0.00027 158 4PX 0.00326 0.00030 0.00315 -0.00073 -0.00001 159 4PY 0.02025 -0.00236 -0.00058 0.00085 -0.00025 160 4PZ -0.00361 -0.01534 -0.00008 0.00994 0.00028 161 5PX 0.00223 -0.00091 0.01869 -0.00071 0.00146 162 5PY 0.00836 -0.00085 0.00027 -0.00091 -0.00031 163 5PZ 0.00112 0.00126 -0.00054 -0.01568 0.00316 164 9 C 1S -0.00027 -0.00028 0.00147 -0.00537 -0.00013 165 2S 0.00175 -0.00112 -0.00372 0.01320 -0.00070 166 3S -0.00072 -0.00441 -0.00552 0.04815 0.00580 167 4PX -0.00485 0.00298 -0.00095 0.01711 -0.00049 168 4PY 0.02046 -0.00007 -0.00010 0.00023 -0.00120 169 4PZ 0.00209 0.01693 -0.00528 -0.00959 -0.00062 170 5PX -0.00047 -0.00155 -0.00127 -0.02185 -0.00913 171 5PY 0.00539 -0.00059 -0.00038 0.00372 0.00822 172 5PZ 0.00222 0.00197 -0.00259 0.00188 0.00131 173 10 C 1S -0.00172 -0.00034 -0.00108 0.00222 0.00035 174 2S 0.00122 0.00038 0.00228 -0.00397 -0.00040 175 3S 0.00077 -0.00221 0.00810 -0.02560 -0.00629 176 4PX 0.01166 -0.00479 0.00438 -0.01027 -0.00105 177 4PY 0.01174 -0.00002 -0.00045 0.00280 -0.00515 178 4PZ -0.00272 0.00029 0.00171 0.00035 0.00032 179 5PX 0.00207 0.00111 0.00001 -0.02053 -0.00997 180 5PY 0.00402 0.00038 -0.00005 0.00485 -0.00580 181 5PZ -0.00301 -0.00043 -0.00053 -0.00923 -0.00300 182 11 C 1S -0.00117 -0.00016 0.00037 -0.00001 0.00002 183 2S 0.00167 0.00029 -0.00070 0.00001 0.00029 184 3S 0.00150 0.00044 -0.00740 -0.00026 -0.00348 185 4PX 0.00564 0.00042 -0.00101 -0.00001 -0.00005 186 4PY 0.00201 -0.00071 -0.00021 0.00068 0.00009 187 4PZ -0.00859 0.00471 -0.00002 0.00222 0.00035 188 5PX 0.00027 -0.00003 0.00349 -0.00070 0.00387 189 5PY 0.00035 -0.00009 0.00054 -0.00291 -0.00136 190 5PZ -0.00087 0.00277 0.00090 -0.01108 -0.00554 191 12 C 1S -0.00271 -0.00011 -0.00098 -0.00232 -0.00007 192 2S 0.00390 -0.00009 0.00228 0.00404 0.00029 193 3S 0.00311 0.00319 0.00737 0.02886 0.00003 194 4PX -0.00088 0.00464 0.00427 0.00979 0.00067 195 4PY -0.00431 -0.00274 -0.00018 -0.00133 0.00564 196 4PZ 0.00894 0.00144 -0.00166 0.00113 -0.00060 197 5PX 0.00061 -0.00088 -0.00220 0.02139 0.00303 198 5PY -0.00318 -0.00096 -0.00031 -0.00150 0.00757 199 5PZ -0.00162 -0.00082 0.00090 -0.00762 -0.00426 200 13 C 1S -0.00107 -0.00058 0.00131 0.00530 0.00027 201 2S 0.00064 0.00252 -0.00347 -0.01313 -0.00014 202 3S 0.00115 0.00424 -0.00388 -0.05055 -0.00199 203 4PX -0.00058 -0.00254 -0.00102 -0.01715 -0.00075 204 4PY 0.00090 -0.00202 0.00021 -0.00113 0.00153 205 4PZ 0.00386 0.01517 0.00488 -0.00884 0.00040 206 5PX 0.00160 0.00259 -0.00268 0.02380 0.00464 207 5PY -0.00225 -0.00074 0.00089 0.00078 -0.00842 208 5PZ 0.00275 0.00226 0.00153 0.00371 0.00403 209 14 H 1S -0.00145 -0.00011 0.00078 -0.00015 -0.00002 210 2S -0.00081 -0.00016 0.00582 -0.00079 0.00242 211 15 H 1S 0.00173 0.00827 -0.00436 0.00407 -0.00003 212 2S -0.00072 0.00767 -0.00012 -0.00194 0.00217 213 16 H 1S -0.00341 0.00064 -0.00009 0.00164 0.00041 214 2S -0.00096 0.00064 -0.00109 0.00553 -0.00053 215 17 H 1S -0.00209 -0.00080 0.00001 -0.00165 0.00008 216 2S -0.00333 -0.00097 -0.00141 -0.00422 -0.00102 217 18 H 1S -0.00144 -0.00672 -0.00437 -0.00408 -0.00048 218 2S -0.00052 -0.00619 -0.00116 0.00187 0.00154 16 17 18 19 20 16 7D+2 0.73700 17 7D-2 -0.00012 0.74919 18 8D 0 -0.00206 0.00002 0.05695 19 8D+1 0.00040 0.00020 -0.00016 0.05738 20 8D-1 0.00001 0.00008 0.00010 -0.00019 0.05819 21 8D+2 0.20778 -0.00007 -0.00143 0.00009 -0.00002 22 8D-2 0.00033 0.20739 -0.00001 0.00002 0.00004 23 2 Ag 1S 0.00026 0.00019 -0.00168 -0.00037 0.00001 24 2S 0.05655 0.00046 -0.00555 -0.00101 -0.00006 25 3S 0.06035 -0.00127 -0.01006 -0.00009 0.00011 26 4PX 0.02826 -0.00055 -0.00296 -0.00056 -0.00001 27 4PY -0.00063 -0.00709 0.00009 0.00001 0.00017 28 4PZ -0.00230 0.00003 0.00040 -0.00215 0.00005 29 5PX -0.06490 -0.00172 0.00823 0.00300 -0.00006 30 5PY 0.00042 -0.00271 -0.00023 -0.00021 0.00071 31 5PZ 0.00449 -0.00026 -0.00111 0.00685 -0.00001 32 6PX -0.01060 -0.00127 -0.00749 0.00336 -0.00048 33 6PY 0.00279 -0.00693 0.00025 -0.00012 0.00697 34 6PZ -0.00155 0.00094 -0.00038 -0.00017 -0.00054 35 7D 0 0.00694 -0.00042 -0.00114 -0.00056 0.00001 36 7D+1 0.00457 -0.00018 -0.00030 0.00329 -0.00011 37 7D-1 -0.00009 -0.00178 0.00001 0.00000 -0.00246 38 7D+2 -0.02109 0.00228 -0.00233 0.00060 -0.00001 39 7D-2 0.00287 0.03989 -0.00005 0.00006 -0.00067 40 8D 0 -0.00260 -0.00030 0.00054 0.00011 0.00001 41 8D+1 0.00016 -0.00003 0.00021 -0.00069 -0.00004 42 8D-1 0.00004 -0.00017 -0.00001 0.00004 -0.00056 43 8D+2 -0.00152 0.00057 -0.00129 -0.00004 0.00002 44 8D-2 0.00103 0.00997 0.00004 0.00003 -0.00008 45 3 Ag 1S -0.00038 0.00198 -0.00085 -0.00003 0.00014 46 2S -0.01893 -0.01078 -0.00584 0.00017 0.00036 47 3S -0.04990 -0.04100 -0.01535 0.00163 0.00381 48 4PX -0.01750 -0.00541 -0.00062 -0.00003 0.00018 49 4PY 0.00578 0.01800 0.00185 0.00015 -0.00024 50 4PZ 0.00067 0.00066 0.00020 -0.00104 0.00198 51 5PX 0.02658 0.00960 0.00394 0.00066 -0.00070 52 5PY -0.02193 -0.03972 -0.00604 -0.00020 0.00116 53 5PZ -0.00101 -0.00157 -0.00056 0.00234 -0.00619 54 6PX -0.01441 0.01196 -0.00057 0.00067 -0.00530 55 6PY -0.00354 -0.00288 -0.00340 0.00027 0.00346 56 6PZ -0.00281 0.00031 -0.00016 -0.00054 -0.00169 57 7D 0 -0.00505 -0.00907 -0.00039 -0.00007 0.00031 58 7D+1 -0.00232 -0.00095 0.00015 -0.00025 -0.00080 59 7D-1 0.00149 0.00239 0.00023 -0.00240 0.00157 60 7D+2 0.01489 -0.03013 -0.00117 -0.00007 0.00001 61 7D-2 -0.03665 -0.00841 0.00114 0.00030 0.00015 62 8D 0 0.00044 -0.00080 0.00069 -0.00001 -0.00006 63 8D+1 -0.00042 -0.00027 0.00013 -0.00001 0.00067 64 8D-1 0.00043 0.00032 -0.00005 -0.00015 -0.00083 65 8D+2 0.00474 -0.00381 -0.00024 0.00005 -0.00013 66 8D-2 -0.00972 -0.00192 0.00080 0.00014 -0.00005 67 4 Ag 1S -0.00041 0.00114 -0.00035 -0.00015 0.00007 68 2S -0.00080 0.01880 0.00229 0.00053 -0.00036 69 3S 0.01320 0.00888 0.00411 -0.00296 0.00251 70 4PX 0.00513 -0.00019 -0.00022 0.00013 -0.00009 71 4PY 0.00234 0.00178 -0.00043 -0.00010 -0.00004 72 4PZ -0.00012 -0.00009 0.00011 -0.00008 0.00002 73 5PX -0.00950 -0.00110 0.00085 0.00061 -0.00037 74 5PY -0.00062 -0.00297 0.00037 -0.00058 0.00058 75 5PZ -0.00065 0.00084 -0.00004 -0.00028 0.00012 76 6PX -0.00790 0.00262 0.00053 0.00046 -0.00638 77 6PY -0.00655 0.00114 0.00119 -0.00044 -0.00278 78 6PZ 0.00046 -0.00105 0.00011 0.00065 0.00128 79 7D 0 0.00156 -0.00242 -0.00004 0.00055 -0.00022 80 7D+1 -0.00272 0.00135 -0.00038 0.00094 -0.00100 81 7D-1 -0.00132 -0.00110 0.00006 -0.00092 0.00025 82 7D+2 -0.00374 0.00082 0.00043 -0.00009 0.00040 83 7D-2 0.00759 -0.00553 -0.00050 0.00050 -0.00011 84 8D 0 -0.00001 -0.00048 0.00006 0.00029 -0.00016 85 8D+1 -0.00058 -0.00007 -0.00011 0.00043 -0.00043 86 8D-1 -0.00062 -0.00025 0.00002 -0.00041 0.00014 87 8D+2 -0.00187 0.00028 0.00013 -0.00008 0.00012 88 8D-2 0.00201 -0.00188 -0.00021 0.00024 -0.00016 89 5 Ag 1S -0.00099 0.00008 0.00037 -0.00009 0.00003 90 2S -0.03450 0.00020 0.00590 0.00033 0.00005 91 3S 0.00959 0.00160 0.00321 -0.00072 -0.00032 92 4PX -0.00161 0.00013 -0.00024 0.00003 -0.00001 93 4PY 0.00036 0.00205 -0.00002 0.00000 -0.00004 94 4PZ 0.00042 -0.00002 -0.00006 -0.00005 0.00000 95 5PX -0.00199 -0.00093 -0.00056 0.00026 0.00000 96 5PY -0.00103 -0.00380 -0.00003 -0.00005 0.00005 97 5PZ -0.00059 0.00008 0.00001 0.00041 -0.00001 98 6PX 0.00168 0.00007 -0.00026 -0.00001 -0.00018 99 6PY 0.00130 0.00577 -0.00010 0.00037 -0.00816 100 6PZ 0.00220 0.00020 -0.00080 -0.00047 0.00021 101 7D 0 0.00090 0.00004 -0.00153 -0.00014 0.00000 102 7D+1 0.00029 0.00007 -0.00024 0.00006 -0.00003 103 7D-1 0.00021 0.00103 0.00000 0.00001 -0.00001 104 7D+2 -0.00340 -0.00023 0.00321 0.00046 0.00000 105 7D-2 -0.00017 0.00153 -0.00005 -0.00002 0.00004 106 8D 0 0.00224 -0.00011 -0.00073 0.00001 0.00000 107 8D+1 0.00077 0.00000 -0.00013 -0.00016 -0.00001 108 8D-1 -0.00001 0.00043 0.00000 0.00001 0.00001 109 8D+2 -0.00264 0.00001 0.00131 0.00012 0.00001 110 8D-2 0.00021 -0.00063 -0.00003 0.00000 0.00006 111 6 Ag 1S -0.00052 -0.00105 -0.00035 -0.00014 -0.00005 112 2S -0.00514 -0.01905 0.00244 0.00049 0.00030 113 3S 0.01410 -0.00809 0.00415 -0.00291 -0.00189 114 4PX 0.00526 0.00033 -0.00026 0.00013 0.00005 115 4PY -0.00261 0.00223 0.00042 0.00009 -0.00004 116 4PZ -0.00027 0.00013 0.00009 -0.00010 -0.00001 117 5PX -0.00961 -0.00029 0.00092 0.00062 0.00030 118 5PY -0.00007 -0.00408 -0.00043 0.00045 0.00042 119 5PZ -0.00060 -0.00103 -0.00006 -0.00036 -0.00014 120 6PX -0.01106 -0.00300 0.00074 -0.00011 0.00656 121 6PY 0.00965 0.00106 -0.00132 0.00086 -0.00351 122 6PZ 0.00082 -0.00001 0.00019 0.00082 -0.00134 123 7D 0 0.00186 0.00262 -0.00006 0.00046 0.00008 124 7D+1 -0.00236 -0.00120 -0.00023 0.00112 0.00096 125 7D-1 0.00137 -0.00097 -0.00003 0.00090 0.00012 126 7D+2 -0.00443 -0.00134 0.00045 -0.00010 -0.00030 127 7D-2 -0.00797 -0.00569 0.00038 -0.00045 0.00002 128 8D 0 0.00003 0.00041 0.00003 0.00024 0.00009 129 8D+1 -0.00052 0.00010 -0.00005 0.00050 0.00041 130 8D-1 0.00060 -0.00020 -0.00001 0.00040 0.00010 131 8D+2 -0.00197 -0.00047 0.00016 -0.00009 -0.00009 132 8D-2 -0.00221 -0.00179 0.00017 -0.00020 -0.00011 133 7 Ag 1S -0.00076 -0.00161 -0.00066 0.00000 -0.00005 134 2S -0.01309 0.00956 -0.00517 0.00029 -0.00011 135 3S -0.04691 0.03469 -0.01303 0.00262 -0.00286 136 4PX -0.01402 0.00706 -0.00061 -0.00001 -0.00008 137 4PY -0.00202 0.01562 -0.00141 -0.00007 -0.00011 138 4PZ 0.00032 -0.00028 0.00008 -0.00092 -0.00157 139 5PX 0.02304 -0.01473 0.00381 0.00061 0.00036 140 5PY 0.01597 -0.03601 0.00498 -0.00020 0.00069 141 5PZ -0.00014 0.00087 -0.00024 0.00236 0.00522 142 6PX -0.02171 -0.01078 -0.00040 -0.00037 0.00558 143 6PY 0.00266 -0.00133 0.00332 -0.00072 0.00328 144 6PZ -0.00227 0.00058 -0.00012 -0.00079 0.00141 145 7D 0 -0.00360 0.00884 -0.00020 0.00000 -0.00018 146 7D+1 -0.00121 0.00083 0.00016 0.00000 0.00031 147 7D-1 -0.00091 0.00121 -0.00016 0.00203 0.00079 148 7D+2 0.01928 0.02505 -0.00125 0.00006 0.00002 149 7D-2 0.02946 -0.01311 -0.00091 -0.00027 -0.00001 150 8D 0 0.00062 0.00076 0.00062 -0.00003 0.00003 151 8D+1 -0.00022 0.00017 0.00009 -0.00008 -0.00080 152 8D-1 -0.00041 0.00011 0.00000 0.00000 -0.00092 153 8D+2 0.00584 0.00282 -0.00037 0.00003 0.00007 154 8D-2 0.00719 -0.00209 -0.00064 -0.00014 -0.00007 155 8 N 1S 0.00483 -0.00006 -0.00086 0.00006 -0.00003 156 2S -0.01451 -0.00015 0.00231 -0.00013 0.00010 157 3S -0.02122 0.00180 0.00396 -0.00056 -0.00010 158 4PX -0.00757 -0.00154 0.00414 -0.00101 0.00008 159 4PY -0.00043 0.00013 -0.00077 0.00013 0.00001 160 4PZ -0.00002 0.00113 -0.00024 -0.00547 -0.00002 161 5PX -0.04547 -0.00374 0.00729 -0.00041 0.00043 162 5PY -0.00179 -0.00468 -0.00017 -0.00027 -0.00004 163 5PZ -0.00067 -0.00021 -0.00008 -0.00256 0.00089 164 9 C 1S -0.00070 0.00141 0.00072 -0.00113 0.00006 165 2S 0.00228 -0.00286 -0.00151 0.00311 -0.00028 166 3S 0.00278 -0.00814 -0.00184 0.01079 0.00153 167 4PX -0.00440 0.00259 -0.00079 -0.00167 -0.00021 168 4PY -0.00177 0.03305 -0.00068 0.00010 0.00038 169 4PZ -0.00322 -0.00128 -0.00035 0.00003 -0.00017 170 5PX -0.00364 0.00668 -0.00056 -0.00794 -0.00254 171 5PY 0.00057 0.01775 -0.00034 0.00071 0.00254 172 5PZ 0.00685 0.00893 -0.00079 0.00190 0.00033 173 10 C 1S 0.00081 -0.00047 -0.00038 -0.00031 0.00001 174 2S -0.00198 0.00054 0.00089 0.00061 0.00005 175 3S -0.01060 0.00166 0.00268 -0.00536 -0.00159 176 4PX -0.00184 0.00204 0.00148 0.00134 -0.00011 177 4PY 0.00115 -0.00104 -0.00061 0.00002 -0.00084 178 4PZ -0.00168 -0.00012 0.00145 0.00097 -0.00007 179 5PX -0.01221 0.00599 0.00038 -0.00565 -0.00275 180 5PY 0.00119 0.00238 -0.00018 0.00145 -0.00136 181 5PZ -0.00413 -0.01152 0.00007 -0.00375 -0.00084 182 11 C 1S 0.00056 0.00014 0.00028 0.00005 -0.00005 183 2S -0.00101 -0.00007 -0.00030 -0.00010 0.00017 184 3S -0.01538 -0.00537 -0.00174 0.00000 -0.00086 185 4PX -0.00218 0.00022 -0.00103 -0.00008 0.00011 186 4PY 0.00148 -0.02261 -0.00017 -0.00006 0.00000 187 4PZ 0.00016 0.00328 -0.00015 -0.00150 0.00006 188 5PX 0.01000 -0.00157 0.00067 -0.00041 0.00106 189 5PY 0.00056 -0.01579 0.00018 -0.00112 -0.00040 190 5PZ -0.00057 0.00627 0.00034 -0.00438 -0.00161 191 12 C 1S 0.00075 -0.00011 -0.00049 0.00058 -0.00001 192 2S -0.00229 -0.00008 0.00117 -0.00100 0.00005 193 3S -0.01010 0.00481 0.00273 0.00626 -0.00004 194 4PX -0.00183 0.00049 0.00160 -0.00254 -0.00004 195 4PY -0.00025 0.00130 0.00004 0.00009 0.00088 196 4PZ 0.00162 -0.00008 -0.00112 0.00051 -0.00006 197 5PX -0.00965 -0.00230 -0.00040 0.00597 0.00088 198 5PY 0.00004 0.00319 0.00000 -0.00036 0.00182 199 5PZ 0.01078 -0.00167 -0.00011 -0.00347 -0.00118 200 13 C 1S -0.00051 0.00021 0.00068 0.00119 0.00004 201 2S 0.00235 -0.00067 -0.00150 -0.00322 -0.00004 202 3S -0.00060 -0.00161 -0.00113 -0.01152 -0.00056 203 4PX -0.00451 -0.00108 -0.00092 0.00257 0.00007 204 4PY -0.00061 0.03087 -0.00012 0.00029 -0.00026 205 4PZ 0.00402 -0.00169 0.00077 0.00065 0.00006 206 5PX -0.00084 0.00063 -0.00088 0.00825 0.00134 207 5PY -0.00031 0.01493 0.00025 0.00048 -0.00261 208 5PZ -0.01559 -0.00001 0.00076 0.00269 0.00114 209 14 H 1S 0.00020 0.00050 0.00057 -0.00007 -0.00004 210 2S 0.00700 0.00035 0.00177 -0.00042 0.00061 211 15 H 1S 0.00257 0.00205 -0.00143 0.00065 0.00001 212 2S 0.00725 -0.00636 -0.00030 -0.00041 0.00062 213 16 H 1S 0.00073 -0.00009 0.00028 0.00036 0.00004 214 2S 0.00366 0.00834 -0.00029 0.00148 -0.00022 215 17 H 1S 0.00072 0.00035 0.00024 0.00004 0.00004 216 2S 0.00804 -0.00122 -0.00058 -0.00085 -0.00026 217 18 H 1S 0.00289 -0.00010 -0.00169 -0.00060 -0.00002 218 2S 0.00342 0.00094 -0.00081 0.00085 0.00051 21 22 23 24 25 21 8D+2 0.05909 22 8D-2 0.00011 0.05754 23 2 Ag 1S 0.00296 0.00006 0.98367 24 2S 0.01797 0.00024 -0.01878 0.16680 25 3S 0.01578 -0.00036 -0.00433 -0.01046 0.10628 26 4PX 0.00662 -0.00017 0.00055 0.00516 -0.00046 27 4PY 0.00005 -0.00104 -0.00002 -0.00035 0.00006 28 4PZ -0.00047 0.00001 -0.00006 -0.00267 -0.00165 29 5PX -0.02112 -0.00046 -0.00046 -0.01058 0.00133 30 5PY 0.00008 -0.00136 -0.00043 0.00008 -0.00028 31 5PZ 0.00135 -0.00007 -0.00108 0.00243 0.00232 32 6PX -0.00372 -0.00029 -0.00060 -0.02978 -0.00577 33 6PY 0.00080 -0.00185 -0.00026 0.00118 0.00130 34 6PZ -0.00058 0.00030 0.00050 -0.00768 0.00462 35 7D 0 0.00058 -0.00012 -0.00091 0.03926 0.18109 36 7D+1 0.00025 -0.00004 0.00011 0.00091 0.00519 37 7D-1 0.00002 -0.00030 -0.00004 -0.00011 -0.00252 38 7D+2 -0.00294 0.00064 -0.00072 0.00035 -0.01534 39 7D-2 0.00064 0.00997 -0.00002 -0.00090 -0.00207 40 8D 0 -0.00113 -0.00009 0.00464 0.00535 0.04668 41 8D+1 -0.00024 -0.00001 0.00023 -0.00001 0.00153 42 8D-1 0.00003 0.00001 -0.00005 0.00002 -0.00071 43 8D+2 0.00044 0.00016 -0.00121 0.00169 -0.00488 44 8D-2 0.00024 0.00244 -0.00015 -0.00011 -0.00049 45 3 Ag 1S -0.00184 -0.00159 0.00071 -0.00044 -0.00144 46 2S -0.00175 -0.00191 -0.00002 0.08286 -0.03015 47 3S -0.01342 -0.01085 0.00212 0.00963 -0.01535 48 4PX -0.00359 -0.00102 -0.00017 -0.00714 0.00274 49 4PY 0.00039 0.00339 -0.00012 -0.01138 0.00438 50 4PZ 0.00010 0.00009 -0.00001 -0.00060 -0.00011 51 5PX 0.00728 0.00274 0.00144 0.00766 -0.00703 52 5PY -0.00561 -0.01087 0.00292 0.01064 -0.00723 53 5PZ -0.00026 -0.00040 -0.00020 0.00072 0.00027 54 6PX -0.00430 0.00306 -0.00011 -0.00136 0.00018 55 6PY -0.00107 -0.00062 0.00028 -0.00516 -0.00465 56 6PZ -0.00088 0.00008 0.00045 -0.00426 0.00170 57 7D 0 0.00003 -0.00118 0.00014 -0.00920 -0.03270 58 7D+1 -0.00069 -0.00014 -0.00006 -0.00347 -0.01234 59 7D-1 0.00032 0.00024 -0.00017 -0.00272 -0.00538 60 7D+2 0.00300 -0.00408 0.00080 -0.01256 -0.02321 61 7D-2 -0.00872 0.00037 0.00003 0.02943 0.06474 62 8D 0 0.00047 0.00012 -0.00132 -0.00205 -0.00854 63 8D+1 -0.00013 -0.00004 -0.00013 -0.00100 -0.00333 64 8D-1 0.00010 -0.00003 -0.00018 -0.00067 -0.00129 65 8D+2 0.00098 0.00011 -0.00067 -0.00334 -0.00643 66 8D-2 -0.00229 0.00021 0.00158 0.00732 0.01809 67 4 Ag 1S -0.00002 -0.00009 0.00036 -0.00121 -0.00111 68 2S -0.00129 0.00666 -0.00039 0.06550 -0.02986 69 3S 0.00393 0.00282 0.00040 0.01952 -0.01622 70 4PX 0.00164 0.00047 0.00020 0.00841 -0.00070 71 4PY 0.00086 0.00032 -0.00015 -0.00925 0.00391 72 4PZ -0.00007 0.00007 0.00006 0.00220 -0.00201 73 5PX -0.00334 -0.00066 -0.00133 -0.01395 0.00523 74 5PY -0.00041 -0.00076 0.00222 0.00913 -0.00727 75 5PZ -0.00013 0.00018 -0.00014 -0.00166 0.00179 76 6PX -0.00250 0.00070 -0.00008 0.00403 0.00385 77 6PY -0.00174 0.00015 -0.00046 0.00362 -0.00312 78 6PZ 0.00016 -0.00029 -0.00058 0.00743 -0.00237 79 7D 0 0.00104 -0.00091 0.00025 -0.00589 -0.02557 80 7D+1 -0.00066 -0.00037 0.00013 0.00320 -0.00083 81 7D-1 0.00042 0.00002 -0.00030 -0.00593 0.00787 82 7D+2 -0.00125 0.00033 0.00048 -0.01795 -0.02790 83 7D-2 0.00245 -0.00237 -0.00009 -0.02684 -0.05963 84 8D 0 0.00018 -0.00023 -0.00112 -0.00130 -0.00663 85 8D+1 -0.00016 -0.00022 0.00028 0.00065 -0.00031 86 8D-1 0.00005 0.00001 -0.00057 -0.00104 0.00239 87 8D+2 -0.00062 0.00012 -0.00064 -0.00467 -0.00765 88 8D-2 0.00068 -0.00077 -0.00144 -0.00708 -0.01653 89 5 Ag 1S -0.00135 -0.00001 0.00152 -0.00036 0.00031 90 2S -0.01364 0.00028 -0.00045 0.06235 -0.03980 91 3S 0.00269 0.00052 0.00361 0.01407 -0.02356 92 4PX 0.00055 0.00007 -0.00022 0.01248 -0.00559 93 4PY 0.00017 0.00084 0.00001 -0.00025 0.00045 94 4PZ 0.00015 -0.00001 0.00002 -0.00206 0.00189 95 5PX -0.00105 -0.00029 -0.00422 -0.01544 0.01267 96 5PY -0.00036 -0.00131 0.00003 -0.00028 0.00010 97 5PZ -0.00022 0.00002 -0.00001 0.00170 -0.00133 98 6PX -0.00004 0.00003 -0.00003 -0.00296 0.00579 99 6PY 0.00030 0.00145 0.00001 -0.00041 0.00013 100 6PZ 0.00068 0.00006 0.00071 -0.00788 0.00148 101 7D 0 0.00283 -0.00002 -0.00003 -0.01336 -0.04691 102 7D+1 0.00073 0.00004 0.00009 0.00021 0.00492 103 7D-1 0.00009 0.00036 -0.00005 0.00011 -0.00079 104 7D+2 -0.00487 0.00002 0.00007 0.04339 0.06377 105 7D-2 -0.00001 -0.00063 0.00028 -0.00069 0.00196 106 8D 0 0.00144 -0.00005 -0.00152 -0.00326 -0.01213 107 8D+1 0.00044 0.00000 -0.00018 0.00031 0.00143 108 8D-1 0.00001 0.00015 -0.00001 0.00004 -0.00021 109 8D+2 -0.00190 0.00002 0.00232 0.01141 0.01741 110 8D-2 0.00008 -0.00051 0.00002 -0.00017 0.00052 111 6 Ag 1S -0.00002 0.00011 0.00064 -0.00114 0.00014 112 2S -0.00318 -0.00655 -0.00059 0.06755 -0.03570 113 3S 0.00413 -0.00265 0.00094 0.01458 -0.01799 114 4PX 0.00162 -0.00040 0.00014 0.00926 -0.00152 115 4PY -0.00094 0.00048 0.00006 0.00919 -0.00455 116 4PZ -0.00011 -0.00003 0.00003 0.00191 -0.00201 117 5PX -0.00329 0.00032 -0.00158 -0.01444 0.00665 118 5PY 0.00022 -0.00113 -0.00251 -0.00844 0.00802 119 5PZ -0.00011 -0.00025 -0.00015 -0.00110 0.00172 120 6PX -0.00334 -0.00082 -0.00016 0.00616 0.00356 121 6PY 0.00253 0.00017 0.00044 -0.00464 0.00298 122 6PZ 0.00022 -0.00002 -0.00065 0.00770 -0.00229 123 7D 0 0.00118 0.00101 0.00035 -0.00697 -0.02865 124 7D+1 -0.00055 0.00010 0.00014 0.00371 -0.00112 125 7D-1 -0.00028 -0.00001 0.00028 0.00565 -0.00431 126 7D+2 -0.00129 -0.00042 0.00046 -0.01650 -0.02166 127 7D-2 -0.00266 -0.00238 0.00008 0.03114 0.05787 128 8D 0 0.00023 0.00023 -0.00119 -0.00176 -0.00716 129 8D+1 -0.00014 0.00014 0.00027 0.00080 -0.00042 130 8D-1 -0.00002 0.00000 0.00053 0.00107 -0.00147 131 8D+2 -0.00060 -0.00016 -0.00057 -0.00429 -0.00587 132 8D-2 -0.00077 -0.00074 0.00160 0.00825 0.01607 133 7 Ag 1S -0.00155 0.00152 0.00053 -0.00083 -0.00096 134 2S -0.00083 0.00145 -0.00026 0.07980 -0.03084 135 3S -0.01283 0.00923 0.00226 0.00557 -0.01387 136 4PX -0.00254 0.00114 -0.00010 -0.00659 0.00314 137 4PY 0.00053 0.00257 0.00020 0.01198 -0.00370 138 4PZ 0.00004 0.00000 0.00001 -0.00031 -0.00032 139 5PX 0.00613 -0.00407 0.00133 0.00679 -0.00667 140 5PY 0.00397 -0.00983 -0.00293 -0.01157 0.00752 141 5PZ -0.00004 0.00022 -0.00026 0.00034 0.00051 142 6PX -0.00626 -0.00273 -0.00017 0.00260 -0.00060 143 6PY 0.00086 -0.00027 -0.00036 0.00674 0.00462 144 6PZ -0.00065 0.00018 0.00046 -0.00373 0.00161 145 7D 0 0.00024 0.00121 0.00016 -0.00845 -0.02764 146 7D+1 -0.00048 0.00017 -0.00007 -0.00330 -0.01127 147 7D-1 -0.00019 0.00002 0.00020 0.00351 0.00864 148 7D+2 0.00420 0.00343 0.00042 -0.01833 -0.04217 149 7D-2 0.00672 0.00000 0.00011 -0.02642 -0.05649 150 8D 0 0.00048 -0.00010 -0.00125 -0.00181 -0.00717 151 8D+1 -0.00010 0.00003 -0.00014 -0.00091 -0.00305 152 8D-1 -0.00010 -0.00006 0.00026 0.00088 0.00218 153 8D+2 0.00133 -0.00018 -0.00099 -0.00456 -0.01175 154 8D-2 0.00157 0.00043 -0.00140 -0.00691 -0.01573 155 8 N 1S 0.00183 -0.00005 -0.00024 0.00548 0.00153 156 2S -0.00446 0.00009 0.00066 -0.01335 -0.00393 157 3S -0.00855 0.00048 -0.00208 -0.02160 0.00334 158 4PX -0.01082 -0.00126 -0.00129 -0.03040 0.02582 159 4PY 0.00041 0.00154 -0.00008 0.00020 0.00097 160 4PZ 0.00047 0.00028 -0.00021 -0.00018 0.00226 161 5PX -0.01789 -0.00141 -0.00245 -0.03033 0.00904 162 5PY -0.00024 -0.00069 -0.00003 -0.00007 -0.00014 163 5PZ -0.00019 -0.00006 -0.00015 0.00032 -0.00014 164 9 C 1S -0.00085 0.00059 -0.00023 -0.00089 0.00410 165 2S 0.00209 -0.00102 0.00014 0.00137 -0.00467 166 3S 0.00165 -0.00246 0.00024 -0.00138 -0.00148 167 4PX 0.00284 0.00085 0.00058 0.00252 0.00538 168 4PY 0.00019 0.01012 -0.00004 -0.00025 -0.00129 169 4PZ -0.00265 -0.00086 -0.00012 -0.00654 0.01315 170 5PX -0.00069 0.00190 0.00137 0.00300 0.00218 171 5PY 0.00048 0.00522 0.00008 -0.00015 0.00005 172 5PZ 0.00235 0.00255 -0.00007 0.00119 0.00071 173 10 C 1S 0.00113 -0.00002 0.00028 0.00125 0.00111 174 2S -0.00208 0.00003 -0.00037 -0.00282 -0.00090 175 3S -0.00485 0.00029 0.00035 -0.00231 0.00256 176 4PX -0.00342 0.00046 -0.00027 -0.00550 -0.00647 177 4PY 0.00115 -0.00009 0.00000 0.00115 0.00047 178 4PZ -0.00204 -0.00042 -0.00014 0.00023 0.01388 179 5PX -0.00449 0.00167 0.00005 -0.00524 0.00036 180 5PY 0.00060 0.00073 -0.00023 0.00038 -0.00115 181 5PZ -0.00164 -0.00341 0.00081 -0.00126 0.00196 182 11 C 1S -0.00001 0.00000 -0.00003 0.00051 0.00611 183 2S 0.00019 0.00004 -0.00010 -0.00125 -0.00744 184 3S -0.00466 -0.00156 0.00150 -0.00617 -0.00383 185 4PX 0.00101 0.00034 0.00005 -0.00152 -0.00988 186 4PY 0.00040 -0.00650 -0.00005 -0.00014 0.00177 187 4PZ 0.00013 0.00099 -0.00001 0.00021 0.00168 188 5PX 0.00321 -0.00042 0.00029 0.00366 -0.00089 189 5PY -0.00002 -0.00455 0.00007 -0.00042 0.00102 190 5PZ -0.00030 0.00178 0.00001 -0.00096 0.00069 191 12 C 1S 0.00126 0.00004 0.00024 0.00124 0.00207 192 2S -0.00244 -0.00021 -0.00037 -0.00309 -0.00242 193 3S -0.00494 0.00112 0.00077 -0.00182 0.00111 194 4PX -0.00390 -0.00015 -0.00035 -0.00574 -0.00147 195 4PY -0.00032 0.00031 -0.00003 -0.00030 0.00175 196 4PZ 0.00155 0.00012 0.00011 -0.00021 -0.01303 197 5PX -0.00346 -0.00072 0.00009 -0.00289 0.00011 198 5PY -0.00012 0.00083 -0.00014 -0.00004 0.00092 199 5PZ 0.00388 -0.00043 -0.00114 0.00367 -0.00041 200 13 C 1S -0.00076 0.00002 -0.00025 -0.00103 0.00468 201 2S 0.00194 -0.00011 0.00021 0.00197 -0.00446 202 3S 0.00035 -0.00039 -0.00007 -0.00224 -0.00108 203 4PX 0.00301 0.00005 0.00069 0.00259 0.00270 204 4PY 0.00000 0.00929 0.00002 0.00120 0.00107 205 4PZ 0.00212 -0.00033 0.00041 0.00738 -0.01618 206 5PX -0.00003 0.00014 0.00155 0.00554 0.00049 207 5PY -0.00012 0.00430 0.00006 -0.00001 0.00069 208 5PZ -0.00534 -0.00005 0.00053 -0.00577 -0.00135 209 14 H 1S -0.00093 0.00002 -0.00003 -0.00033 0.00095 210 2S 0.00093 -0.00002 -0.00004 0.00215 0.00095 211 15 H 1S 0.00234 0.00045 0.00020 0.00210 0.00252 212 2S 0.00348 -0.00187 -0.00021 0.00430 0.00016 213 16 H 1S 0.00001 -0.00017 -0.00008 0.00172 0.00608 214 2S 0.00158 0.00239 -0.00040 0.00332 0.00368 215 17 H 1S 0.00016 0.00007 -0.00002 0.00169 0.00372 216 2S 0.00315 -0.00029 -0.00063 0.00501 0.00214 217 18 H 1S 0.00279 0.00009 0.00014 0.00220 0.00330 218 2S 0.00271 0.00041 -0.00027 0.00259 0.00100 26 27 28 29 30 26 4PX 1.01217 27 4PY 0.00009 1.00920 28 4PZ -0.00021 0.00002 0.99893 29 5PX -0.03503 0.00005 0.00054 0.04376 30 5PY -0.00008 -0.02847 -0.00001 -0.00091 0.03812 31 5PZ 0.00047 -0.00004 0.00295 -0.00061 0.00002 32 6PX -0.02050 -0.00163 0.00096 0.01267 0.00107 33 6PY -0.00126 -0.00663 0.00000 -0.00003 -0.00315 34 6PZ -0.00061 0.00022 -0.00225 0.00104 -0.00033 35 7D 0 -0.00011 -0.00001 -0.00009 0.00136 0.00136 36 7D+1 0.00057 -0.00004 -0.00015 -0.00579 0.00013 37 7D-1 -0.00007 0.00118 -0.00002 0.00005 -0.01633 38 7D+2 0.00231 -0.00029 0.00047 -0.00483 0.00202 39 7D-2 -0.00009 0.00028 0.00003 0.00083 0.00424 40 8D 0 -0.00024 0.00001 0.00039 0.00063 0.00035 41 8D+1 0.00002 0.00003 -0.00032 -0.00154 0.00002 42 8D-1 0.00002 -0.00032 -0.00002 -0.00001 -0.00439 43 8D+2 0.00061 -0.00007 0.00026 -0.00159 0.00059 44 8D-2 -0.00004 -0.00017 0.00002 0.00025 0.00138 45 3 Ag 1S 0.00023 0.00031 0.00001 -0.00407 -0.00698 46 2S 0.02098 0.02681 -0.00120 -0.03190 -0.04219 47 3S -0.00416 -0.00533 0.00017 -0.00014 -0.00308 48 4PX 0.00131 -0.00170 0.00007 -0.00277 0.00311 49 4PY -0.00223 0.00014 0.00020 0.00382 -0.00108 50 4PZ -0.00005 -0.00027 -0.00023 -0.00033 -0.00016 51 5PX -0.00450 0.00089 -0.00002 0.00444 -0.00469 52 5PY 0.00004 -0.00570 -0.00011 -0.00332 0.00322 53 5PZ 0.00003 0.00076 -0.00004 0.00002 -0.00033 54 6PX -0.00281 0.00140 0.00008 0.00405 0.00074 55 6PY -0.00078 -0.00318 0.00014 0.00130 0.00383 56 6PZ -0.00034 -0.00031 0.00061 0.00038 0.00065 57 7D 0 -0.00534 -0.00823 0.00068 0.01236 0.02394 58 7D+1 -0.00037 -0.00118 -0.00481 -0.00370 0.00605 59 7D-1 -0.00062 -0.00088 -0.00790 0.00152 0.00654 60 7D+2 -0.00826 -0.00599 -0.00005 0.00397 0.02297 61 7D-2 0.00584 0.01815 -0.00028 -0.02591 -0.04499 62 8D 0 -0.00092 -0.00156 0.00010 0.00365 0.00727 63 8D+1 -0.00003 -0.00018 -0.00111 -0.00114 0.00174 64 8D-1 -0.00014 -0.00007 -0.00184 0.00047 0.00190 65 8D+2 -0.00121 -0.00130 -0.00007 0.00083 0.00699 66 8D-2 0.00101 0.00298 -0.00005 -0.00732 -0.01245 67 4 Ag 1S -0.00018 0.00044 -0.00003 0.00485 -0.00573 68 2S -0.01650 0.02647 -0.00081 0.02297 -0.04231 69 3S 0.00528 -0.00400 0.00009 -0.00404 -0.00189 70 4PX 0.00281 0.00179 0.00001 -0.00491 -0.00280 71 4PY 0.00246 -0.00017 -0.00005 -0.00337 0.00015 72 4PZ -0.00050 0.00052 -0.00017 0.00082 -0.00141 73 5PX -0.00683 -0.00093 -0.00005 0.00871 0.00397 74 5PY -0.00090 -0.00432 0.00021 0.00319 0.00198 75 5PZ 0.00021 0.00012 -0.00017 -0.00073 0.00132 76 6PX -0.00237 -0.00015 -0.00019 0.00376 0.00109 77 6PY 0.00084 -0.00207 0.00004 -0.00189 0.00471 78 6PZ -0.00048 0.00132 0.00013 0.00052 -0.00180 79 7D 0 0.00433 -0.00663 0.00342 -0.01335 0.01699 80 7D+1 -0.00156 0.00321 0.00361 0.01092 -0.00989 81 7D-1 0.00257 -0.00396 -0.00614 -0.00445 0.01815 82 7D+2 0.00700 -0.00530 0.00180 -0.00587 0.02133 83 7D-2 0.00748 -0.01613 0.00370 -0.02735 0.04226 84 8D 0 0.00061 -0.00115 0.00073 -0.00371 0.00506 85 8D+1 -0.00044 0.00047 0.00089 0.00330 -0.00277 86 8D-1 0.00038 -0.00078 -0.00150 -0.00122 0.00559 87 8D+2 0.00084 -0.00112 0.00032 -0.00118 0.00646 88 8D-2 0.00155 -0.00235 0.00066 -0.00786 0.01139 89 5 Ag 1S -0.00049 0.00008 0.00005 0.01206 -0.00024 90 2S -0.04140 0.00108 -0.00014 0.06027 -0.00308 91 3S 0.00900 0.00095 -0.00015 0.00101 -0.00122 92 4PX -0.00026 -0.00005 -0.00035 0.00096 0.00004 93 4PY 0.00021 0.00326 0.00000 -0.00025 -0.00649 94 4PZ 0.00077 -0.00002 -0.00029 -0.00087 0.00007 95 5PX -0.00641 0.00008 0.00048 0.00218 0.00004 96 5PY -0.00024 -0.00480 0.00003 -0.00002 0.00813 97 5PZ -0.00064 0.00012 -0.00008 0.00092 -0.00011 98 6PX -0.00410 -0.00028 0.00006 0.00643 0.00021 99 6PY 0.00052 -0.00401 -0.00003 0.00000 0.00715 100 6PZ 0.00108 -0.00007 0.00070 -0.00107 0.00012 101 7D 0 0.01223 -0.00021 -0.00190 -0.02827 0.00161 102 7D+1 0.00279 0.00000 0.01119 -0.00393 -0.00009 103 7D-1 -0.00004 -0.00007 -0.00016 -0.00044 -0.00910 104 7D+2 -0.02724 0.00087 0.00302 0.06612 -0.00162 105 7D-2 0.00086 0.00750 -0.00008 0.00094 -0.00008 106 8D 0 0.00319 -0.00011 -0.00049 -0.00924 0.00057 107 8D+1 0.00100 -0.00003 0.00262 -0.00166 0.00001 108 8D-1 -0.00005 0.00034 -0.00004 -0.00006 -0.00296 109 8D+2 -0.00613 0.00006 0.00061 0.01944 -0.00041 110 8D-2 0.00033 0.00086 -0.00003 0.00009 0.00078 111 6 Ag 1S -0.00014 -0.00039 -0.00001 0.00579 0.00615 112 2S -0.01869 -0.02723 -0.00094 0.02351 0.04149 113 3S 0.00704 0.00437 -0.00002 -0.00539 0.00185 114 4PX 0.00286 -0.00209 0.00000 -0.00501 0.00330 115 4PY -0.00270 0.00028 0.00004 0.00376 -0.00052 116 4PZ -0.00052 -0.00041 -0.00019 0.00088 0.00126 117 5PX -0.00676 0.00096 -0.00001 0.00886 -0.00463 118 5PY 0.00076 -0.00466 -0.00015 -0.00354 0.00301 119 5PZ 0.00019 -0.00023 -0.00016 -0.00073 -0.00097 120 6PX -0.00350 0.00069 -0.00016 0.00436 -0.00188 121 6PY -0.00055 -0.00264 -0.00002 0.00156 0.00509 122 6PZ -0.00050 -0.00132 0.00013 0.00060 0.00173 123 7D 0 0.00514 0.00721 0.00326 -0.01462 -0.01689 124 7D+1 -0.00166 -0.00327 0.00441 0.00972 0.00922 125 7D-1 -0.00262 -0.00354 0.00676 0.00383 0.01553 126 7D+2 0.00750 0.00369 0.00138 -0.00342 -0.01874 127 7D-2 -0.00950 -0.01779 -0.00374 0.03170 0.04347 128 8D 0 0.00093 0.00149 0.00072 -0.00422 -0.00528 129 8D+1 -0.00052 -0.00052 0.00106 0.00302 0.00260 130 8D-1 -0.00042 -0.00084 0.00161 0.00106 0.00494 131 8D+2 0.00089 0.00110 0.00025 -0.00033 -0.00601 132 8D-2 -0.00207 -0.00292 -0.00070 0.00920 0.01188 133 7 Ag 1S 0.00022 -0.00030 0.00001 -0.00322 0.00707 134 2S 0.01871 -0.02821 -0.00124 -0.03142 0.04466 135 3S -0.00308 0.00529 0.00018 0.00000 0.00174 136 4PX 0.00162 0.00195 0.00005 -0.00344 -0.00317 137 4PY 0.00202 -0.00008 -0.00019 -0.00365 -0.00078 138 4PZ -0.00001 0.00021 -0.00021 -0.00025 0.00030 139 5PX -0.00438 -0.00164 0.00003 0.00442 0.00454 140 5PY -0.00014 -0.00567 0.00011 0.00293 0.00310 141 5PZ 0.00004 -0.00069 -0.00007 0.00000 0.00013 142 6PX -0.00295 -0.00071 0.00010 0.00431 -0.00115 143 6PY 0.00029 -0.00290 -0.00017 -0.00142 0.00420 144 6PZ -0.00024 0.00032 0.00063 0.00008 -0.00051 145 7D 0 -0.00444 0.00846 0.00103 0.01218 -0.02444 146 7D+1 -0.00033 0.00134 -0.00413 -0.00288 -0.00530 147 7D-1 0.00085 -0.00148 0.00817 -0.00104 0.00865 148 7D+2 -0.00856 0.00962 0.00021 0.00805 -0.03542 149 7D-2 -0.00343 0.01712 0.00061 0.02226 -0.03929 150 8D 0 -0.00085 0.00155 0.00018 0.00363 -0.00731 151 8D+1 -0.00001 0.00022 -0.00096 -0.00093 -0.00150 152 8D-1 0.00018 -0.00019 0.00192 -0.00033 0.00253 153 8D+2 -0.00101 0.00174 -0.00001 0.00170 -0.01013 154 8D-2 -0.00059 0.00298 0.00013 0.00650 -0.01088 155 8 N 1S 0.00214 -0.00001 -0.00012 -0.00653 -0.00012 156 2S -0.00534 0.00006 0.00034 0.01589 0.00014 157 3S -0.00802 -0.00012 0.00037 0.02337 -0.00008 158 4PX -0.00880 0.00004 0.00061 0.02391 -0.00023 159 4PY 0.00012 -0.00038 -0.00002 -0.00055 0.00005 160 4PZ 0.00001 0.00003 -0.00038 0.00057 -0.00009 161 5PX -0.00965 0.00007 0.00044 0.02603 -0.00022 162 5PY -0.00009 -0.00027 0.00002 0.00019 0.00062 163 5PZ 0.00018 -0.00005 0.00101 0.00030 0.00016 164 9 C 1S -0.00008 0.00005 0.00011 0.00102 -0.00025 165 2S 0.00019 -0.00011 -0.00020 -0.00188 0.00060 166 3S -0.00165 -0.00019 -0.00165 0.00065 0.00056 167 4PX -0.00038 0.00012 -0.00048 -0.00528 -0.00036 168 4PY -0.00029 0.00099 -0.00001 0.00100 -0.00180 169 4PZ -0.00249 -0.00002 0.00036 -0.00010 0.00005 170 5PX 0.00042 0.00037 0.00053 -0.00418 -0.00071 171 5PY -0.00013 0.00083 -0.00009 0.00007 -0.00149 172 5PZ 0.00061 0.00012 0.00011 -0.00192 -0.00049 173 10 C 1S 0.00025 -0.00003 -0.00006 -0.00184 0.00006 174 2S -0.00076 0.00009 0.00010 0.00338 -0.00024 175 3S -0.00059 0.00017 0.00072 0.00292 -0.00045 176 4PX -0.00121 0.00012 0.00036 0.00714 0.00046 177 4PY 0.00047 0.00013 -0.00008 -0.00051 0.00071 178 4PZ -0.00017 0.00000 -0.00002 -0.00096 0.00005 179 5PX -0.00171 0.00019 0.00064 0.00427 -0.00033 180 5PY 0.00022 0.00024 -0.00015 0.00048 0.00002 181 5PZ -0.00168 -0.00014 0.00035 0.00081 0.00058 182 11 C 1S 0.00023 0.00001 -0.00001 -0.00138 -0.00002 183 2S -0.00039 -0.00001 0.00001 0.00159 0.00001 184 3S -0.00476 -0.00004 0.00023 0.00631 0.00027 185 4PX -0.00068 0.00003 0.00003 0.00175 0.00006 186 4PY 0.00010 -0.00088 -0.00002 -0.00007 0.00255 187 4PZ 0.00010 0.00014 -0.00007 -0.00119 -0.00107 188 5PX 0.00073 -0.00007 0.00007 -0.00341 0.00018 189 5PY -0.00011 -0.00077 0.00011 -0.00003 0.00171 190 5PZ -0.00027 0.00018 0.00041 -0.00038 -0.00043 191 12 C 1S 0.00026 -0.00001 0.00002 -0.00174 -0.00006 192 2S -0.00090 0.00001 0.00004 0.00380 0.00011 193 3S -0.00058 0.00021 -0.00078 0.00275 -0.00025 194 4PX -0.00127 0.00006 -0.00011 0.00477 -0.00031 195 4PY -0.00015 0.00031 0.00003 -0.00042 -0.00025 196 4PZ 0.00015 -0.00004 -0.00005 0.00094 0.00053 197 5PX -0.00083 0.00007 -0.00068 0.00365 -0.00010 198 5PY 0.00008 0.00040 0.00001 -0.00020 -0.00040 199 5PZ 0.00293 -0.00006 -0.00001 -0.00401 0.00018 200 13 C 1S -0.00011 0.00001 -0.00007 0.00121 -0.00007 201 2S 0.00039 -0.00003 0.00009 -0.00312 0.00008 202 3S -0.00201 -0.00020 0.00188 0.00047 0.00038 203 4PX -0.00043 -0.00004 0.00042 -0.00382 0.00019 204 4PY 0.00036 0.00084 0.00002 -0.00171 -0.00229 205 4PZ 0.00276 -0.00001 0.00009 -0.00204 0.00034 206 5PX 0.00132 0.00012 -0.00071 -0.00413 0.00004 207 5PY -0.00003 0.00062 0.00001 -0.00043 -0.00160 208 5PZ -0.00212 0.00014 0.00016 0.00508 -0.00019 209 14 H 1S 0.00005 0.00003 0.00001 0.00054 -0.00008 210 2S 0.00101 0.00001 0.00004 -0.00174 0.00000 211 15 H 1S 0.00046 0.00005 -0.00011 -0.00512 0.00002 212 2S 0.00186 -0.00022 -0.00016 -0.00554 0.00065 213 16 H 1S 0.00048 -0.00001 -0.00008 -0.00192 -0.00015 214 2S 0.00168 0.00010 -0.00029 -0.00323 -0.00046 215 17 H 1S 0.00047 0.00002 0.00003 -0.00121 -0.00015 216 2S 0.00267 0.00000 -0.00009 -0.00439 -0.00009 217 18 H 1S 0.00052 -0.00003 0.00000 -0.00451 0.00003 218 2S 0.00124 0.00003 -0.00012 -0.00362 -0.00016 31 32 33 34 35 31 5PZ 0.00461 32 6PX -0.00167 0.04139 33 6PY 0.00025 -0.00205 0.03107 34 6PZ 0.00148 -0.00014 0.00019 0.00221 35 7D 0 0.00146 -0.00571 0.00271 0.00387 0.75635 36 7D+1 0.00053 -0.01860 0.00157 -0.00392 -0.00016 37 7D-1 0.00022 0.00232 -0.05314 -0.00024 0.00000 38 7D+2 0.00185 -0.00495 0.00165 0.00203 0.00264 39 7D-2 -0.00006 0.00137 0.00756 -0.00043 0.00034 40 8D 0 0.00034 -0.00053 0.00068 0.00121 0.20287 41 8D+1 0.00015 -0.00525 0.00038 -0.00097 -0.00008 42 8D-1 0.00007 0.00067 -0.01569 -0.00008 0.00002 43 8D+2 0.00052 -0.00187 0.00059 0.00055 0.00047 44 8D-2 -0.00002 0.00042 0.00233 -0.00012 0.00000 45 3 Ag 1S -0.00001 0.00004 -0.00678 0.00042 0.00074 46 2S 0.00050 -0.02961 0.00427 -0.00467 -0.00627 47 3S -0.00077 -0.00487 0.00696 -0.00016 -0.02169 48 4PX 0.00012 -0.00620 0.00011 0.00057 0.00389 49 4PY -0.00011 0.00432 -0.00345 0.00058 0.00760 50 4PZ -0.00036 -0.00048 -0.00176 -0.00035 -0.00065 51 5PX -0.00030 0.00157 0.00235 -0.00039 -0.00871 52 5PY 0.00006 -0.00419 0.00047 -0.00094 -0.01499 53 5PZ 0.00033 -0.00129 0.00099 0.00035 0.00149 54 6PX -0.00009 -0.00475 0.00385 0.00055 -0.00208 55 6PY -0.00027 0.00315 -0.00142 0.00005 -0.00600 56 6PZ -0.00087 0.00070 -0.00219 0.00014 -0.00029 57 7D 0 -0.00166 -0.03521 -0.04442 0.00062 -0.01300 58 7D+1 0.01207 -0.02439 0.03509 0.00948 -0.00122 59 7D-1 0.01841 0.00128 0.01666 0.00665 -0.00186 60 7D+2 -0.00130 0.00715 0.00882 -0.00256 -0.00432 61 7D-2 0.00134 -0.01956 0.00437 0.00451 0.00674 62 8D 0 -0.00041 -0.00991 -0.01266 0.00015 -0.00173 63 8D+1 0.00345 -0.00730 0.01024 0.00272 -0.00013 64 8D-1 0.00523 0.00050 0.00483 0.00190 -0.00023 65 8D+2 -0.00038 0.00201 0.00229 -0.00075 -0.00100 66 8D-2 0.00036 -0.00546 0.00124 0.00128 0.00080 67 4 Ag 1S 0.00044 0.00504 -0.00543 0.00026 0.00058 68 2S 0.00073 -0.00159 0.00504 -0.00317 -0.00389 69 3S 0.00020 -0.00414 0.00743 -0.00310 -0.01488 70 4PX -0.00009 -0.00769 -0.00003 -0.00011 -0.00292 71 4PY -0.00001 -0.00040 -0.00222 0.00042 0.00574 72 4PZ -0.00036 0.00021 -0.00136 -0.00061 -0.00321 73 5PX -0.00016 0.00532 -0.00211 0.00065 0.00639 74 5PY 0.00018 -0.00007 0.00065 -0.00090 -0.01106 75 5PZ 0.00039 -0.00113 0.00240 0.00058 0.00645 76 6PX 0.00028 -0.00292 -0.00057 0.00037 0.00230 77 6PY -0.00020 -0.00328 0.00053 -0.00061 -0.00346 78 6PZ -0.00011 -0.00206 -0.00016 -0.00066 -0.00041 79 7D 0 -0.00883 0.02088 -0.05752 -0.00631 -0.00876 80 7D+1 -0.00930 0.04461 -0.00297 -0.00848 0.00586 81 7D-1 0.01540 0.02319 0.03051 0.00912 -0.00976 82 7D+2 -0.00557 0.00425 0.00590 0.00117 -0.00288 83 7D-2 -0.00852 0.00212 -0.00016 0.00244 -0.00471 84 8D 0 -0.00252 0.00575 -0.01656 -0.00175 -0.00132 85 8D+1 -0.00266 0.01300 -0.00107 -0.00241 0.00071 86 8D-1 0.00437 0.00643 0.00907 0.00258 -0.00108 87 8D+2 -0.00155 0.00135 0.00171 0.00035 -0.00065 88 8D-2 -0.00237 0.00053 -0.00010 0.00063 -0.00041 89 5 Ag 1S -0.00082 0.01638 -0.00125 -0.00040 0.00093 90 2S -0.00069 0.01482 0.00234 -0.00196 -0.01093 91 3S 0.00016 -0.00662 0.00187 0.00207 -0.02678 92 4PX 0.00042 -0.00363 -0.00010 -0.00049 -0.01033 93 4PY 0.00001 -0.00076 -0.00507 0.00009 0.00022 94 4PZ -0.00042 0.00117 -0.00003 -0.00040 0.00189 95 5PX -0.00028 0.00311 -0.00016 0.00084 0.02022 96 5PY 0.00004 0.00117 -0.00072 -0.00008 -0.00015 97 5PZ 0.00044 0.00109 0.00039 0.00021 -0.00380 98 6PX -0.00027 0.00370 -0.00045 -0.00036 0.00654 99 6PY -0.00008 0.00122 -0.00447 -0.00003 -0.00145 100 6PZ -0.00098 0.00447 -0.00034 0.00005 -0.00014 101 7D 0 0.00447 0.04359 0.00170 0.00309 -0.01450 102 7D+1 -0.02348 0.01656 -0.00295 -0.00788 -0.00607 103 7D-1 -0.00006 -0.00066 -0.03796 -0.00020 0.00010 104 7D+2 -0.00454 -0.00120 0.00256 0.00859 0.00836 105 7D-2 0.00001 -0.00301 -0.02519 0.00017 -0.00042 106 8D 0 0.00132 0.01197 0.00045 0.00077 -0.00148 107 8D+1 -0.00669 0.00440 -0.00089 -0.00225 -0.00060 108 8D-1 -0.00001 -0.00023 -0.01105 -0.00006 -0.00003 109 8D+2 -0.00126 0.00011 0.00067 0.00239 0.00106 110 8D-2 0.00000 -0.00091 -0.00759 0.00002 -0.00013 111 6 Ag 1S 0.00047 0.00698 0.00606 0.00070 0.00083 112 2S 0.00072 0.00442 -0.00279 -0.00496 -0.00494 113 3S 0.00010 -0.00347 -0.00755 -0.00362 -0.01527 114 4PX -0.00010 -0.00812 0.00030 -0.00036 -0.00375 115 4PY 0.00005 0.00115 -0.00164 -0.00049 -0.00651 116 4PZ -0.00041 0.00040 0.00173 -0.00068 -0.00322 117 5PX -0.00019 0.00467 0.00192 0.00096 0.00748 118 5PY -0.00015 0.00004 0.00011 0.00097 0.01221 119 5PZ 0.00042 -0.00110 -0.00248 0.00061 0.00634 120 6PX 0.00041 -0.00468 0.00162 0.00041 0.00382 121 6PY 0.00008 0.00511 -0.00012 0.00051 0.00287 122 6PZ -0.00016 -0.00188 0.00040 -0.00072 -0.00071 123 7D 0 -0.00797 0.01718 0.05056 -0.00632 -0.01031 124 7D+1 -0.01075 0.03183 0.00481 -0.00823 0.00612 125 7D-1 -0.01612 -0.02083 0.02828 -0.00808 0.00915 126 7D+2 -0.00457 0.00363 -0.00156 0.00171 -0.00273 127 7D-2 0.00799 -0.00041 -0.00530 -0.00310 0.00574 128 8D 0 -0.00228 0.00462 0.01464 -0.00170 -0.00131 129 8D+1 -0.00307 0.00936 0.00161 -0.00235 0.00077 130 8D-1 -0.00459 -0.00576 0.00839 -0.00231 0.00093 131 8D+2 -0.00128 0.00112 -0.00049 0.00052 -0.00067 132 8D-2 0.00224 -0.00003 -0.00147 -0.00082 0.00061 133 7 Ag 1S 0.00008 -0.00373 0.00539 0.00066 0.00068 134 2S 0.00049 -0.02272 -0.00444 -0.00558 -0.00571 135 3S -0.00106 -0.00324 -0.00668 -0.00010 -0.02536 136 4PX 0.00016 -0.00717 -0.00029 0.00048 0.00335 137 4PY 0.00008 -0.00397 -0.00344 -0.00068 -0.00762 138 4PZ -0.00038 -0.00033 0.00175 -0.00030 -0.00096 139 5PX -0.00034 0.00261 -0.00133 -0.00044 -0.00775 140 5PY 0.00003 0.00410 0.00113 0.00086 0.01612 141 5PZ 0.00038 -0.00090 -0.00099 0.00023 0.00211 142 6PX 0.00002 -0.00545 -0.00203 0.00039 -0.00156 143 6PY 0.00043 -0.00386 -0.00083 -0.00012 0.00681 144 6PZ -0.00083 0.00045 0.00205 0.00014 -0.00006 145 7D 0 -0.00265 -0.02823 0.04949 -0.00009 -0.01284 146 7D+1 0.00982 -0.02028 -0.02926 0.00921 -0.00159 147 7D-1 -0.01962 0.00066 0.01753 -0.00700 0.00294 148 7D+2 -0.00212 0.00595 -0.00543 -0.00370 -0.00512 149 7D-2 -0.00161 0.02101 0.00609 -0.00256 -0.00620 150 8D 0 -0.00069 -0.00796 0.01407 -0.00005 -0.00163 151 8D+1 0.00280 -0.00602 -0.00852 0.00265 -0.00023 152 8D-1 -0.00557 0.00009 0.00514 -0.00197 0.00031 153 8D+2 -0.00061 0.00142 -0.00140 -0.00107 -0.00093 154 8D-2 -0.00044 0.00593 0.00183 -0.00070 -0.00052 155 8 N 1S 0.00018 -0.01739 0.00264 -0.00015 -0.00014 156 2S -0.00049 0.03235 -0.00494 0.00061 -0.00058 157 3S -0.00067 0.02696 -0.00486 0.00176 0.00228 158 4PX -0.00057 -0.02097 -0.00211 0.00361 0.00169 159 4PY 0.00009 -0.00484 -0.01343 0.00172 0.00002 160 4PZ 0.00136 -0.00177 0.00360 0.00522 -0.00030 161 5PX -0.00103 0.00602 -0.00197 0.00214 0.00141 162 5PY -0.00002 -0.00117 -0.00547 0.00062 0.00003 163 5PZ -0.00039 0.00000 -0.00035 0.00010 0.00207 164 9 C 1S -0.00021 -0.00459 0.00022 0.00074 0.00021 165 2S 0.00058 0.00700 -0.00057 -0.00028 -0.00016 166 3S 0.00162 0.00436 0.00190 0.00099 -0.00354 167 4PX 0.00169 -0.01980 0.00467 -0.00335 -0.00113 168 4PY 0.00005 0.00359 -0.00264 0.00068 -0.00020 169 4PZ -0.00050 -0.03228 0.00030 -0.00622 0.00041 170 5PX -0.00043 -0.00892 -0.00029 0.00033 -0.00260 171 5PY 0.00018 0.00093 0.00101 0.00044 -0.00059 172 5PZ 0.00017 -0.00152 -0.00157 -0.00044 0.00094 173 10 C 1S 0.00021 -0.00071 0.00053 -0.00024 -0.00004 174 2S -0.00042 0.00101 -0.00002 0.00065 0.00020 175 3S -0.00109 -0.00320 -0.00033 0.00245 -0.00050 176 4PX -0.00126 0.02295 -0.00511 0.00366 0.00053 177 4PY 0.00025 0.00373 0.00414 0.00015 -0.00007 178 4PZ 0.00027 -0.01911 0.00478 0.00090 -0.00012 179 5PX -0.00085 0.00203 -0.00253 -0.00035 0.00060 180 5PY 0.00016 0.00379 0.00164 -0.00010 0.00042 181 5PZ -0.00022 -0.00503 0.00246 -0.00003 -0.00198 182 11 C 1S 0.00011 -0.00558 0.00159 0.00047 0.00008 183 2S -0.00011 0.00607 -0.00222 -0.00054 0.00013 184 3S -0.00017 0.00270 -0.00080 -0.00001 -0.00232 185 4PX -0.00014 0.00267 -0.00432 -0.00049 -0.00019 186 4PY 0.00001 0.00182 0.00078 0.00038 0.00013 187 4PZ 0.00027 -0.00237 0.00150 -0.00309 -0.00006 188 5PX 0.00011 -0.00413 0.00050 -0.00018 -0.00162 189 5PY -0.00009 0.00005 0.00087 -0.00005 -0.00022 190 5PZ -0.00024 -0.00256 -0.00076 -0.00197 -0.00003 191 12 C 1S 0.00003 -0.00044 0.00147 0.00049 0.00004 192 2S -0.00001 0.00040 -0.00179 -0.00061 0.00001 193 3S 0.00087 -0.00652 -0.00189 -0.00180 -0.00137 194 4PX 0.00049 0.00965 -0.00240 -0.00495 0.00012 195 4PY -0.00016 -0.00375 -0.00779 0.00133 0.00002 196 4PZ 0.00001 0.01271 -0.00447 -0.00196 0.00010 197 5PX 0.00055 0.00315 -0.00046 0.00068 0.00027 198 5PY -0.00008 -0.00142 -0.00217 0.00040 0.00034 199 5PZ -0.00003 0.00098 0.00071 -0.00046 0.00189 200 13 C 1S 0.00012 -0.00545 0.00110 0.00063 0.00003 201 2S -0.00037 0.00597 -0.00110 -0.00178 0.00016 202 3S -0.00155 0.00170 -0.00085 -0.00145 0.00091 203 4PX -0.00083 -0.00873 0.00205 0.00482 -0.00036 204 4PY -0.00015 -0.00633 -0.01436 0.00107 -0.00004 205 4PZ -0.00093 0.02837 -0.00369 -0.00913 0.00004 206 5PX 0.00092 -0.00715 -0.00028 -0.00049 -0.00126 207 5PY -0.00003 -0.00288 -0.00422 0.00043 -0.00031 208 5PZ -0.00021 0.00378 -0.00100 -0.00050 -0.00042 209 14 H 1S -0.00004 0.00388 0.00059 -0.00009 0.00015 210 2S -0.00001 0.00144 0.00054 -0.00019 -0.00064 211 15 H 1S 0.00045 -0.01463 0.00090 -0.00422 -0.00008 212 2S 0.00011 -0.00973 0.00160 -0.00406 0.00108 213 16 H 1S 0.00033 -0.01271 0.00292 -0.00005 -0.00008 214 2S 0.00046 -0.00877 0.00088 -0.00031 0.00084 215 17 H 1S -0.00013 -0.00650 0.00176 0.00118 -0.00003 216 2S -0.00008 -0.00355 0.00193 0.00076 0.00126 217 18 H 1S 0.00021 -0.01095 0.00213 0.00429 0.00000 218 2S 0.00026 -0.00571 0.00146 0.00354 0.00054 36 37 38 39 40 36 7D+1 0.75517 37 7D-1 -0.00016 0.75707 38 7D+2 0.00331 -0.00021 0.72393 39 7D-2 -0.00019 -0.00220 -0.00007 0.72809 40 8D 0 0.00003 0.00000 -0.00085 -0.00014 0.05476 41 8D+1 0.20659 0.00009 0.00083 -0.00005 0.00000 42 8D-1 0.00009 0.20636 -0.00006 -0.00068 0.00000 43 8D+2 0.00088 -0.00007 0.20095 0.00003 -0.00037 44 8D-2 -0.00005 -0.00097 0.00004 0.20186 -0.00007 45 3 Ag 1S 0.00017 0.00025 -0.00024 -0.00124 -0.00090 46 2S 0.00099 0.00454 -0.02141 0.03969 -0.00322 47 3S -0.01064 -0.01470 -0.01867 0.03357 -0.00554 48 4PX -0.00025 0.00056 0.01564 -0.00360 0.00077 49 4PY 0.00079 0.00067 0.00052 -0.01735 0.00143 50 4PZ 0.00450 0.00758 -0.00014 0.00086 -0.00011 51 5PX -0.00190 -0.00056 -0.02270 0.01277 -0.00241 52 5PY -0.00294 -0.00509 -0.00718 0.02873 -0.00418 53 5PZ -0.00913 -0.01736 0.00029 -0.00066 0.00040 54 6PX -0.00097 -0.00324 0.00990 -0.01194 -0.00055 55 6PY -0.00267 -0.00180 -0.00573 0.00519 -0.00125 56 6PZ 0.00086 0.00378 -0.00158 -0.00052 -0.00001 57 7D 0 -0.00136 -0.00233 -0.00361 0.00815 -0.00070 58 7D+1 0.00148 0.01726 0.00068 0.00142 0.00020 59 7D-1 0.01696 0.01974 -0.00078 0.00162 0.00006 60 7D+2 -0.00191 -0.00011 0.02529 0.02626 0.00021 61 7D-2 0.00032 0.00209 0.02608 -0.01226 -0.00134 62 8D 0 0.00006 -0.00010 0.00061 -0.00014 0.00029 63 8D+1 -0.00101 0.00223 -0.00003 0.00083 0.00012 64 8D-1 0.00282 0.00160 -0.00025 0.00056 0.00009 65 8D+2 -0.00070 0.00068 0.00757 0.00638 0.00010 66 8D-2 -0.00039 0.00011 0.00618 -0.00203 -0.00063 67 4 Ag 1S -0.00012 0.00017 -0.00038 0.00122 -0.00077 68 2S 0.00537 -0.00505 -0.02630 -0.03647 -0.00196 69 3S 0.01697 -0.02695 -0.01701 -0.01532 -0.00395 70 4PX 0.00137 -0.00311 -0.01338 -0.00249 -0.00062 71 4PY -0.00301 0.00435 0.00136 0.01570 0.00094 72 4PZ -0.00346 0.00569 -0.00150 -0.00357 -0.00059 73 5PX -0.00449 0.00677 0.01681 0.01141 0.00205 74 5PY 0.00783 -0.01344 -0.00993 -0.02322 -0.00301 75 5PZ 0.00670 -0.01223 0.00411 0.00633 0.00176 76 6PX 0.00084 0.00569 -0.00142 -0.00998 0.00036 77 6PY 0.00336 -0.00153 0.00149 -0.00258 -0.00091 78 6PZ -0.00011 0.00211 0.00064 0.00099 -0.00032 79 7D 0 0.00619 -0.01013 -0.00358 -0.00590 -0.00035 80 7D+1 0.00070 -0.01340 0.00880 0.00069 0.00055 81 7D-1 -0.01356 0.01499 0.00029 -0.01063 -0.00077 82 7D+2 0.00620 -0.00255 0.02024 -0.02433 0.00078 83 7D-2 0.00353 -0.01015 -0.02281 -0.01060 0.00164 84 8D 0 0.00057 -0.00046 0.00045 0.00018 0.00018 85 8D+1 -0.00095 -0.00151 0.00175 -0.00066 -0.00009 86 8D-1 -0.00238 0.00138 0.00148 -0.00142 0.00021 87 8D+2 0.00062 0.00002 0.00691 -0.00629 0.00023 88 8D-2 0.00040 -0.00123 -0.00535 -0.00129 0.00068 89 5 Ag 1S -0.00026 -0.00001 -0.00163 -0.00030 -0.00092 90 2S -0.01000 0.00064 0.04563 -0.00236 -0.00375 91 3S -0.01032 0.00052 0.03650 -0.00726 -0.00710 92 4PX -0.00359 0.00008 0.02230 -0.00104 -0.00224 93 4PY 0.00002 0.00065 -0.00113 -0.01623 0.00004 94 4PZ -0.01112 0.00018 -0.00154 0.00004 0.00038 95 5PX 0.00746 -0.00036 -0.03812 0.00340 0.00581 96 5PY 0.00001 -0.00565 0.00092 0.02017 -0.00002 97 5PZ 0.02246 -0.00073 0.00412 -0.00038 -0.00105 98 6PX 0.00095 0.00023 -0.00060 0.00064 0.00163 99 6PY -0.00066 0.00658 0.00286 -0.01905 -0.00042 100 6PZ -0.00444 0.00065 0.00030 -0.00030 0.00016 101 7D 0 -0.00554 0.00003 0.00906 -0.00009 -0.00088 102 7D+1 0.03516 -0.00073 0.00412 -0.00032 -0.00105 103 7D-1 -0.00072 -0.01028 -0.00064 -0.00761 0.00002 104 7D+2 0.00608 -0.00023 -0.03047 0.00275 -0.00255 105 7D-2 -0.00024 -0.00241 0.00263 0.04086 -0.00017 106 8D 0 -0.00054 -0.00009 -0.00003 0.00017 0.00043 107 8D+1 0.00432 0.00001 -0.00060 0.00007 0.00000 108 8D-1 -0.00014 -0.00273 -0.00024 -0.00169 -0.00001 109 8D+2 0.00132 -0.00007 -0.00752 0.00043 -0.00101 110 8D-2 0.00000 0.00080 0.00051 0.00988 -0.00005 111 6 Ag 1S -0.00008 -0.00017 -0.00039 -0.00140 -0.00082 112 2S 0.00550 0.00428 -0.02102 0.03944 -0.00217 113 3S 0.01754 0.02417 -0.01623 0.02341 -0.00388 114 4PX 0.00168 0.00307 -0.01446 0.00466 -0.00082 115 4PY 0.00302 0.00401 0.00102 0.01702 -0.00117 116 4PZ -0.00436 -0.00646 -0.00099 0.00356 -0.00061 117 5PX -0.00526 -0.00621 0.01942 -0.01456 0.00233 118 5PY -0.00770 -0.01229 0.00633 -0.02593 0.00331 119 5PZ 0.00842 0.01360 0.00317 -0.00637 0.00172 120 6PX 0.00140 -0.00660 -0.00686 0.00961 0.00078 121 6PY -0.00383 -0.00014 0.00310 -0.00428 0.00075 122 6PZ -0.00034 -0.00238 0.00115 -0.00103 -0.00041 123 7D 0 0.00634 0.00942 -0.00335 0.00672 -0.00056 124 7D+1 0.00231 0.01593 0.00810 -0.00196 0.00063 125 7D-1 0.01600 0.01557 -0.00168 -0.00988 0.00082 126 7D+2 0.00557 0.00133 0.02578 0.02261 0.00072 127 7D-2 -0.00437 -0.00956 0.02106 -0.01602 -0.00184 128 8D 0 0.00057 0.00046 0.00061 -0.00040 0.00024 129 8D+1 -0.00086 0.00198 0.00143 0.00031 -0.00007 130 8D-1 0.00284 0.00133 -0.00154 -0.00119 -0.00019 131 8D+2 0.00052 -0.00014 0.00771 0.00565 0.00020 132 8D-2 -0.00052 -0.00117 0.00458 -0.00270 -0.00076 133 7 Ag 1S 0.00015 -0.00039 0.00037 0.00074 -0.00088 134 2S 0.00084 -0.00412 -0.02525 -0.03708 -0.00294 135 3S -0.01201 0.01714 -0.01748 -0.03389 -0.00646 136 4PX -0.00035 -0.00085 0.01538 -0.00013 0.00066 137 4PY -0.00097 0.00119 -0.00445 -0.01702 -0.00147 138 4PZ 0.00380 -0.00776 -0.00046 -0.00112 -0.00017 139 5PX -0.00201 0.00142 -0.02020 -0.00810 -0.00212 140 5PY 0.00345 -0.00621 0.01400 0.02935 0.00449 141 5PZ -0.00823 0.01738 0.00095 0.00142 0.00058 142 6PX -0.00048 0.00217 0.00304 0.00983 -0.00045 143 6PY 0.00326 -0.00306 0.00095 0.00458 0.00144 144 6PZ 0.00112 -0.00339 -0.00191 0.00020 0.00004 145 7D 0 -0.00171 0.00347 -0.00518 -0.00727 -0.00071 146 7D+1 -0.00101 -0.01558 -0.00026 -0.00109 0.00008 147 7D-1 -0.01518 0.02202 0.00116 0.00248 -0.00004 148 7D+2 -0.00260 0.00091 0.01681 -0.03076 0.00093 149 7D-2 -0.00003 0.00306 -0.02994 -0.00362 0.00092 150 8D 0 -0.00006 0.00012 0.00076 0.00029 0.00030 151 8D+1 -0.00144 -0.00214 -0.00022 -0.00055 0.00008 152 8D-1 -0.00233 0.00191 0.00024 0.00065 -0.00015 153 8D+2 -0.00074 -0.00052 0.00565 -0.00764 0.00037 154 8D-2 0.00063 0.00041 -0.00749 0.00073 0.00056 155 8 N 1S -0.00004 -0.00001 0.00216 -0.00004 -0.00069 156 2S -0.00038 0.00003 -0.00354 -0.00015 0.00145 157 3S 0.00141 -0.00003 -0.01110 0.00118 0.00247 158 4PX 0.00026 0.00001 -0.01201 -0.00038 0.00257 159 4PY 0.00010 -0.00001 0.00025 0.00171 0.00010 160 4PZ 0.00170 -0.00002 0.00044 0.00016 0.00022 161 5PX 0.00183 -0.00004 -0.01294 -0.00073 0.00199 162 5PY -0.00009 0.00034 -0.00002 -0.00098 0.00007 163 5PZ -0.01417 0.00005 -0.00214 0.00014 0.00049 164 9 C 1S -0.00056 0.00003 -0.00035 0.00022 -0.00001 165 2S 0.00144 0.00004 0.00028 -0.00052 -0.00007 166 3S 0.01206 -0.00096 0.00165 -0.00100 -0.00095 167 4PX 0.00196 0.00001 0.00221 0.00053 -0.00004 168 4PY -0.00004 0.00023 0.00036 0.00555 0.00010 169 4PZ -0.00101 0.00005 -0.00274 -0.00016 0.00014 170 5PX 0.00734 0.00025 0.00756 0.00054 -0.00083 171 5PY 0.00050 -0.00064 0.00070 0.00247 -0.00012 172 5PZ -0.00503 -0.00051 -0.00113 0.00238 0.00016 173 10 C 1S 0.00025 -0.00001 0.00031 -0.00006 -0.00005 174 2S -0.00066 0.00002 -0.00094 -0.00001 0.00017 175 3S -0.00112 0.00021 0.00182 0.00058 0.00000 176 4PX -0.00123 0.00005 -0.00241 0.00021 0.00035 177 4PY 0.00037 0.00002 0.00047 -0.00027 0.00001 178 4PZ -0.00014 -0.00001 0.00029 -0.00003 -0.00052 179 5PX 0.00176 0.00083 -0.00090 0.00031 0.00046 180 5PY -0.00072 0.00026 -0.00092 -0.00025 0.00015 181 5PZ 0.00371 0.00045 0.00320 -0.00272 -0.00051 182 11 C 1S 0.00002 0.00000 0.00006 0.00002 -0.00019 183 2S 0.00007 -0.00003 -0.00058 0.00002 0.00035 184 3S -0.00077 0.00048 0.00180 -0.00126 -0.00022 185 4PX -0.00006 0.00002 -0.00003 0.00008 0.00052 186 4PY 0.00013 -0.00021 -0.00037 -0.00413 0.00000 187 4PZ 0.00034 0.00003 0.00015 0.00060 0.00001 188 5PX -0.00008 -0.00030 0.00241 -0.00031 -0.00064 189 5PY 0.00099 -0.00021 0.00027 -0.00273 -0.00007 190 5PZ 0.00332 0.00056 0.00036 0.00022 0.00003 191 12 C 1S -0.00022 0.00000 0.00024 -0.00001 -0.00011 192 2S 0.00083 -0.00002 -0.00076 0.00001 0.00027 193 3S -0.00299 0.00015 0.00267 0.00007 -0.00003 194 4PX 0.00116 -0.00001 -0.00197 -0.00002 0.00045 195 4PY -0.00021 0.00010 -0.00018 0.00005 -0.00009 196 4PZ 0.00005 -0.00001 -0.00026 0.00003 0.00046 197 5PX -0.00281 -0.00030 -0.00095 0.00004 0.00034 198 5PY 0.00027 0.00007 -0.00039 -0.00042 0.00004 199 5PZ 0.00497 0.00012 -0.00165 -0.00043 0.00045 200 13 C 1S 0.00054 -0.00001 -0.00020 0.00002 0.00000 201 2S -0.00151 -0.00001 0.00000 -0.00009 -0.00012 202 3S -0.01021 0.00032 -0.00252 -0.00035 -0.00002 203 4PX -0.00239 0.00004 0.00126 -0.00011 -0.00029 204 4PY -0.00017 0.00030 0.00066 0.00508 -0.00015 205 4PZ -0.00100 0.00004 0.00227 -0.00027 -0.00026 206 5PX -0.01138 -0.00026 0.00543 -0.00033 -0.00055 207 5PY -0.00051 -0.00023 0.00013 0.00235 -0.00014 208 5PZ -0.00497 -0.00016 -0.00072 0.00019 0.00002 209 14 H 1S 0.00001 0.00001 -0.00033 0.00006 -0.00007 210 2S -0.00003 -0.00019 0.00079 0.00002 -0.00041 211 15 H 1S 0.00035 0.00000 0.00070 0.00038 -0.00013 212 2S -0.00120 0.00039 -0.00138 -0.00118 0.00007 213 16 H 1S 0.00010 -0.00001 0.00079 -0.00002 -0.00028 214 2S -0.00031 -0.00001 -0.00061 0.00158 -0.00006 215 17 H 1S -0.00012 0.00001 0.00070 0.00007 -0.00025 216 2S 0.00130 0.00001 -0.00053 -0.00004 0.00001 217 18 H 1S -0.00031 -0.00002 0.00067 0.00000 -0.00018 218 2S 0.00200 0.00008 -0.00103 0.00068 -0.00006 41 42 43 44 45 41 8D+1 0.05668 42 8D-1 0.00006 0.05640 43 8D+2 0.00021 -0.00002 0.05603 44 8D-2 -0.00002 -0.00028 0.00003 0.05614 45 3 Ag 1S -0.00001 -0.00014 -0.00128 0.00199 0.98747 46 2S 0.00028 0.00157 -0.00516 0.01075 -0.01242 47 3S -0.00299 -0.00430 -0.00504 0.00935 0.00039 48 4PX 0.00008 0.00007 0.00299 0.00000 -0.00010 49 4PY 0.00017 0.00015 -0.00065 -0.00290 -0.00119 50 4PZ 0.00100 0.00162 0.00003 0.00010 -0.00003 51 5PX -0.00063 -0.00007 -0.00605 0.00345 -0.00281 52 5PY -0.00079 -0.00148 -0.00186 0.00783 -0.00881 53 5PZ -0.00252 -0.00480 0.00010 -0.00016 -0.00043 54 6PX -0.00027 -0.00100 0.00293 -0.00340 -0.00031 55 6PY -0.00077 -0.00050 -0.00161 0.00137 0.00166 56 6PZ 0.00034 0.00113 -0.00049 -0.00014 0.00075 57 7D 0 -0.00022 -0.00011 0.00079 -0.00012 -0.00106 58 7D+1 -0.00103 0.00196 0.00019 0.00035 0.00006 59 7D-1 0.00215 0.00098 -0.00008 0.00025 0.00006 60 7D+2 -0.00073 0.00073 0.00794 0.00540 0.00059 61 7D-2 -0.00023 -0.00019 0.00460 0.00033 -0.00066 62 8D 0 0.00006 0.00011 0.00065 -0.00067 0.00275 63 8D+1 -0.00068 -0.00018 0.00000 0.00022 -0.00021 64 8D-1 0.00006 -0.00082 -0.00004 0.00010 0.00003 65 8D+2 -0.00025 0.00041 0.00233 0.00124 0.00102 66 8D-2 -0.00019 -0.00019 0.00095 0.00045 -0.00034 67 4 Ag 1S 0.00035 -0.00075 -0.00124 -0.00162 0.00028 68 2S 0.00123 -0.00100 -0.00699 -0.01021 0.00073 69 3S 0.00466 -0.00761 -0.00437 -0.00415 -0.00328 70 4PX 0.00013 -0.00055 -0.00249 0.00021 0.00057 71 4PY -0.00056 0.00061 -0.00034 0.00259 0.00000 72 4PZ -0.00081 0.00134 -0.00019 -0.00057 0.00005 73 5PX -0.00121 0.00178 0.00425 0.00314 -0.00355 74 5PY 0.00213 -0.00369 -0.00270 -0.00627 -0.00152 75 5PZ 0.00188 -0.00342 0.00114 0.00176 0.00013 76 6PX 0.00024 0.00165 -0.00046 -0.00289 0.00196 77 6PY 0.00092 -0.00043 0.00056 -0.00062 -0.00058 78 6PZ -0.00012 0.00065 0.00019 0.00026 -0.00049 79 7D 0 0.00046 -0.00034 0.00043 0.00022 0.00020 80 7D+1 -0.00112 -0.00137 0.00094 -0.00092 0.00010 81 7D-1 -0.00155 0.00078 0.00126 -0.00105 0.00003 82 7D+2 0.00056 0.00012 0.00649 -0.00513 -0.00026 83 7D-2 0.00040 -0.00082 -0.00405 0.00126 0.00162 84 8D 0 -0.00019 0.00055 0.00050 0.00054 -0.00083 85 8D+1 -0.00062 0.00025 0.00006 -0.00049 0.00048 86 8D-1 -0.00003 -0.00057 0.00074 0.00013 0.00016 87 8D+2 -0.00016 0.00022 0.00215 -0.00129 0.00196 88 8D-2 -0.00004 0.00021 -0.00085 0.00079 0.00024 89 5 Ag 1S -0.00037 0.00001 0.00250 -0.00019 0.00131 90 2S -0.00311 0.00016 0.01265 -0.00062 -0.00042 91 3S -0.00300 0.00011 0.01012 -0.00200 0.00193 92 4PX -0.00067 0.00002 0.00398 -0.00014 -0.00044 93 4PY 0.00001 0.00034 -0.00037 -0.00363 0.00009 94 4PZ -0.00244 0.00003 -0.00028 0.00000 0.00004 95 5PX 0.00209 -0.00010 -0.01045 0.00093 -0.00140 96 5PY 0.00000 -0.00177 0.00029 0.00542 -0.00137 97 5PZ 0.00622 -0.00019 0.00115 -0.00010 0.00030 98 6PX 0.00027 0.00008 -0.00013 0.00018 -0.00055 99 6PY -0.00017 0.00203 0.00081 -0.00546 0.00150 100 6PZ -0.00132 0.00019 0.00002 -0.00008 0.00070 101 7D 0 -0.00036 -0.00006 -0.00046 0.00013 -0.00018 102 7D+1 0.00356 -0.00008 -0.00032 0.00003 -0.00026 103 7D-1 -0.00021 -0.00243 -0.00028 -0.00265 0.00021 104 7D+2 0.00167 -0.00018 -0.00343 0.00091 -0.00035 105 7D-2 -0.00002 0.00045 0.00078 0.01079 -0.00110 106 8D 0 0.00019 -0.00004 -0.00078 0.00009 -0.00035 107 8D+1 -0.00054 0.00004 -0.00056 0.00005 -0.00024 108 8D-1 -0.00004 -0.00063 -0.00010 -0.00063 -0.00016 109 8D+2 0.00037 -0.00005 -0.00074 0.00016 0.00013 110 8D-2 0.00001 0.00054 0.00017 0.00257 -0.00009 111 6 Ag 1S 0.00037 0.00068 -0.00112 0.00176 0.00115 112 2S 0.00119 0.00080 -0.00507 0.01110 -0.00143 113 3S 0.00483 0.00686 -0.00408 0.00636 0.00164 114 4PX 0.00022 0.00055 -0.00269 0.00029 -0.00017 115 4PY 0.00057 0.00062 0.00070 0.00294 -0.00016 116 4PZ -0.00100 -0.00149 -0.00010 0.00060 -0.00003 117 5PX -0.00144 -0.00161 0.00483 -0.00400 -0.00060 118 5PY -0.00208 -0.00339 0.00175 -0.00700 -0.00073 119 5PZ 0.00236 0.00379 0.00087 -0.00176 -0.00018 120 6PX 0.00038 -0.00194 -0.00198 0.00280 -0.00106 121 6PY -0.00108 -0.00005 0.00078 -0.00106 0.00011 122 6PZ -0.00019 -0.00072 0.00035 -0.00027 -0.00077 123 7D 0 0.00057 0.00046 0.00037 -0.00019 -0.00074 124 7D+1 -0.00100 0.00189 0.00106 0.00070 0.00004 125 7D-1 0.00205 0.00093 -0.00147 -0.00109 0.00047 126 7D+2 0.00057 -0.00030 0.00794 0.00493 0.00011 127 7D-2 -0.00058 -0.00083 0.00386 0.00026 -0.00003 128 8D 0 -0.00017 -0.00046 0.00051 -0.00065 -0.00013 129 8D+1 -0.00069 -0.00017 0.00006 0.00043 -0.00003 130 8D-1 0.00010 -0.00059 -0.00070 0.00013 0.00010 131 8D+2 -0.00014 -0.00022 0.00234 0.00119 0.00019 132 8D-2 0.00002 0.00017 0.00071 0.00054 -0.00021 133 7 Ag 1S 0.00000 0.00017 -0.00157 -0.00186 0.00130 134 2S 0.00016 -0.00139 -0.00570 -0.01007 -0.00062 135 3S -0.00341 0.00498 -0.00465 -0.00947 0.00367 136 4PX 0.00004 -0.00012 0.00300 -0.00059 0.00021 137 4PY -0.00021 0.00025 -0.00005 -0.00286 -0.00036 138 4PZ 0.00082 -0.00168 -0.00004 -0.00014 0.00002 139 5PX -0.00067 0.00030 -0.00529 -0.00217 -0.00090 140 5PY 0.00095 -0.00178 0.00371 0.00801 -0.00241 141 5PZ -0.00227 0.00481 0.00028 0.00037 -0.00020 142 6PX -0.00007 0.00070 0.00085 0.00274 0.00079 143 6PY 0.00093 -0.00085 0.00025 0.00119 -0.00086 144 6PZ 0.00041 -0.00105 -0.00058 0.00005 0.00020 145 7D 0 -0.00030 0.00016 0.00061 0.00025 -0.00050 146 7D+1 -0.00134 -0.00204 0.00005 -0.00012 0.00018 147 7D-1 -0.00178 0.00109 -0.00014 0.00040 0.00017 148 7D+2 -0.00072 -0.00082 0.00703 -0.00605 0.00101 149 7D-2 0.00041 0.00015 -0.00531 0.00157 -0.00010 150 8D 0 0.00003 -0.00018 0.00075 0.00069 -0.00052 151 8D+1 -0.00068 0.00005 -0.00002 -0.00011 -0.00002 152 8D-1 0.00004 -0.00088 -0.00006 0.00010 0.00009 153 8D+2 -0.00021 -0.00045 0.00221 -0.00142 -0.00022 154 8D-2 0.00029 -0.00008 -0.00123 0.00089 -0.00003 155 8 N 1S -0.00015 0.00001 0.00129 -0.00002 0.00011 156 2S 0.00031 -0.00001 -0.00297 0.00002 -0.00029 157 3S 0.00078 -0.00004 -0.00547 0.00040 -0.00004 158 4PX 0.00068 -0.00003 -0.00717 0.00000 -0.00052 159 4PY 0.00002 -0.00005 -0.00016 0.00038 0.00014 160 4PZ -0.00103 0.00003 -0.00032 0.00009 -0.00011 161 5PX 0.00091 -0.00004 -0.00583 -0.00014 0.00072 162 5PY -0.00001 0.00008 -0.00012 -0.00031 0.00060 163 5PZ -0.00358 0.00000 -0.00048 0.00002 -0.00007 164 9 C 1S -0.00004 0.00000 -0.00010 0.00008 -0.00004 165 2S 0.00009 0.00003 0.00025 -0.00018 -0.00009 166 3S 0.00236 -0.00025 0.00065 -0.00027 0.00091 167 4PX -0.00053 0.00002 0.00060 0.00015 0.00045 168 4PY 0.00000 0.00009 -0.00021 0.00138 0.00007 169 4PZ 0.00045 0.00000 -0.00107 -0.00010 0.00021 170 5PX 0.00203 0.00008 0.00190 0.00014 -0.00019 171 5PY 0.00004 -0.00017 0.00013 0.00062 0.00049 172 5PZ -0.00122 -0.00015 -0.00012 0.00062 -0.00046 173 10 C 1S -0.00010 0.00000 0.00036 -0.00001 0.00012 174 2S 0.00013 0.00000 -0.00067 0.00001 -0.00011 175 3S 0.00026 0.00005 -0.00026 0.00019 -0.00047 176 4PX 0.00039 0.00002 -0.00116 0.00000 -0.00044 177 4PY -0.00005 0.00006 0.00009 -0.00012 -0.00016 178 4PZ -0.00003 0.00002 0.00066 -0.00003 -0.00010 179 5PX 0.00086 0.00024 -0.00079 0.00007 -0.00076 180 5PY -0.00024 0.00009 -0.00023 -0.00009 -0.00051 181 5PZ 0.00096 0.00013 0.00074 -0.00071 0.00049 182 11 C 1S -0.00003 0.00001 0.00031 0.00001 -0.00002 183 2S 0.00005 -0.00002 -0.00053 0.00000 0.00007 184 3S -0.00014 0.00013 -0.00006 -0.00035 -0.00002 185 4PX 0.00011 -0.00001 -0.00091 0.00003 0.00014 186 4PY -0.00001 -0.00004 -0.00007 -0.00110 -0.00046 187 4PZ -0.00015 -0.00001 -0.00001 0.00024 0.00022 188 5PX -0.00010 -0.00008 0.00092 -0.00009 0.00055 189 5PY 0.00027 -0.00006 0.00006 -0.00072 0.00008 190 5PZ 0.00095 0.00016 0.00010 0.00005 -0.00031 191 12 C 1S 0.00006 0.00000 0.00038 0.00000 0.00007 192 2S 0.00000 0.00000 -0.00074 0.00000 -0.00007 193 3S -0.00111 0.00005 -0.00021 0.00002 -0.00068 194 4PX -0.00028 0.00000 -0.00135 0.00005 -0.00009 195 4PY 0.00002 0.00003 0.00004 0.00000 -0.00017 196 4PZ 0.00011 0.00000 -0.00063 -0.00004 0.00007 197 5PX -0.00094 -0.00009 -0.00084 0.00004 -0.00003 198 5PY 0.00009 0.00002 -0.00004 -0.00012 -0.00050 199 5PZ 0.00123 0.00004 -0.00035 -0.00011 0.00015 200 13 C 1S 0.00012 0.00000 -0.00013 0.00002 -0.00005 201 2S -0.00028 -0.00001 0.00031 -0.00004 0.00012 202 3S -0.00209 0.00006 -0.00005 -0.00014 0.00047 203 4PX 0.00038 0.00000 0.00093 -0.00008 0.00016 204 4PY 0.00007 0.00006 0.00032 0.00130 0.00008 205 4PZ 0.00043 0.00000 0.00137 -0.00010 0.00011 206 5PX -0.00315 -0.00008 0.00137 -0.00010 -0.00009 207 5PY -0.00011 -0.00007 0.00008 0.00060 0.00044 208 5PZ -0.00109 -0.00005 -0.00033 0.00004 0.00012 209 14 H 1S -0.00003 0.00000 0.00012 0.00001 -0.00008 210 2S -0.00006 -0.00005 0.00053 0.00000 0.00022 211 15 H 1S 0.00002 0.00001 0.00040 0.00005 0.00024 212 2S -0.00029 0.00011 0.00002 -0.00034 0.00060 213 16 H 1S -0.00007 0.00000 0.00051 0.00000 0.00006 214 2S -0.00021 0.00001 0.00026 0.00041 -0.00039 215 17 H 1S 0.00000 0.00000 0.00051 0.00003 -0.00002 216 2S 0.00035 0.00000 0.00032 0.00000 0.00016 217 18 H 1S -0.00017 0.00000 0.00043 -0.00002 0.00010 218 2S 0.00041 0.00004 0.00009 0.00017 0.00004 46 47 48 49 50 46 2S 0.18759 47 3S 0.04593 0.04703 48 4PX -0.01104 -0.00534 1.00071 49 4PY -0.02015 -0.01181 0.00012 1.00083 50 4PZ -0.00135 -0.00189 0.00015 0.00007 0.99820 51 5PX 0.01587 0.00712 -0.00365 0.00048 -0.00064 52 5PY 0.01436 0.01288 0.00143 -0.00274 -0.00027 53 5PZ 0.00208 0.00210 -0.00056 -0.00015 0.00506 54 6PX -0.00161 0.00133 0.00253 0.00034 -0.00002 55 6PY -0.00633 0.00645 -0.00164 -0.00125 -0.00034 56 6PZ -0.00350 -0.00086 0.00043 0.00026 -0.00145 57 7D 0 0.02694 0.10328 -0.00024 0.00015 -0.00015 58 7D+1 -0.00281 0.00521 -0.00035 0.00045 -0.00047 59 7D-1 0.00065 0.00389 0.00020 -0.00006 0.00020 60 7D+2 0.00392 0.00621 -0.00050 0.00014 -0.00023 61 7D-2 -0.00472 0.02155 0.00008 -0.00116 0.00032 62 8D 0 0.00499 0.02697 0.00043 0.00071 0.00009 63 8D+1 -0.00052 0.00192 -0.00034 0.00013 0.00004 64 8D-1 0.00009 0.00113 0.00010 0.00000 0.00090 65 8D+2 0.00021 0.00156 -0.00078 -0.00003 -0.00013 66 8D-2 -0.00116 0.00604 0.00006 -0.00008 0.00009 67 4 Ag 1S 0.00042 -0.00260 -0.00050 -0.00001 -0.00006 68 2S 0.09593 0.01625 -0.01523 -0.00222 -0.00104 69 3S 0.02237 -0.00856 -0.00214 -0.00204 0.00002 70 4PX 0.01829 0.00274 0.00040 -0.00175 0.00009 71 4PY -0.00152 -0.00016 0.00138 -0.00056 0.00011 72 4PZ 0.00218 -0.00076 -0.00028 -0.00004 -0.00019 73 5PX -0.02975 -0.00172 -0.00231 0.00257 -0.00020 74 5PY -0.00451 -0.00073 -0.00241 0.00039 -0.00020 75 5PZ -0.00155 0.00202 0.00032 0.00010 -0.00018 76 6PX -0.00027 0.00236 0.00169 -0.00042 0.00023 77 6PY -0.00005 -0.00181 0.00197 -0.00065 0.00022 78 6PZ 0.00590 0.00183 -0.00056 -0.00045 0.00039 79 7D 0 -0.00724 -0.04695 0.00755 -0.00047 0.00271 80 7D+1 0.00384 -0.00074 -0.00521 0.00059 0.00704 81 7D-1 0.00341 0.01083 -0.00097 0.00176 -0.00012 82 7D+2 0.01744 0.05449 -0.01701 0.00318 -0.00320 83 7D-2 0.01528 0.02741 0.00064 0.00832 -0.00006 84 8D 0 -0.00277 -0.01285 0.00129 -0.00018 0.00060 85 8D+1 0.00049 -0.00061 -0.00087 0.00018 0.00173 86 8D-1 0.00041 0.00322 -0.00008 0.00043 -0.00005 87 8D+2 0.00335 0.01467 -0.00252 0.00087 -0.00055 88 8D-2 0.00548 0.00764 0.00008 0.00177 -0.00002 89 5 Ag 1S -0.00126 0.00056 0.00028 0.00055 -0.00001 90 2S -0.03449 -0.00037 -0.00930 0.00645 -0.00047 91 3S 0.00198 0.00586 0.00302 0.00185 0.00002 92 4PX 0.00243 -0.00144 -0.00050 -0.00069 -0.00003 93 4PY 0.01299 -0.00031 -0.00121 0.00027 -0.00021 94 4PZ 0.00010 0.00051 0.00028 -0.00011 -0.00008 95 5PX -0.00537 0.00072 -0.00148 0.00072 -0.00008 96 5PY -0.02134 -0.00549 0.00097 -0.00054 0.00019 97 5PZ 0.00030 0.00062 0.00014 0.00024 0.00026 98 6PX -0.00935 -0.00394 -0.00125 0.00131 0.00008 99 6PY -0.01100 -0.00577 0.00243 0.00097 0.00056 100 6PZ -0.00338 -0.00072 0.00008 0.00068 0.00008 101 7D 0 0.00372 0.01602 0.00025 -0.00054 -0.00037 102 7D+1 0.00051 0.00316 0.00013 -0.00011 0.00080 103 7D-1 0.00813 -0.01720 -0.00053 0.00061 0.00007 104 7D+2 -0.00575 0.01291 -0.00235 0.00159 -0.00014 105 7D-2 -0.01797 -0.02387 -0.00067 -0.00201 0.00016 106 8D 0 0.00261 0.00457 -0.00007 -0.00041 -0.00007 107 8D+1 0.00087 0.00106 -0.00013 -0.00017 0.00012 108 8D-1 0.00294 -0.00487 -0.00030 0.00001 -0.00003 109 8D+2 -0.00333 0.00312 -0.00045 0.00066 0.00002 110 8D-2 -0.00676 -0.00734 0.00033 -0.00048 0.00014 111 6 Ag 1S -0.00173 0.00400 0.00017 0.00025 0.00006 112 2S -0.08246 -0.01267 0.00075 0.00034 0.00079 113 3S -0.00157 -0.00236 -0.00012 -0.00069 0.00127 114 4PX 0.00124 0.00018 0.00059 -0.00145 0.00010 115 4PY -0.00033 0.00006 -0.00113 -0.00023 0.00006 116 4PZ -0.00134 0.00145 -0.00011 -0.00009 -0.00009 117 5PX -0.00505 -0.00087 -0.00071 0.00286 -0.00037 118 5PY -0.00481 -0.00196 0.00224 0.00070 -0.00046 119 5PZ 0.00100 -0.00159 0.00020 0.00022 0.00020 120 6PX 0.00290 0.00350 -0.00129 -0.00097 -0.00046 121 6PY -0.01242 -0.00356 0.00090 0.00144 0.00011 122 6PZ 0.00069 0.00007 0.00010 -0.00052 -0.00001 123 7D 0 0.00288 0.01551 -0.00084 -0.00137 0.00044 124 7D+1 -0.00274 0.01530 0.00008 0.00072 0.00044 125 7D-1 0.00103 0.00851 0.00064 0.00046 0.00059 126 7D+2 0.00452 -0.00239 -0.00184 0.00068 0.00002 127 7D-2 -0.01996 -0.00040 0.00068 0.00250 -0.00034 128 8D 0 0.00269 0.00483 -0.00008 -0.00017 -0.00003 129 8D+1 -0.00105 0.00456 -0.00016 0.00015 0.00003 130 8D-1 -0.00082 0.00242 0.00021 -0.00006 0.00009 131 8D+2 0.00228 -0.00053 -0.00061 0.00043 -0.00007 132 8D-2 -0.00582 -0.00004 -0.00023 0.00029 0.00004 133 7 Ag 1S -0.00040 0.00414 0.00024 0.00032 0.00002 134 2S -0.01790 -0.00541 0.00838 -0.00838 0.00042 135 3S -0.00500 0.00049 0.00197 0.00296 0.00042 136 4PX 0.00932 0.00119 0.00062 -0.00029 -0.00009 137 4PY 0.00781 -0.00367 0.00015 -0.00125 -0.00004 138 4PZ 0.00038 0.00053 -0.00007 0.00003 -0.00013 139 5PX -0.01858 -0.00561 -0.00062 0.00086 0.00014 140 5PY -0.01480 -0.00198 0.00061 -0.00048 -0.00001 141 5PZ -0.00062 -0.00049 0.00013 -0.00006 0.00037 142 6PX 0.00167 0.00398 -0.00113 -0.00107 -0.00007 143 6PY -0.00204 -0.00096 0.00024 -0.00131 -0.00012 144 6PZ -0.00060 0.00061 -0.00007 0.00013 -0.00006 145 7D 0 0.00382 0.00983 -0.00002 -0.00044 0.00003 146 7D+1 0.00192 -0.02068 -0.00016 0.00006 0.00002 147 7D-1 0.00059 0.00442 0.00022 -0.00004 0.00092 148 7D+2 0.02270 0.00165 -0.00086 0.00182 -0.00021 149 7D-2 -0.00628 -0.00328 -0.00352 0.00064 0.00009 150 8D 0 0.00223 0.00289 -0.00014 -0.00035 -0.00001 151 8D+1 0.00057 -0.00603 -0.00004 -0.00002 -0.00004 152 8D-1 0.00002 0.00121 0.00006 0.00000 0.00010 153 8D+2 0.00802 0.00094 -0.00017 -0.00005 -0.00009 154 8D-2 -0.00178 -0.00075 -0.00099 0.00022 0.00000 155 8 N 1S 0.00484 -0.00290 -0.00055 -0.00055 0.00000 156 2S -0.01096 0.00555 0.00140 0.00125 0.00000 157 3S -0.02102 0.00637 0.00069 0.00290 0.00006 158 4PX -0.02093 0.00883 0.00421 0.00140 -0.00003 159 4PY -0.00206 0.00723 -0.00110 0.00087 0.00002 160 4PZ 0.00011 0.00148 -0.00008 0.00005 -0.00011 161 5PX -0.02462 0.00415 0.00246 0.00231 0.00003 162 5PY -0.00174 0.00293 -0.00077 0.00035 0.00003 163 5PZ -0.00036 0.00046 -0.00002 -0.00006 0.00064 164 9 C 1S 0.00006 0.00131 0.00013 -0.00002 0.00004 165 2S -0.00062 -0.00082 -0.00028 0.00001 -0.00015 166 3S -0.00459 -0.00062 -0.00095 0.00094 -0.00028 167 4PX 0.00061 -0.00448 -0.00122 0.00066 -0.00014 168 4PY 0.00309 0.00656 -0.00129 0.00107 0.00001 169 4PZ -0.00602 -0.00183 0.00065 0.00059 0.00003 170 5PX 0.00562 -0.00030 0.00103 -0.00052 -0.00052 171 5PY 0.00281 0.00223 -0.00077 0.00089 0.00015 172 5PZ 0.00118 0.00041 -0.00046 0.00020 0.00018 173 10 C 1S 0.00055 -0.00127 -0.00020 0.00001 -0.00001 174 2S -0.00160 0.00103 0.00030 0.00008 0.00004 175 3S 0.00173 0.00249 0.00191 -0.00052 -0.00005 176 4PX -0.00248 0.00610 0.00120 -0.00013 0.00006 177 4PY 0.00181 0.00338 0.00004 -0.00030 -0.00004 178 4PZ -0.00013 0.00422 -0.00004 0.00003 -0.00001 179 5PX -0.00329 0.00056 0.00138 -0.00006 -0.00035 180 5PY 0.00046 0.00098 0.00000 -0.00023 -0.00006 181 5PZ -0.00228 -0.00061 0.00026 0.00008 -0.00031 182 11 C 1S 0.00054 0.00135 0.00000 -0.00008 0.00000 183 2S -0.00137 -0.00216 -0.00008 0.00023 0.00003 184 3S -0.00741 -0.00095 0.00083 0.00048 -0.00023 185 4PX -0.00127 -0.00256 -0.00011 0.00028 0.00000 186 4PY -0.00294 -0.00036 0.00117 -0.00086 -0.00001 187 4PZ 0.00074 -0.00400 -0.00020 0.00011 0.00000 188 5PX 0.00247 -0.00069 -0.00094 0.00013 0.00010 189 5PY -0.00275 -0.00028 0.00062 -0.00026 -0.00008 190 5PZ -0.00055 -0.00124 -0.00006 0.00011 -0.00031 191 12 C 1S 0.00058 -0.00135 -0.00019 0.00000 0.00002 192 2S -0.00194 0.00215 0.00030 0.00012 -0.00006 193 3S 0.00222 0.00328 0.00210 -0.00042 0.00003 194 4PX -0.00255 0.00027 0.00120 -0.00008 -0.00008 195 4PY 0.00105 -0.00199 0.00020 -0.00020 0.00000 196 4PZ 0.00002 -0.00105 0.00004 -0.00001 -0.00001 197 5PX -0.00087 0.00167 0.00129 -0.00015 0.00018 198 5PY 0.00073 -0.00118 0.00024 -0.00025 0.00014 199 5PZ 0.00293 -0.00167 -0.00050 -0.00010 -0.00013 200 13 C 1S -0.00003 0.00143 0.00020 -0.00004 -0.00004 201 2S -0.00010 -0.00292 -0.00047 0.00013 0.00014 202 3S -0.00724 -0.00304 -0.00124 0.00094 0.00043 203 4PX -0.00075 -0.00270 -0.00105 0.00056 0.00016 204 4PY 0.00412 -0.00002 -0.00117 0.00078 0.00001 205 4PZ 0.00666 -0.00073 -0.00053 -0.00078 0.00004 206 5PX 0.00692 0.00142 0.00127 -0.00070 0.00052 207 5PY 0.00262 -0.00062 -0.00064 0.00068 -0.00022 208 5PZ -0.00281 0.00159 0.00095 -0.00027 0.00006 209 14 H 1S 0.00012 0.00085 0.00019 -0.00010 0.00000 210 2S 0.00274 0.00101 -0.00019 -0.00018 0.00008 211 15 H 1S 0.00110 -0.00261 -0.00052 0.00012 -0.00006 212 2S 0.00227 -0.00342 -0.00087 -0.00036 0.00019 213 16 H 1S 0.00117 0.00060 -0.00031 -0.00004 -0.00001 214 2S 0.00314 0.00039 -0.00042 -0.00025 0.00002 215 17 H 1S 0.00124 0.00083 -0.00029 -0.00007 0.00001 216 2S 0.00416 -0.00078 -0.00053 -0.00033 0.00003 217 18 H 1S 0.00061 -0.00204 -0.00054 0.00011 0.00007 218 2S 0.00220 -0.00125 -0.00067 -0.00045 -0.00021 51 52 53 54 55 51 5PX 0.01200 52 5PY -0.00226 0.00955 53 5PZ 0.00064 0.00032 0.00213 54 6PX 0.00195 -0.00204 -0.00013 0.01488 55 6PY -0.00094 0.00247 0.00033 -0.00601 0.00592 56 6PZ -0.00030 -0.00032 0.00025 0.00123 -0.00056 57 7D 0 0.01073 0.02738 0.00210 0.01183 0.02979 58 7D+1 -0.00293 0.00221 0.00045 -0.02776 0.01587 59 7D-1 0.00055 0.00180 -0.00728 0.01625 -0.00716 60 7D+2 -0.01597 0.02415 -0.00188 -0.02858 0.02379 61 7D-2 -0.02734 0.00495 0.00125 -0.02327 0.00770 62 8D 0 0.00247 0.00714 0.00054 0.00316 0.00822 63 8D+1 -0.00071 0.00072 0.00032 -0.00805 0.00465 64 8D-1 0.00014 0.00057 -0.00177 0.00469 -0.00209 65 8D+2 -0.00429 0.00646 -0.00055 -0.00780 0.00659 66 8D-2 -0.00747 0.00148 0.00038 -0.00657 0.00213 67 4 Ag 1S 0.00388 -0.00167 0.00030 -0.00211 0.00025 68 2S 0.02484 -0.00539 0.00174 0.00194 -0.00414 69 3S 0.00132 0.00129 -0.00071 -0.00233 -0.00254 70 4PX -0.00222 0.00254 -0.00017 0.00067 -0.00158 71 4PY -0.00166 0.00056 -0.00025 0.00105 -0.00047 72 4PZ 0.00023 -0.00027 -0.00017 -0.00016 -0.00017 73 5PX 0.00055 -0.00215 -0.00007 0.00332 0.00016 74 5PY 0.00178 -0.00006 0.00014 0.00027 0.00017 75 5PZ -0.00047 0.00035 0.00030 0.00028 0.00042 76 6PX 0.00284 -0.00019 0.00004 0.00937 -0.00432 77 6PY -0.00019 0.00082 -0.00043 0.00530 -0.00328 78 6PZ 0.00104 0.00037 -0.00023 -0.00072 0.00033 79 7D 0 -0.02235 0.00246 -0.00753 -0.01878 -0.00216 80 7D+1 0.01526 -0.00623 -0.01925 0.02599 -0.01627 81 7D-1 0.00163 0.00008 -0.00125 0.01584 -0.00826 82 7D+2 0.04545 -0.00017 0.00831 -0.00552 0.00450 83 7D-2 0.00554 -0.01307 -0.00093 0.00999 0.00762 84 8D 0 -0.00630 0.00077 -0.00211 -0.00514 -0.00055 85 8D+1 0.00422 -0.00183 -0.00543 0.00750 -0.00470 86 8D-1 0.00040 0.00010 -0.00033 0.00471 -0.00237 87 8D+2 0.01223 0.00001 0.00228 -0.00181 0.00144 88 8D-2 0.00162 -0.00356 -0.00026 0.00292 0.00190 89 5 Ag 1S 0.00240 -0.00016 0.00027 -0.00199 0.00178 90 2S 0.01795 -0.00873 0.00099 0.00798 0.00216 91 3S 0.00397 -0.00292 0.00121 0.00526 0.00104 92 4PX -0.00033 0.00017 -0.00009 0.00090 -0.00045 93 4PY 0.00088 -0.00195 0.00024 0.00159 -0.00220 94 4PZ -0.00034 0.00039 0.00026 -0.00031 0.00018 95 5PX 0.00101 -0.00023 0.00001 -0.00061 -0.00001 96 5PY -0.00318 0.00276 -0.00061 0.00007 -0.00003 97 5PZ 0.00045 -0.00059 -0.00045 0.00044 0.00016 98 6PX -0.00028 -0.00122 -0.00036 -0.00035 -0.00007 99 6PY -0.00112 -0.00078 -0.00081 0.01005 -0.00458 100 6PZ -0.00057 -0.00066 -0.00009 -0.00081 0.00047 101 7D 0 0.00118 -0.00035 -0.00013 -0.00218 0.00552 102 7D+1 -0.00102 0.00006 0.00121 -0.00260 0.00267 103 7D-1 -0.00294 -0.00462 0.00093 -0.03126 0.01160 104 7D+2 0.00437 0.00150 0.00018 0.01047 -0.00484 105 7D-2 -0.00202 0.00233 0.00054 -0.01084 0.00328 106 8D 0 0.00014 0.00021 -0.00011 -0.00079 0.00144 107 8D+1 -0.00023 0.00019 0.00041 -0.00085 0.00074 108 8D-1 -0.00078 -0.00126 0.00032 -0.00914 0.00334 109 8D+2 0.00117 0.00019 -0.00002 0.00302 -0.00131 110 8D-2 -0.00107 0.00065 0.00006 -0.00313 0.00107 111 6 Ag 1S 0.00047 0.00114 0.00000 -0.00014 0.00143 112 2S -0.00109 0.00589 -0.00117 -0.00056 0.00622 113 3S 0.00051 0.00292 -0.00041 -0.00586 0.00257 114 4PX -0.00111 0.00260 -0.00023 -0.00121 0.00049 115 4PY 0.00247 0.00070 -0.00022 0.00034 0.00009 116 4PZ 0.00057 0.00078 0.00028 0.00016 0.00043 117 5PX 0.00220 -0.00410 0.00034 0.00138 -0.00029 118 5PY -0.00368 -0.00008 0.00029 0.00072 -0.00055 119 5PZ -0.00051 -0.00058 -0.00042 0.00025 -0.00061 120 6PX 0.00051 0.00116 0.00073 -0.00636 0.00324 121 6PY -0.00040 -0.00156 -0.00047 0.00388 -0.00173 122 6PZ 0.00008 0.00065 0.00000 0.00175 -0.00069 123 7D 0 0.00166 0.00309 -0.00082 0.00989 0.00057 124 7D+1 0.00249 0.00092 -0.00072 -0.02398 0.01591 125 7D-1 -0.00047 0.00283 -0.00112 0.01868 -0.00790 126 7D+2 0.00271 -0.00131 0.00007 0.00693 -0.00340 127 7D-2 0.00051 -0.00103 0.00006 0.00227 -0.00441 128 8D 0 0.00051 0.00079 -0.00013 0.00296 -0.00004 129 8D+1 0.00084 0.00026 -0.00011 -0.00700 0.00469 130 8D-1 -0.00024 0.00095 -0.00025 0.00540 -0.00217 131 8D+2 0.00104 -0.00054 0.00008 0.00205 -0.00108 132 8D-2 0.00037 -0.00032 -0.00002 0.00067 -0.00123 133 7 Ag 1S -0.00075 0.00244 -0.00016 0.00071 0.00100 134 2S -0.01753 0.01556 -0.00085 -0.00277 0.00331 135 3S -0.00611 0.00238 -0.00051 0.00250 0.00125 136 4PX -0.00079 -0.00069 0.00016 -0.00107 -0.00064 137 4PY -0.00079 -0.00057 0.00003 0.00053 -0.00130 138 4PZ 0.00013 0.00004 0.00039 -0.00017 0.00020 139 5PX 0.00111 -0.00049 -0.00031 -0.00087 0.00103 140 5PY 0.00039 0.00020 -0.00003 -0.00108 0.00072 141 5PZ -0.00023 0.00002 -0.00073 0.00055 -0.00029 142 6PX -0.00083 0.00213 0.00054 -0.00513 0.00344 143 6PY -0.00072 0.00094 0.00025 -0.00340 0.00149 144 6PZ 0.00009 -0.00020 0.00018 -0.00069 0.00041 145 7D 0 -0.00110 -0.00114 0.00003 0.01033 -0.00229 146 7D+1 -0.00028 -0.00299 -0.00013 0.02131 -0.01528 147 7D-1 0.00016 0.00212 0.00142 0.01482 -0.00705 148 7D+2 0.00120 -0.00619 0.00090 -0.01073 0.00306 149 7D-2 0.00193 -0.00072 0.00018 0.00304 0.00060 150 8D 0 0.00001 -0.00034 0.00003 0.00290 -0.00077 151 8D+1 -0.00012 -0.00086 0.00002 0.00628 -0.00450 152 8D-1 0.00001 0.00063 0.00055 0.00429 -0.00204 153 8D+2 0.00029 -0.00138 0.00028 -0.00314 0.00080 154 8D-2 0.00072 -0.00023 0.00007 0.00095 0.00020 155 8 N 1S -0.00098 0.00019 -0.00005 0.00539 -0.00338 156 2S 0.00195 -0.00057 0.00011 -0.00985 0.00659 157 3S 0.00158 -0.00193 0.00009 -0.00525 0.00563 158 4PX -0.00510 -0.00083 0.00034 0.00686 0.00083 159 4PY 0.00259 -0.00159 0.00031 -0.00377 0.00077 160 4PZ 0.00046 0.00002 -0.00045 0.00453 -0.00125 161 5PX -0.00211 -0.00183 0.00000 0.00148 0.00234 162 5PY 0.00100 -0.00044 0.00012 -0.00175 0.00050 163 5PZ 0.00012 0.00013 0.00003 -0.00090 0.00050 164 9 C 1S -0.00007 -0.00022 0.00007 0.00307 -0.00094 165 2S 0.00007 0.00074 0.00005 -0.00424 0.00117 166 3S 0.00059 0.00011 -0.00005 0.00050 -0.00016 167 4PX 0.00272 -0.00099 -0.00071 0.00710 -0.00328 168 4PY 0.00350 -0.00279 0.00077 -0.01257 0.00620 169 4PZ -0.00267 -0.00029 -0.00012 0.00603 -0.00293 170 5PX -0.00114 0.00030 -0.00003 0.00184 -0.00159 171 5PY 0.00178 -0.00142 0.00002 -0.00345 0.00184 172 5PZ 0.00085 -0.00056 0.00018 -0.00088 0.00011 173 10 C 1S 0.00064 0.00002 -0.00017 0.00236 -0.00133 174 2S -0.00089 -0.00029 0.00027 -0.00241 0.00160 175 3S -0.00209 0.00047 0.00039 -0.00060 0.00070 176 4PX -0.00182 0.00090 0.00079 -0.01228 0.00564 177 4PY 0.00084 0.00007 0.00065 -0.00986 0.00549 178 4PZ -0.00105 0.00019 0.00032 0.01090 -0.00325 179 5PX -0.00112 -0.00027 0.00017 -0.00205 0.00103 180 5PY 0.00054 -0.00016 0.00043 -0.00455 0.00255 181 5PZ -0.00109 0.00056 -0.00014 0.00308 -0.00100 182 11 C 1S -0.00037 0.00021 0.00004 0.00459 -0.00170 183 2S 0.00063 -0.00036 -0.00007 -0.00620 0.00230 184 3S -0.00024 -0.00021 0.00017 -0.00344 0.00200 185 4PX 0.00087 -0.00036 -0.00001 -0.00945 0.00306 186 4PY -0.00185 0.00162 -0.00006 -0.00210 0.00111 187 4PZ 0.00003 -0.00081 -0.00066 0.00616 -0.00310 188 5PX 0.00033 0.00003 -0.00017 0.00063 -0.00079 189 5PY -0.00127 0.00107 -0.00005 -0.00032 0.00029 190 5PZ -0.00012 -0.00062 -0.00019 0.00121 -0.00080 191 12 C 1S 0.00083 -0.00014 0.00012 0.00298 -0.00135 192 2S -0.00123 0.00010 -0.00017 -0.00371 0.00186 193 3S -0.00248 0.00066 0.00014 -0.00144 0.00078 194 4PX -0.00340 0.00037 -0.00085 -0.00063 -0.00023 195 4PY -0.00083 -0.00008 -0.00060 0.00605 -0.00437 196 4PZ 0.00041 0.00037 0.00016 -0.01366 0.00488 197 5PX -0.00096 0.00057 0.00018 -0.00130 0.00093 198 5PY -0.00039 -0.00010 -0.00044 0.00301 -0.00189 199 5PZ 0.00025 0.00025 -0.00015 -0.00035 -0.00038 200 13 C 1S -0.00021 -0.00012 0.00003 0.00371 -0.00108 201 2S 0.00032 0.00009 -0.00022 -0.00393 0.00074 202 3S 0.00077 -0.00085 -0.00023 -0.00114 0.00021 203 4PX 0.00382 -0.00072 0.00096 0.00112 -0.00021 204 4PY 0.00176 -0.00257 -0.00044 0.00675 -0.00543 205 4PZ 0.00076 0.00080 -0.00037 -0.01231 0.00429 206 5PX -0.00124 0.00127 0.00037 -0.00064 -0.00024 207 5PY 0.00086 -0.00123 0.00010 0.00375 -0.00261 208 5PZ -0.00073 -0.00001 0.00015 -0.00226 0.00143 209 14 H 1S -0.00047 0.00013 -0.00002 0.00118 -0.00020 210 2S -0.00066 0.00032 -0.00014 0.00160 -0.00081 211 15 H 1S 0.00015 -0.00007 -0.00023 0.00071 -0.00118 212 2S 0.00005 0.00049 -0.00034 0.00033 -0.00102 213 16 H 1S -0.00016 -0.00014 0.00004 0.00627 -0.00215 214 2S 0.00070 -0.00048 0.00012 0.00349 -0.00141 215 17 H 1S 0.00031 -0.00014 0.00004 0.00378 -0.00117 216 2S 0.00063 0.00019 -0.00004 0.00283 -0.00134 217 18 H 1S 0.00111 -0.00014 0.00033 0.00275 -0.00144 218 2S 0.00128 -0.00014 0.00023 0.00103 -0.00069 56 57 58 59 60 56 6PZ 0.00138 57 7D 0 0.00117 0.75349 58 7D+1 -0.01465 -0.00005 0.75370 59 7D-1 -0.01708 0.00000 0.00021 0.75291 60 7D+2 -0.00144 -0.00112 -0.00179 0.00009 0.74716 61 7D-2 -0.00073 -0.00035 0.00061 0.00034 0.00161 62 8D 0 0.00032 0.20719 0.00032 -0.00013 0.00034 63 8D+1 -0.00412 0.00044 0.21088 0.00007 -0.00108 64 8D-1 -0.00478 0.00000 0.00013 0.21157 0.00004 65 8D+2 -0.00035 -0.00030 -0.00118 -0.00027 0.20730 66 8D-2 -0.00018 -0.00009 0.00030 0.00062 0.00104 67 4 Ag 1S 0.00062 0.00013 0.00037 -0.00008 -0.00053 68 2S -0.00333 -0.00683 0.00822 0.00015 0.02023 69 3S -0.00151 -0.03608 0.01783 0.01005 0.05592 70 4PX -0.00013 -0.00720 0.00526 -0.00010 0.01824 71 4PY 0.00051 -0.00014 0.00062 -0.00095 0.00281 72 4PZ 0.00039 -0.00259 -0.00700 0.00013 0.00235 73 5PX 0.00110 0.02005 -0.01542 -0.00108 -0.04571 74 5PY -0.00024 0.00336 -0.00134 0.00434 0.00036 75 5PZ -0.00033 0.00697 0.01900 -0.00192 -0.00754 76 6PX 0.00148 0.01066 -0.02824 0.00959 0.00037 77 6PY 0.00068 -0.00466 -0.01364 0.00820 0.00009 78 6PZ -0.00077 0.00337 0.00777 0.00135 -0.00428 79 7D 0 -0.00034 -0.00953 0.00932 0.00015 0.00830 80 7D+1 -0.00336 0.00946 0.02358 -0.00007 -0.00944 81 7D-1 0.00230 -0.00003 -0.00079 -0.00625 -0.00142 82 7D+2 0.00304 0.00767 -0.00934 0.00020 -0.02700 83 7D-2 -0.00123 -0.00164 0.00011 0.00420 0.00111 84 8D 0 -0.00003 -0.00046 0.00037 0.00002 -0.00042 85 8D+1 -0.00082 0.00053 0.00098 0.00036 -0.00041 86 8D-1 0.00060 -0.00004 -0.00051 -0.00088 -0.00108 87 8D+2 0.00080 0.00021 -0.00046 0.00017 -0.00335 88 8D-2 -0.00030 -0.00126 -0.00074 -0.00003 -0.00138 89 5 Ag 1S 0.00030 -0.00046 0.00011 0.00007 -0.00120 90 2S -0.00210 0.00339 -0.00310 0.00046 -0.02160 91 3S -0.00119 0.01593 0.02636 0.00286 -0.01559 92 4PX -0.00048 0.00036 -0.00005 -0.00020 0.00223 93 4PY 0.00024 -0.00015 -0.00082 0.00021 -0.00165 94 4PZ 0.00016 -0.00025 -0.00059 -0.00064 0.00024 95 5PX 0.00086 0.00131 -0.00553 0.00015 -0.00285 96 5PY 0.00045 -0.00188 -0.00119 0.00116 0.00213 97 5PZ -0.00016 -0.00027 -0.00068 -0.00081 0.00077 98 6PX 0.00016 -0.00341 -0.00643 -0.00026 0.00047 99 6PY 0.00189 0.00776 -0.03765 0.01274 0.01205 100 6PZ 0.00027 -0.00390 -0.00392 -0.00220 0.00116 101 7D 0 -0.00116 -0.00050 -0.00099 -0.00022 0.00277 102 7D+1 0.00132 -0.00011 0.00232 0.00297 0.00115 103 7D-1 -0.00084 0.00017 0.00139 -0.00035 -0.00023 104 7D+2 -0.00022 0.00056 -0.00044 0.00121 -0.00210 105 7D-2 0.00052 0.00303 0.00015 -0.00016 -0.00094 106 8D 0 -0.00032 0.00048 -0.00089 -0.00031 0.00088 107 8D+1 0.00035 0.00015 0.00150 0.00129 0.00020 108 8D-1 -0.00027 0.00007 0.00074 0.00026 -0.00057 109 8D+2 -0.00006 0.00019 0.00017 0.00000 -0.00094 110 8D-2 0.00014 0.00130 0.00084 -0.00008 -0.00057 111 6 Ag 1S 0.00005 -0.00103 0.00026 0.00018 0.00003 112 2S -0.00083 0.00226 0.00240 0.00084 0.00670 113 3S -0.00012 0.02076 -0.00429 -0.01137 -0.00573 114 4PX -0.00017 0.00093 0.00041 0.00025 0.00348 115 4PY -0.00014 0.00141 0.00004 0.00043 -0.00082 116 4PZ -0.00014 0.00037 -0.00037 -0.00070 0.00015 117 5PX 0.00016 -0.00128 -0.00121 0.00044 -0.00493 118 5PY 0.00035 -0.00283 0.00123 0.00154 0.00264 119 5PZ 0.00024 -0.00082 0.00060 0.00161 0.00001 120 6PX -0.00117 -0.00196 0.02980 -0.00989 -0.00754 121 6PY 0.00071 -0.00690 -0.01402 0.01026 0.00593 122 6PZ -0.00004 0.00254 -0.00562 0.00278 0.00168 123 7D 0 -0.00227 0.00097 0.00067 0.00111 0.00044 124 7D+1 -0.00277 -0.00039 0.00065 0.00170 -0.00087 125 7D-1 0.00280 -0.00076 0.00161 0.00223 0.00016 126 7D+2 0.00251 0.00007 -0.00031 0.00048 -0.00106 127 7D-2 0.00126 -0.00011 -0.00054 -0.00103 -0.00065 128 8D 0 -0.00067 -0.00007 -0.00015 0.00014 -0.00040 129 8D+1 -0.00083 0.00008 0.00018 0.00024 -0.00026 130 8D-1 0.00082 0.00010 0.00047 0.00029 0.00044 131 8D+2 0.00069 -0.00024 -0.00013 0.00012 -0.00115 132 8D-2 0.00035 0.00010 -0.00016 0.00000 -0.00010 133 7 Ag 1S 0.00024 -0.00044 0.00024 -0.00015 0.00109 134 2S -0.00097 0.00379 0.00249 -0.00110 0.02257 135 3S 0.00065 0.00750 -0.02142 -0.00432 0.00796 136 4PX -0.00007 0.00001 -0.00013 -0.00020 -0.00057 137 4PY -0.00016 0.00044 -0.00004 0.00001 -0.00167 138 4PZ -0.00011 0.00000 -0.00003 -0.00089 -0.00023 139 5PX 0.00003 -0.00148 -0.00058 0.00017 0.00070 140 5PY 0.00019 0.00140 0.00340 0.00180 0.00409 141 5PZ 0.00019 0.00003 -0.00050 -0.00134 0.00078 142 6PX -0.00083 0.00980 0.02227 -0.01504 -0.01074 143 6PY -0.00045 0.00210 0.01555 -0.00684 -0.00380 144 6PZ 0.00023 -0.00354 0.00560 -0.00745 -0.00078 145 7D 0 -0.00374 -0.00010 0.00015 0.00010 -0.00279 146 7D+1 0.00621 0.00018 -0.00193 0.00011 -0.00073 147 7D-1 0.00805 0.00006 0.00027 0.00373 0.00037 148 7D+2 -0.00124 -0.00287 -0.00082 -0.00004 -0.00716 149 7D-2 0.00026 0.00063 -0.00031 0.00018 -0.00160 150 8D 0 -0.00109 0.00044 0.00014 0.00016 -0.00040 151 8D+1 0.00181 -0.00001 -0.00045 0.00014 0.00011 152 8D-1 0.00224 0.00006 0.00010 0.00238 0.00005 153 8D+2 -0.00038 -0.00100 0.00007 0.00027 -0.00241 154 8D-2 0.00004 0.00045 0.00000 0.00029 -0.00026 155 8 N 1S -0.00008 -0.00050 -0.00019 0.00012 0.00124 156 2S 0.00015 0.00057 0.00039 -0.00017 -0.00284 157 3S 0.00088 0.00432 0.00070 -0.00102 -0.00779 158 4PX 0.00061 0.00292 0.00097 -0.00060 -0.00426 159 4PY 0.00066 -0.00065 -0.00016 -0.00006 0.00286 160 4PZ 0.00394 -0.00020 0.00025 -0.00088 -0.00016 161 5PX 0.00080 -0.00078 0.00124 -0.00002 -0.00455 162 5PY 0.00022 0.00010 0.00026 -0.00043 0.00161 163 5PZ -0.00067 0.00040 0.00322 0.00552 0.00131 164 9 C 1S 0.00002 0.00006 -0.00026 0.00038 0.00001 165 2S 0.00045 -0.00050 0.00029 -0.00122 0.00014 166 3S 0.00138 -0.00027 0.00033 -0.00231 -0.00157 167 4PX -0.00042 -0.00072 0.00040 -0.00115 -0.00078 168 4PY -0.00415 -0.00178 -0.00082 0.00054 -0.00280 169 4PZ -0.00358 0.00056 0.00047 0.00012 -0.00124 170 5PX 0.00081 -0.00112 -0.00192 -0.00684 -0.00591 171 5PY -0.00153 -0.00201 -0.00040 0.00111 -0.00178 172 5PZ -0.00054 0.00122 0.00159 0.00195 -0.00161 173 10 C 1S 0.00047 -0.00008 0.00006 -0.00012 0.00028 174 2S -0.00079 0.00026 -0.00026 0.00047 -0.00032 175 3S 0.00014 -0.00020 -0.00029 -0.00095 -0.00508 176 4PX -0.00003 0.00051 -0.00029 0.00066 -0.00085 177 4PY -0.00372 0.00003 -0.00035 -0.00041 -0.00010 178 4PZ -0.00030 -0.00001 0.00004 0.00006 -0.00013 179 5PX 0.00002 0.00028 -0.00115 -0.00400 -0.00149 180 5PY -0.00169 0.00061 -0.00010 0.00043 0.00152 181 5PZ 0.00031 -0.00084 -0.00202 -0.00317 0.00001 182 11 C 1S 0.00020 -0.00001 -0.00002 0.00001 0.00017 183 2S -0.00029 0.00005 -0.00002 -0.00002 -0.00041 184 3S -0.00042 -0.00095 -0.00035 -0.00005 -0.00026 185 4PX -0.00063 -0.00004 -0.00004 0.00001 -0.00043 186 4PY 0.00023 0.00127 0.00041 -0.00040 0.00214 187 4PZ 0.00024 -0.00022 0.00021 -0.00016 -0.00023 188 5PX -0.00006 0.00039 0.00018 0.00013 -0.00019 189 5PY 0.00014 0.00033 -0.00058 -0.00094 0.00099 190 5PZ -0.00008 0.00009 -0.00116 -0.00458 0.00031 191 12 C 1S 0.00001 -0.00007 -0.00015 0.00016 0.00022 192 2S 0.00003 0.00020 0.00017 -0.00056 -0.00041 193 3S -0.00071 -0.00025 0.00186 0.00110 -0.00270 194 4PX 0.00043 0.00042 0.00061 -0.00079 -0.00072 195 4PY 0.00444 0.00007 0.00039 0.00038 -0.00072 196 4PZ -0.00164 0.00004 -0.00002 -0.00003 0.00021 197 5PX 0.00006 -0.00027 0.00170 0.00380 -0.00185 198 5PY 0.00175 0.00011 0.00111 -0.00027 0.00064 199 5PZ 0.00029 0.00137 -0.00123 -0.00342 -0.00055 200 13 C 1S 0.00027 0.00005 0.00026 -0.00038 0.00008 201 2S -0.00067 -0.00057 -0.00073 0.00120 -0.00013 202 3S -0.00108 0.00088 0.00152 0.00259 0.00061 203 4PX -0.00087 -0.00027 -0.00089 0.00131 -0.00046 204 4PY 0.00463 -0.00174 0.00023 0.00021 -0.00181 205 4PZ -0.00381 -0.00019 0.00022 0.00044 0.00185 206 5PX -0.00122 -0.00051 0.00335 0.00717 -0.00257 207 5PY 0.00173 -0.00163 -0.00178 0.00136 -0.00119 208 5PZ -0.00085 -0.00224 0.00137 0.00276 0.00085 209 14 H 1S 0.00024 0.00006 0.00000 0.00001 0.00004 210 2S 0.00028 0.00053 0.00032 0.00004 -0.00024 211 15 H 1S -0.00206 -0.00036 -0.00003 -0.00010 0.00003 212 2S -0.00189 0.00028 0.00209 -0.00028 0.00289 213 16 H 1S -0.00021 -0.00014 -0.00009 0.00002 0.00030 214 2S -0.00030 0.00024 0.00086 0.00026 0.00089 215 17 H 1S 0.00030 -0.00012 -0.00007 0.00008 0.00032 216 2S 0.00036 0.00054 -0.00026 -0.00032 0.00030 217 18 H 1S 0.00101 -0.00028 -0.00028 0.00027 0.00024 218 2S 0.00090 -0.00020 -0.00309 0.00045 0.00109 61 62 63 64 65 61 7D-2 0.74335 62 8D 0 -0.00009 0.05709 63 8D+1 0.00017 0.00021 0.05909 64 8D-1 0.00054 -0.00004 0.00004 0.05952 65 8D+2 0.00057 0.00011 -0.00050 -0.00007 0.05764 66 8D-2 0.20533 -0.00003 0.00009 0.00031 0.00034 67 4 Ag 1S -0.00121 -0.00083 0.00056 -0.00005 0.00198 68 2S -0.01304 -0.00267 0.00220 0.00001 0.00413 69 3S -0.02309 -0.00972 0.00484 0.00293 0.01504 70 4PX -0.00052 -0.00130 0.00093 0.00002 0.00295 71 4PY -0.00852 -0.00013 0.00015 -0.00027 0.00079 72 4PZ 0.00008 -0.00050 -0.00170 -0.00001 0.00032 73 5PX 0.00567 0.00568 -0.00431 -0.00028 -0.01239 74 5PY 0.01131 0.00105 -0.00038 0.00129 0.00010 75 5PZ 0.00082 0.00192 0.00537 -0.00053 -0.00208 76 6PX -0.00068 0.00279 -0.00816 0.00284 0.00047 77 6PY -0.01176 -0.00124 -0.00403 0.00241 0.00023 78 6PZ 0.00223 0.00091 0.00214 0.00032 -0.00119 79 7D 0 0.00100 -0.00021 0.00030 0.00040 0.00038 80 7D+1 -0.00029 0.00063 0.00097 0.00030 0.00000 81 7D-1 0.00523 -0.00039 -0.00061 -0.00073 -0.00113 82 7D+2 0.00199 -0.00077 -0.00047 0.00011 -0.00312 83 7D-2 0.02935 -0.00124 -0.00045 0.00023 -0.00015 84 8D 0 0.00104 0.00055 -0.00054 0.00010 -0.00061 85 8D+1 -0.00035 -0.00040 -0.00131 0.00018 0.00061 86 8D-1 0.00100 -0.00011 -0.00024 0.00005 -0.00049 87 8D+2 0.00147 -0.00070 0.00046 0.00007 0.00029 88 8D-2 0.00588 -0.00058 -0.00035 -0.00028 -0.00051 89 5 Ag 1S -0.00050 -0.00049 0.00024 0.00003 -0.00009 90 2S -0.00651 0.00194 -0.00104 0.00011 -0.00672 91 3S 0.00914 0.00455 0.00760 0.00067 -0.00454 92 4PX 0.00133 0.00033 -0.00015 -0.00006 0.00047 93 4PY 0.00257 -0.00004 -0.00023 -0.00001 -0.00070 94 4PZ -0.00022 -0.00009 -0.00004 -0.00012 0.00010 95 5PX -0.00580 0.00012 -0.00150 0.00007 -0.00069 96 5PY -0.00026 -0.00028 -0.00042 0.00048 0.00091 97 5PZ 0.00111 -0.00010 -0.00031 -0.00027 0.00019 98 6PX -0.00215 -0.00082 -0.00190 -0.00006 0.00005 99 6PY -0.01307 0.00228 -0.01104 0.00373 0.00365 100 6PZ -0.00164 -0.00113 -0.00109 -0.00060 0.00032 101 7D 0 0.00209 0.00015 -0.00053 -0.00020 0.00094 102 7D+1 0.00063 0.00022 0.00141 0.00136 -0.00006 103 7D-1 0.00201 0.00033 0.00089 0.00031 -0.00032 104 7D+2 -0.00635 -0.00019 -0.00010 0.00021 -0.00133 105 7D-2 -0.00526 0.00078 0.00064 -0.00006 -0.00066 106 8D 0 -0.00027 0.00019 -0.00033 -0.00012 0.00031 107 8D+1 -0.00006 0.00010 0.00065 0.00052 -0.00004 108 8D-1 0.00023 0.00010 0.00036 0.00019 -0.00025 109 8D+2 -0.00143 -0.00002 0.00003 -0.00004 -0.00048 110 8D-2 -0.00255 0.00039 0.00039 -0.00004 -0.00027 111 6 Ag 1S 0.00009 -0.00026 0.00014 0.00012 0.00008 112 2S -0.01562 0.00248 0.00048 0.00033 0.00276 113 3S 0.00067 0.00612 -0.00122 -0.00339 -0.00146 114 4PX -0.00114 0.00014 0.00012 -0.00003 0.00102 115 4PY -0.00184 0.00013 -0.00012 0.00000 -0.00046 116 4PZ -0.00069 -0.00002 -0.00003 -0.00006 -0.00004 117 5PX -0.00018 -0.00043 -0.00035 0.00017 -0.00157 118 5PY 0.00128 -0.00073 0.00043 0.00053 0.00086 119 5PZ 0.00086 -0.00021 0.00011 0.00036 0.00003 120 6PX 0.01000 -0.00052 0.00877 -0.00287 -0.00229 121 6PY -0.00283 -0.00182 -0.00419 0.00301 0.00184 122 6PZ -0.00107 0.00078 -0.00163 0.00082 0.00051 123 7D 0 -0.00019 -0.00013 0.00004 -0.00001 -0.00019 124 7D+1 0.00046 -0.00003 0.00019 0.00020 -0.00010 125 7D-1 0.00071 -0.00020 0.00041 0.00036 0.00024 126 7D+2 0.00162 -0.00057 -0.00010 0.00015 -0.00120 127 7D-2 -0.00021 0.00109 -0.00023 -0.00012 0.00024 128 8D 0 0.00096 -0.00015 -0.00007 -0.00004 -0.00022 129 8D+1 -0.00009 0.00004 0.00007 0.00001 -0.00005 130 8D-1 -0.00043 0.00003 0.00013 0.00003 0.00018 131 8D+2 0.00059 -0.00025 -0.00003 0.00004 -0.00061 132 8D-2 -0.00029 0.00033 -0.00008 0.00004 0.00007 133 7 Ag 1S 0.00017 -0.00049 -0.00001 -0.00006 -0.00011 134 2S 0.00337 0.00242 0.00069 -0.00022 0.00803 135 3S 0.00675 0.00223 -0.00628 -0.00118 0.00269 136 4PX 0.00362 -0.00013 -0.00003 -0.00004 -0.00009 137 4PY 0.00054 0.00039 0.00001 0.00000 0.00006 138 4PZ -0.00007 -0.00001 -0.00004 -0.00009 -0.00009 139 5PX -0.00189 -0.00008 -0.00020 0.00007 0.00025 140 5PY -0.00229 0.00039 0.00100 0.00053 0.00090 141 5PZ -0.00035 0.00002 -0.00010 -0.00052 0.00024 142 6PX 0.00111 0.00273 0.00658 -0.00438 -0.00319 143 6PY 0.00109 0.00074 0.00459 -0.00200 -0.00103 144 6PZ 0.00005 -0.00103 0.00164 -0.00208 -0.00025 145 7D 0 -0.00032 0.00040 -0.00002 0.00001 -0.00103 146 7D+1 0.00031 0.00009 -0.00046 0.00015 0.00010 147 7D-1 0.00011 -0.00011 0.00007 0.00238 -0.00008 148 7D+2 0.00234 -0.00023 0.00008 0.00006 -0.00259 149 7D-2 -0.00200 0.00014 -0.00019 0.00015 -0.00040 150 8D 0 -0.00029 0.00023 0.00003 0.00004 -0.00021 151 8D+1 0.00012 0.00002 -0.00012 0.00009 0.00012 152 8D-1 0.00017 -0.00002 0.00002 0.00108 -0.00004 153 8D+2 0.00062 -0.00015 0.00011 0.00010 -0.00086 154 8D-2 -0.00158 0.00011 -0.00003 0.00011 -0.00006 155 8 N 1S -0.00218 -0.00011 -0.00009 0.00003 0.00033 156 2S 0.00516 0.00012 0.00018 -0.00005 -0.00073 157 3S 0.00817 0.00137 0.00026 -0.00031 -0.00192 158 4PX 0.01210 0.00156 0.00040 -0.00026 0.00005 159 4PY -0.00101 0.00032 0.00000 0.00001 0.00083 160 4PZ -0.00026 -0.00002 0.00016 -0.00023 -0.00003 161 5PX 0.00358 0.00008 0.00038 -0.00008 -0.00077 162 5PY -0.00199 0.00024 0.00009 -0.00011 0.00044 163 5PZ 0.00029 0.00008 0.00089 0.00154 0.00033 164 9 C 1S 0.00023 0.00010 -0.00005 0.00012 0.00007 165 2S -0.00060 -0.00039 0.00000 -0.00028 -0.00019 166 3S -0.00462 -0.00022 0.00006 -0.00056 -0.00066 167 4PX -0.00145 -0.00025 0.00036 -0.00046 -0.00093 168 4PY -0.00348 -0.00028 -0.00015 0.00022 -0.00060 169 4PZ 0.00296 0.00034 0.00019 -0.00015 -0.00028 170 5PX 0.00589 -0.00028 -0.00053 -0.00195 -0.00156 171 5PY -0.00306 -0.00052 -0.00005 0.00030 -0.00044 172 5PZ 0.00069 0.00031 0.00044 0.00056 -0.00050 173 10 C 1S -0.00043 -0.00005 0.00008 -0.00007 -0.00018 174 2S 0.00044 0.00017 -0.00015 0.00018 0.00026 175 3S 0.00844 0.00006 -0.00017 -0.00021 -0.00098 176 4PX 0.00215 0.00009 -0.00029 0.00033 0.00029 177 4PY -0.00047 -0.00007 -0.00004 -0.00003 -0.00001 178 4PZ 0.00002 0.00009 0.00002 -0.00001 0.00005 179 5PX 0.00557 0.00013 -0.00033 -0.00115 -0.00024 180 5PY -0.00038 0.00013 -0.00003 0.00019 0.00044 181 5PZ 0.00042 -0.00021 -0.00056 -0.00092 0.00003 182 11 C 1S -0.00018 0.00002 0.00001 0.00000 -0.00001 183 2S 0.00023 -0.00003 -0.00003 0.00000 -0.00013 184 3S 0.00220 -0.00029 -0.00014 0.00001 -0.00008 185 4PX 0.00035 -0.00007 -0.00004 0.00001 -0.00016 186 4PY 0.00264 0.00023 0.00010 -0.00010 0.00061 187 4PZ -0.00047 0.00009 0.00019 -0.00013 -0.00007 188 5PX -0.00302 0.00013 0.00006 0.00001 -0.00007 189 5PY 0.00152 0.00005 -0.00017 -0.00026 0.00028 190 5PZ 0.00019 0.00008 -0.00026 -0.00137 0.00011 191 12 C 1S -0.00047 -0.00003 -0.00006 0.00009 -0.00017 192 2S 0.00045 0.00009 0.00008 -0.00022 0.00023 193 3S 0.01015 0.00005 0.00062 0.00027 -0.00028 194 4PX 0.00237 0.00028 0.00038 -0.00043 0.00037 195 4PY -0.00003 -0.00004 0.00004 0.00002 -0.00017 196 4PZ 0.00009 -0.00014 -0.00002 -0.00002 0.00003 197 5PX 0.00496 -0.00008 0.00048 0.00112 -0.00038 198 5PY 0.00060 0.00000 0.00031 -0.00015 0.00018 199 5PZ 0.00021 0.00037 -0.00033 -0.00097 -0.00024 200 13 C 1S 0.00034 0.00011 0.00011 -0.00014 0.00012 201 2S -0.00093 -0.00032 -0.00021 0.00031 -0.00024 202 3S -0.00465 0.00016 0.00039 0.00065 -0.00009 203 4PX -0.00084 -0.00026 -0.00047 0.00061 -0.00092 204 4PY -0.00354 -0.00025 0.00002 -0.00003 -0.00040 205 4PZ -0.00271 -0.00032 0.00011 -0.00005 0.00043 206 5PX 0.00775 -0.00017 0.00095 0.00208 -0.00062 207 5PY -0.00201 -0.00040 -0.00056 0.00041 -0.00028 208 5PZ -0.00103 -0.00067 0.00039 0.00075 0.00033 209 14 H 1S 0.00016 0.00003 0.00001 0.00000 0.00010 210 2S -0.00104 0.00020 0.00011 -0.00002 0.00009 211 15 H 1S -0.00112 -0.00016 0.00005 -0.00011 -0.00028 212 2S -0.00230 0.00002 0.00065 -0.00018 0.00053 213 16 H 1S -0.00076 0.00003 -0.00001 -0.00002 0.00010 214 2S -0.00120 0.00009 0.00027 0.00007 0.00019 215 17 H 1S -0.00082 -0.00001 -0.00005 0.00005 0.00007 216 2S -0.00113 0.00013 -0.00010 -0.00005 -0.00005 217 18 H 1S -0.00104 -0.00013 -0.00017 0.00022 -0.00025 218 2S -0.00287 -0.00013 -0.00093 0.00023 0.00004 66 67 68 69 70 66 8D-2 0.05678 67 4 Ag 1S -0.00010 0.98807 68 2S -0.00445 -0.01227 0.16606 69 3S -0.00639 0.00195 0.04125 0.04526 70 4PX -0.00012 -0.00004 0.00857 0.00572 1.00105 71 4PY -0.00177 -0.00089 -0.01832 -0.00978 0.00024 72 4PZ -0.00005 0.00029 0.00599 0.00247 0.00020 73 5PX 0.00158 0.00306 -0.01256 -0.00781 -0.00382 74 5PY 0.00301 -0.00753 0.01548 0.01268 -0.00154 75 5PZ 0.00027 0.00223 -0.00534 -0.00319 -0.00033 76 6PX -0.00014 0.00005 0.00222 -0.00137 0.00119 77 6PY -0.00319 0.00100 -0.00322 0.00708 0.00130 78 6PZ 0.00058 -0.00136 0.00576 -0.00060 0.00015 79 7D 0 0.00072 -0.00105 0.02414 0.08945 0.00017 80 7D+1 -0.00011 0.00004 -0.00404 -0.01243 0.00020 81 7D-1 0.00089 -0.00039 0.01105 0.04711 0.00042 82 7D+2 0.00232 0.00036 -0.00032 -0.00185 -0.00067 83 7D-2 0.00559 0.00034 0.00067 -0.02602 0.00002 84 8D 0 0.00041 0.00234 0.00459 0.02321 -0.00051 85 8D+1 -0.00011 -0.00029 -0.00095 -0.00343 0.00015 86 8D-1 0.00012 0.00113 0.00222 0.01273 0.00010 87 8D+2 0.00089 0.00064 -0.00079 -0.00068 0.00059 88 8D-2 0.00093 0.00022 0.00030 -0.00723 0.00007 89 5 Ag 1S 0.00037 0.00098 0.00182 -0.00082 -0.00018 90 2S -0.00338 0.00041 0.11167 0.01025 -0.00735 91 3S 0.00195 -0.00213 0.01770 -0.01689 0.00145 92 4PX 0.00006 0.00011 0.01015 0.00038 -0.00011 93 4PY 0.00048 0.00028 0.01268 -0.00081 0.00251 94 4PZ 0.00006 -0.00002 -0.00256 0.00054 -0.00015 95 5PX -0.00134 -0.00044 -0.00897 0.00032 -0.00053 96 5PY 0.00013 -0.00558 -0.02190 0.00219 -0.00428 97 5PZ 0.00018 0.00067 0.00216 -0.00260 0.00055 98 6PX -0.00063 0.00088 0.00246 0.00360 -0.00151 99 6PY -0.00369 0.00378 -0.00609 0.00352 0.00175 100 6PZ -0.00043 0.00070 -0.00552 -0.00295 -0.00056 101 7D 0 0.00062 0.00058 -0.00920 -0.04471 0.00348 102 7D+1 0.00009 0.00016 -0.00457 -0.02112 0.00036 103 7D-1 0.00009 0.00009 -0.01443 -0.02955 0.00672 104 7D+2 -0.00136 -0.00094 -0.02953 -0.05901 0.01336 105 7D-2 -0.00191 -0.00192 0.01141 0.02685 -0.00441 106 8D 0 -0.00004 -0.00079 -0.00402 -0.01192 0.00082 107 8D+1 -0.00002 -0.00033 -0.00167 -0.00566 0.00004 108 8D-1 -0.00005 -0.00098 -0.00314 -0.00803 0.00139 109 8D+2 -0.00030 -0.00165 -0.00744 -0.01621 0.00235 110 8D-2 -0.00085 0.00145 0.00140 0.00685 -0.00081 111 6 Ag 1S -0.00014 0.00142 -0.00076 -0.00091 -0.00020 112 2S -0.00509 -0.00066 -0.01848 0.00321 -0.01040 113 3S 0.00019 0.00020 -0.00130 0.00709 -0.00184 114 4PX 0.00008 -0.00020 -0.01103 -0.00164 0.00098 115 4PY -0.00022 -0.00035 0.00981 -0.00015 -0.00071 116 4PZ -0.00001 0.00001 0.00099 0.00100 -0.00035 117 5PX -0.00017 0.00086 0.01809 0.00309 -0.00146 118 5PY 0.00044 -0.00160 -0.01667 -0.00396 0.00063 119 5PZ 0.00021 -0.00061 -0.00157 -0.00186 0.00045 120 6PX 0.00279 -0.00255 0.00560 -0.00190 -0.00062 121 6PY -0.00082 0.00091 -0.00820 -0.00245 -0.00088 122 6PZ -0.00035 -0.00044 0.00213 0.00193 0.00025 123 7D 0 0.00022 -0.00023 0.00264 0.02372 0.00012 124 7D+1 0.00000 0.00048 0.00577 -0.00834 -0.00137 125 7D-1 0.00008 0.00040 -0.00584 0.03186 0.00099 126 7D+2 0.00021 0.00139 0.02100 0.00850 -0.00106 127 7D-2 -0.00051 0.00006 0.00689 0.01175 -0.00301 128 8D 0 0.00034 -0.00025 0.00195 0.00682 0.00031 129 8D+1 -0.00005 0.00020 0.00176 -0.00250 -0.00028 130 8D-1 -0.00014 0.00042 -0.00275 0.00911 0.00008 131 8D+2 0.00008 0.00010 0.00803 0.00258 -0.00025 132 8D-2 -0.00020 0.00020 0.00248 0.00327 -0.00088 133 7 Ag 1S 0.00015 0.00112 -0.00129 0.00097 -0.00013 134 2S 0.00079 -0.00151 -0.08181 -0.00121 0.00088 135 3S 0.00174 0.00252 -0.01253 -0.00307 0.00019 136 4PX 0.00095 0.00014 0.00111 0.00033 0.00071 137 4PY 0.00007 -0.00024 -0.00019 0.00080 0.00125 138 4PZ 0.00001 0.00004 0.00071 0.00124 0.00010 139 5PX -0.00065 0.00048 -0.00219 0.00020 -0.00127 140 5PY -0.00058 -0.00085 -0.00659 -0.00314 -0.00236 141 5PZ -0.00011 0.00002 -0.00104 -0.00059 -0.00021 142 6PX 0.00028 -0.00087 0.00317 -0.00297 -0.00050 143 6PY 0.00034 -0.00133 -0.00474 -0.00126 -0.00026 144 6PZ 0.00005 0.00008 -0.00070 -0.00007 -0.00007 145 7D 0 -0.00032 -0.00109 0.00164 0.01991 0.00082 146 7D+1 0.00002 0.00022 0.00266 -0.00352 0.00030 147 7D-1 0.00035 -0.00023 -0.00136 0.01080 -0.00038 148 7D+2 0.00048 -0.00010 0.00932 -0.00274 0.00354 149 7D-2 -0.00133 0.00000 0.01512 -0.00182 0.00050 150 8D 0 -0.00014 -0.00027 0.00217 0.00590 0.00009 151 8D+1 0.00002 0.00016 0.00050 -0.00106 0.00010 152 8D-1 0.00014 -0.00016 -0.00052 0.00325 0.00001 153 8D+2 0.00013 0.00010 0.00288 -0.00066 0.00099 154 8D-2 -0.00066 0.00014 0.00500 -0.00046 -0.00022 155 8 N 1S -0.00092 -0.00003 -0.00068 0.00279 0.00084 156 2S 0.00207 0.00006 0.00140 -0.00574 -0.00195 157 3S 0.00297 -0.00044 0.00460 -0.00771 -0.00341 158 4PX 0.00446 -0.00002 0.00095 -0.00826 -0.00440 159 4PY 0.00012 0.00011 0.00141 -0.00607 0.00015 160 4PZ -0.00008 -0.00004 0.00011 -0.00272 0.00006 161 5PX 0.00154 0.00092 0.00197 -0.00674 -0.00413 162 5PY -0.00039 -0.00003 -0.00011 -0.00256 0.00008 163 5PZ 0.00008 -0.00007 0.00047 0.00026 0.00002 164 9 C 1S 0.00020 0.00004 0.00015 -0.00176 -0.00006 165 2S -0.00054 0.00001 -0.00030 0.00172 0.00013 166 3S -0.00160 0.00006 0.00092 -0.00031 -0.00062 167 4PX -0.00048 -0.00009 0.00157 0.00182 0.00045 168 4PY -0.00065 0.00013 0.00663 -0.00061 0.00041 169 4PZ 0.00072 0.00004 0.00104 0.00372 -0.00111 170 5PX 0.00164 0.00056 -0.00163 0.00014 0.00046 171 5PY -0.00075 0.00025 0.00410 0.00036 0.00019 172 5PZ 0.00018 -0.00031 0.00184 0.00046 0.00021 173 10 C 1S -0.00006 0.00005 -0.00002 -0.00064 0.00014 174 2S 0.00011 -0.00009 0.00042 0.00063 -0.00038 175 3S 0.00253 0.00018 -0.00165 -0.00130 -0.00016 176 4PX 0.00070 0.00011 0.00014 -0.00197 -0.00084 177 4PY 0.00005 0.00001 -0.00023 0.00086 0.00021 178 4PZ -0.00004 0.00002 0.00021 -0.00135 0.00001 179 5PX 0.00165 0.00039 0.00010 -0.00052 -0.00066 180 5PY -0.00006 -0.00015 0.00090 0.00081 0.00014 181 5PZ 0.00004 0.00038 -0.00141 0.00028 -0.00054 182 11 C 1S -0.00006 0.00009 0.00001 -0.00154 0.00007 183 2S 0.00007 -0.00018 0.00018 0.00196 -0.00014 184 3S 0.00060 0.00066 0.00138 0.00060 -0.00148 185 4PX 0.00002 -0.00009 0.00041 0.00266 -0.00016 186 4PY 0.00080 -0.00005 -0.00521 -0.00060 -0.00041 187 4PZ -0.00014 0.00003 0.00086 0.00024 0.00010 188 5PX -0.00095 0.00000 0.00001 0.00116 0.00026 189 5PY 0.00042 0.00006 -0.00394 -0.00028 -0.00039 190 5PZ 0.00002 0.00026 0.00057 0.00097 -0.00009 191 12 C 1S -0.00002 0.00006 0.00003 -0.00127 0.00014 192 2S 0.00002 -0.00008 0.00026 0.00164 -0.00042 193 3S 0.00291 -0.00008 -0.00095 0.00076 -0.00004 194 4PX 0.00056 0.00017 0.00020 0.00079 -0.00084 195 4PY 0.00005 0.00005 0.00070 -0.00209 0.00000 196 4PZ -0.00007 -0.00006 -0.00021 0.00351 0.00000 197 5PX 0.00149 -0.00010 -0.00026 -0.00141 -0.00026 198 5PY 0.00016 -0.00003 0.00090 -0.00037 0.00012 199 5PZ 0.00002 -0.00054 -0.00152 0.00085 0.00077 200 13 C 1S 0.00023 0.00001 -0.00009 -0.00139 -0.00007 201 2S -0.00058 0.00000 0.00028 0.00229 0.00019 202 3S -0.00159 0.00051 0.00216 0.00181 -0.00092 203 4PX -0.00008 -0.00012 0.00054 -0.00181 0.00027 204 4PY -0.00079 0.00017 0.00540 -0.00392 0.00062 205 4PZ -0.00089 0.00000 -0.00122 0.00513 0.00115 206 5PX 0.00217 -0.00018 -0.00153 0.00053 0.00078 207 5PY -0.00050 0.00023 0.00317 -0.00098 0.00014 208 5PZ -0.00023 0.00090 -0.00042 -0.00063 -0.00059 209 14 H 1S 0.00009 0.00002 -0.00005 -0.00063 -0.00005 210 2S -0.00028 0.00002 -0.00047 -0.00022 0.00022 211 15 H 1S -0.00056 -0.00001 0.00059 0.00369 0.00031 212 2S -0.00084 -0.00008 -0.00147 0.00376 0.00074 213 16 H 1S -0.00028 -0.00005 -0.00008 0.00026 0.00029 214 2S -0.00036 -0.00008 0.00061 0.00035 0.00071 215 17 H 1S -0.00023 -0.00004 -0.00008 -0.00052 0.00028 216 2S -0.00033 -0.00029 -0.00108 -0.00003 0.00091 217 18 H 1S -0.00039 -0.00003 -0.00002 -0.00078 0.00028 218 2S -0.00085 0.00016 -0.00066 -0.00076 0.00062 71 72 73 74 75 71 4PY 1.00086 72 4PZ -0.00061 0.99837 73 5PX -0.00083 -0.00052 0.01258 74 5PY -0.00205 0.00144 0.00224 0.00913 75 5PZ 0.00164 0.00470 0.00025 -0.00138 0.00224 76 6PX 0.00037 0.00025 0.00269 0.00186 -0.00046 77 6PY -0.00095 0.00010 0.00065 0.00236 -0.00058 78 6PZ -0.00042 -0.00136 -0.00059 0.00000 0.00027 79 7D 0 -0.00017 0.00002 -0.01052 0.02288 -0.00376 80 7D+1 0.00015 0.00060 0.01040 -0.00030 -0.00249 81 7D-1 0.00027 0.00002 0.00008 0.01370 -0.00877 82 7D+2 -0.00014 -0.00005 0.01903 0.02246 -0.00106 83 7D-2 0.00166 0.00013 -0.02216 -0.00638 0.00185 84 8D 0 0.00047 -0.00059 -0.00247 0.00587 -0.00102 85 8D+1 0.00001 0.00011 0.00288 -0.00004 -0.00088 86 8D-1 0.00035 0.00059 0.00016 0.00366 -0.00215 87 8D+2 -0.00011 -0.00006 0.00512 0.00599 -0.00027 88 8D-2 0.00039 0.00005 -0.00610 -0.00196 0.00052 89 5 Ag 1S -0.00041 0.00006 0.00418 0.00395 -0.00060 90 2S -0.01828 0.00376 0.01574 0.01978 -0.00317 91 3S -0.00175 -0.00073 -0.00203 -0.00204 0.00293 92 4PX -0.00091 0.00020 -0.00102 0.00010 -0.00013 93 4PY 0.00103 -0.00014 -0.00510 -0.00350 0.00064 94 4PZ 0.00005 -0.00035 0.00036 0.00031 -0.00008 95 5PX 0.00061 0.00004 0.00147 -0.00028 -0.00010 96 5PY -0.00292 -0.00003 0.00501 0.00339 -0.00006 97 5PZ 0.00015 -0.00010 -0.00031 -0.00035 0.00006 98 6PX -0.00098 0.00038 0.00236 0.00153 -0.00090 99 6PY -0.00045 0.00046 0.00211 0.00380 -0.00112 100 6PZ 0.00079 0.00023 -0.00003 -0.00162 -0.00011 101 7D 0 0.00687 -0.00574 -0.01027 -0.01437 0.01345 102 7D+1 0.00484 0.00322 -0.00161 -0.01234 -0.00618 103 7D-1 0.00854 0.00625 -0.01463 -0.01980 -0.01515 104 7D+2 0.00483 -0.00351 -0.01983 -0.02242 0.00921 105 7D-2 -0.01694 0.00515 0.00665 0.03385 -0.01169 106 8D 0 0.00148 -0.00123 -0.00320 -0.00411 0.00372 107 8D+1 0.00112 0.00080 -0.00054 -0.00347 -0.00176 108 8D-1 0.00162 0.00145 -0.00412 -0.00546 -0.00421 109 8D+2 0.00045 -0.00060 -0.00509 -0.00596 0.00250 110 8D-2 -0.00335 0.00103 0.00190 0.00926 -0.00320 111 6 Ag 1S 0.00040 -0.00001 0.00085 0.00125 -0.00059 112 2S -0.00822 0.00079 0.01772 0.01520 -0.00135 113 3S 0.00158 0.00047 0.00341 0.00275 -0.00158 114 4PX 0.00076 -0.00039 -0.00147 -0.00061 0.00051 115 4PY -0.00145 0.00041 0.00166 0.00053 -0.00007 116 4PZ -0.00036 0.00000 0.00089 0.00082 0.00008 117 5PX -0.00170 0.00095 0.00310 0.00145 -0.00103 118 5PY 0.00041 -0.00079 -0.00155 -0.00062 0.00078 119 5PZ 0.00002 0.00010 -0.00096 -0.00074 -0.00021 120 6PX -0.00088 -0.00017 -0.00052 -0.00047 0.00072 121 6PY 0.00004 -0.00017 0.00146 -0.00018 0.00009 122 6PZ -0.00065 0.00023 -0.00001 0.00128 -0.00014 123 7D 0 0.00006 0.00068 0.00072 0.00221 -0.00047 124 7D+1 -0.00050 0.00018 0.00217 0.00028 0.00052 125 7D-1 0.00070 0.00047 -0.00252 0.00828 -0.00009 126 7D+2 0.00154 -0.00001 0.00212 -0.00192 0.00213 127 7D-2 -0.00154 0.00064 0.00203 0.00370 -0.00130 128 8D 0 -0.00011 0.00012 -0.00015 0.00058 -0.00004 129 8D+1 -0.00004 0.00002 0.00061 0.00003 0.00015 130 8D-1 0.00039 0.00005 -0.00048 0.00233 0.00005 131 8D+2 0.00010 0.00010 0.00053 -0.00033 0.00049 132 8D-2 -0.00027 0.00005 0.00071 0.00103 -0.00034 133 7 Ag 1S 0.00018 -0.00004 -0.00053 0.00067 -0.00019 134 2S 0.00119 -0.00163 -0.00455 0.00434 0.00128 135 3S 0.00031 0.00140 -0.00082 0.00134 -0.00162 136 4PX 0.00094 -0.00008 -0.00121 -0.00186 0.00014 137 4PY -0.00036 0.00012 -0.00255 0.00093 -0.00029 138 4PZ -0.00009 -0.00007 -0.00035 0.00053 0.00013 139 5PX -0.00187 0.00046 0.00260 0.00302 -0.00040 140 5PY 0.00111 -0.00091 0.00379 -0.00072 0.00078 141 5PZ 0.00032 0.00021 0.00034 -0.00042 -0.00034 142 6PX -0.00081 0.00027 0.00041 -0.00019 0.00016 143 6PY -0.00003 -0.00042 -0.00011 -0.00022 0.00058 144 6PZ 0.00010 -0.00011 -0.00003 -0.00030 0.00021 145 7D 0 -0.00137 0.00041 -0.00077 0.00241 -0.00072 146 7D+1 -0.00016 -0.00025 -0.00055 -0.00064 0.00030 147 7D-1 0.00049 0.00061 -0.00011 0.00163 -0.00140 148 7D+2 0.00023 0.00037 -0.00445 -0.00228 -0.00031 149 7D-2 -0.00187 0.00075 0.00094 0.00121 -0.00094 150 8D 0 -0.00016 -0.00001 -0.00024 0.00065 -0.00019 151 8D+1 0.00011 -0.00003 -0.00017 -0.00028 0.00005 152 8D-1 -0.00002 0.00006 -0.00009 0.00058 -0.00030 153 8D+2 0.00040 -0.00003 -0.00146 -0.00075 -0.00004 154 8D-2 -0.00026 0.00003 0.00040 0.00040 -0.00023 155 8 N 1S 0.00033 -0.00003 -0.00259 -0.00027 -0.00011 156 2S -0.00078 0.00008 0.00572 0.00046 0.00023 157 3S -0.00163 0.00020 0.00902 0.00126 0.00022 158 4PX -0.00147 0.00011 0.01060 0.00018 0.00013 159 4PY 0.00018 0.00001 0.00067 -0.00087 0.00013 160 4PZ 0.00002 -0.00001 0.00026 -0.00050 -0.00016 161 5PX -0.00121 0.00001 0.00889 0.00072 0.00008 162 5PY 0.00006 0.00003 0.00038 -0.00031 0.00006 163 5PZ 0.00000 0.00012 -0.00005 0.00007 -0.00005 164 9 C 1S 0.00001 0.00001 0.00049 -0.00025 0.00001 165 2S 0.00000 -0.00003 -0.00081 0.00031 -0.00007 166 3S -0.00034 -0.00002 0.00046 0.00053 -0.00012 167 4PX -0.00002 0.00000 -0.00125 0.00031 0.00011 168 4PY 0.00004 0.00014 0.00039 -0.00023 -0.00029 169 4PZ -0.00047 0.00005 0.00109 0.00093 0.00011 170 5PX 0.00032 -0.00022 -0.00086 -0.00059 0.00020 171 5PY 0.00004 0.00007 -0.00015 -0.00016 -0.00013 172 5PZ -0.00010 0.00002 -0.00033 0.00006 0.00004 173 10 C 1S 0.00005 -0.00001 -0.00024 0.00006 0.00004 174 2S -0.00014 0.00004 0.00078 -0.00001 -0.00008 175 3S -0.00002 -0.00004 0.00116 -0.00055 0.00005 176 4PX -0.00021 0.00004 0.00221 0.00007 -0.00021 177 4PY 0.00005 0.00000 0.00013 0.00058 -0.00032 178 4PZ -0.00001 0.00001 0.00006 -0.00013 -0.00015 179 5PX -0.00020 -0.00010 0.00150 0.00016 0.00009 180 5PY -0.00007 0.00005 -0.00001 0.00032 -0.00019 181 5PZ -0.00010 -0.00002 0.00055 0.00027 -0.00005 182 11 C 1S 0.00005 -0.00001 -0.00006 -0.00013 -0.00003 183 2S -0.00010 0.00002 0.00021 0.00023 0.00004 184 3S -0.00062 0.00004 0.00216 0.00084 -0.00012 185 4PX -0.00010 0.00002 0.00005 0.00013 0.00004 186 4PY -0.00007 -0.00009 0.00057 0.00077 -0.00004 187 4PZ 0.00001 0.00000 -0.00042 -0.00016 0.00024 188 5PX 0.00015 0.00000 -0.00106 -0.00004 -0.00001 189 5PY 0.00001 -0.00009 0.00047 0.00040 0.00001 190 5PZ 0.00003 -0.00011 -0.00017 0.00010 0.00011 191 12 C 1S 0.00005 0.00000 -0.00008 -0.00002 -0.00001 192 2S -0.00014 0.00001 0.00061 0.00012 0.00000 193 3S -0.00016 0.00001 0.00060 -0.00028 0.00011 194 4PX -0.00025 -0.00002 0.00122 0.00030 0.00020 195 4PY -0.00007 0.00001 -0.00029 -0.00029 0.00022 196 4PZ 0.00001 0.00000 -0.00024 0.00040 -0.00004 197 5PX -0.00021 0.00008 0.00119 -0.00011 -0.00001 198 5PY -0.00007 0.00002 -0.00032 -0.00008 0.00010 199 5PZ 0.00027 -0.00003 -0.00107 -0.00013 0.00008 200 13 C 1S 0.00000 -0.00001 0.00046 -0.00019 0.00003 201 2S 0.00001 0.00004 -0.00098 0.00039 -0.00004 202 3S -0.00026 0.00005 0.00046 0.00104 -0.00007 203 4PX -0.00002 0.00008 -0.00008 0.00002 -0.00019 204 4PY 0.00019 0.00007 -0.00095 -0.00132 0.00037 205 4PZ 0.00045 -0.00006 -0.00259 0.00045 0.00035 206 5PX 0.00017 0.00011 -0.00113 -0.00048 -0.00001 207 5PY 0.00005 0.00003 -0.00045 -0.00056 0.00006 208 5PZ 0.00004 -0.00011 0.00086 -0.00016 0.00002 209 14 H 1S 0.00000 0.00000 0.00022 0.00001 0.00000 210 2S 0.00017 -0.00002 -0.00054 -0.00018 0.00002 211 15 H 1S 0.00006 0.00000 -0.00144 0.00039 0.00004 212 2S 0.00029 -0.00004 -0.00207 0.00022 0.00011 213 16 H 1S 0.00010 -0.00001 -0.00067 -0.00020 -0.00004 214 2S 0.00023 -0.00005 -0.00134 -0.00035 0.00000 215 17 H 1S 0.00011 0.00000 -0.00047 -0.00026 -0.00001 216 2S 0.00033 -0.00001 -0.00146 -0.00042 0.00004 217 18 H 1S 0.00010 0.00001 -0.00067 -0.00025 -0.00022 218 2S 0.00030 -0.00006 -0.00115 -0.00054 -0.00020 76 77 78 79 80 76 6PX 0.01074 77 6PY 0.00468 0.00580 78 6PZ -0.00084 -0.00079 0.00141 79 7D 0 -0.02058 0.02364 0.00016 0.75457 80 7D+1 0.03080 0.01452 0.00757 -0.00004 0.75424 81 7D-1 0.01197 0.01931 -0.01972 0.00033 -0.00070 82 7D+2 0.02391 0.01752 -0.00054 -0.00039 -0.00047 83 7D-2 -0.01284 -0.00433 0.00175 0.00073 0.00219 84 8D 0 -0.00561 0.00649 0.00009 0.20742 0.00085 85 8D+1 0.00891 0.00418 0.00202 0.00046 0.21016 86 8D-1 0.00349 0.00548 -0.00550 -0.00133 -0.00020 87 8D+2 0.00648 0.00483 -0.00014 0.00034 -0.00076 88 8D-2 -0.00353 -0.00113 0.00049 -0.00006 0.00099 89 5 Ag 1S -0.00245 -0.00231 -0.00052 0.00054 -0.00022 90 2S 0.00484 -0.00304 0.00565 -0.00899 -0.00698 91 3S 0.00083 -0.00496 0.00220 -0.04933 -0.02401 92 4PX 0.00032 -0.00046 0.00088 -0.00357 0.00002 93 4PY 0.00249 0.00001 0.00017 -0.00706 -0.00663 94 4PZ -0.00021 0.00012 0.00028 0.00580 -0.00333 95 5PX 0.00117 0.00107 -0.00133 0.00777 0.00264 96 5PY 0.00222 0.00343 -0.00135 0.01808 0.01477 97 5PZ -0.00005 -0.00088 -0.00008 -0.01475 0.01031 98 6PX -0.00039 0.00020 -0.00024 0.01048 0.00450 99 6PY 0.01054 0.00576 -0.00211 0.00257 0.03489 100 6PZ -0.00088 -0.00090 -0.00064 -0.00165 0.00259 101 7D 0 -0.00010 -0.01106 0.00151 -0.00668 -0.00751 102 7D+1 -0.00225 -0.00559 -0.00338 -0.00846 -0.00094 103 7D-1 -0.02701 -0.01434 0.00318 -0.01544 0.01013 104 7D+2 0.01185 -0.00700 0.00089 -0.00113 -0.01108 105 7D-2 0.00312 -0.00600 -0.00374 0.00457 0.00222 106 8D 0 -0.00009 -0.00281 0.00032 0.00008 -0.00024 107 8D+1 -0.00062 -0.00144 -0.00091 -0.00088 -0.00061 108 8D-1 -0.00787 -0.00416 0.00097 -0.00122 0.00029 109 8D+2 0.00328 -0.00199 0.00027 0.00049 -0.00180 110 8D-2 0.00065 -0.00182 -0.00101 0.00101 0.00015 111 6 Ag 1S -0.00198 -0.00086 -0.00050 -0.00030 0.00052 112 2S 0.00274 0.00697 0.00216 0.00260 0.00656 113 3S -0.00399 0.00174 0.00173 0.02384 -0.01519 114 4PX -0.00103 0.00079 0.00031 0.00007 -0.00148 115 4PY 0.00045 -0.00014 0.00067 -0.00003 0.00053 116 4PZ -0.00032 0.00016 0.00022 0.00073 0.00018 117 5PX -0.00004 -0.00121 -0.00012 0.00110 0.00261 118 5PY 0.00108 -0.00001 -0.00131 -0.00237 0.00072 119 5PZ 0.00086 -0.00006 -0.00011 -0.00019 0.00064 120 6PX -0.00542 -0.00362 0.00147 -0.00428 -0.02895 121 6PY 0.00405 0.00187 -0.00115 -0.00412 0.02187 122 6PZ 0.00158 0.00116 0.00021 0.00037 0.00391 123 7D 0 -0.00380 0.00494 -0.00007 -0.00138 -0.00006 124 7D+1 -0.02371 -0.01542 0.00280 -0.00002 -0.00052 125 7D-1 0.01265 0.01306 -0.00104 -0.00129 -0.00042 126 7D+2 0.00796 0.00217 -0.00261 -0.00276 0.00087 127 7D-2 0.01161 0.00656 0.00042 -0.00071 0.00252 128 8D 0 -0.00096 0.00132 -0.00003 -0.00005 -0.00016 129 8D+1 -0.00697 -0.00453 0.00082 -0.00022 -0.00047 130 8D-1 0.00357 0.00383 -0.00037 -0.00054 -0.00007 131 8D+2 0.00237 0.00043 -0.00073 -0.00160 0.00018 132 8D-2 0.00334 0.00180 0.00013 -0.00022 0.00062 133 7 Ag 1S -0.00068 -0.00017 -0.00065 -0.00090 0.00008 134 2S 0.00115 0.01036 0.00059 0.00205 -0.00277 135 3S 0.00233 0.00236 0.00023 0.01829 0.01582 136 4PX -0.00101 -0.00066 0.00005 -0.00065 -0.00006 137 4PY 0.00068 0.00120 0.00053 0.00136 -0.00081 138 4PZ -0.00053 -0.00012 0.00001 0.00049 0.00033 139 5PX 0.00027 0.00024 0.00006 0.00157 0.00291 140 5PY -0.00081 -0.00108 -0.00066 -0.00290 -0.00139 141 5PZ 0.00070 0.00035 0.00000 -0.00086 -0.00051 142 6PX -0.00575 -0.00311 0.00153 0.00959 -0.03009 143 6PY -0.00273 -0.00128 0.00049 -0.00179 -0.01838 144 6PZ -0.00100 -0.00054 -0.00007 -0.00286 -0.00307 145 7D 0 -0.00243 0.00664 0.00257 0.00090 -0.00045 146 7D+1 0.02789 0.01118 -0.00461 0.00067 0.00040 147 7D-1 0.00923 0.00913 -0.00222 -0.00128 -0.00141 148 7D+2 -0.01013 -0.00475 0.00197 0.00040 -0.00119 149 7D-2 -0.00632 -0.00162 0.00001 0.00000 -0.00030 150 8D 0 -0.00066 0.00177 0.00078 -0.00005 -0.00008 151 8D+1 0.00819 0.00334 -0.00134 0.00003 0.00011 152 8D-1 0.00267 0.00267 -0.00066 -0.00001 -0.00021 153 8D+2 -0.00295 -0.00138 0.00059 0.00004 -0.00029 154 8D-2 -0.00175 -0.00046 0.00004 -0.00015 -0.00001 155 8 N 1S 0.00218 0.00327 0.00048 0.00031 -0.00042 156 2S -0.00384 -0.00619 -0.00089 -0.00097 0.00098 157 3S -0.00085 -0.00476 -0.00081 0.00056 0.00197 158 4PX 0.00675 0.00170 0.00113 -0.00136 0.00187 159 4PY 0.00076 -0.00138 0.00050 -0.00008 -0.00006 160 4PZ 0.00145 0.00135 -0.00119 0.00005 0.00002 161 5PX 0.00251 -0.00128 -0.00020 -0.00442 0.00294 162 5PY 0.00020 -0.00062 0.00020 0.00000 -0.00014 163 5PZ -0.00037 -0.00039 0.00018 0.00013 0.00056 164 9 C 1S 0.00136 0.00111 0.00036 -0.00006 -0.00005 165 2S -0.00178 -0.00159 -0.00074 0.00004 -0.00010 166 3S -0.00012 -0.00021 -0.00067 -0.00044 0.00296 167 4PX 0.00216 0.00268 0.00151 0.00026 0.00012 168 4PY -0.01009 -0.00680 0.00279 0.00031 -0.00021 169 4PZ 0.00418 0.00351 0.00277 -0.00022 0.00058 170 5PX 0.00113 0.00123 -0.00004 -0.00126 -0.00388 171 5PY -0.00362 -0.00227 0.00108 -0.00105 0.00156 172 5PZ -0.00022 -0.00036 0.00023 0.00144 -0.00108 173 10 C 1S 0.00097 0.00089 -0.00010 0.00006 -0.00001 174 2S -0.00121 -0.00101 0.00021 -0.00009 0.00026 175 3S 0.00008 -0.00016 -0.00010 -0.00032 -0.00183 176 4PX -0.00557 -0.00543 -0.00112 -0.00029 0.00016 177 4PY -0.00971 -0.00523 0.00226 0.00013 -0.00017 178 4PZ 0.00427 0.00443 0.00142 0.00002 0.00002 179 5PX -0.00014 -0.00092 -0.00013 -0.00109 -0.00326 180 5PY -0.00421 -0.00242 0.00088 0.00074 0.00006 181 5PZ 0.00142 0.00146 0.00009 -0.00137 0.00025 182 11 C 1S 0.00179 0.00174 0.00032 0.00003 -0.00005 183 2S -0.00231 -0.00244 -0.00040 -0.00001 0.00012 184 3S -0.00112 -0.00175 -0.00003 -0.00176 0.00054 185 4PX -0.00334 -0.00345 -0.00022 -0.00010 0.00012 186 4PY -0.00138 -0.00060 -0.00028 -0.00011 0.00006 187 4PZ 0.00334 0.00262 0.00000 0.00010 0.00010 188 5PX 0.00015 0.00069 0.00016 0.00014 0.00078 189 5PY -0.00019 0.00016 -0.00015 -0.00076 0.00016 190 5PZ 0.00096 0.00073 0.00021 -0.00060 -0.00259 191 12 C 1S 0.00084 0.00085 -0.00001 0.00002 -0.00009 192 2S -0.00099 -0.00104 0.00010 -0.00016 0.00024 193 3S 0.00048 0.00013 0.00091 0.00102 0.00028 194 4PX 0.00115 0.00040 -0.00006 -0.00013 0.00051 195 4PY 0.00798 0.00361 -0.00246 0.00015 0.00000 196 4PZ -0.00627 -0.00526 0.00012 0.00001 0.00001 197 5PX -0.00025 -0.00080 -0.00007 0.00039 0.00204 198 5PY 0.00323 0.00162 -0.00098 0.00057 -0.00030 199 5PZ -0.00050 0.00010 -0.00021 0.00144 -0.00103 200 13 C 1S 0.00165 0.00143 0.00033 0.00001 0.00010 201 2S -0.00185 -0.00145 -0.00025 0.00003 0.00014 202 3S -0.00049 -0.00062 0.00003 -0.00184 -0.00128 203 4PX -0.00067 -0.00067 -0.00005 -0.00007 -0.00027 204 4PY 0.00967 0.00381 -0.00214 0.00034 -0.00029 205 4PZ -0.00653 -0.00444 0.00068 0.00030 -0.00044 206 5PX -0.00010 0.00027 0.00079 0.00153 0.00200 207 5PY 0.00425 0.00183 -0.00085 -0.00120 0.00117 208 5PZ -0.00109 -0.00126 0.00025 -0.00306 -0.00030 209 14 H 1S 0.00039 0.00033 -0.00017 0.00000 -0.00001 210 2S 0.00058 0.00088 -0.00007 0.00028 0.00032 211 15 H 1S 0.00006 0.00085 0.00149 0.00015 0.00000 212 2S -0.00020 0.00088 0.00111 0.00030 -0.00012 213 16 H 1S 0.00257 0.00274 0.00080 0.00008 -0.00006 214 2S 0.00124 0.00152 0.00069 0.00071 -0.00108 215 17 H 1S 0.00149 0.00151 0.00008 0.00005 -0.00015 216 2S 0.00080 0.00123 -0.00016 0.00096 -0.00032 217 18 H 1S 0.00079 0.00084 -0.00041 0.00002 -0.00019 218 2S -0.00026 0.00012 -0.00044 -0.00072 -0.00094 81 82 83 84 85 81 7D-1 0.75332 82 7D+2 -0.00209 0.74867 83 7D-2 -0.00016 -0.00346 0.74417 84 8D 0 -0.00150 0.00070 -0.00023 0.05713 85 8D+1 -0.00016 -0.00072 0.00085 0.00037 0.05864 86 8D-1 0.21011 -0.00076 0.00009 -0.00079 -0.00005 87 8D+2 -0.00095 0.20672 -0.00114 0.00033 -0.00037 88 8D-2 0.00012 -0.00144 0.20548 -0.00013 0.00034 89 5 Ag 1S 0.00026 0.00248 0.00044 -0.00078 -0.00061 90 2S -0.00765 0.00287 0.02380 -0.00275 -0.00146 91 3S -0.01852 -0.01511 0.07409 -0.01338 -0.00663 92 4PX -0.00516 -0.01263 -0.00040 -0.00067 0.00013 93 4PY -0.00834 -0.00839 0.01837 -0.00154 -0.00133 94 4PZ -0.00655 0.00360 -0.00513 0.00128 -0.00078 95 5PX 0.00989 0.02568 -0.01305 0.00212 0.00072 96 5PY 0.02407 0.01557 -0.04144 0.00521 0.00413 97 5PZ 0.01629 -0.00888 0.01291 -0.00410 0.00287 98 6PX 0.00027 -0.00894 -0.00886 0.00279 0.00129 99 6PY 0.01917 -0.00708 0.00878 0.00063 0.01028 100 6PZ 0.00411 -0.00168 0.00550 -0.00040 0.00078 101 7D 0 -0.01584 -0.00444 0.00244 -0.00060 -0.00061 102 7D+1 0.01175 -0.01089 0.00091 -0.00103 -0.00026 103 7D-1 0.01473 -0.00655 0.01484 -0.00124 0.00084 104 7D+2 -0.00308 0.01466 0.02803 0.00162 -0.00227 105 7D-2 0.01481 0.02836 -0.00622 0.00055 0.00064 106 8D 0 -0.00151 -0.00082 -0.00082 0.00037 0.00033 107 8D+1 0.00126 -0.00097 -0.00062 0.00013 -0.00018 108 8D-1 0.00171 -0.00108 0.00187 0.00050 -0.00048 109 8D+2 -0.00044 0.00200 0.00699 0.00066 -0.00027 110 8D-2 0.00095 0.00409 0.00071 0.00011 0.00005 111 6 Ag 1S -0.00051 0.00145 -0.00015 -0.00027 0.00018 112 2S 0.00584 0.02049 -0.00888 0.00178 0.00195 113 3S -0.03612 0.00958 -0.01370 0.00688 -0.00449 114 4PX -0.00102 -0.00096 0.00320 0.00026 -0.00031 115 4PY 0.00067 -0.00178 -0.00158 0.00012 0.00006 116 4PZ -0.00050 0.00000 -0.00065 0.00011 0.00002 117 5PX 0.00236 0.00219 -0.00106 0.00005 0.00072 118 5PY 0.00960 0.00181 0.00314 -0.00069 0.00026 119 5PZ 0.00016 0.00232 0.00100 0.00005 0.00019 120 6PX -0.01126 0.00894 -0.01625 -0.00112 -0.00844 121 6PY 0.01431 -0.00276 0.01043 -0.00111 0.00637 122 6PZ 0.00087 -0.00355 -0.00059 0.00010 0.00114 123 7D 0 0.00100 -0.00280 0.00093 -0.00011 -0.00019 124 7D+1 0.00054 0.00073 -0.00255 -0.00022 -0.00050 125 7D-1 0.00321 0.00156 0.00141 -0.00116 -0.00022 126 7D+2 -0.00188 -0.00646 -0.00378 -0.00079 0.00043 127 7D-2 0.00149 0.00439 0.00134 -0.00063 0.00099 128 8D 0 0.00107 -0.00084 0.00077 0.00003 -0.00009 129 8D+1 0.00031 0.00033 -0.00103 -0.00011 -0.00024 130 8D-1 0.00140 -0.00050 0.00028 -0.00038 -0.00005 131 8D+2 0.00062 -0.00264 -0.00133 -0.00048 0.00011 132 8D-2 0.00008 0.00130 -0.00070 -0.00019 0.00027 133 7 Ag 1S -0.00049 0.00013 0.00004 -0.00019 -0.00001 134 2S -0.00106 0.00622 0.01829 0.00188 -0.00093 135 3S -0.01220 -0.00340 -0.00038 0.00552 0.00472 136 4PX -0.00064 -0.00197 -0.00011 -0.00011 -0.00018 137 4PY 0.00060 -0.00042 0.00254 0.00017 -0.00016 138 4PZ -0.00050 0.00008 0.00037 -0.00002 0.00003 139 5PX -0.00041 0.00279 -0.00057 0.00052 0.00095 140 5PY 0.00316 0.00132 -0.00068 -0.00075 -0.00042 141 5PZ 0.00088 0.00001 0.00004 -0.00015 -0.00007 142 6PX -0.01746 0.00652 -0.00831 0.00282 -0.00872 143 6PY -0.00660 0.00348 -0.00698 -0.00038 -0.00536 144 6PZ -0.00246 0.00291 -0.00068 -0.00083 -0.00091 145 7D 0 0.00087 0.00001 0.00009 0.00012 0.00004 146 7D+1 -0.00132 -0.00020 0.00046 -0.00013 0.00013 147 7D-1 0.00212 -0.00053 -0.00115 -0.00012 -0.00027 148 7D+2 0.00003 -0.00174 0.00097 -0.00039 -0.00042 149 7D-2 0.00077 -0.00158 -0.00046 -0.00071 0.00007 150 8D 0 0.00033 -0.00062 -0.00096 -0.00006 0.00002 151 8D+1 -0.00039 -0.00007 0.00028 -0.00007 0.00005 152 8D-1 0.00040 -0.00015 -0.00017 0.00005 -0.00004 153 8D+2 -0.00032 -0.00115 0.00031 -0.00014 -0.00012 154 8D-2 0.00020 -0.00005 -0.00047 -0.00024 0.00004 155 8 N 1S -0.00020 -0.00102 0.00091 0.00000 -0.00007 156 2S 0.00037 0.00260 -0.00217 -0.00005 0.00017 157 3S 0.00250 0.00455 -0.00383 0.00041 0.00048 158 4PX 0.00108 0.00437 -0.00404 0.00006 0.00048 159 4PY -0.00004 -0.00013 -0.00011 0.00002 -0.00001 160 4PZ -0.00004 -0.00005 -0.00001 0.00006 0.00000 161 5PX -0.00285 0.00245 -0.00378 -0.00105 0.00084 162 5PY -0.00030 0.00031 0.00024 0.00003 -0.00004 163 5PZ -0.00075 0.00013 0.00046 0.00003 0.00016 164 9 C 1S 0.00004 -0.00006 -0.00008 0.00004 -0.00002 165 2S 0.00001 0.00017 0.00016 -0.00009 0.00003 166 3S -0.00094 0.00117 -0.00007 -0.00021 0.00090 167 4PX -0.00005 0.00012 0.00009 -0.00003 -0.00003 168 4PY -0.00007 -0.00070 -0.00106 0.00006 -0.00010 169 4PZ 0.00046 0.00145 -0.00116 -0.00015 0.00018 170 5PX 0.00113 -0.00153 -0.00239 -0.00031 -0.00115 171 5PY 0.00077 -0.00032 -0.00055 -0.00034 0.00042 172 5PZ 0.00168 0.00051 0.00025 0.00037 -0.00031 173 10 C 1S -0.00003 -0.00010 0.00018 -0.00001 -0.00001 174 2S 0.00025 0.00043 -0.00022 0.00003 0.00009 175 3S -0.00034 -0.00058 -0.00249 0.00007 -0.00055 176 4PX 0.00022 0.00052 -0.00078 0.00000 0.00010 177 4PY -0.00008 -0.00028 0.00029 0.00002 -0.00007 178 4PZ 0.00001 0.00007 -0.00003 -0.00001 0.00003 179 5PX 0.00046 0.00003 -0.00191 -0.00027 -0.00093 180 5PY -0.00017 -0.00039 0.00034 0.00019 0.00002 181 5PZ 0.00078 0.00103 -0.00043 -0.00037 0.00009 182 11 C 1S -0.00002 -0.00015 0.00011 -0.00001 0.00000 183 2S 0.00017 0.00031 -0.00017 0.00002 0.00003 184 3S -0.00100 0.00229 -0.00155 -0.00046 0.00020 185 4PX 0.00007 0.00033 -0.00022 0.00001 0.00004 186 4PY 0.00000 0.00071 0.00074 -0.00001 0.00003 187 4PZ -0.00005 -0.00016 -0.00007 -0.00001 -0.00003 188 5PX 0.00112 0.00025 0.00077 0.00000 0.00022 189 5PY 0.00039 0.00069 0.00035 -0.00019 0.00006 190 5PZ 0.00174 0.00001 -0.00022 -0.00022 -0.00075 191 12 C 1S 0.00002 -0.00012 0.00016 0.00001 -0.00002 192 2S 0.00025 0.00045 -0.00027 -0.00003 0.00006 193 3S -0.00163 0.00014 -0.00191 0.00040 0.00002 194 4PX 0.00007 0.00061 -0.00073 -0.00009 0.00007 195 4PY 0.00003 -0.00013 -0.00008 0.00003 0.00003 196 4PZ -0.00006 -0.00004 0.00004 -0.00001 0.00000 197 5PX -0.00282 -0.00009 -0.00129 0.00020 0.00056 198 5PY 0.00023 -0.00048 -0.00017 0.00013 -0.00009 199 5PZ 0.00182 -0.00125 0.00022 0.00039 -0.00032 200 13 C 1S -0.00005 -0.00003 -0.00003 0.00005 0.00000 201 2S -0.00003 0.00015 0.00008 -0.00010 0.00007 202 3S 0.00084 0.00142 0.00007 -0.00068 -0.00030 203 4PX 0.00026 0.00034 0.00007 0.00004 0.00003 204 4PY -0.00014 -0.00111 -0.00061 0.00006 -0.00009 205 4PZ -0.00046 -0.00160 0.00130 -0.00004 -0.00026 206 5PX -0.00301 -0.00073 -0.00100 0.00051 0.00053 207 5PY 0.00002 -0.00042 -0.00043 -0.00035 0.00035 208 5PZ -0.00315 -0.00048 0.00015 -0.00085 -0.00008 209 14 H 1S 0.00000 -0.00005 -0.00002 0.00000 -0.00001 210 2S 0.00058 -0.00034 0.00042 0.00006 0.00007 211 15 H 1S -0.00004 -0.00023 0.00022 -0.00009 0.00000 212 2S -0.00117 -0.00067 0.00138 -0.00002 -0.00006 213 16 H 1S -0.00003 -0.00025 0.00031 0.00001 -0.00002 214 2S -0.00063 -0.00127 0.00048 0.00016 -0.00032 215 17 H 1S -0.00002 -0.00028 0.00030 0.00003 -0.00004 216 2S 0.00001 -0.00159 0.00050 0.00027 -0.00010 217 18 H 1S 0.00003 -0.00007 0.00030 0.00001 0.00003 218 2S -0.00092 -0.00173 0.00086 -0.00020 -0.00018 86 87 88 89 90 86 8D-1 0.05868 87 8D+2 -0.00030 0.05719 88 8D-2 0.00007 -0.00047 0.05679 89 5 Ag 1S -0.00073 -0.00091 0.00196 0.98545 90 2S -0.00165 0.00188 0.00587 -0.01299 0.22254 91 3S -0.00461 -0.00388 0.02025 -0.00914 0.05501 92 4PX -0.00106 -0.00257 -0.00039 0.00118 0.02232 93 4PY -0.00175 -0.00174 0.00362 -0.00008 -0.00107 94 4PZ -0.00165 0.00065 -0.00098 -0.00038 -0.00636 95 5PX 0.00264 0.00691 -0.00359 0.01173 -0.02012 96 5PY 0.00688 0.00443 -0.01147 -0.00086 0.00002 97 5PZ 0.00461 -0.00242 0.00357 -0.00263 0.00547 98 6PX -0.00005 -0.00243 -0.00246 0.00162 0.00597 99 6PY 0.00542 -0.00224 0.00249 0.00044 -0.00054 100 6PZ 0.00109 -0.00041 0.00153 0.00164 -0.00603 101 7D 0 -0.00177 -0.00152 -0.00002 0.00006 0.02680 102 7D+1 0.00181 -0.00089 -0.00014 -0.00002 0.00828 103 7D-1 0.00173 -0.00066 0.00251 -0.00003 0.00032 104 7D+2 0.00058 0.00549 0.00712 0.00004 0.00624 105 7D-2 0.00148 0.00419 -0.00174 0.00010 -0.00025 106 8D 0 0.00030 -0.00035 -0.00039 0.00339 0.00301 107 8D+1 -0.00008 0.00032 -0.00027 0.00102 0.00090 108 8D-1 -0.00020 0.00002 0.00008 -0.00004 0.00025 109 8D+2 0.00027 0.00096 0.00174 -0.00055 0.00420 110 8D-2 -0.00047 0.00013 0.00018 0.00019 -0.00057 111 6 Ag 1S -0.00048 0.00020 -0.00019 0.00136 0.00060 112 2S 0.00268 0.00737 -0.00313 0.00154 0.11318 113 3S -0.01031 0.00276 -0.00376 -0.00010 0.00320 114 4PX -0.00009 -0.00020 0.00091 -0.00019 -0.00789 115 4PY 0.00041 -0.00028 -0.00032 0.00037 0.01967 116 4PZ -0.00007 0.00006 -0.00007 0.00005 0.00351 117 5PX 0.00044 0.00054 -0.00039 0.00475 0.01668 118 5PY 0.00268 0.00034 0.00087 -0.00470 -0.02166 119 5PZ -0.00002 0.00057 0.00026 -0.00071 -0.00282 120 6PX -0.00315 0.00265 -0.00465 -0.00314 0.00680 121 6PY 0.00417 -0.00064 0.00286 0.00260 0.00310 122 6PZ 0.00033 -0.00100 -0.00017 -0.00053 0.00603 123 7D 0 0.00040 -0.00149 0.00033 0.00074 -0.01087 124 7D+1 0.00008 0.00003 -0.00061 -0.00011 -0.00708 125 7D-1 0.00145 -0.00051 0.00016 -0.00029 0.00873 126 7D+2 0.00039 -0.00251 -0.00109 0.00272 0.00088 127 7D-2 0.00020 0.00134 -0.00063 -0.00040 -0.02747 128 8D 0 0.00034 -0.00046 0.00024 -0.00076 -0.00376 129 8D+1 0.00007 0.00005 -0.00027 -0.00054 -0.00137 130 8D-1 0.00056 -0.00038 0.00001 0.00071 0.00204 131 8D+2 0.00040 -0.00096 -0.00038 -0.00100 0.00165 132 8D-2 -0.00003 0.00040 -0.00047 -0.00196 -0.00669 133 7 Ag 1S -0.00012 0.00019 0.00016 0.00145 -0.00056 134 2S 0.00068 0.00258 0.00497 -0.00142 -0.03526 135 3S -0.00357 -0.00082 -0.00021 0.00134 -0.00164 136 4PX -0.00023 -0.00062 0.00026 0.00032 -0.01017 137 4PY -0.00004 -0.00036 0.00033 -0.00055 -0.00552 138 4PZ -0.00009 -0.00007 -0.00003 -0.00002 -0.00050 139 5PX -0.00001 0.00097 -0.00036 0.00242 0.01811 140 5PY 0.00105 0.00048 -0.00019 -0.00017 0.00671 141 5PZ 0.00019 0.00005 0.00005 0.00023 0.00093 142 6PX -0.00503 0.00194 -0.00236 -0.00233 0.00851 143 6PY -0.00180 0.00107 -0.00199 -0.00202 -0.00246 144 6PZ -0.00071 0.00080 -0.00019 0.00024 -0.00245 145 7D 0 0.00001 -0.00024 0.00000 -0.00046 0.00386 146 7D+1 -0.00049 -0.00018 0.00024 0.00005 -0.00297 147 7D-1 0.00038 -0.00014 -0.00007 -0.00005 0.00006 148 7D+2 -0.00050 -0.00119 0.00047 -0.00109 -0.02170 149 7D-2 -0.00033 -0.00039 -0.00019 0.00085 0.00948 150 8D 0 0.00003 -0.00025 -0.00026 -0.00050 0.00224 151 8D+1 -0.00015 -0.00004 0.00012 0.00016 -0.00102 152 8D-1 0.00007 -0.00005 0.00001 -0.00004 0.00000 153 8D+2 -0.00023 -0.00054 0.00016 -0.00019 -0.00700 154 8D-2 -0.00008 0.00001 -0.00014 -0.00027 0.00437 155 8 N 1S -0.00004 -0.00020 0.00017 -0.00025 -0.00566 156 2S 0.00010 0.00061 -0.00042 0.00019 0.01275 157 3S 0.00070 0.00121 -0.00094 0.00115 0.02569 158 4PX 0.00037 0.00124 -0.00087 0.00078 0.02669 159 4PY 0.00002 -0.00008 0.00003 0.00002 -0.00065 160 4PZ -0.00005 -0.00005 0.00003 -0.00007 -0.00039 161 5PX -0.00079 0.00079 -0.00102 0.00334 0.02581 162 5PY -0.00007 0.00008 0.00009 0.00007 -0.00004 163 5PZ -0.00021 0.00008 0.00010 0.00004 0.00109 164 9 C 1S 0.00001 -0.00003 0.00001 -0.00001 0.00022 165 2S -0.00003 0.00008 -0.00002 0.00007 -0.00061 166 3S -0.00031 0.00035 -0.00010 0.00027 0.00425 167 4PX -0.00004 -0.00008 -0.00010 -0.00010 -0.00103 168 4PY -0.00005 -0.00038 -0.00019 0.00006 0.00112 169 4PZ 0.00019 0.00050 -0.00046 0.00031 0.00789 170 5PX 0.00035 -0.00049 -0.00061 -0.00024 -0.00608 171 5PY 0.00020 -0.00019 -0.00011 0.00002 0.00011 172 5PZ 0.00046 0.00011 0.00004 -0.00043 0.00000 173 10 C 1S -0.00003 -0.00008 0.00002 0.00008 -0.00072 174 2S 0.00009 0.00018 -0.00002 -0.00004 0.00261 175 3S -0.00005 -0.00014 -0.00057 -0.00020 -0.00078 176 4PX 0.00005 0.00018 -0.00010 0.00018 0.00461 177 4PY -0.00007 -0.00023 0.00010 0.00000 -0.00136 178 4PZ -0.00001 0.00006 -0.00001 -0.00004 0.00009 179 5PX 0.00015 0.00003 -0.00052 0.00042 0.00372 180 5PY -0.00008 -0.00015 0.00010 -0.00001 0.00054 181 5PZ 0.00025 0.00033 -0.00012 0.00011 0.00185 182 11 C 1S -0.00003 -0.00004 0.00003 0.00010 -0.00048 183 2S 0.00007 0.00008 -0.00007 -0.00011 0.00132 184 3S -0.00026 0.00070 -0.00049 0.00056 0.00978 185 4PX 0.00006 0.00010 -0.00007 -0.00004 0.00139 186 4PY -0.00001 0.00020 0.00013 0.00002 -0.00015 187 4PZ -0.00001 -0.00002 -0.00002 0.00008 -0.00004 188 5PX 0.00033 0.00006 0.00021 -0.00015 -0.00235 189 5PY 0.00013 0.00021 0.00007 0.00005 -0.00033 190 5PZ 0.00050 0.00000 -0.00008 0.00024 0.00023 191 12 C 1S -0.00003 -0.00009 0.00004 0.00007 -0.00074 192 2S 0.00012 0.00019 -0.00006 0.00000 0.00266 193 3S -0.00042 0.00008 -0.00045 -0.00071 -0.00033 194 4PX 0.00005 0.00028 -0.00015 0.00041 0.00495 195 4PY 0.00000 0.00000 -0.00010 0.00003 0.00068 196 4PZ 0.00001 -0.00003 0.00001 0.00000 -0.00012 197 5PX -0.00080 -0.00001 -0.00032 -0.00010 0.00227 198 5PY 0.00006 -0.00011 -0.00009 0.00000 0.00040 199 5PZ 0.00051 -0.00041 0.00008 -0.00052 -0.00510 200 13 C 1S -0.00001 -0.00002 0.00002 -0.00001 0.00021 201 2S -0.00002 0.00007 -0.00005 0.00005 -0.00056 202 3S 0.00024 0.00049 -0.00015 0.00104 0.00739 203 4PX 0.00002 -0.00003 -0.00006 -0.00027 -0.00068 204 4PY -0.00004 -0.00031 -0.00017 0.00000 -0.00099 205 4PZ -0.00009 -0.00045 0.00038 -0.00012 -0.00782 206 5PX -0.00085 -0.00019 -0.00023 -0.00116 -0.00535 207 5PY 0.00000 -0.00014 -0.00011 0.00013 -0.00026 208 5PZ -0.00088 -0.00008 0.00004 0.00145 0.00203 209 14 H 1S -0.00001 -0.00001 0.00001 0.00002 0.00021 210 2S 0.00016 -0.00010 0.00015 -0.00004 -0.00246 211 15 H 1S -0.00001 -0.00007 -0.00004 0.00003 -0.00127 212 2S -0.00032 -0.00017 0.00030 0.00029 -0.00434 213 16 H 1S 0.00000 -0.00005 0.00008 -0.00012 -0.00177 214 2S -0.00019 -0.00037 0.00012 0.00002 -0.00389 215 17 H 1S 0.00000 -0.00008 0.00008 -0.00015 -0.00181 216 2S 0.00000 -0.00048 0.00015 -0.00031 -0.00593 217 18 H 1S -0.00003 -0.00006 0.00003 -0.00012 -0.00165 218 2S -0.00029 -0.00054 0.00022 0.00068 -0.00450 91 92 93 94 95 91 3S 0.06128 92 4PX 0.01267 1.00094 93 4PY 0.00022 -0.00012 1.00161 94 4PZ -0.00430 -0.00055 0.00002 0.99851 95 5PX -0.01657 -0.00188 -0.00007 0.00156 0.00950 96 5PY 0.00004 -0.00016 -0.00627 0.00013 0.00000 97 5PZ 0.00499 0.00133 0.00009 0.00420 -0.00149 98 6PX -0.00918 -0.00150 0.00005 0.00045 0.00174 99 6PY 0.00139 0.00063 0.00165 -0.00008 -0.00034 100 6PZ 0.00037 -0.00055 -0.00004 -0.00138 0.00045 101 7D 0 0.11653 -0.00062 0.00014 0.00025 -0.02740 102 7D+1 0.03146 0.00024 0.00001 0.00008 -0.00813 103 7D-1 -0.00380 -0.00001 -0.00134 0.00003 -0.00005 104 7D+2 0.03023 0.00212 0.00029 0.00076 0.01467 105 7D-2 0.00339 0.00005 -0.00054 0.00001 -0.00038 106 8D 0 0.03025 -0.00084 -0.00004 0.00069 -0.00691 107 8D+1 0.00817 0.00001 -0.00004 -0.00048 -0.00202 108 8D-1 -0.00111 -0.00005 -0.00054 0.00004 -0.00001 109 8D+2 0.00867 0.00039 0.00001 0.00023 0.00379 110 8D-2 0.00091 0.00008 0.00017 -0.00004 -0.00009 111 6 Ag 1S -0.00128 0.00013 -0.00024 -0.00001 -0.00051 112 2S 0.01203 0.01083 -0.01407 -0.00261 -0.00901 113 3S -0.02289 0.00003 0.00100 0.00065 0.00107 114 4PX 0.00069 -0.00010 -0.00281 -0.00016 -0.00035 115 4PY 0.00102 0.00087 0.00139 -0.00002 -0.00061 116 4PZ -0.00113 0.00016 0.00021 -0.00042 0.00011 117 5PX -0.00102 -0.00076 0.00518 0.00020 0.00136 118 5PY 0.00308 -0.00021 -0.00380 -0.00018 0.00011 119 5PZ 0.00318 -0.00014 -0.00071 -0.00002 -0.00018 120 6PX 0.00000 -0.00053 -0.00250 -0.00016 0.00153 121 6PY 0.00607 0.00099 -0.00010 -0.00015 -0.00143 122 6PZ 0.00244 0.00103 -0.00021 0.00028 -0.00142 123 7D 0 -0.05084 -0.00397 0.00823 0.00606 0.00756 124 7D+1 -0.02221 0.00027 0.00646 -0.00383 0.00165 125 7D-1 0.02301 0.00512 -0.00894 0.00793 -0.00952 126 7D+2 -0.01875 -0.01400 0.01064 0.00398 0.02808 127 7D-2 -0.07472 0.00157 0.01971 0.00512 0.01093 128 8D 0 -0.01367 -0.00087 0.00199 0.00138 0.00209 129 8D+1 -0.00620 0.00013 0.00137 -0.00085 0.00046 130 8D-1 0.00590 0.00115 -0.00202 0.00191 -0.00257 131 8D+2 -0.00480 -0.00301 0.00250 0.00080 0.00762 132 8D-2 -0.02057 0.00045 0.00410 0.00105 0.00306 133 7 Ag 1S 0.00366 -0.00049 0.00000 0.00005 -0.00153 134 2S -0.00113 0.00221 -0.01358 0.00008 -0.00484 135 3S 0.00567 -0.00180 0.00009 0.00041 0.00101 136 4PX 0.00260 -0.00047 0.00153 0.00032 -0.00150 137 4PY -0.00244 0.00069 0.00025 0.00011 -0.00050 138 4PZ -0.00022 -0.00001 0.00021 -0.00009 -0.00005 139 5PX 0.00411 -0.00021 -0.00152 -0.00047 0.00107 140 5PY 0.00238 0.00005 -0.00203 -0.00039 0.00015 141 5PZ 0.00123 -0.00008 -0.00029 0.00030 -0.00001 142 6PX 0.00285 0.00034 -0.00132 -0.00024 -0.00030 143 6PY -0.00237 0.00001 -0.00202 -0.00010 0.00022 144 6PZ -0.00135 -0.00057 -0.00012 0.00016 0.00084 145 7D 0 0.01062 0.00022 -0.00006 -0.00028 0.00267 146 7D+1 0.02739 -0.00004 0.00102 -0.00074 -0.00487 147 7D-1 -0.00291 0.00015 0.00010 0.00064 0.00024 148 7D+2 -0.01588 0.00211 0.00238 0.00037 -0.00201 149 7D-2 -0.00489 -0.00176 0.00264 0.00027 0.00585 150 8D 0 0.00309 0.00033 0.00005 -0.00008 0.00048 151 8D+1 0.00793 -0.00011 0.00023 -0.00007 -0.00133 152 8D-1 -0.00071 0.00005 -0.00005 0.00012 0.00005 153 8D+2 -0.00448 0.00051 0.00071 0.00008 -0.00050 154 8D-2 -0.00078 -0.00025 0.00049 -0.00006 0.00137 155 8 N 1S 0.00534 0.00017 0.00004 0.00007 -0.00170 156 2S -0.00905 -0.00011 -0.00008 -0.00018 0.00341 157 3S -0.00606 -0.00117 -0.00019 -0.00035 0.00469 158 4PX 0.00997 -0.00129 -0.00026 -0.00033 0.00493 159 4PY 0.00089 0.00002 0.00018 0.00001 -0.00048 160 4PZ -0.00006 0.00002 0.00003 -0.00006 -0.00012 161 5PX 0.00024 -0.00188 -0.00022 -0.00039 0.00478 162 5PY 0.00019 -0.00001 0.00000 0.00000 -0.00017 163 5PZ 0.00060 -0.00001 -0.00003 0.00050 -0.00009 164 9 C 1S -0.00013 -0.00005 0.00004 0.00001 0.00050 165 2S -0.00026 0.00005 -0.00008 -0.00003 -0.00073 166 3S 0.00039 0.00015 -0.00016 -0.00051 -0.00057 167 4PX 0.00850 0.00035 0.00012 -0.00009 -0.00293 168 4PY -0.00142 0.00007 0.00085 -0.00002 -0.00005 169 4PZ 0.01366 -0.00019 -0.00008 -0.00008 -0.00116 170 5PX 0.00203 0.00070 0.00023 -0.00018 -0.00087 171 5PY -0.00048 0.00007 0.00057 -0.00002 -0.00005 172 5PZ 0.00110 0.00002 0.00015 0.00014 -0.00034 173 10 C 1S -0.00057 0.00003 -0.00001 0.00000 -0.00034 174 2S 0.00064 -0.00012 0.00001 -0.00002 0.00067 175 3S 0.00031 0.00035 0.00005 0.00008 0.00088 176 4PX -0.00769 -0.00031 0.00001 0.00000 0.00261 177 4PY -0.00248 0.00002 0.00001 0.00001 0.00010 178 4PZ 0.00196 0.00006 0.00000 -0.00001 0.00029 179 5PX -0.00015 -0.00017 0.00005 -0.00013 0.00091 180 5PY -0.00132 -0.00009 0.00008 0.00001 0.00014 181 5PZ 0.00195 0.00035 -0.00020 -0.00018 -0.00020 182 11 C 1S -0.00039 -0.00002 0.00001 0.00001 0.00005 183 2S 0.00173 -0.00004 -0.00001 -0.00001 -0.00027 184 3S 0.00370 0.00052 -0.00018 -0.00023 -0.00014 185 4PX 0.00466 0.00006 0.00002 -0.00002 -0.00105 186 4PY -0.00147 -0.00006 -0.00071 0.00001 0.00030 187 4PZ 0.00041 0.00000 0.00011 -0.00001 -0.00032 188 5PX 0.00148 0.00022 0.00001 0.00001 -0.00087 189 5PY -0.00045 -0.00002 -0.00052 -0.00002 0.00018 190 5PZ 0.00064 -0.00018 0.00011 -0.00014 -0.00001 191 12 C 1S -0.00073 0.00003 0.00000 0.00002 -0.00026 192 2S 0.00080 -0.00012 -0.00002 -0.00006 0.00068 193 3S 0.00176 0.00062 0.00009 0.00011 0.00043 194 4PX -0.00479 -0.00032 -0.00003 -0.00008 0.00178 195 4PY 0.00128 -0.00001 0.00009 -0.00001 -0.00013 196 4PZ -0.00016 -0.00004 -0.00001 0.00001 -0.00038 197 5PX -0.00063 0.00018 -0.00001 0.00010 0.00062 198 5PY 0.00041 -0.00005 0.00016 -0.00002 -0.00002 199 5PZ -0.00106 -0.00034 0.00001 0.00002 -0.00023 200 13 C 1S -0.00012 -0.00005 0.00000 -0.00001 0.00053 201 2S 0.00015 0.00010 0.00000 0.00006 -0.00098 202 3S 0.00236 -0.00023 -0.00015 0.00015 -0.00066 203 4PX 0.00676 0.00035 -0.00001 0.00006 -0.00223 204 4PY 0.00154 0.00006 0.00077 0.00001 -0.00057 205 4PZ -0.01267 0.00016 0.00003 0.00015 0.00096 206 5PX 0.00247 0.00114 0.00009 0.00045 -0.00122 207 5PY 0.00093 -0.00001 0.00039 0.00002 -0.00018 208 5PZ -0.00160 -0.00029 0.00001 0.00005 0.00104 209 14 H 1S -0.00270 -0.00007 0.00001 0.00000 0.00072 210 2S -0.00274 -0.00002 0.00003 0.00005 0.00042 211 15 H 1S 0.00690 0.00010 0.00006 0.00000 -0.00200 212 2S 0.00410 -0.00024 -0.00010 0.00014 -0.00151 213 16 H 1S 0.00263 0.00009 0.00002 0.00001 -0.00043 214 2S 0.00120 -0.00012 0.00015 0.00006 -0.00052 215 17 H 1S 0.00098 0.00008 0.00003 0.00002 -0.00015 216 2S -0.00038 -0.00010 0.00005 0.00011 -0.00044 217 18 H 1S 0.00634 0.00012 0.00001 0.00002 -0.00187 218 2S 0.00264 -0.00036 0.00007 0.00000 -0.00104 96 97 98 99 100 96 5PY 0.01544 97 5PZ -0.00004 0.00330 98 6PX 0.00006 -0.00051 0.00402 99 6PY 0.00539 0.00011 0.00034 0.01867 100 6PZ 0.00001 0.00043 -0.00018 0.00000 0.00164 101 7D 0 0.00190 0.00268 -0.03679 0.00144 0.00535 102 7D+1 -0.00008 0.00777 -0.00694 -0.00108 0.02212 103 7D-1 -0.01388 -0.00069 -0.00102 -0.04660 0.00016 104 7D+2 0.00159 0.00424 0.00007 0.00204 0.00263 105 7D-2 0.03232 -0.00005 -0.00074 0.04122 -0.00017 106 8D 0 0.00059 0.00068 -0.01024 0.00045 0.00152 107 8D+1 0.00000 0.00172 -0.00200 -0.00032 0.00619 108 8D-1 -0.00387 -0.00019 -0.00029 -0.01348 0.00003 109 8D+2 0.00053 0.00127 0.00029 0.00062 0.00067 110 8D-2 0.00875 -0.00002 -0.00025 0.01166 -0.00003 111 6 Ag 1S 0.00587 0.00070 0.00050 -0.00310 0.00084 112 2S 0.02268 0.00175 0.00382 0.00449 -0.00550 113 3S -0.00357 -0.00330 0.00437 -0.00641 -0.00255 114 4PX 0.00480 0.00051 -0.00171 -0.00224 -0.00055 115 4PY -0.00338 -0.00016 0.00130 -0.00088 -0.00082 116 4PZ 0.00001 -0.00007 0.00043 -0.00060 0.00027 117 5PX -0.00550 -0.00022 0.00217 -0.00182 0.00000 118 5PY 0.00430 0.00041 -0.00177 0.00495 0.00167 119 5PZ 0.00024 0.00001 -0.00090 0.00133 -0.00020 120 6PX -0.00225 -0.00008 -0.00114 -0.01122 -0.00093 121 6PY 0.00416 0.00102 0.00020 0.00715 0.00095 122 6PZ 0.00146 -0.00008 -0.00011 0.00243 -0.00071 123 7D 0 -0.01916 -0.01427 0.01101 -0.00330 -0.00175 124 7D+1 -0.01281 0.01089 0.00169 -0.02932 0.00184 125 7D-1 0.02295 -0.01826 0.00039 0.02112 -0.00452 126 7D+2 -0.01979 -0.00908 -0.00969 0.00335 -0.00239 127 7D-2 -0.04046 -0.01185 0.01079 0.00461 -0.00466 128 8D 0 -0.00564 -0.00396 0.00288 -0.00081 -0.00041 129 8D+1 -0.00359 0.00301 0.00048 -0.00875 0.00059 130 8D-1 0.00663 -0.00516 0.00026 0.00603 -0.00121 131 8D+2 -0.00570 -0.00246 -0.00264 0.00115 -0.00063 132 8D-2 -0.01123 -0.00329 0.00303 0.00125 -0.00132 133 7 Ag 1S 0.00158 0.00035 -0.00136 -0.00186 0.00046 134 2S 0.02223 0.00003 -0.00822 0.01089 -0.00293 135 3S 0.00546 0.00052 -0.00388 0.00456 -0.00056 136 4PX -0.00150 0.00002 -0.00129 -0.00205 0.00014 137 4PY -0.00061 -0.00031 -0.00110 0.00069 -0.00066 138 4PZ -0.00026 0.00030 0.00004 -0.00068 0.00004 139 5PX 0.00359 0.00046 -0.00033 0.00106 -0.00048 140 5PY 0.00275 0.00056 0.00124 -0.00040 0.00070 141 5PZ 0.00058 -0.00056 -0.00024 0.00084 0.00000 142 6PX -0.00066 0.00008 -0.00069 -0.00959 -0.00078 143 6PY -0.00025 -0.00032 -0.00009 -0.00408 -0.00045 144 6PZ -0.00058 -0.00011 0.00003 -0.00172 0.00029 145 7D 0 0.00092 -0.00029 -0.00283 -0.00874 -0.00405 146 7D+1 0.00150 -0.00053 -0.00375 0.03696 -0.00501 147 7D-1 0.00098 0.00106 0.00111 0.01173 0.00166 148 7D+2 -0.00140 0.00051 -0.00073 -0.01621 0.00137 149 7D-2 -0.00103 -0.00120 0.00133 -0.00834 0.00244 150 8D 0 0.00001 -0.00011 -0.00063 -0.00255 -0.00117 151 8D+1 0.00051 -0.00028 -0.00112 0.01082 -0.00139 152 8D-1 0.00043 0.00034 0.00030 0.00343 0.00043 153 8D+2 -0.00057 0.00014 -0.00037 -0.00469 0.00036 154 8D-2 -0.00009 -0.00020 0.00044 -0.00238 0.00065 155 8 N 1S 0.00001 0.00014 -0.00279 0.00005 -0.00120 156 2S 0.00002 -0.00023 0.00523 -0.00015 0.00211 157 3S 0.00015 0.00007 0.00517 0.00028 0.00104 158 4PX 0.00049 0.00050 -0.00050 -0.00061 -0.00343 159 4PY -0.00050 0.00006 -0.00109 -0.00079 -0.00066 160 4PZ 0.00002 0.00017 -0.00150 -0.00065 -0.00092 161 5PX 0.00031 0.00027 0.00306 -0.00005 -0.00060 162 5PY -0.00010 0.00000 -0.00028 -0.00021 -0.00019 163 5PZ 0.00000 -0.00051 0.00007 -0.00028 0.00000 164 9 C 1S -0.00004 -0.00001 -0.00078 -0.00034 -0.00080 165 2S 0.00007 0.00004 0.00092 0.00041 0.00106 166 3S 0.00021 0.00059 0.00032 0.00010 0.00031 167 4PX -0.00008 0.00045 -0.00253 -0.00074 -0.00089 168 4PY -0.00081 -0.00002 0.00028 -0.01239 0.00025 169 4PZ 0.00019 0.00044 -0.00219 0.00001 -0.00178 170 5PX -0.00028 0.00021 -0.00140 0.00013 -0.00057 171 5PY -0.00065 0.00004 -0.00007 -0.00484 0.00002 172 5PZ -0.00033 -0.00014 -0.00028 -0.00029 -0.00002 173 10 C 1S -0.00004 0.00000 -0.00030 0.00063 -0.00007 174 2S 0.00008 0.00000 0.00047 -0.00112 -0.00005 175 3S 0.00000 -0.00017 -0.00043 -0.00102 -0.00073 176 4PX 0.00005 -0.00036 0.00300 -0.00297 0.00131 177 4PY 0.00075 -0.00005 0.00020 -0.01131 0.00027 178 4PZ 0.00011 0.00013 -0.00277 -0.00072 -0.00271 179 5PX -0.00005 0.00000 0.00100 0.00018 0.00022 180 5PY 0.00022 -0.00005 0.00045 -0.00437 0.00030 181 5PZ 0.00043 0.00024 -0.00050 0.00054 -0.00051 182 11 C 1S 0.00002 0.00004 -0.00101 -0.00017 -0.00084 183 2S -0.00002 -0.00001 0.00123 0.00013 0.00109 184 3S 0.00031 0.00012 0.00113 -0.00055 0.00040 185 4PX -0.00001 0.00006 0.00089 -0.00090 0.00112 186 4PY 0.00142 -0.00002 0.00010 -0.00110 0.00006 187 4PZ -0.00035 0.00012 0.00009 0.00340 0.00032 188 5PX 0.00001 0.00007 -0.00087 -0.00010 -0.00024 189 5PY 0.00094 0.00002 0.00003 0.00003 -0.00001 190 5PZ -0.00017 0.00017 0.00013 0.00107 0.00007 191 12 C 1S 0.00000 -0.00006 -0.00039 0.00017 -0.00021 192 2S 0.00003 0.00012 0.00062 -0.00038 0.00009 193 3S -0.00010 -0.00006 -0.00030 -0.00010 -0.00056 194 4PX -0.00019 0.00010 0.00276 0.00322 0.00128 195 4PY -0.00068 0.00005 -0.00066 0.00898 -0.00052 196 4PZ 0.00005 -0.00013 0.00246 -0.00212 0.00201 197 5PX -0.00003 -0.00015 0.00058 -0.00025 0.00010 198 5PY -0.00038 0.00003 -0.00024 0.00359 -0.00019 199 5PZ 0.00007 0.00006 -0.00003 0.00034 0.00039 200 13 C 1S 0.00003 0.00007 -0.00088 -0.00018 -0.00095 201 2S -0.00006 -0.00011 0.00121 0.00053 0.00133 202 3S 0.00014 -0.00028 0.00111 0.00041 0.00066 203 4PX 0.00020 -0.00011 -0.00230 -0.00267 -0.00096 204 4PY -0.00204 0.00007 -0.00113 0.01015 -0.00071 205 4PZ -0.00018 -0.00047 0.00487 0.00095 0.00361 206 5PX -0.00011 -0.00046 -0.00127 -0.00059 -0.00045 207 5PY -0.00102 0.00003 -0.00044 0.00437 -0.00032 208 5PZ -0.00007 -0.00021 0.00104 -0.00082 0.00026 209 14 H 1S -0.00005 -0.00006 0.00050 0.00061 0.00011 210 2S -0.00008 -0.00006 -0.00007 0.00057 -0.00009 211 15 H 1S -0.00003 0.00024 -0.00125 -0.00094 -0.00020 212 2S 0.00022 0.00001 -0.00075 -0.00001 0.00014 213 16 H 1S 0.00002 0.00011 -0.00180 0.00019 -0.00141 214 2S -0.00024 0.00000 -0.00138 -0.00021 -0.00089 215 17 H 1S 0.00000 0.00004 -0.00134 -0.00006 -0.00089 216 2S -0.00003 -0.00003 -0.00109 0.00032 -0.00034 217 18 H 1S 0.00009 0.00008 -0.00238 -0.00130 -0.00101 218 2S -0.00002 0.00006 -0.00161 -0.00143 -0.00060 101 102 103 104 105 101 7D 0 0.75333 102 7D+1 0.00012 0.75314 103 7D-1 -0.00003 0.00016 0.75247 104 7D+2 0.00050 0.00012 0.00021 0.73852 105 7D-2 -0.00031 -0.00002 0.00282 0.00008 0.74970 106 8D 0 0.20766 -0.00110 -0.00007 -0.00078 0.00025 107 8D+1 -0.00086 0.21124 -0.00012 -0.00088 0.00012 108 8D-1 -0.00001 -0.00013 0.20911 -0.00010 0.00092 109 8D+2 -0.00024 -0.00095 -0.00002 0.20410 -0.00005 110 8D-2 0.00002 0.00011 0.00119 0.00018 0.21010 111 6 Ag 1S 0.00066 0.00020 -0.00013 -0.00101 0.00223 112 2S -0.01114 -0.00416 0.01445 -0.03343 -0.01137 113 3S -0.04947 -0.01919 0.02971 -0.06608 -0.02944 114 4PX 0.00405 0.00003 -0.00692 0.01555 0.00376 115 4PY -0.00834 -0.00486 0.00930 -0.00678 -0.01919 116 4PZ -0.00614 0.00376 -0.00779 -0.00395 -0.00527 117 5PX -0.01109 -0.00060 0.01464 -0.02204 -0.00474 118 5PY 0.01716 0.01181 -0.02084 0.02573 0.03754 119 5PZ 0.01378 -0.00697 0.01811 0.00951 0.01150 120 6PX -0.00044 -0.00060 0.02851 0.01202 -0.00237 121 6PY 0.01205 0.00470 -0.01696 0.00683 -0.00718 122 6PZ 0.00126 -0.00367 -0.00374 0.00084 0.00342 123 7D 0 -0.00846 -0.00821 0.01598 -0.00150 -0.00511 124 7D+1 -0.00732 -0.00169 -0.01179 -0.01118 -0.00109 125 7D-1 0.01646 -0.01336 0.01817 0.00413 0.01471 126 7D+2 -0.00527 -0.01084 0.00760 0.01280 -0.03198 127 7D-2 -0.00265 0.00016 0.01434 -0.03151 -0.00310 128 8D 0 -0.00066 -0.00105 0.00148 0.00150 -0.00064 129 8D+1 -0.00069 -0.00023 -0.00117 -0.00238 -0.00056 130 8D-1 0.00194 -0.00217 0.00228 -0.00022 0.00167 131 8D+2 -0.00158 -0.00098 0.00088 0.00511 -0.00484 132 8D-2 -0.00016 0.00010 0.00265 -0.00828 -0.00164 133 7 Ag 1S -0.00013 -0.00028 -0.00029 -0.00032 0.00117 134 2S 0.00434 0.00002 -0.00885 -0.00256 0.01907 135 3S 0.01298 0.00508 0.02163 0.01336 0.02379 136 4PX 0.00019 0.00016 0.00079 -0.00269 0.00057 137 4PY 0.00035 0.00001 0.00072 -0.00152 -0.00218 138 4PZ -0.00046 0.00081 -0.00027 -0.00027 -0.00023 139 5PX 0.00041 -0.00081 0.00261 0.00458 0.00168 140 5PY 0.00095 -0.00020 -0.00516 -0.00146 0.00198 141 5PZ -0.00002 0.00137 -0.00086 0.00028 -0.00061 142 6PX -0.00385 -0.00033 0.03111 0.00890 0.01209 143 6PY -0.00577 -0.00205 0.01028 0.00434 0.00446 144 6PZ -0.00119 0.00109 0.00039 -0.00041 -0.00024 145 7D 0 -0.00058 -0.00025 -0.00029 0.00055 -0.00326 146 7D+1 -0.00135 0.00220 -0.00207 -0.00072 -0.00042 147 7D-1 0.00022 -0.00306 -0.00022 -0.00117 -0.00001 148 7D+2 0.00239 0.00103 0.00073 -0.00109 0.00045 149 7D-2 -0.00278 -0.00096 0.00229 0.00609 -0.00627 150 8D 0 0.00018 0.00017 -0.00024 -0.00038 -0.00078 151 8D+1 -0.00053 0.00141 -0.00109 -0.00008 -0.00073 152 8D-1 0.00024 -0.00148 0.00042 -0.00015 0.00007 153 8D+2 0.00089 -0.00007 0.00026 -0.00111 0.00021 154 8D-2 -0.00068 -0.00018 0.00011 0.00142 -0.00233 155 8 N 1S 0.00036 0.00007 0.00002 -0.00118 -0.00001 156 2S -0.00078 -0.00019 -0.00009 0.00227 0.00004 157 3S 0.00041 0.00033 0.00011 0.00518 -0.00011 158 4PX -0.00166 -0.00036 -0.00017 0.00527 0.00009 159 4PY 0.00003 0.00003 0.00012 -0.00014 -0.00004 160 4PZ 0.00001 0.00021 0.00001 -0.00007 -0.00003 161 5PX -0.00750 -0.00188 -0.00030 0.01257 0.00032 162 5PY -0.00029 -0.00003 0.00028 0.00033 -0.00019 163 5PZ -0.00004 -0.00093 0.00012 0.00027 0.00001 164 9 C 1S -0.00007 -0.00014 0.00003 0.00011 -0.00005 165 2S 0.00001 -0.00005 -0.00001 0.00003 0.00014 166 3S -0.00047 0.00295 -0.00067 0.00069 0.00014 167 4PX 0.00042 0.00051 0.00006 -0.00060 -0.00017 168 4PY 0.00005 0.00004 0.00062 0.00000 -0.00121 169 4PZ -0.00013 -0.00010 -0.00004 0.00120 0.00005 170 5PX -0.00022 -0.00233 0.00037 -0.00134 0.00016 171 5PY 0.00029 0.00015 -0.00092 -0.00034 -0.00064 172 5PZ 0.00252 -0.00053 0.00033 -0.00212 -0.00022 173 10 C 1S 0.00007 0.00006 -0.00001 -0.00019 0.00002 174 2S 0.00001 -0.00004 -0.00006 0.00042 -0.00008 175 3S -0.00084 -0.00107 0.00064 -0.00007 0.00017 176 4PX -0.00039 -0.00035 0.00003 0.00098 -0.00008 177 4PY 0.00003 0.00007 0.00003 -0.00024 -0.00010 178 4PZ 0.00005 0.00003 -0.00001 -0.00002 0.00000 179 5PX -0.00161 -0.00246 0.00057 0.00226 0.00010 180 5PY 0.00011 0.00042 0.00018 0.00006 -0.00030 181 5PZ -0.00005 -0.00069 -0.00054 0.00004 0.00023 182 11 C 1S 0.00001 0.00000 0.00000 -0.00010 -0.00001 183 2S 0.00003 0.00000 -0.00003 0.00027 0.00001 184 3S -0.00152 -0.00054 -0.00004 0.00202 0.00014 185 4PX 0.00000 -0.00001 0.00000 0.00020 -0.00003 186 4PY -0.00003 0.00000 -0.00039 0.00007 0.00104 187 4PZ 0.00003 0.00015 0.00006 -0.00009 -0.00017 188 5PX 0.00199 0.00017 -0.00045 -0.00220 -0.00010 189 5PY -0.00002 -0.00038 -0.00064 0.00008 0.00089 190 5PZ 0.00031 -0.00217 0.00013 0.00032 -0.00010 191 12 C 1S 0.00007 -0.00005 0.00000 -0.00018 0.00000 192 2S -0.00009 -0.00007 -0.00006 0.00054 -0.00002 193 3S -0.00008 0.00197 0.00048 -0.00131 0.00021 194 4PX -0.00037 0.00016 -0.00002 0.00090 -0.00002 195 4PY 0.00000 -0.00003 0.00010 0.00008 -0.00031 196 4PZ -0.00004 0.00003 0.00001 0.00001 0.00002 197 5PX -0.00184 0.00248 0.00020 0.00114 0.00013 198 5PY 0.00003 0.00000 0.00023 0.00003 -0.00036 199 5PZ 0.00134 0.00044 -0.00003 -0.00118 0.00006 200 13 C 1S -0.00009 0.00008 0.00000 0.00010 -0.00001 201 2S 0.00014 0.00010 -0.00003 -0.00018 0.00005 202 3S -0.00052 -0.00381 -0.00005 0.00220 0.00005 203 4PX 0.00044 -0.00031 0.00000 -0.00041 0.00003 204 4PY 0.00005 0.00001 0.00056 -0.00028 -0.00106 205 4PZ 0.00011 -0.00009 0.00003 -0.00122 -0.00002 206 5PX 0.00040 0.00321 0.00027 -0.00319 0.00025 207 5PY -0.00013 -0.00012 -0.00066 0.00014 -0.00041 208 5PZ -0.00431 -0.00246 0.00004 0.00434 0.00014 209 14 H 1S -0.00008 -0.00003 0.00001 0.00009 -0.00002 210 2S 0.00110 0.00016 -0.00019 -0.00136 -0.00009 211 15 H 1S 0.00018 0.00006 0.00005 -0.00040 -0.00006 212 2S -0.00067 0.00076 -0.00003 0.00042 0.00000 213 16 H 1S 0.00016 0.00006 -0.00002 -0.00038 0.00000 214 2S -0.00020 0.00009 0.00046 -0.00012 -0.00014 215 17 H 1S 0.00012 -0.00004 0.00000 -0.00034 -0.00003 216 2S 0.00027 0.00061 0.00010 -0.00075 -0.00002 217 18 H 1S 0.00024 0.00001 -0.00002 -0.00049 0.00002 218 2S -0.00157 -0.00126 0.00015 0.00179 -0.00008 106 107 108 109 110 106 8D 0 0.05743 107 8D+1 -0.00052 0.05935 108 8D-1 -0.00002 -0.00008 0.05819 109 8D+2 -0.00039 -0.00055 -0.00005 0.05650 110 8D-2 0.00011 0.00007 0.00035 0.00002 0.05902 111 6 Ag 1S -0.00082 -0.00028 0.00091 -0.00183 -0.00132 112 2S -0.00428 -0.00148 0.00330 -0.00808 -0.00179 113 3S -0.01312 -0.00505 0.00817 -0.01817 -0.00766 114 4PX 0.00109 0.00003 -0.00154 0.00292 0.00090 115 4PY -0.00199 -0.00119 0.00198 -0.00101 -0.00426 116 4PZ -0.00135 0.00092 -0.00175 -0.00074 -0.00117 117 5PX -0.00351 -0.00029 0.00420 -0.00577 -0.00152 118 5PY 0.00498 0.00334 -0.00584 0.00689 0.01042 119 5PZ 0.00382 -0.00198 0.00501 0.00258 0.00318 120 6PX -0.00025 -0.00014 0.00834 0.00328 -0.00049 121 6PY 0.00310 0.00117 -0.00496 0.00200 -0.00216 122 6PZ 0.00027 -0.00100 -0.00112 0.00028 0.00091 123 7D 0 -0.00025 -0.00100 0.00173 0.00016 -0.00123 124 7D+1 -0.00044 -0.00060 -0.00064 -0.00203 -0.00023 125 7D-1 0.00189 -0.00170 0.00242 0.00083 0.00140 126 7D+2 -0.00088 -0.00118 0.00129 0.00150 -0.00511 127 7D-2 0.00067 0.00065 0.00230 -0.00845 0.00096 128 8D 0 0.00040 0.00007 -0.00033 0.00055 -0.00016 129 8D+1 0.00023 -0.00011 0.00042 -0.00035 -0.00014 130 8D-1 -0.00020 -0.00002 -0.00012 -0.00014 -0.00028 131 8D+2 -0.00032 0.00023 0.00002 0.00086 -0.00032 132 8D-2 0.00031 0.00019 0.00028 -0.00220 0.00004 133 7 Ag 1S -0.00036 -0.00025 0.00011 0.00016 0.00008 134 2S 0.00305 0.00079 -0.00330 -0.00193 0.00752 135 3S 0.00375 0.00161 0.00614 0.00341 0.00735 136 4PX -0.00003 -0.00008 0.00027 -0.00053 -0.00026 137 4PY 0.00040 0.00016 0.00001 -0.00060 -0.00043 138 4PZ -0.00006 0.00013 0.00000 0.00001 -0.00014 139 5PX -0.00006 -0.00018 0.00070 0.00132 0.00094 140 5PY 0.00000 -0.00023 -0.00141 -0.00018 0.00045 141 5PZ -0.00008 0.00046 -0.00032 0.00002 -0.00010 142 6PX -0.00126 -0.00013 0.00911 0.00256 0.00345 143 6PY -0.00149 -0.00053 0.00296 0.00117 0.00143 144 6PZ -0.00032 0.00028 0.00014 -0.00014 -0.00006 145 7D 0 0.00058 0.00010 -0.00001 0.00002 -0.00115 146 7D+1 -0.00078 0.00148 -0.00093 0.00017 -0.00096 147 7D-1 0.00037 -0.00144 0.00043 0.00003 0.00007 148 7D+2 0.00102 0.00024 0.00058 -0.00086 0.00006 149 7D-2 0.00013 -0.00004 0.00013 0.00155 -0.00272 150 8D 0 0.00023 0.00008 -0.00005 -0.00012 -0.00033 151 8D+1 -0.00028 0.00066 -0.00042 0.00006 -0.00043 152 8D-1 0.00015 -0.00059 0.00025 0.00006 0.00003 153 8D+2 0.00037 -0.00002 0.00019 -0.00049 0.00005 154 8D-2 0.00003 -0.00001 -0.00009 0.00038 -0.00095 155 8 N 1S 0.00021 0.00006 0.00001 -0.00051 0.00001 156 2S -0.00057 -0.00017 -0.00002 0.00108 -0.00002 157 3S -0.00053 -0.00017 0.00005 0.00213 -0.00011 158 4PX -0.00134 -0.00043 -0.00002 0.00236 -0.00009 159 4PY -0.00005 0.00000 0.00006 0.00004 -0.00003 160 4PZ -0.00002 -0.00015 0.00002 0.00004 -0.00002 161 5PX -0.00293 -0.00085 -0.00006 0.00425 -0.00001 162 5PY -0.00011 -0.00001 0.00008 0.00013 -0.00004 163 5PZ -0.00004 -0.00009 0.00003 0.00007 0.00000 164 9 C 1S 0.00002 0.00000 0.00001 -0.00003 -0.00002 165 2S -0.00003 -0.00007 -0.00003 0.00008 0.00006 166 3S -0.00026 0.00059 -0.00020 0.00033 0.00006 167 4PX -0.00009 -0.00009 0.00005 0.00020 -0.00007 168 4PY -0.00006 0.00000 0.00029 0.00007 -0.00058 169 4PZ -0.00045 -0.00011 0.00000 0.00075 -0.00003 170 5PX 0.00000 -0.00074 0.00012 -0.00040 0.00002 171 5PY 0.00006 0.00002 -0.00022 -0.00008 -0.00031 172 5PZ 0.00071 -0.00007 0.00011 -0.00060 -0.00009 173 10 C 1S 0.00004 0.00001 -0.00001 -0.00002 0.00002 174 2S -0.00006 0.00001 -0.00001 0.00011 -0.00005 175 3S -0.00025 -0.00024 0.00020 -0.00004 0.00001 176 4PX -0.00011 0.00000 0.00000 0.00019 -0.00006 177 4PY 0.00005 0.00002 0.00005 -0.00008 -0.00012 178 4PZ 0.00011 0.00005 0.00001 -0.00018 -0.00002 179 5PX -0.00061 -0.00076 0.00017 0.00077 -0.00001 180 5PY 0.00004 0.00013 0.00007 0.00001 -0.00013 181 5PZ -0.00009 -0.00028 -0.00017 0.00007 0.00009 182 11 C 1S 0.00004 0.00001 0.00000 -0.00007 -0.00001 183 2S -0.00009 -0.00003 -0.00001 0.00018 0.00000 184 3S -0.00079 -0.00026 -0.00001 0.00085 0.00002 185 4PX -0.00021 -0.00006 0.00000 0.00034 -0.00002 186 4PY 0.00002 0.00000 -0.00015 0.00001 0.00039 187 4PZ -0.00004 -0.00003 0.00002 0.00004 -0.00004 188 5PX 0.00063 0.00007 -0.00014 -0.00068 -0.00001 189 5PY 0.00001 -0.00012 -0.00022 0.00002 0.00032 190 5PZ 0.00006 -0.00069 0.00004 0.00013 -0.00005 191 12 C 1S 0.00004 0.00004 0.00000 -0.00004 0.00001 192 2S -0.00008 -0.00012 -0.00002 0.00016 -0.00002 193 3S -0.00006 0.00050 0.00014 -0.00033 0.00003 194 4PX -0.00021 -0.00017 -0.00002 0.00038 0.00000 195 4PY -0.00003 -0.00001 0.00000 0.00003 -0.00002 196 4PZ -0.00008 -0.00001 -0.00001 0.00016 0.00001 197 5PX -0.00062 0.00069 0.00006 0.00041 0.00003 198 5PY 0.00000 0.00000 0.00006 0.00001 -0.00008 199 5PZ 0.00053 0.00010 -0.00002 -0.00038 0.00005 200 13 C 1S 0.00002 0.00001 0.00001 -0.00003 -0.00001 201 2S -0.00002 0.00006 -0.00002 0.00004 0.00003 202 3S -0.00039 -0.00097 -0.00002 0.00078 0.00001 203 4PX -0.00002 0.00014 0.00002 0.00006 -0.00001 204 4PY -0.00001 0.00002 0.00018 -0.00009 -0.00033 205 4PZ 0.00047 0.00015 -0.00002 -0.00075 0.00006 206 5PX 0.00019 0.00108 0.00008 -0.00096 0.00008 207 5PY -0.00005 -0.00003 -0.00018 0.00003 -0.00017 208 5PZ -0.00130 -0.00065 0.00002 0.00121 0.00002 209 14 H 1S 0.00005 0.00001 0.00000 -0.00008 0.00000 210 2S 0.00047 0.00008 -0.00006 -0.00055 -0.00001 211 15 H 1S -0.00007 -0.00004 0.00002 0.00008 -0.00003 212 2S -0.00015 0.00025 -0.00003 0.00014 0.00004 213 16 H 1S 0.00011 0.00003 0.00000 -0.00020 0.00000 214 2S 0.00007 0.00007 0.00015 -0.00016 -0.00006 215 17 H 1S 0.00012 0.00003 0.00001 -0.00023 -0.00001 216 2S 0.00027 0.00024 0.00003 -0.00039 0.00002 217 18 H 1S -0.00004 0.00004 0.00000 0.00000 0.00000 218 2S -0.00040 -0.00032 0.00005 0.00048 -0.00003 111 112 113 114 115 111 6 Ag 1S 0.98693 112 2S -0.01332 0.18127 113 3S -0.00216 0.04262 0.05484 114 4PX 0.00012 0.01094 0.00744 1.00175 115 4PY 0.00099 0.01858 0.00932 -0.00054 1.00130 116 4PZ 0.00031 0.00567 0.00221 0.00016 0.00058 117 5PX 0.00458 -0.01563 -0.01048 -0.00566 0.00147 118 5PY 0.00834 -0.01511 -0.01314 0.00234 -0.00283 119 5PZ 0.00228 -0.00458 -0.00313 -0.00022 -0.00147 120 6PX -0.00015 0.00324 -0.00156 0.00163 -0.00015 121 6PY 0.00020 0.00348 -0.00885 -0.00194 -0.00097 122 6PZ -0.00121 0.00637 -0.00115 0.00010 0.00048 123 7D 0 -0.00048 0.02658 0.10778 0.00007 0.00003 124 7D+1 -0.00003 -0.00354 -0.01166 0.00020 -0.00011 125 7D-1 0.00020 -0.00998 -0.04686 -0.00041 0.00036 126 7D+2 0.00002 -0.00233 -0.00711 -0.00074 0.00051 127 7D-2 -0.00014 0.00111 0.03458 0.00002 0.00179 128 8D 0 0.00293 0.00419 0.02787 -0.00068 -0.00047 129 8D+1 -0.00033 -0.00067 -0.00314 0.00009 0.00003 130 8D-1 -0.00113 -0.00167 -0.01259 -0.00005 0.00028 131 8D+2 0.00031 -0.00150 -0.00203 0.00055 0.00027 132 8D-2 -0.00017 0.00056 0.00975 -0.00021 0.00054 133 7 Ag 1S 0.00072 0.00068 -0.00249 0.00041 -0.00009 134 2S 0.00082 0.10340 0.01948 0.01992 -0.00034 135 3S -0.00048 0.01234 -0.01503 0.00141 -0.00098 136 4PX -0.00037 -0.01657 -0.00069 0.00056 -0.00161 137 4PY 0.00006 0.00387 0.00226 0.00178 -0.00062 138 4PZ -0.00003 -0.00075 0.00013 0.00011 -0.00010 139 5PX 0.00499 0.02587 -0.00156 -0.00278 0.00189 140 5PY 0.00125 0.00321 -0.00146 -0.00241 0.00062 141 5PZ 0.00032 0.00116 -0.00094 -0.00024 0.00024 142 6PX -0.00267 0.00152 -0.00260 0.00096 -0.00089 143 6PY -0.00088 0.00514 0.00397 0.00228 -0.00035 144 6PZ 0.00058 -0.00347 -0.00105 -0.00007 -0.00049 145 7D 0 0.00018 -0.00935 -0.04190 -0.00908 0.00090 146 7D+1 0.00036 0.00772 0.01334 0.00474 -0.00103 147 7D-1 0.00002 -0.00105 -0.01161 -0.00045 -0.00070 148 7D+2 -0.00036 0.02666 0.07240 0.02111 -0.00640 149 7D-2 0.00156 0.00985 0.00808 -0.00353 -0.00958 150 8D 0 -0.00099 -0.00324 -0.01116 -0.00184 0.00031 151 8D+1 0.00049 0.00205 0.00351 0.00092 -0.00023 152 8D-1 -0.00002 -0.00020 -0.00338 -0.00011 -0.00021 153 8D+2 0.00228 0.00623 0.01956 0.00386 -0.00156 154 8D-2 -0.00020 0.00348 0.00216 -0.00075 -0.00195 155 8 N 1S -0.00002 -0.00100 0.00260 0.00086 -0.00040 156 2S 0.00002 0.00208 -0.00533 -0.00200 0.00093 157 3S -0.00034 0.00636 -0.00684 -0.00355 0.00191 158 4PX 0.00007 0.00396 -0.00801 -0.00451 0.00172 159 4PY -0.00005 -0.00156 0.00323 0.00008 0.00010 160 4PZ -0.00004 -0.00032 -0.00444 0.00003 -0.00002 161 5PX 0.00091 0.00427 -0.00663 -0.00413 0.00140 162 5PY 0.00005 0.00015 0.00143 0.00003 0.00004 163 5PZ -0.00013 0.00064 0.00025 0.00003 0.00001 164 9 C 1S 0.00002 -0.00037 -0.00145 -0.00011 0.00001 165 2S 0.00006 0.00078 0.00093 0.00022 -0.00004 166 3S 0.00001 0.00313 -0.00125 -0.00039 0.00034 167 4PX -0.00010 -0.00002 0.00060 0.00034 0.00004 168 4PY -0.00013 -0.00589 -0.00002 -0.00058 0.00033 169 4PZ 0.00009 0.00209 0.00417 -0.00112 0.00055 170 5PX 0.00069 -0.00467 0.00009 0.00024 -0.00041 171 5PY -0.00018 -0.00418 -0.00113 -0.00032 0.00013 172 5PZ -0.00018 -0.00088 0.00081 -0.00004 0.00009 173 10 C 1S 0.00006 0.00010 -0.00094 0.00016 -0.00006 174 2S -0.00010 0.00028 0.00093 -0.00044 0.00017 175 3S 0.00036 -0.00256 -0.00125 -0.00030 -0.00004 176 4PX 0.00009 -0.00015 -0.00203 -0.00094 0.00027 177 4PY -0.00003 -0.00028 -0.00174 0.00017 -0.00013 178 4PZ 0.00004 0.00024 -0.00328 0.00000 0.00000 179 5PX 0.00045 -0.00073 -0.00005 -0.00079 0.00022 180 5PY -0.00011 0.00021 -0.00053 -0.00004 0.00002 181 5PZ 0.00038 0.00199 -0.00018 -0.00028 0.00011 182 11 C 1S 0.00010 -0.00007 -0.00233 0.00006 -0.00006 183 2S -0.00018 0.00027 0.00314 -0.00014 0.00011 184 3S 0.00065 0.00358 0.00119 -0.00136 0.00075 185 4PX -0.00012 0.00020 0.00465 -0.00016 0.00014 186 4PY 0.00009 0.00514 -0.00109 0.00039 -0.00021 187 4PZ 0.00004 -0.00068 0.00081 -0.00003 0.00002 188 5PX -0.00005 0.00019 0.00126 0.00032 -0.00013 189 5PY 0.00012 0.00336 -0.00015 0.00029 -0.00013 190 5PZ 0.00026 -0.00083 0.00125 -0.00022 0.00000 191 12 C 1S 0.00006 -0.00001 -0.00167 0.00014 -0.00006 192 2S -0.00006 0.00045 0.00200 -0.00044 0.00018 193 3S -0.00016 -0.00213 0.00066 -0.00015 0.00014 194 4PX 0.00022 0.00051 0.00152 -0.00090 0.00030 195 4PY 0.00001 -0.00041 0.00007 -0.00019 0.00002 196 4PZ -0.00010 -0.00013 0.00495 0.00003 0.00001 197 5PX -0.00012 -0.00030 -0.00157 -0.00028 0.00020 198 5PY -0.00001 -0.00052 -0.00037 -0.00017 0.00000 199 5PZ -0.00055 -0.00102 0.00083 0.00084 -0.00035 200 13 C 1S 0.00002 -0.00015 -0.00191 -0.00009 0.00000 201 2S -0.00001 0.00036 0.00302 0.00023 -0.00002 202 3S 0.00049 0.00388 0.00278 -0.00080 0.00037 203 4PX -0.00015 0.00067 -0.00203 0.00032 0.00001 204 4PY -0.00008 -0.00571 0.00195 -0.00028 0.00014 205 4PZ -0.00002 -0.00145 0.00561 0.00121 -0.00056 206 5PX -0.00038 -0.00251 0.00019 0.00077 -0.00024 207 5PY -0.00006 -0.00362 0.00018 -0.00017 0.00006 208 5PZ 0.00101 -0.00119 -0.00074 -0.00066 -0.00009 209 14 H 1S 0.00003 -0.00019 -0.00106 -0.00008 0.00000 210 2S -0.00001 -0.00077 -0.00064 0.00021 -0.00018 211 15 H 1S -0.00001 -0.00028 0.00343 0.00026 -0.00006 212 2S -0.00012 0.00056 0.00363 0.00094 -0.00030 213 16 H 1S -0.00004 -0.00021 -0.00029 0.00029 -0.00012 214 2S -0.00009 -0.00171 0.00018 0.00056 -0.00025 215 17 H 1S -0.00004 -0.00040 -0.00112 0.00027 -0.00012 216 2S -0.00031 -0.00135 -0.00054 0.00094 -0.00042 217 18 H 1S -0.00006 -0.00011 -0.00095 0.00032 -0.00011 218 2S 0.00035 -0.00154 -0.00087 0.00057 -0.00040 116 117 118 119 120 116 4PZ 0.99844 117 5PX -0.00048 0.01499 118 5PY -0.00129 -0.00318 0.01085 119 5PZ 0.00453 0.00017 0.00138 0.00264 120 6PX 0.00034 0.00281 -0.00257 -0.00057 0.01227 121 6PY -0.00019 -0.00069 0.00299 0.00071 -0.00598 122 6PZ -0.00139 -0.00060 0.00001 0.00034 -0.00100 123 7D 0 -0.00016 -0.01385 -0.02345 -0.00276 -0.02381 124 7D+1 0.00058 0.00963 0.00009 -0.00185 0.02784 125 7D-1 -0.00015 -0.00009 0.01307 0.00948 -0.01368 126 7D+2 -0.00005 0.02306 -0.02626 -0.00137 0.02974 127 7D-2 -0.00014 0.02076 -0.00478 -0.00176 0.01174 128 8D 0 -0.00060 -0.00318 -0.00597 -0.00073 -0.00651 129 8D+1 0.00008 0.00266 -0.00005 -0.00077 0.00815 130 8D-1 -0.00064 -0.00024 0.00352 0.00235 -0.00403 131 8D+2 -0.00003 0.00627 -0.00711 -0.00037 0.00819 132 8D-2 -0.00003 0.00575 -0.00166 -0.00052 0.00333 133 7 Ag 1S 0.00001 -0.00468 0.00234 0.00013 0.00312 134 2S 0.00175 -0.03127 0.00768 -0.00070 0.00020 135 3S -0.00115 0.00077 0.00151 0.00224 0.00426 136 4PX -0.00028 -0.00247 0.00252 0.00025 0.00118 137 4PY 0.00003 -0.00243 0.00032 -0.00008 0.00089 138 4PZ -0.00025 -0.00015 0.00018 -0.00020 0.00039 139 5PX 0.00017 0.00103 -0.00174 -0.00029 0.00328 140 5PY 0.00029 0.00211 0.00012 -0.00029 -0.00069 141 5PZ -0.00016 0.00001 -0.00013 0.00033 -0.00017 142 6PX -0.00010 0.00407 -0.00086 0.00018 0.00953 143 6PY 0.00027 -0.00079 -0.00004 -0.00050 0.00412 144 6PZ 0.00045 0.00096 0.00018 -0.00046 0.00133 145 7D 0 -0.00241 0.02416 -0.00569 0.00606 0.01191 146 7D+1 -0.00899 -0.01317 0.00276 0.02322 -0.02872 147 7D-1 0.00055 0.00266 0.00407 0.00040 -0.00858 148 7D+2 0.00198 -0.05316 0.00512 -0.00646 0.00059 149 7D-2 -0.00044 0.00431 0.01502 0.00049 -0.00125 150 8D 0 -0.00047 0.00685 -0.00173 0.00166 0.00309 151 8D+1 -0.00213 -0.00369 0.00080 0.00655 -0.00832 152 8D-1 0.00018 0.00070 0.00122 0.00010 -0.00253 153 8D+2 0.00030 -0.01454 0.00146 -0.00178 0.00047 154 8D-2 -0.00001 0.00124 0.00402 0.00009 -0.00045 155 8 N 1S -0.00005 -0.00274 0.00037 -0.00003 0.00169 156 2S 0.00012 0.00597 -0.00063 0.00008 -0.00282 157 3S 0.00028 0.00904 -0.00177 -0.00009 -0.00054 158 4PX 0.00021 0.01064 -0.00028 -0.00007 0.00858 159 4PY 0.00000 -0.00099 -0.00036 -0.00022 0.00192 160 4PZ -0.00003 0.00054 0.00061 -0.00009 0.00217 161 5PX 0.00009 0.00906 -0.00082 -0.00003 0.00320 162 5PY -0.00004 -0.00038 -0.00013 -0.00004 0.00058 163 5PZ 0.00020 0.00001 -0.00005 -0.00014 0.00017 164 9 C 1S 0.00000 0.00042 0.00017 -0.00001 0.00179 165 2S -0.00003 -0.00052 -0.00016 0.00000 -0.00214 166 3S 0.00005 0.00048 -0.00034 -0.00022 -0.00028 167 4PX -0.00004 -0.00147 -0.00031 0.00012 0.00278 168 4PY -0.00007 0.00006 -0.00043 0.00016 0.00905 169 4PZ 0.00008 0.00077 -0.00096 0.00008 0.00428 170 5PX -0.00034 -0.00061 0.00045 0.00038 0.00077 171 5PY -0.00002 0.00033 -0.00019 0.00002 0.00357 172 5PZ 0.00006 -0.00023 -0.00041 -0.00016 0.00020 173 10 C 1S -0.00001 -0.00019 -0.00008 0.00001 -0.00005 174 2S 0.00004 0.00067 0.00004 -0.00003 0.00051 175 3S -0.00004 0.00130 0.00057 0.00012 0.00174 176 4PX 0.00005 0.00263 0.00005 -0.00005 0.00002 177 4PY -0.00003 -0.00055 0.00091 0.00031 0.00855 178 4PZ 0.00001 0.00011 0.00039 -0.00007 0.00507 179 5PX -0.00019 0.00165 -0.00029 0.00028 -0.00014 180 5PY 0.00000 -0.00010 0.00018 0.00011 0.00285 181 5PZ -0.00006 0.00030 0.00015 0.00015 0.00056 182 11 C 1S -0.00001 0.00002 0.00022 0.00000 0.00197 183 2S 0.00003 0.00004 -0.00035 -0.00002 -0.00238 184 3S 0.00004 0.00187 -0.00074 0.00000 0.00001 185 4PX 0.00002 -0.00033 -0.00027 0.00000 -0.00151 186 4PY 0.00006 -0.00029 0.00112 0.00008 0.00155 187 4PZ -0.00002 -0.00021 -0.00046 0.00007 -0.00278 188 5PX 0.00001 -0.00122 0.00009 -0.00005 0.00020 189 5PY 0.00002 -0.00025 0.00061 0.00008 0.00036 190 5PZ -0.00022 -0.00009 -0.00032 0.00025 -0.00083 191 12 C 1S 0.00000 -0.00009 0.00007 -0.00002 0.00042 192 2S 0.00001 0.00062 -0.00015 0.00002 -0.00015 193 3S 0.00002 0.00105 0.00021 0.00007 0.00093 194 4PX 0.00000 0.00172 -0.00071 0.00007 -0.00396 195 4PY 0.00001 0.00054 -0.00021 -0.00031 -0.00559 196 4PZ 0.00000 -0.00053 -0.00035 0.00002 -0.00237 197 5PX 0.00016 0.00148 0.00006 -0.00015 0.00026 198 5PY -0.00003 0.00037 -0.00013 -0.00011 -0.00225 199 5PZ -0.00007 -0.00116 0.00022 0.00015 -0.00113 200 13 C 1S -0.00001 0.00048 0.00027 0.00003 0.00189 201 2S 0.00005 -0.00103 -0.00051 -0.00005 -0.00272 202 3S 0.00008 0.00007 -0.00109 -0.00005 -0.00110 203 4PX 0.00007 -0.00065 0.00025 -0.00013 0.00358 204 4PY -0.00006 -0.00003 -0.00116 -0.00044 -0.00656 205 4PZ -0.00008 -0.00241 -0.00038 0.00037 -0.00774 206 5PX 0.00021 -0.00072 0.00054 -0.00015 0.00095 207 5PY 0.00000 0.00030 -0.00051 -0.00014 -0.00294 208 5PZ -0.00009 0.00102 0.00025 0.00002 0.00038 209 14 H 1S 0.00000 0.00044 -0.00005 0.00000 -0.00067 210 2S -0.00001 -0.00033 0.00017 -0.00001 -0.00043 211 15 H 1S -0.00002 -0.00158 -0.00037 0.00010 0.00146 212 2S -0.00005 -0.00236 0.00004 0.00021 -0.00021 213 16 H 1S -0.00001 -0.00078 0.00028 -0.00004 0.00190 214 2S -0.00007 -0.00132 0.00020 -0.00002 0.00129 215 17 H 1S -0.00001 -0.00046 0.00031 0.00002 0.00140 216 2S -0.00003 -0.00144 0.00048 0.00005 0.00004 217 18 H 1S 0.00001 -0.00093 0.00035 -0.00016 0.00266 218 2S -0.00012 -0.00142 0.00062 -0.00011 0.00182 121 122 123 124 125 121 6PY 0.00734 122 6PZ 0.00108 0.00159 123 7D 0 -0.02611 -0.00042 0.75420 124 7D+1 -0.01516 0.00862 -0.00006 0.75413 125 7D-1 0.02134 0.01993 -0.00025 0.00070 0.75313 126 7D+2 -0.01976 -0.00082 -0.00027 -0.00048 0.00202 127 7D-2 -0.00745 -0.00219 -0.00100 -0.00220 -0.00014 128 8D 0 -0.00719 -0.00010 0.20718 0.00079 0.00132 129 8D+1 -0.00441 0.00230 0.00040 0.21011 0.00022 130 8D-1 0.00610 0.00559 0.00114 0.00029 0.21030 131 8D+2 -0.00554 -0.00023 0.00071 -0.00046 0.00065 132 8D-2 -0.00201 -0.00061 -0.00017 -0.00064 0.00008 133 7 Ag 1S -0.00068 -0.00059 0.00036 0.00007 0.00005 134 2S 0.00104 0.00594 -0.00985 0.00344 -0.00349 135 3S 0.00138 0.00169 -0.05332 0.00275 -0.00949 136 4PX -0.00244 -0.00065 0.00916 -0.00462 0.00145 137 4PY -0.00098 0.00041 -0.00026 0.00000 0.00150 138 4PZ -0.00037 0.00037 0.00244 0.00881 -0.00062 139 5PX 0.00065 0.00110 -0.02480 0.01221 -0.00214 140 5PY 0.00133 -0.00035 -0.00066 0.00354 0.00024 141 5PZ 0.00058 -0.00024 -0.00625 -0.02183 0.00310 142 6PX -0.00601 -0.00082 -0.01683 0.02174 -0.01656 143 6PY -0.00358 -0.00041 0.00480 0.01345 -0.00899 144 6PZ -0.00079 -0.00081 0.00016 -0.00332 -0.00282 145 7D 0 0.00410 0.00338 -0.01205 0.00844 -0.00069 146 7D+1 0.01645 0.00877 0.00815 0.02891 -0.00209 147 7D-1 0.00830 -0.00152 -0.00075 -0.00269 -0.00761 148 7D+2 -0.00296 -0.00470 0.00920 -0.00783 0.00271 149 7D-2 -0.00922 -0.00212 -0.00259 0.00183 0.00433 150 8D 0 0.00106 0.00093 -0.00047 0.00069 0.00030 151 8D+1 0.00487 0.00243 0.00041 0.00204 0.00029 152 8D-1 0.00244 -0.00035 -0.00037 -0.00062 -0.00094 153 8D+2 -0.00099 -0.00128 0.00045 -0.00017 0.00127 154 8D-2 -0.00244 -0.00056 -0.00073 0.00039 0.00061 155 8 N 1S -0.00269 0.00043 0.00033 -0.00035 0.00022 156 2S 0.00509 -0.00080 -0.00090 0.00075 -0.00039 157 3S 0.00408 -0.00051 -0.00002 0.00187 -0.00255 158 4PX -0.00312 0.00114 -0.00143 0.00152 -0.00109 159 4PY -0.00390 -0.00083 0.00014 -0.00001 0.00003 160 4PZ -0.00096 -0.00162 0.00003 0.00003 0.00004 161 5PX 0.00073 -0.00007 -0.00431 0.00243 0.00248 162 5PY -0.00128 -0.00034 -0.00023 -0.00014 0.00004 163 5PZ -0.00008 0.00015 0.00012 0.00096 0.00053 164 9 C 1S -0.00138 0.00008 -0.00008 -0.00005 -0.00005 165 2S 0.00165 -0.00034 -0.00003 -0.00011 -0.00007 166 3S 0.00074 -0.00050 0.00078 0.00237 0.00169 167 4PX -0.00267 0.00146 0.00023 0.00018 0.00005 168 4PY -0.00648 -0.00309 -0.00028 0.00024 -0.00023 169 4PZ -0.00430 0.00326 -0.00024 0.00048 -0.00046 170 5PX -0.00138 -0.00013 -0.00208 -0.00352 -0.00151 171 5PY -0.00247 -0.00124 0.00108 -0.00026 0.00078 172 5PZ -0.00069 0.00022 0.00118 -0.00023 -0.00177 173 10 C 1S -0.00028 0.00021 0.00009 -0.00003 0.00004 174 2S 0.00029 -0.00041 -0.00001 0.00013 -0.00015 175 3S -0.00068 -0.00064 -0.00156 -0.00057 -0.00058 176 4PX 0.00115 -0.00243 -0.00041 0.00016 -0.00026 177 4PY -0.00504 -0.00236 -0.00001 0.00007 0.00008 178 4PZ -0.00452 0.00131 0.00002 0.00002 0.00000 179 5PX 0.00037 -0.00006 -0.00251 -0.00272 -0.00125 180 5PY -0.00143 -0.00093 -0.00002 0.00030 0.00013 181 5PZ -0.00011 0.00029 -0.00071 -0.00111 -0.00032 182 11 C 1S -0.00171 0.00026 0.00004 -0.00004 0.00002 183 2S 0.00224 -0.00035 0.00005 0.00007 -0.00014 184 3S 0.00120 -0.00021 -0.00192 0.00038 0.00069 185 4PX 0.00152 -0.00060 -0.00009 0.00008 -0.00007 186 4PY -0.00070 -0.00015 0.00010 0.00000 0.00005 187 4PZ 0.00183 0.00114 0.00007 0.00010 0.00005 188 5PX -0.00074 0.00009 0.00104 -0.00007 -0.00041 189 5PY -0.00001 0.00009 0.00023 -0.00062 -0.00005 190 5PZ 0.00003 0.00061 -0.00107 -0.00303 -0.00177 191 12 C 1S -0.00032 0.00001 0.00004 -0.00010 0.00000 192 2S 0.00013 0.00007 -0.00008 0.00012 -0.00020 193 3S -0.00098 0.00108 0.00004 0.00131 0.00114 194 4PX 0.00257 0.00128 -0.00017 0.00046 -0.00007 195 4PY 0.00210 0.00179 -0.00017 0.00005 -0.00007 196 4PZ 0.00199 -0.00066 0.00001 0.00004 0.00004 197 5PX 0.00058 -0.00011 0.00009 0.00305 0.00245 198 5PY 0.00099 0.00074 -0.00039 -0.00013 -0.00015 199 5PZ 0.00060 -0.00016 0.00135 -0.00139 -0.00151 200 13 C 1S -0.00146 0.00029 0.00000 0.00010 0.00005 201 2S 0.00185 -0.00007 0.00015 0.00009 0.00007 202 3S 0.00073 0.00022 -0.00167 -0.00165 -0.00105 203 4PX -0.00173 -0.00122 0.00000 -0.00029 -0.00025 204 4PY 0.00112 0.00184 -0.00020 0.00002 -0.00008 205 4PZ 0.00475 0.00137 0.00028 -0.00033 0.00046 206 5PX -0.00114 0.00064 0.00124 0.00314 0.00277 207 5PY 0.00082 0.00081 0.00085 -0.00040 0.00058 208 5PZ 0.00006 0.00002 -0.00307 0.00030 0.00264 209 14 H 1S 0.00052 0.00007 -0.00002 0.00000 -0.00001 210 2S -0.00017 0.00013 0.00066 -0.00004 -0.00021 211 15 H 1S -0.00207 0.00137 0.00012 0.00004 0.00001 212 2S -0.00056 0.00132 0.00018 -0.00018 0.00113 213 16 H 1S -0.00193 0.00091 0.00015 -0.00010 0.00007 214 2S -0.00181 0.00063 -0.00004 -0.00021 0.00019 215 17 H 1S -0.00116 0.00003 0.00007 -0.00015 0.00003 216 2S -0.00027 -0.00011 0.00078 -0.00017 0.00002 217 18 H 1S -0.00168 -0.00115 0.00012 -0.00023 -0.00002 218 2S -0.00122 -0.00118 -0.00109 -0.00049 0.00075 126 127 128 129 130 126 7D+2 0.74853 127 7D-2 0.00343 0.74199 128 8D 0 0.00095 0.00017 0.05706 129 8D+1 -0.00042 -0.00055 0.00033 0.05864 130 8D-1 0.00052 -0.00003 0.00067 0.00009 0.05881 131 8D+2 0.20745 0.00142 0.00049 -0.00020 0.00015 132 8D-2 0.00179 0.20566 0.00006 -0.00016 0.00003 133 7 Ag 1S -0.00079 -0.00152 -0.00094 0.00044 -0.00019 134 2S 0.01966 -0.01954 -0.00399 0.00043 -0.00017 135 3S 0.05583 -0.03501 -0.01447 0.00042 -0.00285 136 4PX -0.01983 0.00317 0.00179 -0.00088 0.00020 137 4PY -0.00013 0.01003 0.00000 -0.00005 0.00039 138 4PZ -0.00288 0.00052 0.00055 0.00208 -0.00010 139 5PX 0.04693 -0.01256 -0.00707 0.00339 -0.00052 140 5PY -0.00706 -0.01343 -0.00030 0.00106 0.00015 141 5PZ 0.00684 0.00007 -0.00176 -0.00614 0.00084 142 6PX -0.00427 -0.00301 -0.00454 0.00631 -0.00494 143 6PY -0.00224 0.01174 0.00120 0.00393 -0.00256 144 6PZ 0.00278 0.00150 0.00012 -0.00079 -0.00076 145 7D 0 0.00921 0.00036 -0.00042 0.00045 -0.00003 146 7D+1 -0.00791 0.00143 0.00045 0.00171 0.00025 147 7D-1 0.00117 0.00352 0.00003 -0.00068 -0.00096 148 7D+2 -0.02909 0.00852 -0.00076 -0.00019 0.00122 149 7D-2 0.00768 0.03296 -0.00090 0.00045 0.00065 150 8D 0 -0.00054 0.00135 0.00068 -0.00033 0.00012 151 8D+1 -0.00057 0.00070 -0.00039 -0.00123 0.00031 152 8D-1 0.00012 0.00020 -0.00003 -0.00015 0.00007 153 8D+2 -0.00419 0.00201 -0.00074 0.00050 0.00047 154 8D-2 -0.00095 0.00671 -0.00026 0.00010 0.00002 155 8 N 1S -0.00107 -0.00082 0.00000 -0.00006 0.00004 156 2S 0.00264 0.00197 -0.00002 0.00013 -0.00008 157 3S 0.00517 0.00310 0.00019 0.00052 -0.00069 158 4PX 0.00448 0.00382 -0.00003 0.00046 -0.00036 159 4PY -0.00017 -0.00041 0.00001 0.00003 0.00006 160 4PZ 0.00002 -0.00006 0.00008 0.00000 0.00002 161 5PX 0.00222 0.00434 -0.00107 0.00074 0.00069 162 5PY -0.00073 0.00044 -0.00008 -0.00004 0.00004 163 5PZ -0.00029 -0.00026 0.00004 0.00030 0.00016 164 9 C 1S 0.00002 0.00000 0.00002 -0.00001 -0.00002 165 2S 0.00001 0.00001 -0.00006 -0.00004 0.00001 166 3S 0.00085 0.00033 0.00013 0.00074 0.00054 167 4PX 0.00032 -0.00033 -0.00010 0.00001 0.00002 168 4PY 0.00117 -0.00095 -0.00001 0.00010 -0.00009 169 4PZ 0.00147 0.00109 -0.00022 0.00015 -0.00017 170 5PX -0.00008 0.00153 -0.00051 -0.00109 -0.00049 171 5PY 0.00089 -0.00082 0.00037 -0.00004 0.00021 172 5PZ 0.00142 -0.00136 0.00031 -0.00002 -0.00049 173 10 C 1S -0.00015 -0.00014 -0.00001 -0.00002 0.00003 174 2S 0.00050 0.00017 0.00004 0.00007 -0.00007 175 3S 0.00014 0.00225 -0.00025 -0.00018 -0.00023 176 4PX 0.00072 0.00066 0.00007 0.00007 -0.00007 177 4PY -0.00021 -0.00012 0.00001 0.00000 0.00001 178 4PZ 0.00007 0.00003 -0.00001 0.00003 -0.00001 179 5PX 0.00080 0.00131 -0.00067 -0.00083 -0.00039 180 5PY 0.00032 -0.00070 0.00000 0.00008 0.00003 181 5PZ 0.00026 0.00136 -0.00022 -0.00036 -0.00011 182 11 C 1S -0.00014 -0.00010 0.00000 0.00000 0.00002 183 2S 0.00033 0.00013 0.00002 0.00002 -0.00005 184 3S 0.00170 0.00197 -0.00056 0.00013 0.00018 185 4PX 0.00035 0.00017 -0.00001 0.00003 -0.00004 186 4PY -0.00077 0.00085 -0.00003 -0.00002 0.00003 187 4PZ 0.00007 -0.00016 -0.00006 0.00000 0.00001 188 5PX 0.00007 -0.00069 0.00026 -0.00001 -0.00011 189 5PY -0.00066 0.00082 0.00002 -0.00020 0.00000 190 5PZ 0.00063 -0.00039 -0.00036 -0.00092 -0.00052 191 12 C 1S -0.00014 -0.00014 0.00000 -0.00001 0.00003 192 2S 0.00047 0.00027 0.00001 0.00000 -0.00009 193 3S 0.00063 0.00127 0.00017 0.00031 0.00027 194 4PX 0.00071 0.00067 -0.00009 0.00003 -0.00004 195 4PY 0.00037 0.00010 -0.00005 0.00005 -0.00002 196 4PZ -0.00010 -0.00004 0.00000 -0.00001 0.00001 197 5PX -0.00017 0.00145 0.00013 0.00089 0.00070 198 5PY 0.00059 -0.00028 -0.00010 -0.00002 -0.00005 199 5PZ -0.00093 -0.00034 0.00036 -0.00044 -0.00042 200 13 C 1S -0.00001 0.00003 0.00004 0.00001 0.00000 201 2S 0.00003 -0.00006 -0.00008 0.00004 0.00004 202 3S 0.00089 0.00021 -0.00069 -0.00043 -0.00028 203 4PX 0.00024 -0.00007 0.00000 0.00006 -0.00002 204 4PY 0.00060 -0.00117 -0.00005 0.00005 -0.00002 205 4PZ -0.00169 -0.00105 0.00001 -0.00028 0.00010 206 5PX -0.00073 0.00092 0.00049 0.00090 0.00078 207 5PY 0.00031 -0.00067 0.00027 -0.00010 0.00015 208 5PZ -0.00067 0.00024 -0.00082 0.00010 0.00073 209 14 H 1S 0.00000 0.00001 0.00000 -0.00001 0.00000 210 2S -0.00028 -0.00046 0.00020 -0.00003 -0.00006 211 15 H 1S -0.00012 -0.00037 -0.00010 0.00000 -0.00001 212 2S -0.00167 -0.00041 -0.00008 -0.00011 0.00032 213 16 H 1S -0.00029 -0.00028 0.00001 -0.00001 0.00000 214 2S -0.00073 -0.00110 -0.00005 -0.00005 0.00005 215 17 H 1S -0.00027 -0.00029 0.00004 -0.00003 0.00000 216 2S -0.00145 -0.00045 0.00022 -0.00005 0.00000 217 18 H 1S -0.00017 -0.00028 0.00000 0.00004 0.00003 218 2S -0.00144 -0.00093 -0.00031 -0.00006 0.00023 131 132 133 134 135 131 8D+2 0.05764 132 8D-2 0.00065 0.05707 133 7 Ag 1S 0.00223 -0.00061 0.98753 134 2S 0.00339 -0.00651 -0.01253 0.18601 135 3S 0.01484 -0.00976 0.00182 0.04200 0.04569 136 4PX -0.00338 0.00051 -0.00020 -0.01208 -0.00656 137 4PY -0.00024 0.00215 0.00100 0.01929 0.01069 138 4PZ -0.00053 0.00008 -0.00003 -0.00088 -0.00153 139 5PX 0.01261 -0.00348 -0.00415 0.01759 0.00885 140 5PY -0.00200 -0.00369 0.00784 -0.01359 -0.01139 141 5PZ 0.00187 0.00003 -0.00031 0.00122 0.00157 142 6PX -0.00148 -0.00100 0.00127 -0.00036 0.00412 143 6PY -0.00077 0.00311 -0.00110 0.00700 -0.00543 144 6PZ 0.00073 0.00038 0.00076 -0.00290 -0.00064 145 7D 0 0.00030 0.00101 -0.00109 0.02734 0.10188 146 7D+1 -0.00035 0.00081 0.00000 -0.00218 0.00005 147 7D-1 0.00000 -0.00021 -0.00002 -0.00151 -0.00770 148 7D+2 -0.00346 0.00354 0.00029 0.00248 -0.01203 149 7D-2 0.00005 0.00594 0.00103 0.00513 -0.00864 150 8D 0 -0.00072 0.00063 0.00274 0.00513 0.02653 151 8D+1 0.00035 0.00031 -0.00025 -0.00032 0.00039 152 8D-1 -0.00006 -0.00028 -0.00011 -0.00023 -0.00219 153 8D+2 0.00011 0.00087 0.00046 0.00075 -0.00322 154 8D-2 -0.00083 0.00098 0.00072 0.00079 -0.00266 155 8 N 1S -0.00020 -0.00014 -0.00012 0.00442 -0.00230 156 2S 0.00061 0.00034 0.00010 -0.01010 0.00548 157 3S 0.00142 0.00076 0.00032 -0.01935 0.00753 158 4PX 0.00132 0.00084 -0.00043 -0.02118 0.01289 159 4PY 0.00002 -0.00009 -0.00009 0.00254 -0.00615 160 4PZ -0.00006 -0.00007 -0.00009 0.00003 0.00325 161 5PX 0.00077 0.00121 0.00081 -0.02371 0.00597 162 5PY -0.00019 0.00014 -0.00028 0.00168 -0.00252 163 5PZ -0.00004 -0.00005 0.00001 -0.00019 -0.00034 164 9 C 1S 0.00001 -0.00003 -0.00010 -0.00039 0.00270 165 2S -0.00004 0.00005 0.00017 0.00031 -0.00447 166 3S 0.00020 0.00017 -0.00050 -0.00288 -0.00253 167 4PX 0.00006 0.00006 0.00038 0.00047 -0.00206 168 4PY 0.00056 -0.00023 -0.00003 -0.00434 -0.00633 169 4PZ 0.00057 0.00049 0.00009 -0.00589 -0.00396 170 5PX -0.00005 0.00037 0.00123 0.00296 0.00022 171 5PY 0.00035 -0.00021 -0.00041 -0.00354 -0.00211 172 5PZ 0.00042 -0.00035 0.00001 -0.00093 -0.00158 173 10 C 1S -0.00011 -0.00001 0.00014 0.00093 0.00009 174 2S 0.00025 0.00002 -0.00035 -0.00230 0.00073 175 3S 0.00009 0.00051 0.00089 -0.00045 0.00373 176 4PX 0.00022 0.00005 -0.00025 -0.00394 -0.00120 177 4PY 0.00005 -0.00010 0.00021 0.00036 -0.00194 178 4PZ 0.00007 0.00001 -0.00015 -0.00008 0.00392 179 5PX 0.00025 0.00036 0.00102 -0.00388 0.00058 180 5PY 0.00014 -0.00021 0.00024 -0.00041 -0.00068 181 5PZ 0.00007 0.00039 -0.00039 0.00008 0.00112 182 11 C 1S -0.00005 -0.00004 -0.00002 0.00047 0.00198 183 2S 0.00011 0.00008 0.00001 -0.00124 -0.00280 184 3S 0.00057 0.00064 -0.00006 -0.00585 -0.00105 185 4PX 0.00017 0.00008 0.00010 -0.00125 -0.00471 186 4PY -0.00024 0.00012 0.00034 0.00316 0.00222 187 4PZ 0.00001 0.00000 -0.00006 -0.00021 0.00178 188 5PX 0.00002 -0.00019 -0.00041 0.00275 -0.00177 189 5PY -0.00022 0.00018 0.00001 0.00260 0.00079 190 5PZ 0.00018 -0.00008 0.00040 -0.00097 -0.00092 191 12 C 1S -0.00009 -0.00004 0.00015 0.00085 0.00099 192 2S 0.00020 0.00007 -0.00037 -0.00223 -0.00138 193 3S 0.00020 0.00026 0.00117 0.00074 0.00157 194 4PX 0.00021 0.00013 -0.00023 -0.00350 -0.00051 195 4PY 0.00010 -0.00002 0.00009 -0.00181 0.00293 196 4PZ -0.00001 0.00000 0.00017 0.00022 -0.00735 197 5PX -0.00004 0.00037 0.00030 -0.00181 0.00208 198 5PY 0.00015 -0.00010 0.00032 -0.00105 0.00163 199 5PZ -0.00034 -0.00012 0.00015 0.00362 -0.00079 200 13 C 1S -0.00001 -0.00002 -0.00006 -0.00018 0.00279 201 2S 0.00003 0.00007 0.00004 0.00017 -0.00450 202 3S 0.00036 0.00024 0.00004 -0.00496 -0.00488 203 4PX 0.00004 0.00007 0.00033 0.00050 0.00036 204 4PY 0.00022 -0.00030 -0.00009 -0.00235 0.00012 205 4PZ -0.00053 -0.00034 0.00020 0.00641 -0.00530 206 5PX -0.00023 0.00019 0.00098 0.00576 0.00066 207 5PY 0.00013 -0.00016 -0.00029 -0.00269 0.00044 208 5PZ -0.00011 0.00006 0.00042 -0.00400 -0.00019 209 14 H 1S -0.00003 -0.00001 -0.00008 -0.00022 0.00113 210 2S -0.00012 -0.00018 -0.00020 0.00218 0.00048 211 15 H 1S 0.00000 0.00003 0.00022 0.00074 -0.00551 212 2S -0.00048 -0.00002 0.00007 0.00422 -0.00408 213 16 H 1S -0.00004 -0.00007 -0.00011 0.00130 0.00192 214 2S -0.00018 -0.00029 0.00047 0.00205 0.00050 215 17 H 1S -0.00007 -0.00008 -0.00011 0.00115 0.00218 216 2S -0.00046 -0.00014 0.00010 0.00408 0.00142 217 18 H 1S -0.00005 -0.00001 0.00005 0.00104 -0.00049 218 2S -0.00041 -0.00023 0.00015 0.00175 -0.00061 136 137 138 139 140 136 4PX 1.00088 137 4PY -0.00030 1.00066 138 4PZ 0.00012 -0.00002 0.99819 139 5PX -0.00394 0.00000 -0.00051 0.01218 140 5PY -0.00080 -0.00220 0.00020 0.00126 0.00857 141 5PZ -0.00045 0.00001 0.00512 0.00051 -0.00022 142 6PX 0.00242 0.00016 0.00014 0.00184 0.00092 143 6PY 0.00178 -0.00071 0.00041 0.00056 0.00166 144 6PZ 0.00038 -0.00013 -0.00141 -0.00031 0.00019 145 7D 0 0.00001 0.00008 -0.00008 0.01300 -0.02593 146 7D+1 -0.00047 -0.00041 -0.00062 -0.00228 -0.00130 147 7D-1 -0.00011 0.00006 -0.00005 -0.00039 0.00259 148 7D+2 -0.00092 -0.00051 -0.00035 -0.01621 -0.02240 149 7D-2 -0.00023 -0.00149 -0.00026 0.02693 0.00512 150 8D 0 0.00053 -0.00071 0.00008 0.00306 -0.00670 151 8D+1 -0.00030 -0.00010 -0.00010 -0.00056 -0.00046 152 8D-1 -0.00006 0.00008 -0.00083 -0.00008 0.00077 153 8D+2 -0.00104 -0.00007 -0.00015 -0.00429 -0.00606 154 8D-2 0.00002 -0.00023 -0.00006 0.00726 0.00159 155 8 N 1S -0.00033 0.00064 0.00000 -0.00104 -0.00002 156 2S 0.00100 -0.00141 -0.00001 0.00186 0.00000 157 3S -0.00022 -0.00307 0.00001 0.00179 0.00108 158 4PX 0.00276 -0.00235 -0.00001 -0.00348 0.00125 159 4PY 0.00091 0.00086 -0.00001 -0.00204 -0.00142 160 4PZ -0.00001 0.00002 -0.00011 0.00025 -0.00035 161 5PX 0.00127 -0.00293 0.00000 -0.00074 0.00239 162 5PY 0.00055 0.00016 0.00004 -0.00064 -0.00040 163 5PZ -0.00003 0.00000 0.00033 0.00019 0.00006 164 9 C 1S 0.00023 0.00005 0.00003 -0.00060 -0.00036 165 2S -0.00056 -0.00018 -0.00005 0.00153 0.00089 166 3S -0.00072 -0.00040 -0.00066 0.00179 0.00134 167 4PX -0.00074 -0.00026 -0.00014 0.00083 -0.00042 168 4PY 0.00122 0.00072 0.00001 -0.00276 -0.00221 169 4PZ 0.00029 -0.00079 0.00006 -0.00185 0.00137 170 5PX 0.00063 0.00004 0.00008 -0.00177 -0.00096 171 5PY 0.00064 0.00065 -0.00020 -0.00132 -0.00103 172 5PZ -0.00032 0.00003 -0.00013 -0.00002 -0.00029 173 10 C 1S -0.00016 0.00004 -0.00002 0.00039 -0.00027 174 2S 0.00030 -0.00010 0.00003 -0.00076 0.00024 175 3S 0.00114 -0.00045 0.00019 -0.00189 -0.00049 176 4PX 0.00090 -0.00016 0.00009 -0.00036 0.00065 177 4PY -0.00026 -0.00009 0.00001 -0.00028 -0.00018 178 4PZ -0.00003 -0.00002 -0.00002 -0.00091 0.00009 179 5PX 0.00048 -0.00067 0.00032 -0.00090 -0.00003 180 5PY -0.00037 -0.00014 0.00008 0.00016 -0.00011 181 5PZ 0.00013 -0.00028 0.00007 0.00008 0.00074 182 11 C 1S 0.00001 0.00008 0.00000 -0.00042 -0.00030 183 2S -0.00007 -0.00017 -0.00001 0.00052 0.00034 184 3S 0.00050 -0.00089 0.00008 0.00044 0.00098 185 4PX -0.00002 -0.00023 0.00000 0.00041 0.00039 186 4PY -0.00110 -0.00066 -0.00001 0.00135 0.00115 187 4PZ 0.00019 0.00013 -0.00001 -0.00069 -0.00068 188 5PX -0.00049 0.00033 -0.00010 0.00022 0.00015 189 5PY -0.00051 -0.00024 0.00003 0.00083 0.00094 190 5PZ -0.00023 -0.00013 0.00016 -0.00044 -0.00009 191 12 C 1S -0.00015 0.00004 0.00001 0.00028 -0.00053 192 2S 0.00032 -0.00010 -0.00005 -0.00044 0.00087 193 3S 0.00108 -0.00039 -0.00002 -0.00184 -0.00023 194 4PX 0.00093 -0.00015 -0.00007 -0.00163 0.00063 195 4PY -0.00008 -0.00022 -0.00001 -0.00011 -0.00035 196 4PZ 0.00004 0.00002 0.00000 0.00057 0.00062 197 5PX 0.00100 -0.00025 -0.00013 -0.00056 -0.00013 198 5PY -0.00026 -0.00025 -0.00010 0.00003 -0.00023 199 5PZ -0.00059 0.00020 0.00009 0.00028 -0.00023 200 13 C 1S 0.00019 0.00002 -0.00004 -0.00048 -0.00022 201 2S -0.00038 -0.00002 0.00010 0.00063 0.00038 202 3S -0.00115 -0.00069 0.00051 0.00120 0.00131 203 4PX -0.00092 -0.00039 0.00015 0.00192 -0.00066 204 4PY 0.00108 0.00088 0.00000 -0.00228 -0.00265 205 4PZ -0.00038 0.00074 0.00006 0.00131 0.00007 206 5PX 0.00080 0.00025 0.00003 -0.00114 -0.00093 207 5PY 0.00065 0.00065 0.00015 -0.00111 -0.00108 208 5PZ 0.00083 -0.00009 -0.00015 -0.00053 0.00043 209 14 H 1S 0.00017 0.00007 0.00000 -0.00016 -0.00005 210 2S -0.00004 0.00035 -0.00005 -0.00033 -0.00011 211 15 H 1S -0.00031 0.00006 -0.00004 -0.00012 0.00031 212 2S -0.00064 0.00035 0.00018 0.00051 0.00041 213 16 H 1S -0.00016 0.00015 -0.00003 -0.00050 -0.00016 214 2S -0.00036 0.00033 0.00000 -0.00046 -0.00076 215 17 H 1S -0.00015 0.00016 0.00001 -0.00001 -0.00023 216 2S -0.00041 0.00039 0.00005 0.00025 -0.00057 217 18 H 1S -0.00040 0.00005 0.00006 0.00036 -0.00033 218 2S -0.00042 0.00042 -0.00019 0.00039 -0.00042 141 142 143 144 145 141 5PZ 0.00198 142 6PX -0.00021 0.01349 143 6PY -0.00038 0.00485 0.00527 144 6PZ 0.00017 0.00096 0.00049 0.00130 145 7D 0 0.00136 0.01198 -0.02975 0.00107 0.75365 146 7D+1 0.00090 -0.02718 -0.01430 -0.01380 -0.00003 147 7D-1 0.00584 -0.01441 -0.00485 0.01835 0.00000 148 7D+2 -0.00215 -0.03137 -0.01793 -0.00073 -0.00024 149 7D-2 -0.00068 0.02467 0.00442 0.00129 0.00025 150 8D 0 0.00035 0.00323 -0.00818 0.00029 0.20695 151 8D+1 0.00046 -0.00789 -0.00421 -0.00387 0.00040 152 8D-1 0.00137 -0.00417 -0.00143 0.00513 0.00011 153 8D+2 -0.00062 -0.00854 -0.00494 -0.00018 0.00005 154 8D-2 -0.00022 0.00696 0.00121 0.00036 -0.00012 155 8 N 1S -0.00006 0.00246 0.00270 0.00016 -0.00036 156 2S 0.00013 -0.00452 -0.00542 -0.00030 0.00030 157 3S 0.00013 -0.00136 -0.00527 -0.00010 0.00310 158 4PX 0.00024 0.01052 -0.00117 -0.00008 0.00204 159 4PY -0.00009 0.00896 0.00326 0.00043 0.00043 160 4PZ -0.00026 0.00177 0.00092 0.00445 -0.00002 161 5PX 0.00008 0.00384 -0.00252 0.00018 -0.00062 162 5PY -0.00005 0.00328 0.00120 0.00014 0.00045 163 5PZ 0.00014 0.00036 0.00002 -0.00063 0.00036 164 9 C 1S 0.00003 0.00270 0.00069 0.00026 0.00017 165 2S 0.00005 -0.00248 -0.00046 0.00005 -0.00075 166 3S 0.00031 -0.00035 0.00023 0.00128 -0.00070 167 4PX -0.00049 0.00353 0.00316 -0.00006 -0.00039 168 4PY -0.00055 0.01112 0.00531 0.00307 0.00130 169 4PZ -0.00023 0.00737 0.00320 -0.00414 0.00023 170 5PX -0.00053 0.00142 0.00119 0.00082 -0.00129 171 5PY 0.00002 0.00377 0.00189 0.00146 0.00080 172 5PZ 0.00017 0.00118 0.00051 -0.00072 0.00025 173 10 C 1S -0.00003 0.00075 0.00066 0.00007 -0.00006 174 2S 0.00005 -0.00099 -0.00090 0.00007 0.00029 175 3S -0.00018 0.00091 -0.00035 0.00077 -0.00097 176 4PX 0.00022 0.00028 -0.00145 0.00137 0.00044 177 4PY -0.00056 0.00869 0.00467 0.00296 -0.00020 178 4PZ 0.00031 0.00817 0.00316 -0.00001 -0.00003 179 5PX -0.00038 0.00012 -0.00076 -0.00026 0.00027 180 5PY -0.00025 0.00238 0.00130 0.00098 0.00063 181 5PZ -0.00021 0.00002 0.00011 0.00031 -0.00082 182 11 C 1S 0.00004 0.00350 0.00144 0.00028 0.00001 183 2S -0.00005 -0.00449 -0.00183 -0.00040 0.00003 184 3S -0.00009 -0.00135 -0.00116 -0.00014 -0.00086 185 4PX -0.00013 -0.00333 -0.00122 -0.00032 -0.00001 186 4PY 0.00003 0.00255 0.00100 0.00041 -0.00101 187 4PZ -0.00030 -0.00439 -0.00149 -0.00119 0.00017 188 5PX 0.00003 0.00052 0.00090 0.00008 0.00018 189 5PY -0.00006 0.00064 0.00036 0.00011 -0.00062 190 5PZ -0.00034 -0.00039 -0.00007 -0.00067 0.00032 191 12 C 1S 0.00015 0.00072 0.00075 0.00008 -0.00004 192 2S -0.00018 -0.00034 -0.00085 -0.00005 0.00014 193 3S 0.00014 0.00149 -0.00021 -0.00108 0.00002 194 4PX -0.00047 -0.00440 -0.00258 -0.00150 0.00033 195 4PY 0.00066 -0.00209 -0.00245 -0.00216 -0.00006 196 4PZ -0.00010 -0.00398 -0.00114 -0.00064 0.00003 197 5PX 0.00027 -0.00034 -0.00086 0.00005 -0.00002 198 5PY 0.00039 -0.00129 -0.00113 -0.00083 0.00003 199 5PZ -0.00030 -0.00194 -0.00001 0.00037 0.00125 200 13 C 1S 0.00006 0.00287 0.00080 0.00028 0.00008 201 2S -0.00022 -0.00378 -0.00070 -0.00079 -0.00051 202 3S -0.00036 -0.00070 0.00011 -0.00125 0.00033 203 4PX 0.00057 0.00363 0.00229 0.00086 -0.00036 204 4PY 0.00049 -0.00064 -0.00200 -0.00268 0.00126 205 4PZ -0.00031 -0.00938 -0.00356 -0.00439 -0.00033 206 5PX 0.00049 0.00141 0.00095 -0.00098 0.00000 207 5PY -0.00003 -0.00131 -0.00127 -0.00105 0.00130 208 5PZ 0.00024 0.00079 -0.00044 -0.00063 -0.00216 209 14 H 1S 0.00003 -0.00068 -0.00052 -0.00004 0.00009 210 2S 0.00004 0.00009 0.00015 0.00003 0.00037 211 15 H 1S -0.00028 0.00266 0.00243 -0.00171 -0.00019 212 2S -0.00016 -0.00033 0.00126 -0.00181 0.00098 213 16 H 1S 0.00012 0.00258 0.00131 -0.00023 -0.00006 214 2S 0.00011 0.00246 0.00141 -0.00027 0.00050 215 17 H 1S 0.00004 0.00184 0.00068 0.00041 -0.00005 216 2S -0.00006 -0.00029 0.00043 0.00042 0.00058 217 18 H 1S 0.00017 0.00261 0.00211 0.00203 -0.00019 218 2S 0.00020 0.00169 0.00157 0.00187 -0.00038 146 147 148 149 150 146 7D+1 0.75341 147 7D-1 -0.00003 0.75343 148 7D+2 -0.00182 0.00030 0.74568 149 7D-2 -0.00044 0.00038 -0.00258 0.74416 150 8D 0 0.00026 0.00020 0.00007 0.00013 0.05695 151 8D+1 0.21083 0.00011 -0.00101 -0.00002 0.00018 152 8D-1 -0.00001 0.21150 0.00023 0.00053 0.00008 153 8D+2 -0.00105 0.00051 0.20594 -0.00044 0.00005 154 8D-2 -0.00018 0.00064 -0.00160 0.20583 0.00001 155 8 N 1S -0.00012 -0.00010 0.00129 0.00168 -0.00006 156 2S 0.00034 0.00018 -0.00324 -0.00389 -0.00004 157 3S -0.00019 0.00088 -0.00588 -0.00615 0.00089 158 4PX 0.00060 0.00043 -0.00492 -0.00930 0.00119 159 4PY 0.00003 0.00001 -0.00161 -0.00061 -0.00015 160 4PZ 0.00035 0.00084 0.00007 0.00003 -0.00004 161 5PX 0.00142 -0.00006 -0.00494 -0.00123 0.00010 162 5PY 0.00046 -0.00024 -0.00176 -0.00186 0.00000 163 5PZ 0.00016 -0.00539 0.00045 -0.00041 0.00009 164 9 C 1S -0.00015 -0.00029 0.00012 -0.00048 0.00004 165 2S 0.00058 0.00102 -0.00038 0.00149 -0.00022 166 3S -0.00206 0.00221 0.00089 0.00337 -0.00019 167 4PX 0.00050 0.00103 -0.00001 0.00060 -0.00031 168 4PY 0.00055 0.00034 0.00191 -0.00356 0.00025 169 4PZ 0.00026 -0.00025 -0.00180 -0.00199 0.00036 170 5PX 0.00252 0.00709 -0.00633 -0.00252 -0.00035 171 5PY -0.00045 0.00076 0.00101 -0.00211 0.00020 172 5PZ -0.00155 -0.00074 0.00147 -0.00054 0.00006 173 10 C 1S 0.00002 0.00012 0.00019 0.00038 -0.00011 174 2S -0.00017 -0.00042 -0.00006 -0.00066 0.00019 175 3S -0.00003 0.00075 -0.00527 -0.00561 -0.00015 176 4PX -0.00020 -0.00057 -0.00051 -0.00204 0.00033 177 4PY 0.00020 -0.00004 0.00056 0.00033 -0.00004 178 4PZ -0.00002 -0.00004 -0.00014 0.00007 0.00008 179 5PX 0.00357 0.00352 -0.00389 -0.00148 0.00013 180 5PY 0.00043 -0.00107 0.00117 0.00128 0.00018 181 5PZ 0.00185 0.00263 -0.00219 -0.00007 -0.00017 182 11 C 1S -0.00002 0.00000 0.00020 0.00008 -0.00001 183 2S -0.00011 0.00008 -0.00034 -0.00018 -0.00001 184 3S 0.00190 -0.00052 -0.00205 -0.00067 -0.00022 185 4PX 0.00005 0.00002 -0.00034 -0.00037 0.00000 186 4PY -0.00020 -0.00018 -0.00170 0.00293 -0.00020 187 4PZ 0.00017 0.00019 0.00027 -0.00047 -0.00001 188 5PX -0.00038 0.00038 0.00108 0.00139 0.00009 189 5PY 0.00039 0.00090 -0.00187 0.00138 -0.00013 190 5PZ 0.00339 0.00460 -0.00070 0.00145 0.00010 191 12 C 1S -0.00010 -0.00012 0.00026 0.00035 -0.00014 192 2S 0.00028 0.00058 -0.00014 -0.00054 0.00023 193 3S -0.00017 -0.00179 -0.00680 -0.00622 0.00020 194 4PX 0.00042 0.00067 -0.00088 -0.00200 0.00039 195 4PY -0.00027 0.00011 0.00036 -0.00035 0.00002 196 4PZ 0.00002 -0.00004 0.00008 -0.00002 0.00004 197 5PX -0.00249 -0.00428 -0.00281 -0.00462 0.00003 198 5PY -0.00018 0.00040 0.00004 0.00075 0.00002 199 5PZ 0.00003 0.00298 -0.00102 -0.00032 0.00032 200 13 C 1S 0.00018 0.00032 0.00000 -0.00040 0.00003 201 2S -0.00077 -0.00111 -0.00014 0.00092 -0.00018 202 3S 0.00253 -0.00187 0.00117 0.00490 0.00008 203 4PX -0.00060 -0.00111 -0.00027 0.00100 -0.00045 204 4PY -0.00013 0.00003 0.00222 -0.00307 0.00019 205 4PZ 0.00004 -0.00048 0.00173 0.00225 -0.00018 206 5PX -0.00286 -0.00743 -0.00660 -0.00571 0.00001 207 5PY 0.00046 0.00006 0.00086 -0.00217 0.00033 208 5PZ 0.00070 -0.00205 0.00134 0.00180 -0.00057 209 14 H 1S 0.00000 0.00000 0.00011 -0.00024 0.00004 210 2S -0.00033 0.00024 0.00061 0.00014 0.00017 211 15 H 1S 0.00000 0.00017 0.00050 0.00068 -0.00004 212 2S 0.00240 -0.00071 0.00129 0.00077 0.00026 213 16 H 1S -0.00007 0.00002 0.00033 0.00051 -0.00001 214 2S 0.00020 -0.00022 0.00157 0.00142 0.00008 215 17 H 1S 0.00000 -0.00003 0.00046 0.00053 -0.00005 216 2S -0.00072 0.00002 0.00047 0.00030 0.00007 217 18 H 1S -0.00013 -0.00016 0.00027 0.00088 -0.00016 218 2S -0.00125 -0.00029 0.00333 0.00229 -0.00022 151 152 153 154 155 151 8D+1 0.05908 152 8D-1 0.00003 0.05944 153 8D+2 -0.00044 0.00019 0.05698 154 8D-2 -0.00004 0.00030 -0.00040 0.05700 155 8 N 1S -0.00006 -0.00003 0.00044 0.00064 1.04877 156 2S 0.00014 0.00005 -0.00101 -0.00134 -0.10061 157 3S -0.00002 0.00025 -0.00172 -0.00198 -0.11309 158 4PX 0.00029 0.00018 -0.00073 -0.00335 -0.01755 159 4PY -0.00006 -0.00002 -0.00062 0.00009 -0.00209 160 4PZ 0.00006 0.00014 0.00004 0.00000 -0.00012 161 5PX 0.00042 0.00003 -0.00123 -0.00066 -0.02329 162 5PY 0.00011 -0.00007 -0.00055 -0.00043 -0.00194 163 5PZ 0.00004 -0.00153 0.00010 -0.00011 -0.00018 164 9 C 1S -0.00005 -0.00008 0.00013 -0.00016 0.00637 165 2S 0.00016 0.00025 -0.00025 0.00044 -0.01059 166 3S -0.00068 0.00047 0.00012 0.00100 0.00282 167 4PX 0.00025 0.00038 -0.00062 0.00055 -0.01832 168 4PY 0.00007 0.00010 0.00028 -0.00066 -0.00143 169 4PZ 0.00023 0.00014 -0.00059 -0.00053 0.03299 170 5PX 0.00079 0.00211 -0.00170 -0.00068 0.00900 171 5PY -0.00020 0.00015 0.00017 -0.00046 -0.00035 172 5PZ -0.00044 -0.00024 0.00029 -0.00007 -0.00507 173 10 C 1S 0.00004 0.00004 -0.00012 0.00015 -0.00074 174 2S -0.00010 -0.00013 0.00020 -0.00020 0.00063 175 3S -0.00002 0.00025 -0.00114 -0.00171 -0.00138 176 4PX -0.00014 -0.00024 0.00025 -0.00092 0.00446 177 4PY 0.00003 0.00002 0.00010 0.00033 -0.00059 178 4PZ -0.00001 -0.00004 -0.00001 -0.00001 -0.00450 179 5PX 0.00110 0.00112 -0.00104 -0.00046 -0.00094 180 5PY 0.00012 -0.00028 0.00029 0.00044 -0.00107 181 5PZ 0.00055 0.00080 -0.00051 -0.00007 0.00501 182 11 C 1S 0.00000 -0.00002 0.00001 0.00005 -0.00128 183 2S -0.00005 0.00004 -0.00012 -0.00002 0.00107 184 3S 0.00054 -0.00010 -0.00061 -0.00016 0.01155 185 4PX -0.00001 0.00003 -0.00011 0.00001 0.00327 186 4PY -0.00005 -0.00006 -0.00037 0.00093 0.00085 187 4PZ 0.00012 0.00012 0.00003 -0.00006 -0.00045 188 5PX -0.00013 0.00009 0.00034 0.00041 0.00769 189 5PY 0.00013 0.00028 -0.00044 0.00037 0.00083 190 5PZ 0.00106 0.00142 -0.00025 0.00044 -0.00158 191 12 C 1S -0.00006 -0.00008 -0.00013 0.00018 -0.00078 192 2S 0.00011 0.00022 0.00022 -0.00028 0.00046 193 3S 0.00004 -0.00049 -0.00157 -0.00196 -0.00195 194 4PX 0.00028 0.00033 0.00016 -0.00081 0.00368 195 4PY -0.00009 -0.00006 0.00008 0.00004 0.00099 196 4PZ 0.00001 0.00004 0.00003 -0.00002 0.00465 197 5PX -0.00074 -0.00129 -0.00066 -0.00138 0.00114 198 5PY -0.00007 0.00005 0.00000 0.00024 -0.00075 199 5PZ 0.00004 0.00089 -0.00031 -0.00008 -0.00655 200 13 C 1S 0.00007 0.00009 0.00009 -0.00013 0.00700 201 2S -0.00021 -0.00026 -0.00020 0.00041 -0.01194 202 3S 0.00075 -0.00039 0.00006 0.00157 0.00091 203 4PX -0.00034 -0.00047 -0.00070 0.00061 -0.01823 204 4PY -0.00005 -0.00006 0.00037 -0.00059 -0.00337 205 4PZ 0.00015 0.00007 0.00053 0.00057 -0.03307 206 5PX -0.00083 -0.00219 -0.00171 -0.00165 0.01016 207 5PY 0.00017 0.00004 0.00015 -0.00052 0.00081 208 5PZ 0.00019 -0.00058 0.00044 0.00045 0.00781 209 14 H 1S 0.00001 0.00000 0.00008 -0.00016 -0.00080 210 2S -0.00009 0.00005 0.00030 -0.00008 0.00341 211 15 H 1S 0.00008 0.00015 -0.00014 0.00036 0.00802 212 2S 0.00075 -0.00011 0.00020 0.00030 0.00879 213 16 H 1S -0.00003 0.00000 0.00008 0.00022 -0.00261 214 2S 0.00006 -0.00008 0.00032 0.00053 -0.00305 215 17 H 1S -0.00002 -0.00003 0.00013 0.00017 -0.00253 216 2S -0.00022 -0.00001 0.00009 0.00013 -0.00305 217 18 H 1S -0.00015 -0.00016 -0.00017 0.00044 0.00791 218 2S -0.00046 -0.00020 0.00075 0.00078 0.01038 156 157 158 159 160 156 2S 0.24121 157 3S 0.21714 0.21252 158 4PX 0.03430 0.09949 0.41789 159 4PY 0.00481 0.01238 -0.00564 0.30427 160 4PZ -0.00050 0.00730 -0.00213 0.00658 0.31346 161 5PX 0.05899 0.08569 0.18316 -0.00785 -0.00472 162 5PY 0.00532 0.00745 -0.00395 0.12517 0.00058 163 5PZ 0.00168 -0.00028 -0.00166 -0.00202 -0.03389 164 9 C 1S -0.01108 -0.00396 0.02625 0.00769 -0.03827 165 2S 0.01829 0.00141 -0.05760 -0.01914 0.08079 166 3S -0.00522 -0.01127 -0.04357 -0.01228 0.12371 167 4PX 0.04103 0.02143 -0.05292 0.00568 0.10395 168 4PY 0.00361 0.00092 -0.00593 0.16071 0.00138 169 4PZ -0.07245 -0.05454 0.11717 -0.00362 -0.17134 170 5PX -0.01956 -0.01493 0.01499 0.01171 0.04338 171 5PY 0.00086 -0.00019 -0.00572 0.04899 0.01224 172 5PZ 0.00526 0.00123 -0.01271 0.01687 -0.03082 173 10 C 1S 0.00203 -0.00056 -0.01197 -0.00007 0.00535 174 2S -0.00284 0.00432 0.02966 -0.00175 -0.01195 175 3S 0.00179 0.01446 0.06673 -0.00952 0.00376 176 4PX -0.01349 -0.00354 0.05797 0.00099 -0.02380 177 4PY 0.00220 -0.00409 -0.01138 -0.02645 0.00779 178 4PZ 0.01096 0.02373 -0.00499 -0.00058 0.01463 179 5PX 0.00335 0.00837 0.04438 0.00228 -0.02575 180 5PY 0.00274 -0.00118 -0.00797 -0.01533 -0.00533 181 5PZ -0.00967 -0.00410 0.01775 -0.02518 0.02621 182 11 C 1S 0.00209 0.00880 -0.00528 0.00016 -0.00024 183 2S -0.00240 -0.01256 0.01190 0.00057 0.00081 184 3S -0.01727 -0.01888 0.04315 -0.01370 -0.00492 185 4PX -0.00813 -0.01776 0.01992 0.00187 0.00062 186 4PY -0.00253 -0.00190 0.00305 -0.09433 -0.00311 187 4PZ 0.00044 0.00562 -0.00232 0.01325 -0.02121 188 5PX -0.01876 -0.01773 -0.01648 0.00609 0.00673 189 5PY -0.00222 -0.00115 0.00535 -0.04181 0.00188 190 5PZ 0.00217 0.00342 -0.00170 0.01254 -0.01601 191 12 C 1S 0.00205 -0.00096 -0.01209 -0.00027 -0.00557 192 2S -0.00185 0.00461 0.03069 0.00078 0.01192 193 3S 0.00268 0.01467 0.07017 0.00278 -0.01406 194 4PX -0.01331 0.01104 0.05896 0.00016 0.02074 195 4PY -0.00349 0.00285 0.00360 -0.02213 -0.00033 196 4PZ -0.01124 -0.02494 0.00703 0.00229 0.01627 197 5PX 0.00027 0.00522 0.04238 -0.00886 0.01505 198 5PY 0.00063 0.00303 -0.00028 -0.01670 0.00077 199 5PZ 0.00672 0.00254 -0.01895 -0.00440 0.03116 200 13 C 1S -0.01234 -0.00683 0.02788 0.00260 0.03961 201 2S 0.02070 0.00762 -0.06090 -0.00611 -0.08550 202 3S 0.00015 -0.00772 -0.04816 0.00027 -0.11910 203 4PX 0.04124 0.01213 -0.05076 -0.00669 -0.10172 204 4PY 0.00666 0.01428 -0.01640 0.15582 -0.01394 205 4PZ 0.07399 0.04204 -0.11937 -0.01984 -0.16763 206 5PX -0.02130 -0.01959 0.02177 -0.00052 -0.04379 207 5PY -0.00108 0.00213 -0.00204 0.04153 -0.00353 208 5PZ -0.00373 -0.00248 0.01597 -0.00459 -0.03891 209 14 H 1S 0.00196 0.00458 0.00196 0.00076 -0.00093 210 2S -0.00914 -0.00269 -0.00257 0.00460 0.00245 211 15 H 1S -0.01933 -0.02829 -0.01355 0.00539 -0.02753 212 2S -0.01723 -0.02680 -0.02444 -0.01491 -0.05304 213 16 H 1S 0.00666 0.01037 -0.01570 0.00122 0.01665 214 2S 0.00860 0.00659 -0.03406 0.01851 0.00648 215 17 H 1S 0.00720 0.00720 -0.01613 0.00056 -0.01679 216 2S 0.00586 0.00107 -0.03375 -0.00496 -0.00272 217 18 H 1S -0.02000 -0.02409 -0.01464 0.00217 0.02779 218 2S -0.01774 -0.02387 -0.02892 0.00355 0.04647 161 162 163 164 165 161 5PX 0.09859 162 5PY -0.00300 0.05248 163 5PZ 0.00010 -0.00069 0.01204 164 9 C 1S 0.01207 0.00540 0.00362 1.03895 165 2S -0.02578 -0.01142 -0.00654 -0.07659 0.19625 166 3S -0.02259 -0.00886 -0.02012 -0.09255 0.15967 167 4PX -0.03651 0.00305 -0.01861 0.00108 -0.00081 168 4PY -0.00570 0.06405 -0.00559 0.00186 -0.00817 169 4PZ 0.02725 -0.00433 0.01623 -0.00700 0.01529 170 5PX -0.00161 0.00409 -0.00870 0.00122 0.00378 171 5PY -0.00372 0.01987 -0.00364 -0.00122 -0.00354 172 5PZ -0.00682 0.00505 0.00774 -0.01272 0.02491 173 10 C 1S -0.00541 0.00069 -0.00076 0.00825 -0.01598 174 2S 0.01367 -0.00179 0.00119 -0.01597 0.02871 175 3S 0.03022 -0.00518 0.00110 -0.00606 0.01540 176 4PX 0.03733 -0.00322 0.01114 -0.04472 0.09437 177 4PY -0.00645 -0.01830 -0.00586 0.01254 -0.02908 178 4PZ 0.00166 -0.00232 0.02940 0.00151 -0.00368 179 5PX 0.02232 0.00107 0.00292 0.02018 -0.02569 180 5PY -0.00257 -0.00833 -0.00084 0.00379 -0.00954 181 5PZ 0.00515 -0.00930 -0.00260 0.00584 -0.00907 182 11 C 1S -0.00131 -0.00055 -0.00009 -0.00173 0.00285 183 2S 0.00340 0.00116 -0.00024 0.00292 -0.00647 184 3S 0.01526 -0.00482 0.00087 0.00922 -0.01209 185 4PX -0.00343 0.00363 0.00244 0.00740 -0.01714 186 4PY 0.00067 -0.05027 -0.00490 0.00099 -0.00170 187 4PZ -0.00300 0.00841 -0.03364 0.00376 -0.01147 188 5PX -0.01291 0.00241 -0.00061 -0.00618 0.00882 189 5PY 0.00227 -0.02070 -0.00110 0.00150 -0.00155 190 5PZ -0.00033 0.00610 -0.00167 0.01810 -0.02714 191 12 C 1S -0.00612 -0.00022 0.00231 -0.00212 0.00398 192 2S 0.01611 -0.00005 -0.00441 0.00381 -0.00907 193 3S 0.03233 0.00086 0.00017 0.01782 -0.03437 194 4PX 0.03362 -0.00068 -0.02163 0.00230 -0.00920 195 4PY -0.00022 -0.01966 0.00786 -0.00559 0.01548 196 4PZ 0.00014 0.00310 0.02783 0.00559 -0.01244 197 5PX 0.01969 -0.00383 -0.00315 -0.00699 0.00887 198 5PY -0.00006 -0.01027 0.00203 -0.00212 0.00621 199 5PZ -0.00970 -0.00072 -0.00396 -0.00059 -0.00044 200 13 C 1S 0.01299 0.00049 -0.00067 -0.00172 0.00375 201 2S -0.02871 -0.00114 0.00253 0.00363 -0.01001 202 3S -0.02276 0.00086 0.01598 0.01223 -0.02074 203 4PX -0.03309 -0.00069 0.02615 0.00170 -0.00076 204 4PY -0.00902 0.05889 0.00628 -0.00187 0.00590 205 4PZ -0.02078 -0.00516 0.01915 0.01074 -0.02546 206 5PX 0.00176 -0.00042 0.00844 0.00082 -0.00641 207 5PY -0.00199 0.01580 0.00253 -0.00155 0.00409 208 5PZ 0.01299 -0.00236 0.00957 0.00664 -0.00777 209 14 H 1S 0.00789 -0.00069 -0.00181 -0.00394 0.00917 210 2S 0.00328 0.00043 -0.00263 -0.00809 0.01532 211 15 H 1S -0.02110 0.00025 -0.00105 -0.03505 0.07477 212 2S -0.02048 -0.00528 0.00199 -0.00360 0.01416 213 16 H 1S -0.00823 0.00039 0.01190 0.00638 -0.01553 214 2S -0.01573 0.00708 0.01263 0.01196 -0.02402 215 17 H 1S -0.00650 -0.00002 -0.00926 -0.00077 0.00249 216 2S -0.01594 -0.00157 -0.01021 -0.00447 0.00823 217 18 H 1S -0.02482 0.00094 -0.00008 -0.00488 0.01168 218 2S -0.02404 0.00126 0.00044 -0.00347 0.01390 166 167 168 169 170 166 3S 0.15875 167 4PX 0.01657 0.28630 168 4PY -0.00185 0.00441 0.23856 169 4PZ -0.02104 0.02258 0.00498 0.28013 170 5PX 0.01256 0.02890 0.00987 -0.00345 0.01613 171 5PY 0.00236 0.00745 0.08174 -0.00785 0.00432 172 5PZ 0.00919 -0.00348 0.00883 0.03592 -0.00687 173 10 C 1S -0.00214 0.04490 -0.01104 0.00231 -0.00706 174 2S 0.01071 -0.09099 0.02528 -0.00386 0.00606 175 3S 0.00530 -0.09453 0.01280 -0.01738 0.00651 176 4PX 0.06946 -0.21179 0.03906 -0.00502 -0.02148 177 4PY -0.01281 0.03673 0.14950 -0.00772 0.00700 178 4PZ -0.02444 -0.00293 -0.00323 0.01020 -0.01637 179 5PX -0.02824 -0.00730 0.00570 0.02343 -0.00007 180 5PY -0.00639 0.00385 0.05585 -0.00332 -0.00010 181 5PZ -0.00451 0.01352 -0.01559 -0.00628 0.00763 182 11 C 1S 0.00906 -0.00928 0.00169 -0.00256 -0.00581 183 2S -0.01464 0.02356 -0.00316 0.00624 0.00780 184 3S -0.01613 0.01586 -0.00162 0.02681 0.00673 185 4PX -0.04136 0.03260 -0.00709 0.00266 0.01981 186 4PY 0.00950 0.00575 0.00241 0.00124 0.00407 187 4PZ 0.02292 0.02067 -0.00677 0.01263 0.01626 188 5PX 0.00674 -0.00168 0.00116 0.00142 0.00383 189 5PY 0.00167 0.00435 -0.00663 0.00233 0.00146 190 5PZ -0.02442 0.03784 0.00208 0.02341 0.00288 191 12 C 1S 0.01248 -0.00337 0.00024 -0.00473 -0.00785 192 2S -0.01791 0.00822 -0.00011 0.01187 0.01144 193 3S -0.04216 0.01855 -0.00193 0.04394 0.00811 194 4PX 0.01553 -0.01726 -0.00230 0.01998 0.01486 195 4PY 0.00971 -0.00665 -0.10610 0.00499 -0.00040 196 4PZ -0.04992 0.02420 0.00893 0.00499 -0.00108 197 5PX 0.01203 -0.02281 -0.00510 -0.00594 0.00243 198 5PY 0.00532 -0.00182 -0.05044 -0.00054 -0.00078 199 5PZ 0.00615 0.02753 -0.00161 -0.02571 0.00516 200 13 C 1S 0.01127 0.00179 -0.00006 -0.01083 -0.00053 201 2S -0.02091 -0.00146 0.00010 0.02729 -0.00370 202 3S -0.04067 -0.02082 0.00162 0.06322 -0.01434 203 4PX -0.02757 0.00186 -0.00090 0.01584 -0.02323 204 4PY -0.00044 -0.00487 -0.04158 0.00780 0.00103 205 4PZ -0.06936 -0.01493 0.00008 0.04997 -0.03998 206 5PX -0.01708 -0.02085 -0.00243 0.04227 -0.00330 207 5PY 0.00104 -0.00380 -0.02661 0.00412 0.00009 208 5PZ -0.02080 -0.03143 0.00375 0.02589 -0.00998 209 14 H 1S 0.01806 -0.02263 0.00342 -0.00015 -0.00766 210 2S 0.02373 -0.03723 0.00521 -0.00193 -0.00584 211 15 H 1S 0.05051 0.08437 0.01893 0.12776 0.00695 212 2S -0.00078 0.06165 -0.00569 0.08940 0.00017 213 16 H 1S -0.02633 0.02047 -0.00592 -0.00796 0.00069 214 2S -0.03276 0.03643 0.00568 -0.00731 -0.00256 215 17 H 1S 0.00834 -0.00245 -0.00096 -0.00034 0.00067 216 2S 0.01778 0.00313 -0.00534 -0.01759 0.00121 217 18 H 1S 0.01847 0.01389 0.00218 -0.02367 0.01040 218 2S 0.01877 0.01257 0.00441 -0.04262 0.00700 171 172 173 174 175 171 5PY 0.02969 172 5PZ 0.00008 0.01751 173 10 C 1S -0.00303 0.00147 1.03957 174 2S 0.00714 -0.00622 -0.07441 0.18659 175 3S 0.00356 -0.00825 -0.09447 0.15112 0.13687 176 4PX 0.00804 0.02057 0.00073 -0.00235 0.01916 177 4PY 0.05185 0.00244 -0.00229 0.00914 0.00657 178 4PZ 0.00225 0.02069 0.00095 0.00079 -0.00186 179 5PX -0.00054 -0.00085 0.00788 -0.01500 -0.01068 180 5PY 0.01960 0.00044 -0.00144 0.00810 0.00551 181 5PZ -0.00296 -0.01075 -0.00807 0.02212 0.01800 182 11 C 1S 0.00216 0.00420 0.01054 -0.02044 -0.00940 183 2S -0.00371 -0.00654 -0.02056 0.03735 0.02386 184 3S -0.00245 -0.00624 -0.00527 0.01621 0.01195 185 4PX -0.00656 -0.01034 -0.02644 0.05312 0.04464 186 4PY -0.00457 0.00844 -0.01133 0.02584 0.02720 187 4PZ 0.00019 -0.02628 -0.04277 0.08702 0.06096 188 5PX 0.00071 0.00102 0.00149 0.00358 0.00160 189 5PY -0.00374 0.00159 -0.00095 0.00378 0.00503 190 5PZ 0.00034 -0.00170 0.01916 -0.02570 -0.02990 191 12 C 1S 0.00158 0.00188 -0.00182 0.00392 0.00501 192 2S -0.00140 -0.00110 0.00404 -0.00913 -0.01082 193 3S -0.00296 -0.00024 0.00332 -0.00685 -0.00809 194 4PX -0.00216 -0.02170 -0.00181 0.00383 -0.01604 195 4PY -0.04721 0.02266 0.00234 -0.00691 0.00141 196 4PZ -0.00167 0.00173 0.00925 -0.02246 -0.03038 197 5PX -0.00214 -0.00573 -0.01777 0.02512 0.02678 198 5PY -0.02058 0.00664 0.00194 -0.00402 -0.00073 199 5PZ 0.00138 -0.00860 0.00253 -0.00302 -0.00738 200 13 C 1S 0.00128 -0.00246 -0.00206 0.00358 0.01690 201 2S -0.00266 0.00271 0.00369 -0.00864 -0.03085 202 3S -0.00364 0.01444 0.01577 -0.02333 -0.03794 203 4PX -0.00113 0.02298 -0.00296 0.00783 0.01936 204 4PY -0.02533 0.02709 0.00553 -0.01548 -0.01443 205 4PZ -0.00643 0.02221 0.00439 -0.01076 -0.03493 206 5PX -0.00323 0.00643 -0.00845 0.01195 0.00991 207 5PY -0.01238 0.00795 0.00161 -0.00511 -0.00383 208 5PZ -0.00126 0.00840 -0.00300 0.00265 0.00529 209 14 H 1S 0.00177 0.00186 0.00600 -0.01411 -0.01426 210 2S 0.00236 0.00281 0.00757 -0.01346 -0.01233 211 15 H 1S 0.00361 0.02392 0.00634 -0.01447 -0.02983 212 2S -0.00360 0.01067 0.00980 -0.01827 -0.02989 213 16 H 1S 0.00028 0.00119 -0.03006 0.06318 0.04523 214 2S 0.00282 0.00653 -0.00297 0.01039 0.00105 215 17 H 1S 0.00148 0.00331 -0.00369 0.00887 0.01393 216 2S 0.00058 -0.00219 -0.00745 0.01488 0.01622 217 18 H 1S 0.00309 -0.00360 0.00003 0.00053 0.00379 218 2S 0.00406 -0.00249 0.00045 -0.00166 0.00455 176 177 178 179 180 176 4PX 0.28215 177 4PY 0.00642 0.24252 178 4PZ -0.00398 0.00441 0.29254 179 5PX 0.01005 0.00795 -0.01221 0.01765 180 5PY 0.00867 0.08646 0.00054 0.00287 0.03233 181 5PZ -0.03087 -0.00517 0.02005 -0.00209 -0.00183 182 11 C 1S 0.02477 0.00339 0.04283 -0.01137 0.00049 183 2S -0.05217 -0.00647 -0.08677 0.01858 -0.00097 184 3S -0.02645 0.00200 -0.06844 0.01936 0.00204 185 4PX -0.04487 -0.01197 -0.09675 0.00510 -0.00341 186 4PY 0.00299 0.16365 -0.02447 0.00264 0.05226 187 4PZ -0.10331 -0.03426 -0.15225 -0.01912 -0.01215 188 5PX 0.00609 -0.00546 0.01362 -0.00668 -0.00244 189 5PY 0.00059 0.05195 0.00084 0.00229 0.01658 190 5PZ -0.03877 -0.00170 0.01146 0.00883 -0.00192 191 12 C 1S -0.00140 -0.00042 -0.00935 -0.01402 0.00081 192 2S 0.00373 0.00105 0.02284 0.01877 -0.00136 193 3S -0.02013 0.00239 0.03467 0.02238 -0.00109 194 4PX 0.01141 -0.00149 -0.00816 0.01899 -0.00275 195 4PY -0.00073 -0.00650 0.00546 0.00289 -0.01437 196 4PZ 0.00755 0.00337 0.03363 0.03133 0.00473 197 5PX 0.01738 -0.00499 -0.03708 0.00156 -0.00104 198 5PY -0.00412 -0.01250 0.00163 -0.00031 -0.00875 199 5PZ -0.02632 0.00052 -0.00239 -0.00195 0.00004 200 13 C 1S 0.00296 -0.00155 -0.00440 -0.00769 -0.00087 201 2S -0.01021 0.00374 0.00962 0.01034 0.00255 202 3S 0.00903 0.00098 0.04919 0.01283 0.00215 203 4PX -0.01432 -0.00212 -0.02070 -0.01824 0.00321 204 4PY -0.01501 -0.09941 0.00389 -0.00093 -0.04727 205 4PZ -0.01901 0.01019 0.00426 0.00984 0.01172 206 5PX 0.01025 -0.00676 0.00214 0.00448 -0.00138 207 5PY -0.00497 -0.04534 0.00235 -0.00086 -0.01970 208 5PZ 0.02757 0.00626 0.00895 0.00692 0.00413 209 14 H 1S 0.02129 0.00003 0.00937 0.00704 0.00056 210 2S 0.04295 -0.00044 0.02677 0.00093 -0.00016 211 15 H 1S -0.02524 0.00628 -0.01299 -0.00246 0.00079 212 2S -0.04659 -0.00479 -0.02005 0.00194 -0.00126 213 16 H 1S -0.07233 -0.00135 0.13281 -0.01360 -0.00090 214 2S -0.05811 0.01040 0.11140 -0.00571 0.00226 215 17 H 1S -0.01000 -0.00269 -0.01695 -0.01205 -0.00185 216 2S -0.01907 -0.00608 -0.03982 -0.01582 -0.00225 217 18 H 1S -0.00323 0.00023 -0.00190 -0.00808 -0.00140 218 2S 0.00079 0.00445 -0.00147 -0.01025 0.00066 181 182 183 184 185 181 5PZ 0.01691 182 11 C 1S -0.00404 1.03948 183 2S -0.00092 -0.07495 0.18865 184 3S 0.00095 -0.08385 0.13241 0.10275 185 4PX 0.01487 0.00119 -0.00685 0.00493 0.29943 186 4PY -0.00652 0.00131 -0.00272 -0.00211 -0.00269 187 4PZ 0.01221 -0.00103 0.00190 -0.00964 0.00174 188 5PX 0.00402 0.01766 -0.04370 -0.03106 0.04259 189 5PY 0.00044 0.00081 -0.00210 -0.00035 -0.00302 190 5PZ 0.00334 0.00154 -0.00329 -0.00257 -0.00500 191 12 C 1S -0.00466 0.00932 -0.01784 -0.00891 -0.02457 192 2S 0.00741 -0.01790 0.03230 0.02315 0.05009 193 3S 0.00921 -0.00954 0.02302 0.01999 0.04618 194 4PX 0.01926 0.02411 -0.05117 -0.03794 -0.04985 195 4PY -0.01496 -0.00466 0.00984 -0.00290 0.00512 196 4PZ 0.00654 -0.04035 0.08253 0.07132 0.09332 197 5PX 0.00116 -0.01253 0.02124 0.01850 0.01076 198 5PY -0.00410 0.00005 0.00125 -0.00327 -0.00374 199 5PZ 0.00725 0.00239 0.00593 0.00158 -0.01025 200 13 C 1S -0.00309 -0.00180 0.00342 0.00774 0.00744 201 2S 0.00360 0.00312 -0.00728 -0.01251 -0.01761 202 3S -0.00369 0.01019 -0.01817 -0.01465 -0.04037 203 4PX -0.02025 -0.00942 0.02388 0.01981 0.03252 204 4PY -0.02544 -0.00046 0.00165 -0.01866 0.00101 205 4PZ -0.02393 0.00272 -0.00680 -0.01810 -0.00128 206 5PX -0.00133 -0.00615 0.00835 0.01058 0.02328 207 5PY -0.00666 -0.00072 0.00123 -0.00483 0.00194 208 5PZ -0.00756 -0.00468 0.00478 0.00758 0.01330 209 14 H 1S -0.00902 -0.03287 0.07017 0.04541 -0.15377 210 2S -0.00616 0.00027 0.00229 -0.00231 -0.11085 211 15 H 1S -0.00591 -0.00346 0.00850 0.01092 0.00947 212 2S -0.00176 -0.00458 0.01085 0.01182 0.01867 213 16 H 1S 0.02470 0.00582 -0.01332 -0.01923 0.00192 214 2S 0.01087 0.00686 -0.01213 -0.01618 -0.00472 215 17 H 1S -0.00527 0.00560 -0.01332 -0.01508 0.00193 216 2S -0.00353 0.00527 -0.00812 -0.01212 -0.00379 217 18 H 1S 0.00689 -0.00369 0.00907 0.00871 0.01028 218 2S 0.00218 -0.00513 0.01090 0.00852 0.01939 186 187 188 189 190 186 4PY 0.23117 187 4PZ 0.00048 0.28559 188 5PX -0.00587 -0.00307 0.02022 189 5PY 0.07379 -0.00856 -0.00159 0.02494 190 5PZ -0.01222 0.00500 0.00088 -0.00192 0.02207 191 12 C 1S 0.00519 0.04103 -0.00239 -0.00215 -0.01636 192 2S -0.01110 -0.08528 0.01262 0.00283 0.02196 193 3S -0.00727 -0.06439 0.00761 0.00347 0.02552 194 4PX 0.01452 0.10071 0.00643 0.00980 0.03979 195 4PY 0.14861 -0.03859 -0.00336 0.04635 -0.00809 196 4PZ -0.03404 -0.15300 -0.01060 -0.00538 0.00729 197 5PX 0.00711 0.02413 -0.00698 0.00091 -0.01156 198 5PY 0.04912 -0.00612 -0.00155 0.01557 -0.00241 199 5PZ -0.00604 0.02019 -0.00374 -0.00125 0.00447 200 13 C 1S -0.00096 -0.00429 -0.00534 -0.00257 -0.01900 201 2S 0.00222 0.01241 0.00678 0.00370 0.02816 202 3S -0.00496 -0.02616 0.00334 0.00139 0.02429 203 4PX -0.00362 -0.02244 -0.01003 -0.00902 -0.03815 204 4PY 0.00366 0.00146 0.00304 -0.00655 0.00582 205 4PZ 0.00265 0.01096 -0.00746 -0.00029 0.02327 206 5PX -0.00287 -0.01467 0.00198 -0.00112 -0.00265 207 5PY -0.00683 0.00006 0.00129 -0.00427 0.00109 208 5PZ 0.00465 -0.03500 -0.00179 0.00145 -0.00389 209 14 H 1S -0.00284 0.00014 -0.03735 -0.00014 0.00119 210 2S -0.00032 0.00034 -0.01366 0.00093 0.00178 211 15 H 1S -0.00015 0.01587 0.00457 -0.00025 0.01070 212 2S -0.00944 0.02344 0.00183 -0.00243 0.01442 213 16 H 1S -0.00707 -0.02380 0.00848 0.00025 0.00486 214 2S -0.00325 -0.05324 0.00518 0.00107 0.01038 215 17 H 1S 0.00267 0.02447 0.00955 -0.00107 -0.00374 216 2S 0.00369 0.05928 0.00353 -0.00219 -0.00855 217 18 H 1S -0.00405 -0.01603 0.00476 -0.00161 -0.01066 218 2S -0.00230 -0.03050 0.00348 -0.00174 -0.01531 191 192 193 194 195 191 12 C 1S 1.03938 192 2S -0.07442 0.18742 193 3S -0.08996 0.14258 0.12662 194 4PX 0.00027 -0.00385 0.01256 0.28497 195 4PY 0.00020 -0.00124 0.00288 0.00120 0.24482 196 4PZ 0.00134 -0.00642 0.01172 0.00647 0.00448 197 5PX 0.00955 -0.02167 -0.01502 0.00620 0.00408 198 5PY 0.00117 -0.00360 -0.00181 0.00490 0.08776 199 5PZ 0.01074 -0.03044 -0.02445 0.03691 -0.01032 200 13 C 1S 0.00953 -0.01872 -0.00567 -0.04845 0.00010 201 2S -0.01908 0.03420 0.01833 0.10145 -0.00091 202 3S -0.00139 0.01200 0.00783 0.05827 0.00339 203 4PX 0.04829 -0.09682 -0.08720 -0.21562 0.00036 204 4PY 0.00066 -0.00183 0.00298 0.00128 0.16875 205 4PZ -0.00092 0.00137 0.01830 -0.00383 -0.01297 206 5PX -0.00586 0.00226 0.00879 -0.01580 0.00531 207 5PY 0.00023 -0.00004 0.00137 -0.00249 0.05380 208 5PZ -0.00502 0.01489 0.01826 -0.03515 0.00489 209 14 H 1S 0.00581 -0.01401 -0.01559 0.02239 -0.00080 210 2S 0.00578 -0.00968 -0.01228 0.04536 0.00026 211 15 H 1S -0.00005 0.00064 0.00573 -0.00320 -0.00608 212 2S 0.00039 -0.00151 0.00672 -0.00400 -0.01567 213 16 H 1S -0.00417 0.00963 0.01946 -0.01151 0.00323 214 2S -0.00605 0.01250 0.02005 -0.01892 0.01344 215 17 H 1S -0.03288 0.07025 0.04282 -0.07278 -0.01122 216 2S -0.00071 0.00421 -0.00852 -0.04561 -0.01221 217 18 H 1S 0.00677 -0.01571 -0.02903 -0.02460 0.00059 218 2S 0.00688 -0.01170 -0.02379 -0.05483 0.00210 196 197 198 199 200 196 4PZ 0.29355 197 5PX 0.01054 0.01882 198 5PY -0.00532 0.00152 0.03268 199 5PZ 0.02847 0.00252 -0.00230 0.02177 200 13 C 1S -0.00309 0.01987 -0.00111 -0.01108 1.03880 201 2S 0.00675 -0.02383 0.00172 0.02022 -0.07601 202 3S 0.02020 -0.02688 0.00204 0.00851 -0.08651 203 4PX -0.00359 0.00078 -0.00114 -0.00868 0.00172 204 4PY -0.01388 -0.00522 0.05992 -0.01160 0.00060 205 4PZ 0.01344 -0.01959 -0.00478 -0.01814 0.00627 206 5PX 0.02203 0.00253 0.00058 -0.00671 0.00123 207 5PY -0.00410 -0.00093 0.01983 -0.00409 0.00152 208 5PZ 0.01524 0.00116 -0.00042 -0.01797 0.01967 209 14 H 1S -0.01050 0.00505 0.00169 0.00809 -0.00368 210 2S -0.02938 -0.00112 0.00193 0.00387 -0.00736 211 15 H 1S 0.00270 -0.00731 -0.00360 -0.00351 -0.00486 212 2S 0.00781 -0.00837 -0.00530 -0.00088 -0.00553 213 16 H 1S 0.01929 -0.01269 0.00112 0.00515 -0.00080 214 2S 0.03662 -0.01811 0.00344 0.00360 -0.00208 215 17 H 1S -0.13487 -0.01398 -0.00317 -0.03289 0.00670 216 2S -0.10124 -0.00256 -0.00223 -0.01186 0.00809 217 18 H 1S 0.01275 -0.00173 0.00032 0.01656 -0.03422 218 2S 0.01760 0.00083 -0.00026 0.00688 -0.00163 201 202 203 204 205 201 2S 0.19455 202 3S 0.14697 0.13854 203 4PX -0.00079 0.02519 0.29199 204 4PY -0.00207 0.00661 -0.00235 0.24504 205 4PZ -0.01275 0.02033 -0.02195 0.00045 0.28426 206 5PX 0.00802 0.01376 0.02633 0.00363 -0.00019 207 5PY -0.00305 0.00047 0.00089 0.07823 -0.00301 208 5PZ -0.03841 -0.01597 0.00255 0.00009 0.05162 209 14 H 1S 0.00873 0.01499 -0.02077 -0.00025 -0.00062 210 2S 0.01408 0.01805 -0.04036 0.00383 -0.00247 211 15 H 1S 0.01249 0.01742 0.01274 0.00030 0.02272 212 2S 0.01705 0.02190 0.01687 -0.01217 0.04525 213 16 H 1S 0.00222 0.00907 -0.00128 0.00427 0.00069 214 2S 0.00567 0.01691 0.00292 0.01909 0.01625 215 17 H 1S -0.01615 -0.02054 0.01853 0.00167 0.01011 216 2S -0.01522 -0.02215 0.03325 -0.00302 0.00210 217 18 H 1S 0.07334 0.04811 0.08606 -0.00778 -0.12858 218 2S 0.00787 -0.00038 0.06512 -0.00484 -0.07979 206 207 208 209 210 206 5PX 0.01720 207 5PY 0.00209 0.02638 208 5PZ 0.00775 0.00018 0.02804 209 14 H 1S -0.00866 -0.00063 -0.00432 0.10495 210 2S -0.00814 0.00053 -0.00501 0.06025 0.04788 211 15 H 1S 0.01023 -0.00021 0.00031 -0.00494 -0.00685 212 2S 0.00945 -0.00332 0.00287 -0.00844 -0.01180 213 16 H 1S 0.00282 0.00213 -0.00161 -0.01390 -0.00890 214 2S 0.00150 0.00534 0.00210 -0.00872 -0.00641 215 17 H 1S -0.00467 0.00121 0.00875 -0.01251 -0.00617 216 2S -0.00704 -0.00043 -0.00342 -0.00565 -0.00385 217 18 H 1S 0.00829 -0.00169 -0.03615 -0.00519 -0.00725 218 2S 0.00227 -0.00083 -0.01528 -0.00926 -0.01157 211 212 213 214 215 211 15 H 1S 0.10624 212 2S 0.06352 0.05158 213 16 H 1S -0.00953 -0.00662 0.10084 214 2S -0.00497 -0.00173 0.07068 0.06202 215 17 H 1S 0.00257 0.00175 -0.00514 -0.00991 0.10475 216 2S 0.00042 0.00207 -0.01063 -0.01649 0.06032 217 18 H 1S -0.00314 -0.00876 0.00295 0.00023 -0.01137 218 2S -0.00948 -0.01245 0.00309 0.00348 -0.00230 216 217 218 216 2S 0.04823 217 18 H 1S -0.00018 0.10615 218 2S 0.00389 0.05948 0.04555 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.96870 2 2S 0.00767 0.33987 3 3S -0.00027 0.02047 0.13377 4 4PX 0.00000 0.00000 0.00000 2.02570 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00842 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00627 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00505 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00018 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00028 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00009 -0.00012 0.00000 0.00000 24 2S 0.00013 0.03505 -0.00291 -0.00206 0.00000 25 3S 0.00016 -0.02577 -0.04161 0.00071 0.00000 26 4PX 0.00000 -0.00246 0.00115 0.00001 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 29 5PX 0.00294 0.03059 -0.00759 -0.00141 0.00000 30 5PY 0.00000 0.00002 0.00002 0.00000 -0.00041 31 5PZ 0.00000 0.00003 -0.00005 -0.00001 0.00000 32 6PX 0.00261 0.03155 -0.02401 0.00000 0.00000 33 6PY 0.00001 -0.00005 -0.00004 0.00000 -0.00029 34 6PZ 0.00000 -0.00026 -0.00019 0.00001 0.00000 35 7D 0 0.00000 0.00038 0.00021 -0.00002 0.00000 36 7D+1 0.00000 0.00003 0.00001 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00292 0.00056 -0.00011 0.00000 39 7D-2 0.00000 0.00001 0.00000 0.00000 -0.00001 40 8D 0 0.00011 0.00070 0.00041 -0.00024 0.00000 41 8D+1 0.00001 0.00003 0.00002 -0.00001 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00043 0.00442 0.00127 -0.00084 0.00000 44 8D-2 0.00000 0.00001 0.00000 0.00000 -0.00008 45 3 Ag 1S 0.00000 0.00011 -0.00011 0.00000 0.00000 46 2S 0.00012 0.04941 -0.00487 -0.00083 -0.00191 47 3S -0.00013 0.01616 -0.02674 -0.00004 -0.00035 48 4PX 0.00000 -0.00020 0.00010 0.00000 0.00000 49 4PY 0.00000 -0.00111 0.00013 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00055 0.00499 -0.00185 0.00000 0.00013 52 5PY 0.00091 0.01109 -0.00455 -0.00006 0.00064 53 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 54 6PX -0.00041 0.00024 -0.00057 -0.00003 -0.00016 55 6PY -0.00058 -0.00371 -0.00592 0.00007 0.00000 56 6PZ 0.00001 -0.00007 -0.00001 0.00000 0.00000 57 7D 0 0.00000 0.00036 0.00045 0.00000 -0.00002 58 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 59 7D-1 0.00000 0.00001 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00026 0.00019 -0.00001 -0.00001 61 7D-2 0.00000 0.00099 0.00097 0.00000 -0.00005 62 8D 0 0.00006 0.00063 0.00100 -0.00004 -0.00016 63 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 64 8D-1 0.00000 0.00001 0.00001 0.00000 0.00000 65 8D+2 0.00007 0.00026 0.00043 -0.00013 -0.00009 66 8D-2 0.00015 0.00154 0.00222 -0.00003 -0.00040 67 4 Ag 1S 0.00000 0.00000 0.00011 0.00000 0.00000 68 2S 0.00000 -0.00069 0.00068 0.00000 0.00000 69 3S 0.00004 0.00022 0.00203 0.00000 0.00007 70 4PX 0.00000 -0.00001 0.00009 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00001 0.00230 -0.00028 -0.00003 -0.00002 74 5PY 0.00000 -0.00042 -0.00022 0.00000 0.00000 75 5PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 76 6PX -0.00014 0.00034 0.00182 -0.00002 -0.00008 77 6PY 0.00011 0.00190 0.00093 -0.00004 0.00000 78 6PZ 0.00000 -0.00010 0.00003 0.00000 0.00000 79 7D 0 0.00000 0.00000 -0.00006 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00002 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000 83 7D-2 0.00000 -0.00001 -0.00001 0.00000 0.00000 84 8D 0 0.00000 -0.00003 -0.00016 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00007 0.00000 0.00000 86 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 87 8D+2 0.00000 -0.00005 -0.00006 0.00000 0.00000 88 8D-2 0.00000 -0.00008 -0.00006 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00016 0.00000 0.00000 90 2S 0.00000 -0.00093 0.00142 0.00000 0.00000 91 3S 0.00004 0.00011 -0.00031 0.00002 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00050 0.00086 -0.00001 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 98 6PX 0.00013 0.00484 -0.00091 -0.00006 0.00000 99 6PY 0.00000 0.00000 0.00003 0.00000 -0.00003 100 6PZ 0.00000 -0.00007 0.00009 0.00000 0.00000 101 7D 0 0.00000 0.00000 -0.00006 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 -0.00002 -0.00017 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 -0.00006 0.00003 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00009 0.00000 0.00000 112 2S 0.00000 -0.00063 0.00202 0.00000 0.00000 113 3S 0.00005 0.00063 0.00263 0.00000 0.00007 114 4PX 0.00000 -0.00001 0.00008 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00002 0.00227 0.00000 -0.00003 -0.00002 118 5PY 0.00000 -0.00054 -0.00027 0.00000 0.00000 119 5PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 120 6PX -0.00013 -0.00007 0.00452 -0.00004 -0.00007 121 6PY 0.00010 0.00203 -0.00028 -0.00002 0.00000 122 6PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 -0.00005 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 -0.00001 -0.00003 0.00000 0.00000 127 7D-2 0.00000 -0.00001 0.00002 0.00000 0.00000 128 8D 0 0.00000 -0.00003 -0.00014 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00004 0.00000 0.00000 130 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 131 8D+2 0.00000 -0.00006 -0.00008 0.00000 0.00000 132 8D-2 0.00000 -0.00007 0.00004 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00007 -0.00101 0.00000 0.00000 134 2S 0.00007 0.04067 -0.00017 -0.00073 -0.00157 135 3S -0.00045 0.01329 -0.01932 0.00001 -0.00045 136 4PX 0.00000 -0.00018 0.00009 0.00000 0.00000 137 4PY 0.00000 -0.00083 0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00046 0.00482 -0.00183 0.00001 0.00015 140 5PY 0.00052 0.00920 -0.00294 -0.00003 0.00057 141 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 142 6PX -0.00033 -0.00237 0.00120 0.00000 -0.00015 143 6PY -0.00057 -0.00327 -0.00308 0.00006 0.00000 144 6PZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 145 7D 0 0.00000 0.00026 0.00040 0.00000 -0.00001 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00010 0.00001 -0.00001 0.00000 149 7D-2 0.00000 0.00083 0.00093 0.00000 -0.00003 150 8D 0 0.00004 0.00050 0.00089 -0.00002 -0.00010 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00004 -0.00004 0.00002 -0.00006 -0.00003 154 8D-2 0.00012 0.00134 0.00217 -0.00002 -0.00025 155 8 N 1S 0.00000 -0.00042 -0.00030 0.00000 0.00000 156 2S -0.00002 0.00539 0.00320 -0.00025 0.00000 157 3S -0.00007 0.01114 0.00047 -0.00287 0.00000 158 4PX -0.00005 0.01671 -0.00480 -0.00188 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00070 0.01481 -0.00554 -0.00941 0.00000 162 5PY 0.00000 0.00000 0.00001 0.00000 -0.00025 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00004 -0.00014 0.00000 0.00000 165 2S 0.00000 -0.00085 0.00169 0.00000 0.00000 166 3S -0.00001 -0.00376 0.00336 0.00005 0.00000 167 4PX 0.00000 -0.00181 -0.00011 0.00001 0.00000 168 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4PZ 0.00000 -0.00040 0.00129 0.00001 0.00000 170 5PX 0.00007 0.00447 -0.00227 0.00042 0.00000 171 5PY 0.00000 -0.00002 0.00002 0.00000 0.00001 172 5PZ -0.00002 0.00071 0.00015 -0.00010 0.00000 173 10 C 1S 0.00000 0.00000 0.00005 0.00000 0.00000 174 2S 0.00000 0.00002 -0.00049 0.00000 0.00000 175 3S 0.00000 0.00055 -0.00171 0.00000 0.00000 176 4PX 0.00000 0.00015 0.00036 0.00000 0.00000 177 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00020 0.00000 0.00000 179 5PX 0.00000 0.00094 -0.00099 -0.00003 0.00000 180 5PY 0.00000 0.00001 -0.00002 0.00000 0.00000 181 5PZ 0.00000 -0.00005 0.00036 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 183 2S 0.00000 0.00000 0.00006 0.00000 0.00000 184 3S 0.00000 -0.00002 -0.00034 0.00000 0.00000 185 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00012 0.00005 0.00001 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00005 0.00000 0.00000 192 2S 0.00000 0.00002 -0.00049 0.00000 0.00000 193 3S 0.00000 0.00058 -0.00207 0.00000 0.00000 194 4PX 0.00000 0.00015 -0.00005 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 197 5PX 0.00001 0.00114 -0.00061 -0.00003 0.00000 198 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 199 5PZ 0.00000 0.00002 0.00025 0.00001 0.00000 200 13 C 1S 0.00000 0.00004 -0.00015 0.00000 0.00000 201 2S 0.00000 -0.00088 0.00124 0.00000 0.00000 202 3S -0.00002 -0.00495 0.00099 0.00003 0.00000 203 4PX 0.00000 -0.00185 0.00045 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 -0.00039 0.00097 0.00001 0.00000 206 5PX 0.00012 0.00602 -0.00272 0.00039 0.00000 207 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 208 5PZ -0.00002 0.00010 -0.00005 -0.00023 0.00000 209 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 210 2S 0.00000 0.00000 0.00006 0.00000 0.00000 211 15 H 1S 0.00000 -0.00038 -0.00082 0.00000 0.00000 212 2S 0.00000 -0.00138 -0.00082 0.00004 0.00000 213 16 H 1S 0.00000 0.00000 -0.00016 0.00000 0.00000 214 2S 0.00000 -0.00002 -0.00025 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 216 2S 0.00000 -0.00001 0.00004 0.00000 0.00000 217 18 H 1S 0.00000 -0.00041 -0.00033 0.00000 0.00000 218 2S 0.00000 -0.00188 0.00079 0.00003 0.00000 6 7 8 9 10 6 4PZ 1.99666 7 5PX 0.00000 0.03359 8 5PY 0.00000 0.00000 0.05935 9 5PZ 0.00160 0.00000 0.00000 0.00623 10 6PX 0.00000 0.00118 0.00000 0.00000 0.02488 11 6PY 0.00000 0.00000 0.00203 0.00000 0.00000 12 6PZ -0.00021 0.00000 0.00000 0.00084 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00100 0.00000 0.00000 0.00000 24 2S 0.00000 0.01677 0.00002 0.00003 0.00045 25 3S 0.00000 -0.00787 -0.00001 -0.00004 -0.01739 26 4PX 0.00000 0.00000 0.00000 0.00001 0.00006 27 4PY 0.00000 0.00000 -0.00039 0.00000 0.00000 28 4PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 29 5PX -0.00001 0.00794 -0.00001 0.00004 -0.00002 30 5PY 0.00000 0.00001 0.00628 0.00000 0.00000 31 5PZ -0.00002 0.00004 0.00000 0.00037 -0.00002 32 6PX 0.00000 0.00001 0.00000 0.00005 0.00532 33 6PY 0.00000 0.00000 -0.00038 0.00000 -0.00003 34 6PZ -0.00001 -0.00007 0.00000 0.00001 -0.00006 35 7D 0 0.00000 0.00044 0.00000 0.00003 -0.00003 36 7D+1 -0.00001 0.00003 0.00000 0.00135 0.00000 37 7D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 38 7D+2 0.00000 0.00191 -0.00001 0.00003 0.00001 39 7D-2 0.00000 0.00001 0.00024 0.00000 0.00000 40 8D 0 0.00000 0.00063 0.00000 0.00005 -0.00007 41 8D+1 -0.00011 0.00005 0.00000 0.00281 0.00000 42 8D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 43 8D+2 -0.00001 0.00240 -0.00001 0.00005 0.00003 44 8D-2 0.00000 0.00001 0.00017 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00032 0.00206 0.00000 -0.00003 46 2S 0.00000 0.00765 0.03442 0.00003 -0.00106 47 3S 0.00000 -0.00011 0.01089 -0.00001 -0.00234 48 4PX 0.00000 0.00000 0.00014 0.00000 -0.00008 49 4PY 0.00000 -0.00018 0.00041 0.00000 0.00003 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00035 0.00210 0.00001 0.00131 52 5PY 0.00000 0.00088 -0.00282 -0.00001 -0.00075 53 5PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 54 6PX 0.00000 0.00076 0.00097 0.00001 -0.00758 55 6PY 0.00000 -0.00096 0.00056 0.00000 0.00059 56 6PZ 0.00003 -0.00001 -0.00002 -0.00043 -0.00001 57 7D 0 0.00000 0.00018 0.00077 0.00001 -0.00001 58 7D+1 0.00000 0.00000 0.00001 0.00033 0.00000 59 7D-1 0.00000 0.00001 0.00001 0.00110 0.00000 60 7D+2 0.00000 0.00135 0.00014 0.00000 -0.00010 61 7D-2 0.00000 -0.00015 0.00254 0.00001 -0.00012 62 8D 0 0.00000 0.00023 0.00102 0.00002 -0.00001 63 8D+1 -0.00002 0.00000 0.00002 0.00069 0.00000 64 8D-1 -0.00008 0.00001 0.00001 0.00235 0.00000 65 8D+2 0.00000 0.00248 -0.00013 0.00001 -0.00024 66 8D-2 0.00000 -0.00069 0.00364 0.00001 -0.00030 67 4 Ag 1S 0.00000 0.00002 0.00000 0.00000 0.00013 68 2S 0.00000 -0.00061 -0.00009 0.00000 0.00194 69 3S 0.00000 -0.00039 -0.00217 0.00000 0.00188 70 4PX 0.00000 -0.00001 -0.00002 0.00000 0.00005 71 4PY 0.00000 0.00001 0.00000 0.00000 -0.00003 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00102 0.00190 -0.00001 0.00010 74 5PY 0.00000 -0.00036 0.00003 0.00000 0.00064 75 5PZ 0.00000 -0.00001 0.00002 -0.00003 0.00002 76 6PX 0.00000 0.00026 0.00116 -0.00001 0.00122 77 6PY 0.00000 0.00045 -0.00004 0.00000 -0.00102 78 6PZ 0.00000 -0.00003 -0.00002 0.00003 0.00000 79 7D 0 0.00000 0.00001 -0.00001 0.00000 -0.00003 80 7D+1 0.00000 0.00001 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000 83 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00004 -0.00003 0.00000 -0.00006 85 8D+1 0.00000 0.00002 0.00000 -0.00001 0.00001 86 8D-1 0.00000 0.00001 0.00000 -0.00001 0.00000 87 8D+2 0.00000 -0.00005 -0.00003 0.00000 -0.00001 88 8D-2 0.00000 0.00000 -0.00002 0.00000 -0.00001 89 5 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00024 90 2S 0.00000 -0.00089 0.00000 0.00000 0.00528 91 3S 0.00000 0.00024 0.00000 0.00001 -0.00032 92 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00075 0.00000 0.00000 0.00046 96 5PY 0.00000 0.00000 -0.00018 0.00000 0.00002 97 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 98 6PX 0.00000 0.00099 0.00000 0.00001 -0.00141 99 6PY 0.00000 0.00001 0.00058 0.00000 -0.00002 100 6PZ 0.00000 0.00000 0.00000 0.00003 0.00006 101 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00004 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00001 0.00000 0.00000 -0.00006 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00008 107 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00002 0.00000 0.00000 -0.00012 110 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00002 0.00000 0.00000 0.00014 112 2S 0.00000 -0.00071 0.00011 0.00000 0.00666 113 3S 0.00000 -0.00039 -0.00169 -0.00002 0.00721 114 4PX 0.00000 -0.00001 -0.00002 0.00000 0.00006 115 4PY 0.00000 0.00001 0.00000 0.00000 -0.00004 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00090 0.00208 0.00000 -0.00029 118 5PY 0.00000 -0.00044 -0.00007 0.00000 0.00060 119 5PZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 120 6PX 0.00000 0.00061 0.00114 0.00001 0.00051 121 6PY 0.00000 0.00024 -0.00003 0.00000 -0.00073 122 6PZ 0.00000 -0.00003 -0.00002 0.00005 0.00002 123 7D 0 0.00000 0.00002 -0.00001 0.00000 -0.00001 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000 127 7D-2 0.00000 0.00002 0.00000 0.00000 -0.00001 128 8D 0 0.00000 0.00005 -0.00002 0.00000 -0.00001 129 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00001 130 8D-1 0.00000 0.00001 0.00000 -0.00001 -0.00001 131 8D+2 0.00000 -0.00006 -0.00006 0.00000 0.00000 132 8D-2 0.00000 0.00004 -0.00001 0.00000 -0.00001 133 7 Ag 1S 0.00000 0.00036 0.00150 0.00000 -0.00028 134 2S 0.00000 0.00699 0.03330 0.00000 -0.00255 135 3S 0.00000 -0.00026 0.01280 -0.00002 -0.00550 136 4PX 0.00000 0.00001 0.00014 0.00000 -0.00008 137 4PY 0.00000 -0.00016 0.00037 0.00000 0.00004 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX 0.00000 -0.00019 0.00225 0.00000 0.00227 140 5PY 0.00000 0.00100 -0.00303 0.00000 -0.00046 141 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000 142 6PX 0.00000 0.00043 0.00090 0.00000 -0.00315 143 6PY 0.00000 -0.00074 0.00048 0.00000 0.00030 144 6PZ 0.00004 0.00000 -0.00001 -0.00044 0.00000 145 7D 0 0.00000 0.00018 0.00070 0.00000 -0.00001 146 7D+1 0.00000 0.00000 0.00000 0.00034 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00081 0.00000 148 7D+2 0.00000 0.00099 0.00003 0.00000 -0.00021 149 7D-2 0.00000 0.00011 0.00239 0.00000 -0.00007 150 8D 0 0.00000 0.00024 0.00101 0.00000 -0.00002 151 8D+1 -0.00002 0.00000 0.00001 0.00073 0.00000 152 8D-1 -0.00005 0.00000 0.00000 0.00179 0.00000 153 8D+2 0.00000 0.00181 -0.00018 0.00000 -0.00049 154 8D-2 0.00000 -0.00024 0.00354 0.00000 -0.00018 155 8 N 1S 0.00000 -0.00097 0.00000 0.00000 0.00041 156 2S 0.00000 0.01042 0.00001 0.00000 -0.00451 157 3S 0.00000 0.02595 0.00002 0.00000 -0.00446 158 4PX 0.00000 0.01151 0.00001 0.00000 -0.00025 159 4PY 0.00000 0.00001 0.00155 0.00000 0.00000 160 4PZ -0.00001 0.00000 0.00000 0.00141 0.00000 161 5PX 0.00000 0.01547 -0.00001 0.00000 -0.00030 162 5PY 0.00000 0.00002 0.00378 0.00000 0.00000 163 5PZ 0.00019 0.00000 0.00000 -0.00057 0.00000 164 9 C 1S 0.00000 0.00002 0.00000 -0.00001 0.00038 165 2S 0.00000 -0.00052 -0.00002 0.00010 -0.00270 166 3S -0.00003 -0.00064 -0.00005 0.00055 -0.00099 167 4PX 0.00000 0.00095 0.00001 0.00096 0.00052 168 4PY 0.00000 0.00000 -0.00050 0.00000 -0.00002 169 4PZ 0.00000 -0.00147 0.00001 -0.00003 -0.00093 170 5PX 0.00001 -0.00064 0.00005 0.00049 0.00043 171 5PY 0.00000 -0.00002 -0.00164 0.00000 -0.00001 172 5PZ 0.00000 -0.00006 -0.00001 -0.00017 -0.00014 173 10 C 1S 0.00000 0.00001 0.00000 0.00000 0.00010 174 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00068 175 3S 0.00000 0.00026 -0.00001 -0.00007 0.00065 176 4PX 0.00000 0.00012 0.00000 -0.00007 -0.00132 177 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 178 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00082 179 5PX 0.00000 0.00149 -0.00001 -0.00004 -0.00092 180 5PY 0.00000 0.00001 -0.00016 0.00000 0.00005 181 5PZ 0.00000 -0.00007 -0.00001 0.00003 -0.00058 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00024 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00199 184 3S 0.00000 0.00022 0.00000 0.00000 -0.00237 185 4PX 0.00000 0.00002 0.00000 0.00000 -0.00144 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00063 0.00000 0.00000 0.00030 189 5PY 0.00000 0.00000 0.00011 0.00000 -0.00001 190 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 191 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00012 192 2S 0.00000 -0.00005 0.00000 -0.00002 -0.00082 193 3S 0.00000 0.00016 0.00000 -0.00007 0.00070 194 4PX 0.00000 0.00013 0.00000 -0.00008 -0.00056 195 4PY 0.00000 0.00000 -0.00003 0.00000 0.00001 196 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 197 5PX 0.00000 0.00124 0.00001 -0.00002 -0.00074 198 5PY 0.00000 0.00000 -0.00025 0.00000 0.00002 199 5PZ 0.00000 -0.00009 0.00000 0.00003 -0.00032 200 13 C 1S 0.00000 0.00002 0.00000 -0.00001 0.00047 201 2S 0.00000 -0.00051 -0.00001 0.00009 -0.00308 202 3S -0.00003 -0.00007 -0.00004 0.00050 -0.00212 203 4PX 0.00000 0.00131 0.00002 0.00101 0.00022 204 4PY 0.00000 0.00000 -0.00033 0.00000 0.00002 205 4PZ 0.00000 -0.00173 0.00000 -0.00006 -0.00121 206 5PX 0.00001 -0.00071 -0.00001 0.00042 0.00021 207 5PY 0.00000 0.00000 -0.00093 0.00000 0.00003 208 5PZ 0.00000 -0.00008 0.00000 -0.00023 -0.00045 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 210 2S 0.00000 -0.00001 0.00000 0.00000 0.00037 211 15 H 1S 0.00000 0.00025 0.00000 0.00019 0.00088 212 2S -0.00001 -0.00061 0.00002 0.00017 0.00054 213 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00101 214 2S 0.00000 -0.00008 0.00000 0.00000 0.00195 215 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00068 216 2S 0.00000 -0.00008 0.00000 0.00001 0.00109 217 18 H 1S 0.00000 0.00041 0.00000 0.00017 0.00102 218 2S -0.00001 -0.00049 0.00003 0.00028 0.00107 11 12 13 14 15 11 6PY 0.04500 12 6PZ 0.00000 0.00549 13 7D 0 0.00000 0.00000 1.50110 14 7D+1 0.00000 0.00000 0.00000 1.50830 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.51020 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17494 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17562 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17788 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00000 24 2S -0.00006 -0.00046 0.00053 0.00003 0.00000 25 3S 0.00004 0.00015 0.00033 0.00000 0.00000 26 4PX 0.00000 0.00001 -0.00003 0.00000 0.00000 27 4PY -0.00030 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 29 5PX 0.00000 -0.00006 0.00072 0.00010 0.00000 30 5PY 0.00226 0.00000 0.00000 0.00000 -0.00001 31 5PZ 0.00000 0.00008 0.00003 0.00141 0.00000 32 6PX 0.00000 -0.00009 0.00010 0.00000 0.00000 33 6PY -0.01110 0.00000 0.00000 0.00000 -0.00003 34 6PZ 0.00000 -0.00222 0.00000 -0.00002 0.00000 35 7D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 36 7D+1 0.00000 -0.00007 0.00000 -0.00007 0.00000 37 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 -0.00002 -0.00001 0.00000 39 7D-2 -0.00038 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 -0.00002 -0.00001 0.00000 41 8D+1 0.00000 -0.00016 -0.00001 -0.00027 0.00000 42 8D-1 0.00002 0.00000 0.00000 0.00000 -0.00003 43 8D+2 0.00001 0.00000 0.00007 -0.00001 0.00000 44 8D-2 -0.00093 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00062 0.00001 0.00000 0.00000 0.00000 46 2S -0.00553 -0.00012 0.00046 0.00000 0.00000 47 3S -0.01246 -0.00002 0.00047 0.00000 0.00001 48 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00001 0.00000 -0.00002 0.00000 0.00000 50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 51 5PX -0.00142 0.00000 0.00021 0.00000 0.00001 52 5PY 0.00065 -0.00002 0.00062 0.00000 0.00002 53 5PZ -0.00001 -0.00034 0.00001 0.00021 0.00113 54 6PX -0.00585 -0.00001 0.00001 0.00000 0.00001 55 6PY 0.00451 0.00000 -0.00004 0.00000 0.00000 56 6PZ 0.00003 -0.00149 0.00000 -0.00001 0.00010 57 7D 0 -0.00005 0.00000 -0.00003 0.00000 0.00000 58 7D+1 0.00001 0.00003 0.00000 0.00000 -0.00001 59 7D-1 0.00000 0.00016 0.00000 -0.00001 -0.00003 60 7D+2 0.00007 0.00000 -0.00002 0.00000 0.00000 61 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 62 8D 0 -0.00013 0.00001 -0.00003 0.00000 0.00000 63 8D+1 0.00002 0.00008 0.00000 0.00000 -0.00004 64 8D-1 0.00000 0.00040 0.00000 -0.00010 -0.00011 65 8D+2 0.00023 0.00000 -0.00006 0.00000 0.00000 66 8D-2 -0.00001 0.00000 0.00004 0.00000 0.00000 67 4 Ag 1S 0.00003 -0.00001 0.00000 0.00000 0.00000 68 2S 0.00400 0.00011 0.00000 0.00000 0.00000 69 3S 0.00518 0.00013 -0.00006 -0.00001 0.00000 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00059 0.00003 0.00001 0.00000 0.00000 74 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 76 6PX -0.00698 0.00002 0.00000 0.00000 -0.00002 77 6PY -0.00167 0.00001 -0.00001 0.00000 0.00000 78 6PZ 0.00008 0.00054 0.00000 0.00002 -0.00002 79 7D 0 0.00005 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00003 -0.00004 0.00000 0.00000 0.00000 81 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 82 7D+2 -0.00011 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00012 -0.00001 0.00000 0.00000 0.00000 85 8D+1 0.00009 -0.00012 0.00000 0.00000 0.00000 86 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 87 8D+2 -0.00031 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00000 90 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 91 3S 0.00003 0.00000 -0.00002 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00004 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 -0.00004 0.00000 0.00000 0.00000 96 5PY 0.00065 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 99 6PY -0.00748 0.00000 0.00000 0.00000 0.00001 100 6PZ 0.00000 -0.00012 0.00000 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 103 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 -0.00007 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 108 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 -0.00021 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 2S 0.00410 0.00008 0.00000 0.00000 0.00000 113 3S 0.00566 0.00007 -0.00006 -0.00001 0.00000 114 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00028 0.00004 0.00001 0.00000 0.00000 118 5PY -0.00007 0.00001 0.00000 0.00000 0.00000 119 5PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 120 6PX -0.00673 -0.00001 0.00001 0.00000 -0.00001 121 6PY -0.00240 0.00001 -0.00001 0.00000 0.00000 122 6PZ 0.00006 0.00055 0.00000 0.00002 -0.00002 123 7D 0 0.00004 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00002 -0.00005 0.00000 0.00000 0.00000 125 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 126 7D+2 -0.00012 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00010 -0.00001 0.00000 0.00000 0.00000 129 8D+1 0.00005 -0.00014 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 131 8D+2 -0.00032 0.00000 0.00000 0.00000 0.00000 132 8D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S -0.00031 0.00000 0.00000 0.00000 0.00000 134 2S 0.00034 -0.00010 0.00033 0.00000 0.00000 135 3S -0.00806 -0.00002 0.00040 0.00000 0.00000 136 4PX -0.00007 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00001 0.00000 -0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 139 5PX -0.00117 0.00000 0.00023 0.00000 0.00000 140 5PY 0.00024 -0.00001 0.00052 0.00000 0.00001 141 5PZ -0.00001 -0.00021 0.00000 0.00021 0.00083 142 6PX -0.00578 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00355 0.00000 -0.00003 0.00000 0.00000 144 6PZ 0.00001 -0.00133 0.00000 -0.00002 0.00008 145 7D 0 -0.00004 0.00000 -0.00002 0.00000 0.00000 146 7D+1 0.00001 0.00006 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00018 0.00000 -0.00001 -0.00001 148 7D+2 0.00006 0.00000 -0.00001 0.00000 0.00000 149 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 150 8D 0 -0.00011 0.00000 -0.00003 0.00000 0.00000 151 8D+1 0.00001 0.00015 0.00000 0.00000 -0.00002 152 8D-1 0.00000 0.00045 0.00000 -0.00007 -0.00005 153 8D+2 0.00019 0.00000 -0.00005 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00002 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00003 0.00000 -0.00007 0.00000 0.00000 157 3S -0.00005 0.00000 -0.00043 0.00000 0.00000 158 4PX -0.00001 0.00000 -0.00010 0.00000 0.00000 159 4PY 0.00201 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 -0.00163 0.00000 -0.00012 0.00000 161 5PX -0.00001 0.00000 -0.00151 0.00000 0.00000 162 5PY 0.00374 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00065 0.00000 0.00154 -0.00001 164 9 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 165 2S -0.00002 -0.00018 0.00000 0.00000 0.00000 166 3S 0.00003 -0.00142 0.00003 -0.00059 0.00000 167 4PX 0.00003 0.00019 0.00000 -0.00005 0.00000 168 4PY 0.00237 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00141 0.00000 -0.00001 0.00000 170 5PX 0.00000 -0.00041 0.00002 0.00102 0.00002 171 5PY 0.00302 -0.00001 0.00000 -0.00001 0.00007 172 5PZ 0.00002 0.00076 -0.00006 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 0.00000 0.00000 0.00000 175 3S 0.00002 -0.00032 0.00000 0.00000 0.00000 176 4PX 0.00007 -0.00019 0.00000 0.00000 0.00000 177 4PY 0.00053 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 179 5PX 0.00006 0.00018 0.00000 0.00006 0.00000 180 5PY 0.00096 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00002 -0.00008 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00014 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY -0.00016 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00042 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00003 0.00001 0.00000 0.00000 0.00000 193 3S -0.00005 -0.00047 0.00000 0.00001 0.00000 194 4PX 0.00000 -0.00019 0.00000 0.00000 0.00000 195 4PY -0.00016 0.00000 0.00000 0.00000 0.00000 196 4PZ -0.00001 0.00005 0.00000 0.00000 0.00000 197 5PX -0.00001 0.00015 0.00001 0.00007 0.00000 198 5PY -0.00054 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00001 -0.00015 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 201 2S -0.00001 -0.00041 0.00000 0.00000 0.00000 202 3S -0.00003 -0.00138 0.00002 -0.00061 0.00000 203 4PX 0.00000 0.00016 0.00000 -0.00005 0.00000 204 4PY 0.00021 0.00001 0.00000 0.00000 0.00000 205 4PZ -0.00001 0.00128 0.00000 -0.00001 0.00000 206 5PX -0.00004 -0.00065 0.00004 0.00110 0.00001 207 5PY -0.00086 0.00001 0.00000 0.00000 0.00008 208 5PZ -0.00003 0.00089 -0.00003 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00002 0.00175 0.00000 0.00000 0.00000 212 2S -0.00002 0.00409 0.00000 0.00003 0.00000 213 16 H 1S -0.00001 0.00003 0.00000 0.00000 0.00000 214 2S 0.00000 0.00008 0.00000 0.00000 0.00000 215 17 H 1S 0.00001 0.00004 0.00000 0.00000 0.00000 216 2S 0.00004 0.00013 0.00000 0.00000 0.00000 217 18 H 1S 0.00003 0.00142 0.00000 0.00000 0.00000 218 2S 0.00002 0.00329 0.00000 0.00003 0.00000 16 17 18 19 20 16 7D+2 1.47025 17 7D-2 0.00000 1.49709 18 8D 0 0.00000 0.00000 0.11398 19 8D+1 0.00000 0.00000 0.00000 0.11479 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11688 21 8D+2 0.17626 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17596 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00012 0.00001 0.00000 24 2S 0.00295 0.00000 0.00092 0.00004 0.00000 25 3S 0.00084 0.00000 0.00067 0.00000 0.00000 26 4PX -0.00013 0.00000 -0.00027 -0.00001 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 29 5PX 0.00354 0.00000 0.00107 0.00017 0.00000 30 5PY 0.00000 -0.00016 0.00000 0.00000 -0.00002 31 5PZ 0.00003 0.00000 0.00006 0.00291 0.00000 32 6PX -0.00007 0.00000 0.00029 0.00001 0.00000 33 6PY 0.00000 -0.00016 0.00000 0.00000 -0.00007 34 6PZ 0.00000 0.00000 0.00001 -0.00003 0.00000 35 7D 0 -0.00003 0.00000 -0.00005 -0.00001 0.00000 36 7D+1 -0.00001 0.00000 -0.00001 -0.00028 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 38 7D+2 -0.00017 0.00000 0.00015 -0.00001 0.00000 39 7D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 40 8D 0 0.00016 0.00000 0.00011 0.00001 0.00000 41 8D+1 0.00000 0.00000 0.00002 0.00038 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 43 8D+2 -0.00018 0.00000 0.00019 0.00000 0.00000 44 8D-2 -0.00001 -0.00081 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00006 0.00000 0.00000 46 2S 0.00048 0.00030 0.00103 0.00000 0.00000 47 3S 0.00041 0.00046 0.00107 -0.00001 0.00003 48 4PX -0.00002 0.00000 -0.00003 0.00000 0.00000 49 4PY -0.00001 -0.00005 -0.00014 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 51 5PX 0.00151 -0.00005 0.00027 0.00000 0.00001 52 5PY 0.00018 0.00226 0.00078 0.00000 0.00003 53 5PZ 0.00000 0.00001 0.00002 0.00045 0.00235 54 6PX -0.00018 -0.00012 0.00001 0.00000 0.00001 55 6PY -0.00004 0.00000 -0.00011 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 -0.00004 0.00025 57 7D 0 -0.00001 -0.00003 -0.00002 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 59 7D-1 0.00000 0.00000 0.00000 -0.00009 -0.00009 60 7D+2 0.00002 -0.00012 -0.00004 0.00000 0.00000 61 7D-2 -0.00014 -0.00003 0.00006 0.00000 0.00000 62 8D 0 0.00002 -0.00004 0.00015 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019 64 8D-1 0.00000 0.00000 0.00000 -0.00003 0.00036 65 8D+2 -0.00006 -0.00034 -0.00002 0.00000 0.00000 66 8D-2 -0.00088 -0.00009 0.00011 0.00000 0.00000 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 69 3S 0.00004 -0.00004 -0.00018 -0.00002 -0.00001 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00003 -0.00001 0.00005 -0.00001 0.00000 74 5PY 0.00000 0.00001 -0.00001 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6PX 0.00000 0.00002 0.00002 0.00000 -0.00005 77 6PY -0.00006 0.00000 -0.00002 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 0.00005 -0.00005 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S -0.00001 0.00000 -0.00003 0.00000 0.00000 91 3S 0.00005 0.00000 -0.00008 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00001 0.00000 -0.00001 0.00000 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX -0.00001 0.00000 -0.00001 0.00000 0.00000 99 6PY 0.00000 0.00003 0.00000 0.00000 0.00003 100 6PZ 0.00000 0.00000 0.00001 -0.00003 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 113 3S 0.00005 -0.00003 -0.00017 -0.00002 -0.00001 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00003 0.00000 0.00005 -0.00001 0.00000 118 5PY 0.00000 0.00001 -0.00001 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 6PX 0.00001 0.00002 0.00002 0.00000 -0.00004 121 6PY -0.00008 0.00000 -0.00002 -0.00001 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00006 -0.00005 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00003 0.00000 0.00000 134 2S 0.00029 0.00024 0.00084 0.00000 0.00000 135 3S 0.00034 0.00041 0.00090 -0.00001 0.00001 136 4PX -0.00001 0.00000 -0.00002 0.00000 0.00000 137 4PY 0.00000 -0.00003 -0.00008 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 139 5PX 0.00128 0.00006 0.00032 0.00000 0.00000 140 5PY 0.00004 0.00208 0.00070 0.00000 0.00001 141 5PZ 0.00000 0.00000 0.00000 0.00047 0.00178 142 6PX -0.00028 -0.00010 0.00001 0.00000 0.00001 143 6PY -0.00003 0.00000 -0.00009 0.00000 0.00000 144 6PZ 0.00000 0.00000 0.00000 -0.00007 0.00020 145 7D 0 0.00000 -0.00002 -0.00001 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00000 0.00000 -0.00006 -0.00003 148 7D+2 0.00000 -0.00005 -0.00003 0.00000 0.00000 149 7D-2 -0.00006 -0.00004 0.00005 0.00000 0.00000 150 8D 0 0.00002 -0.00004 0.00012 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00032 153 8D+2 -0.00013 -0.00019 -0.00003 0.00000 0.00000 154 8D-2 -0.00048 -0.00012 0.00011 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00003 0.00000 0.00000 156 2S -0.00025 0.00000 -0.00050 0.00000 0.00000 157 3S -0.00175 0.00000 -0.00127 0.00000 0.00000 158 4PX -0.00039 0.00000 -0.00089 0.00000 0.00000 159 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00113 0.00000 161 5PX -0.00639 -0.00003 -0.00179 0.00000 0.00000 162 5PY -0.00001 0.00053 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00163 -0.00001 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00003 -0.00014 0.00000 166 3S 0.00004 -0.00001 0.00013 -0.00163 -0.00001 167 4PX -0.00001 0.00000 0.00003 0.00017 0.00000 168 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 169 4PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 170 5PX -0.00015 0.00003 0.00004 0.00255 0.00003 171 5PY 0.00000 -0.00042 0.00000 -0.00001 0.00022 172 5PZ -0.00019 -0.00002 -0.00014 -0.00010 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 -0.00002 0.00004 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00006 0.00000 -0.00001 0.00029 -0.00001 180 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 181 5PZ 0.00001 0.00000 0.00000 0.00002 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00001 0.00000 -0.00001 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 -0.00002 0.00005 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00005 0.00000 0.00002 0.00032 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 199 5PZ 0.00002 0.00000 0.00000 0.00002 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00003 -0.00015 0.00000 202 3S -0.00001 0.00000 0.00008 -0.00172 0.00000 203 4PX -0.00002 0.00000 0.00003 0.00026 0.00000 204 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 205 4PZ 0.00001 0.00000 -0.00003 0.00001 0.00000 206 5PX -0.00003 0.00000 0.00007 0.00262 0.00002 207 5PY 0.00000 -0.00035 0.00000 0.00001 0.00023 208 5PZ -0.00043 0.00000 -0.00014 -0.00016 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000 212 2S 0.00006 0.00001 -0.00001 0.00008 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 218 2S 0.00003 0.00000 -0.00003 0.00017 0.00001 21 22 23 24 25 21 8D+2 0.11867 22 8D-2 0.00000 0.11542 23 2 Ag 1S 0.00037 0.00000 1.96734 24 2S 0.00528 0.00000 0.00884 0.32593 25 3S 0.00182 0.00000 -0.00218 -0.01719 0.21484 26 4PX -0.00107 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00006 0.00000 0.00000 0.00000 28 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00489 -0.00001 0.00000 0.00000 0.00000 30 5PY 0.00000 -0.00058 0.00000 0.00000 0.00000 31 5PZ 0.00005 0.00000 0.00000 0.00000 0.00000 32 6PX -0.00024 0.00000 0.00000 0.00000 0.00000 33 6PY 0.00000 -0.00037 0.00000 0.00000 0.00000 34 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 7D 0 -0.00004 0.00000 0.00000 0.00000 0.00000 36 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 -0.00036 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 -0.00082 0.00000 0.00000 0.00000 40 8D 0 0.00016 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00017 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 -0.00130 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00012 0.00014 0.00000 -0.00001 -0.00029 46 2S 0.00021 0.00024 0.00000 0.03968 -0.02350 47 3S 0.00090 0.00102 0.00042 0.00964 -0.02016 48 4PX -0.00025 -0.00002 0.00000 -0.00028 0.00009 49 4PY -0.00002 -0.00040 0.00000 -0.00080 0.00026 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00274 -0.00025 0.00022 0.00204 -0.00255 52 5PY -0.00015 0.00327 0.00074 0.00722 -0.00529 53 5PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 54 6PX -0.00046 -0.00028 -0.00002 -0.00093 0.00003 55 6PY -0.00011 0.00000 0.00008 -0.00362 -0.00524 56 6PZ 0.00000 0.00000 0.00000 0.00011 -0.00006 57 7D 0 0.00000 -0.00006 0.00000 0.00026 0.00028 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 59 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 60 7D+2 -0.00004 -0.00036 0.00000 0.00028 0.00015 61 7D-2 -0.00080 0.00001 0.00000 0.00120 0.00081 62 8D 0 0.00005 0.00001 0.00008 0.00037 0.00061 63 8D+1 0.00000 0.00000 0.00000 0.00001 0.00001 64 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001 65 8D+2 -0.00023 0.00008 0.00003 0.00048 0.00034 66 8D-2 -0.00098 0.00002 0.00014 0.00186 0.00192 67 4 Ag 1S 0.00000 0.00000 0.00000 -0.00008 -0.00023 68 2S -0.00002 -0.00012 -0.00004 0.02862 -0.02256 69 3S 0.00010 -0.00014 0.00006 0.01401 -0.02194 70 4PX 0.00000 0.00000 0.00000 -0.00032 0.00002 71 4PY 0.00000 0.00000 0.00000 -0.00059 0.00021 72 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00002 73 5PX 0.00011 -0.00006 0.00019 0.00528 -0.00185 74 5PY -0.00001 0.00002 0.00053 0.00610 -0.00501 75 5PZ 0.00000 0.00000 0.00001 0.00021 -0.00022 76 6PX -0.00002 0.00004 0.00001 -0.00175 -0.00264 77 6PY -0.00014 0.00000 -0.00013 0.00334 -0.00381 78 6PZ 0.00000 0.00000 0.00003 -0.00106 0.00047 79 7D 0 0.00000 0.00000 0.00000 0.00014 0.00020 80 7D+1 0.00000 0.00000 0.00000 0.00002 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00007 -0.00003 82 7D+2 0.00000 0.00000 0.00000 0.00037 0.00018 83 7D-2 0.00000 0.00000 0.00000 0.00101 0.00073 84 8D 0 0.00000 0.00000 0.00005 0.00021 0.00045 85 8D+1 0.00000 0.00000 0.00000 0.00003 -0.00001 86 8D-1 0.00000 0.00000 0.00001 0.00008 -0.00008 87 8D+2 0.00000 0.00000 0.00002 0.00062 0.00041 88 8D-2 -0.00001 -0.00001 0.00011 0.00173 0.00173 89 5 Ag 1S 0.00000 0.00000 0.00000 -0.00004 0.00009 90 2S -0.00011 0.00000 -0.00005 0.03182 -0.03139 91 3S 0.00015 0.00000 0.00078 0.00939 -0.02848 92 4PX 0.00000 0.00000 0.00000 -0.00120 0.00040 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 95 5PX 0.00005 0.00000 0.00143 0.01242 -0.01017 96 5PY 0.00000 -0.00001 0.00000 0.00001 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00008 -0.00006 98 6PX 0.00001 0.00000 0.00002 0.00235 -0.00678 99 6PY 0.00000 0.00009 0.00000 -0.00001 0.00000 100 6PZ 0.00001 0.00000 0.00001 -0.00046 0.00012 101 7D 0 0.00000 0.00000 0.00000 0.00039 0.00038 102 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00231 0.00089 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00012 0.00056 0.00081 107 8D+1 0.00000 0.00000 0.00000 -0.00001 -0.00002 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 -0.00001 0.00000 0.00031 0.00336 0.00203 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00007 0.00002 112 2S -0.00004 -0.00012 -0.00005 0.03254 -0.02665 113 3S 0.00015 -0.00012 0.00018 0.01218 -0.02356 114 4PX 0.00000 0.00000 0.00000 -0.00040 0.00005 115 4PY 0.00000 0.00000 0.00000 -0.00063 0.00025 116 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 117 5PX 0.00014 -0.00004 0.00026 0.00555 -0.00261 118 5PY -0.00001 0.00003 0.00062 0.00550 -0.00550 119 5PZ 0.00000 0.00000 0.00001 0.00013 -0.00020 120 6PX 0.00001 0.00005 0.00003 -0.00342 -0.00255 121 6PY -0.00021 0.00000 -0.00012 0.00402 -0.00361 122 6PZ 0.00000 0.00000 0.00003 -0.00097 0.00040 123 7D 0 0.00000 0.00000 0.00000 0.00018 0.00023 124 7D+1 0.00000 0.00000 0.00000 0.00003 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00006 -0.00001 126 7D+2 0.00000 0.00000 0.00000 0.00030 0.00011 127 7D-2 0.00000 0.00000 0.00000 0.00131 0.00075 128 8D 0 0.00000 0.00000 0.00006 0.00029 0.00048 129 8D+1 0.00000 0.00000 0.00000 0.00004 -0.00001 130 8D-1 0.00000 0.00000 0.00001 0.00008 -0.00004 131 8D+2 0.00000 0.00000 0.00002 0.00048 0.00025 132 8D-2 -0.00001 -0.00001 0.00014 0.00217 0.00175 133 7 Ag 1S 0.00007 0.00011 0.00000 -0.00005 -0.00020 134 2S 0.00018 0.00010 -0.00003 0.03675 -0.02358 135 3S 0.00077 0.00091 0.00043 0.00499 -0.01845 136 4PX -0.00014 -0.00003 0.00000 -0.00024 0.00008 137 4PY 0.00002 -0.00026 0.00000 -0.00087 0.00023 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00239 -0.00013 0.00018 0.00200 -0.00200 140 5PY -0.00020 0.00311 0.00078 0.00821 -0.00561 141 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 142 6PX -0.00069 -0.00022 -0.00002 0.00143 -0.00057 143 6PY -0.00008 0.00000 0.00011 -0.00517 -0.00541 144 6PZ 0.00000 0.00000 -0.00001 0.00014 -0.00008 145 7D 0 0.00001 -0.00006 0.00000 0.00023 0.00023 146 7D+1 0.00000 0.00000 0.00000 0.00001 0.00001 147 7D-1 0.00000 0.00000 0.00000 0.00001 0.00001 148 7D+2 -0.00010 -0.00022 0.00000 0.00052 0.00035 149 7D-2 -0.00046 0.00000 0.00000 0.00096 0.00065 150 8D 0 0.00005 0.00001 0.00007 0.00031 0.00051 151 8D+1 0.00000 0.00000 0.00000 0.00001 0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00002 0.00002 153 8D+2 -0.00036 0.00010 0.00006 0.00082 0.00082 154 8D-2 -0.00057 0.00009 0.00011 0.00155 0.00153 155 8 N 1S 0.00012 0.00000 0.00000 0.00000 0.00001 156 2S -0.00170 0.00000 0.00000 -0.00001 -0.00011 157 3S -0.00486 0.00001 0.00000 -0.00011 0.00032 158 4PX -0.00414 -0.00002 0.00000 -0.00004 0.00062 159 4PY 0.00000 -0.00024 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00768 -0.00004 0.00000 -0.00078 0.00137 162 5PY -0.00001 0.00059 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 165 2S 0.00012 0.00000 0.00000 0.00000 -0.00007 166 3S 0.00030 -0.00003 0.00000 0.00000 -0.00007 167 4PX 0.00031 0.00001 0.00000 0.00000 0.00008 168 4PY 0.00000 -0.00036 0.00000 0.00000 0.00000 169 4PZ 0.00016 0.00000 0.00000 0.00000 -0.00005 170 5PX -0.00018 0.00005 0.00000 0.00004 0.00022 171 5PY 0.00001 -0.00121 0.00000 0.00000 0.00000 172 5PZ -0.00048 -0.00003 0.00000 0.00000 -0.00002 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S -0.00007 0.00000 0.00000 0.00000 0.00002 176 4PX -0.00001 0.00000 0.00000 0.00000 -0.00002 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 179 5PX -0.00038 -0.00001 0.00000 0.00000 0.00001 180 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000 181 5PZ 0.00005 -0.00001 0.00000 0.00000 -0.00001 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S -0.00002 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00011 0.00000 0.00000 0.00000 -0.00001 189 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S -0.00008 0.00000 0.00000 0.00000 0.00001 194 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 197 5PX -0.00029 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000 199 5PZ 0.00011 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 201 2S 0.00011 0.00000 0.00000 0.00000 -0.00007 202 3S 0.00007 -0.00001 0.00000 0.00000 -0.00005 203 4PX 0.00033 0.00000 0.00000 0.00000 0.00005 204 4PY 0.00000 -0.00033 0.00000 0.00000 0.00000 205 4PZ 0.00012 0.00000 0.00000 0.00000 -0.00005 206 5PX 0.00000 0.00000 0.00000 0.00008 0.00004 207 5PY 0.00000 -0.00099 0.00000 0.00000 0.00000 208 5PZ -0.00108 0.00000 0.00000 -0.00001 -0.00002 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00005 0.00000 0.00000 0.00000 0.00003 212 2S 0.00040 0.00002 0.00000 0.00001 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00001 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00006 0.00000 0.00000 0.00000 0.00005 218 2S 0.00031 0.00001 0.00000 0.00001 0.00006 26 27 28 29 30 26 4PX 2.02361 27 4PY 0.00000 2.01772 28 4PZ 0.00000 0.00000 1.99788 29 5PX -0.01275 0.00000 0.00000 0.08306 30 5PY 0.00000 -0.01041 0.00000 0.00000 0.07329 31 5PZ 0.00000 0.00000 0.00108 0.00000 0.00000 32 6PX -0.00243 0.00000 0.00000 0.01512 0.00000 33 6PY 0.00000 -0.00078 0.00000 0.00000 -0.00389 34 6PZ 0.00000 0.00000 -0.00027 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00063 0.00181 46 2S -0.00092 -0.00191 0.00000 0.01290 0.02891 47 3S 0.00008 0.00029 0.00000 0.00096 0.00289 48 4PX 0.00000 0.00000 0.00000 0.00002 -0.00026 49 4PY 0.00000 0.00000 0.00000 -0.00036 0.00013 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00003 0.00001 0.00000 0.00126 0.00186 52 5PY 0.00001 0.00066 0.00000 0.00191 -0.00145 53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 54 6PX -0.00010 -0.00003 0.00000 0.00193 -0.00070 55 6PY 0.00002 0.00000 0.00000 -0.00032 0.00052 56 6PZ 0.00000 0.00000 0.00004 0.00000 0.00001 57 7D 0 0.00000 -0.00001 0.00000 0.00021 0.00067 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00002 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00002 60 7D+2 -0.00001 -0.00001 0.00000 0.00022 -0.00002 61 7D-2 -0.00001 -0.00004 0.00000 0.00011 0.00251 62 8D 0 -0.00004 -0.00010 0.00000 0.00029 0.00095 63 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 64 8D-1 0.00000 0.00000 -0.00006 0.00001 0.00003 65 8D+2 -0.00008 -0.00005 0.00000 0.00032 -0.00050 66 8D-2 -0.00004 -0.00033 0.00000 -0.00031 0.00371 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00070 0.00137 68 2S -0.00067 -0.00173 -0.00002 0.00899 0.02710 69 3S 0.00010 0.00016 0.00000 -0.00054 0.00207 70 4PX 0.00000 0.00000 0.00000 0.00003 -0.00024 71 4PY 0.00000 0.00000 0.00000 -0.00028 -0.00001 72 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 73 5PX 0.00005 -0.00001 0.00000 0.00207 0.00187 74 5PY -0.00006 0.00049 0.00001 0.00165 -0.00097 75 5PZ 0.00000 0.00001 -0.00001 0.00007 0.00024 76 6PX -0.00008 0.00000 0.00000 0.00173 0.00037 77 6PY 0.00002 0.00000 0.00000 -0.00052 0.00063 78 6PZ 0.00000 0.00001 0.00001 -0.00003 -0.00018 79 7D 0 0.00000 -0.00001 0.00000 0.00020 0.00041 80 7D+1 0.00000 0.00000 0.00000 0.00001 0.00014 81 7D-1 0.00000 0.00000 0.00000 0.00007 0.00030 82 7D+2 0.00000 0.00000 0.00000 0.00031 0.00000 83 7D-2 -0.00001 -0.00003 0.00000 0.00013 0.00221 84 8D 0 -0.00002 -0.00006 -0.00001 0.00026 0.00057 85 8D+1 0.00000 -0.00001 -0.00001 -0.00002 0.00025 86 8D-1 -0.00001 -0.00002 -0.00003 0.00012 0.00050 87 8D+2 -0.00005 -0.00004 0.00000 0.00044 -0.00041 88 8D-2 -0.00006 -0.00022 -0.00001 -0.00028 0.00326 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00404 0.00000 90 2S -0.00392 0.00000 0.00000 0.04718 0.00003 91 3S 0.00078 0.00000 0.00000 -0.00123 0.00001 92 4PX 0.00000 0.00000 0.00000 -0.00015 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00041 94 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 5PX 0.00121 0.00000 0.00001 -0.00166 0.00000 96 5PY 0.00000 -0.00032 0.00000 0.00001 0.00541 97 5PZ -0.00001 0.00000 -0.00001 0.00008 0.00000 98 6PX 0.00007 0.00000 0.00000 0.00007 0.00000 99 6PY 0.00000 -0.00023 0.00000 0.00000 0.00501 100 6PZ 0.00001 0.00000 0.00004 -0.00005 0.00000 101 7D 0 -0.00003 0.00000 0.00000 0.00086 0.00000 102 7D+1 0.00000 0.00000 -0.00001 0.00004 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 104 7D+2 -0.00014 0.00000 0.00000 0.00358 0.00000 105 7D-2 0.00000 -0.00001 0.00000 0.00000 0.00002 106 8D 0 -0.00031 0.00000 -0.00001 0.00117 0.00000 107 8D+1 -0.00002 0.00000 -0.00013 0.00009 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00008 109 8D+2 -0.00104 0.00000 -0.00001 0.00437 0.00001 110 8D-2 0.00000 -0.00005 0.00000 0.00000 -0.00029 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00096 0.00151 112 2S -0.00087 -0.00185 -0.00001 0.01035 0.02632 113 3S 0.00020 0.00022 0.00000 -0.00127 0.00136 114 4PX 0.00000 0.00000 0.00000 0.00007 -0.00031 115 4PY 0.00000 0.00000 0.00000 -0.00036 0.00005 116 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 117 5PX 0.00010 -0.00001 0.00000 0.00181 0.00241 118 5PY -0.00006 0.00047 0.00000 0.00199 -0.00102 119 5PZ 0.00000 0.00001 -0.00001 0.00007 0.00017 120 6PX -0.00011 -0.00002 0.00000 0.00196 0.00056 121 6PY 0.00001 -0.00001 0.00000 -0.00049 0.00096 122 6PZ 0.00000 0.00001 0.00001 -0.00003 -0.00015 123 7D 0 0.00000 -0.00001 0.00000 0.00024 0.00041 124 7D+1 0.00000 0.00000 0.00000 0.00002 0.00013 125 7D-1 0.00000 0.00000 0.00000 0.00006 0.00021 126 7D+2 -0.00001 0.00000 0.00000 0.00019 -0.00016 127 7D-2 -0.00001 -0.00004 0.00000 0.00034 0.00229 128 8D 0 -0.00004 -0.00009 -0.00001 0.00031 0.00056 129 8D+1 0.00000 -0.00001 -0.00002 0.00000 0.00022 130 8D-1 -0.00001 -0.00002 -0.00004 0.00010 0.00034 131 8D+2 -0.00006 -0.00002 0.00000 0.00015 -0.00070 132 8D-2 -0.00011 -0.00032 -0.00002 -0.00001 0.00329 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00044 0.00190 134 2S -0.00070 -0.00208 -0.00001 0.01115 0.03186 135 3S 0.00004 0.00026 0.00000 0.00088 0.00270 136 4PX 0.00000 0.00000 0.00000 -0.00003 -0.00024 137 4PY 0.00000 0.00000 0.00000 -0.00030 0.00012 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX -0.00004 -0.00005 0.00000 0.00181 0.00159 140 5PY 0.00000 0.00076 0.00000 0.00142 -0.00185 141 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 142 6PX -0.00011 -0.00001 0.00000 0.00226 -0.00065 143 6PY 0.00000 0.00002 0.00000 -0.00035 0.00038 144 6PZ 0.00000 0.00000 0.00004 0.00000 0.00001 145 7D 0 0.00000 -0.00001 0.00000 0.00018 0.00071 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00002 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00004 148 7D+2 -0.00001 -0.00001 0.00000 0.00042 0.00041 149 7D-2 0.00000 -0.00003 0.00000 -0.00017 0.00214 150 8D 0 -0.00003 -0.00011 0.00000 0.00025 0.00100 151 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 152 8D-1 0.00000 0.00000 -0.00006 0.00001 0.00007 153 8D+2 -0.00007 -0.00010 0.00000 0.00062 0.00000 154 8D-2 -0.00001 -0.00031 0.00000 -0.00076 0.00323 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 -0.00011 0.00000 157 3S 0.00000 0.00000 0.00000 -0.00079 0.00000 158 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00297 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00024 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 172 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00027 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 208 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 212 2S 0.00000 0.00000 0.00000 0.00007 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 218 2S 0.00000 0.00000 0.00000 0.00006 0.00000 31 32 33 34 35 31 5PZ 0.00911 32 6PX 0.00000 0.08120 33 6PY 0.00000 0.00000 0.06345 34 6PZ 0.00197 0.00000 0.00000 0.00451 35 7D 0 0.00000 0.00000 0.00000 0.00000 1.51361 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.17175 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00194 0.00000 0.00000 46 2S -0.00001 0.01453 -0.00148 -0.00010 0.00016 47 3S -0.00003 0.00402 -0.00552 0.00000 0.00017 48 4PX 0.00000 -0.00022 0.00002 0.00000 0.00000 49 4PY 0.00000 -0.00015 0.00000 0.00000 -0.00001 50 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 51 5PX 0.00000 0.00108 -0.00139 -0.00001 0.00015 52 5PY 0.00000 0.00155 0.00012 -0.00002 0.00043 53 5PZ 0.00020 -0.00001 0.00002 0.00024 0.00000 54 6PX 0.00000 -0.00576 -0.00194 0.00001 0.00000 55 6PY 0.00000 -0.00119 -0.00082 0.00000 -0.00002 56 6PZ -0.00064 0.00001 -0.00005 0.00016 0.00000 57 7D 0 0.00001 0.00006 0.00013 0.00000 -0.00002 58 7D+1 0.00032 0.00001 0.00001 0.00009 0.00000 59 7D-1 0.00082 0.00000 0.00000 0.00011 0.00000 60 7D+2 0.00000 0.00008 -0.00011 0.00000 -0.00001 61 7D-2 0.00000 -0.00018 0.00000 0.00000 -0.00002 62 8D 0 0.00001 0.00018 0.00038 0.00000 -0.00007 63 8D+1 0.00071 0.00002 0.00003 0.00024 0.00000 64 8D-1 0.00178 0.00000 0.00000 0.00028 0.00000 65 8D+2 0.00000 0.00020 -0.00025 0.00000 -0.00003 66 8D-2 0.00001 -0.00047 0.00001 0.00000 -0.00004 67 4 Ag 1S 0.00002 0.00082 0.00144 0.00001 0.00000 68 2S 0.00022 -0.00147 -0.00850 -0.00069 0.00009 69 3S 0.00011 -0.00252 -0.01210 -0.00076 0.00011 70 4PX 0.00000 -0.00027 -0.00002 0.00000 0.00000 71 4PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 72 4PZ -0.00002 0.00000 -0.00002 -0.00004 0.00000 73 5PX -0.00002 0.00276 -0.00031 -0.00002 0.00009 74 5PY 0.00001 -0.00003 0.00004 -0.00011 0.00027 75 5PZ 0.00022 0.00007 0.00028 0.00041 0.00012 76 6PX -0.00003 -0.00363 -0.00010 -0.00003 0.00000 77 6PY -0.00003 -0.00136 0.00028 -0.00008 -0.00001 78 6PZ -0.00009 0.00017 -0.00003 -0.00089 0.00000 79 7D 0 0.00016 0.00004 0.00018 0.00003 -0.00001 80 7D+1 0.00021 -0.00008 0.00001 0.00008 0.00000 81 7D-1 0.00057 -0.00004 0.00000 0.00014 -0.00001 82 7D+2 0.00004 -0.00005 -0.00008 0.00000 0.00000 83 7D-2 0.00012 0.00003 0.00000 0.00000 -0.00001 84 8D 0 0.00032 0.00011 0.00053 0.00007 -0.00004 85 8D+1 0.00047 -0.00022 0.00002 0.00020 -0.00001 86 8D-1 0.00128 -0.00009 -0.00001 0.00035 -0.00003 87 8D+2 0.00007 -0.00013 -0.00021 0.00000 -0.00001 88 8D-2 0.00022 0.00007 0.00000 -0.00001 -0.00002 89 5 Ag 1S 0.00002 0.00540 0.00001 0.00001 0.00000 90 2S 0.00003 0.01275 -0.00004 0.00019 0.00032 91 3S -0.00001 -0.00934 -0.00004 -0.00016 0.00022 92 4PX 0.00001 0.00006 0.00000 0.00000 -0.00003 93 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 94 4PZ -0.00003 0.00001 0.00000 -0.00002 0.00000 95 5PX -0.00003 0.00003 0.00000 0.00004 0.00062 96 5PY 0.00000 0.00002 -0.00237 0.00000 0.00000 97 5PZ 0.00031 0.00005 0.00000 0.00015 0.00003 98 6PX -0.00001 0.00198 -0.00001 -0.00003 -0.00003 99 6PY 0.00000 0.00002 -0.00613 0.00000 0.00000 100 6PZ -0.00079 0.00026 0.00000 0.00007 0.00000 101 7D 0 0.00004 0.00018 0.00000 0.00001 -0.00004 102 7D+1 0.00137 0.00000 0.00000 0.00015 -0.00001 103 7D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 104 7D+2 0.00003 0.00002 0.00000 -0.00001 -0.00004 105 7D-2 0.00000 0.00000 0.00047 0.00000 0.00000 106 8D 0 0.00007 0.00049 0.00000 0.00001 -0.00007 107 8D+1 0.00289 -0.00001 0.00000 0.00037 -0.00001 108 8D-1 0.00000 0.00000 -0.00012 0.00000 0.00000 109 8D+2 0.00005 0.00002 0.00000 -0.00001 -0.00007 110 8D-2 0.00000 0.00000 0.00126 0.00000 0.00000 111 6 Ag 1S 0.00002 0.00126 0.00160 0.00003 0.00000 112 2S 0.00000 0.00274 -0.00562 -0.00068 0.00012 113 3S -0.00005 -0.00116 -0.01084 -0.00061 0.00012 114 4PX 0.00000 -0.00029 -0.00003 0.00000 0.00000 115 4PY 0.00000 -0.00004 -0.00001 0.00001 -0.00001 116 4PZ -0.00002 0.00000 -0.00002 -0.00004 0.00000 117 5PX 0.00005 0.00271 -0.00032 -0.00005 0.00012 118 5PY 0.00003 -0.00007 -0.00002 -0.00011 0.00030 119 5PZ 0.00024 0.00006 0.00024 0.00047 0.00011 120 6PX -0.00002 -0.00545 -0.00055 -0.00003 -0.00001 121 6PY 0.00000 -0.00229 -0.00020 -0.00006 -0.00001 122 6PZ -0.00011 0.00014 -0.00005 -0.00100 0.00000 123 7D 0 0.00013 0.00004 0.00016 0.00003 -0.00002 124 7D+1 0.00029 -0.00005 0.00001 0.00008 0.00000 125 7D-1 0.00063 -0.00003 -0.00001 0.00012 -0.00001 126 7D+2 0.00003 -0.00004 -0.00003 0.00000 0.00000 127 7D-2 0.00011 0.00001 0.00000 0.00000 -0.00001 128 8D 0 0.00026 0.00010 0.00047 0.00006 -0.00004 129 8D+1 0.00064 -0.00013 0.00002 0.00021 -0.00001 130 8D-1 0.00141 -0.00008 -0.00003 0.00031 -0.00003 131 8D+2 0.00004 -0.00012 -0.00008 0.00000 -0.00001 132 8D-2 0.00019 0.00003 0.00002 -0.00001 -0.00003 133 7 Ag 1S 0.00000 0.00056 0.00161 0.00001 0.00000 134 2S 0.00004 0.01023 -0.00220 -0.00022 0.00014 135 3S -0.00001 0.00311 -0.00566 -0.00003 0.00020 136 4PX 0.00000 -0.00031 0.00000 0.00000 0.00000 137 4PY 0.00000 -0.00013 0.00002 0.00000 -0.00001 138 4PZ -0.00002 0.00000 -0.00001 -0.00002 0.00000 139 5PX -0.00002 0.00213 -0.00083 0.00000 0.00011 140 5PY -0.00001 0.00128 0.00018 -0.00002 0.00048 141 5PZ 0.00022 -0.00001 0.00003 0.00015 0.00001 142 6PX 0.00000 -0.00687 -0.00100 0.00001 0.00000 143 6PY -0.00001 -0.00145 -0.00031 0.00000 -0.00002 144 6PZ -0.00063 0.00001 -0.00008 0.00017 0.00000 145 7D 0 0.00001 0.00004 0.00015 0.00000 -0.00002 146 7D+1 0.00023 0.00001 0.00001 0.00008 0.00000 147 7D-1 0.00090 0.00000 0.00000 0.00012 0.00000 148 7D+2 0.00001 0.00006 -0.00007 0.00000 -0.00001 149 7D-2 0.00001 -0.00024 0.00000 0.00000 -0.00001 150 8D 0 0.00002 0.00012 0.00044 0.00000 -0.00007 151 8D+1 0.00050 0.00003 0.00003 0.00020 0.00000 152 8D-1 0.00196 0.00000 0.00000 0.00030 0.00000 153 8D+2 0.00001 0.00013 -0.00017 0.00000 -0.00003 154 8D-2 0.00001 -0.00062 0.00000 0.00000 -0.00003 155 8 N 1S 0.00000 0.00044 0.00000 0.00000 0.00000 156 2S 0.00000 -0.00500 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00950 0.00000 0.00002 0.00000 158 4PX 0.00000 0.00135 0.00000 0.00001 0.00000 159 4PY 0.00000 0.00000 -0.00025 0.00000 0.00000 160 4PZ 0.00000 -0.00001 0.00000 0.00010 0.00000 161 5PX 0.00000 -0.00181 0.00000 0.00003 0.00000 162 5PY 0.00000 0.00000 -0.00054 0.00000 0.00000 163 5PZ -0.00001 0.00000 0.00000 0.00001 0.00000 164 9 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 165 2S 0.00000 -0.00073 0.00000 -0.00001 0.00000 166 3S 0.00000 -0.00106 -0.00001 0.00005 0.00000 167 4PX 0.00000 0.00129 0.00000 -0.00006 0.00000 168 4PY 0.00000 0.00000 -0.00005 0.00000 0.00000 169 4PZ 0.00000 -0.00063 0.00000 -0.00006 0.00000 170 5PX -0.00001 0.00282 0.00000 0.00004 0.00000 171 5PY 0.00000 0.00000 0.00005 0.00000 0.00000 172 5PZ 0.00000 -0.00015 0.00000 -0.00003 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 175 3S 0.00000 0.00025 0.00000 0.00004 0.00000 176 4PX 0.00000 -0.00055 0.00000 0.00002 0.00000 177 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 178 4PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 179 5PX 0.00000 -0.00029 -0.00001 -0.00001 0.00000 180 5PY 0.00000 0.00002 0.00003 0.00000 0.00000 181 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00011 0.00000 0.00000 0.00000 185 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00039 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00002 0.00000 0.00000 190 5PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 193 3S 0.00000 0.00054 0.00000 0.00002 0.00000 194 4PX 0.00000 -0.00025 0.00000 0.00002 0.00000 195 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 196 4PZ 0.00000 -0.00006 0.00000 -0.00001 0.00000 197 5PX 0.00000 -0.00048 0.00000 -0.00002 0.00000 198 5PY 0.00000 0.00000 -0.00006 0.00000 0.00000 199 5PZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 200 13 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 201 2S 0.00000 -0.00066 0.00000 0.00004 0.00000 202 3S 0.00000 -0.00041 0.00000 0.00007 0.00000 203 4PX 0.00000 0.00061 0.00000 -0.00007 0.00000 204 4PY 0.00000 0.00001 -0.00023 0.00000 0.00000 205 4PZ 0.00000 -0.00044 0.00000 -0.00012 0.00000 206 5PX -0.00001 0.00241 0.00000 0.00003 0.00000 207 5PY 0.00000 0.00002 -0.00040 0.00000 0.00000 208 5PZ 0.00000 -0.00028 0.00000 -0.00004 0.00000 209 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 210 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00124 0.00000 -0.00016 0.00000 212 2S 0.00000 0.00246 0.00001 -0.00045 0.00000 213 16 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 214 2S 0.00000 0.00027 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 216 2S 0.00000 0.00012 0.00000 -0.00001 0.00000 217 18 H 1S 0.00000 0.00105 -0.00001 -0.00016 0.00000 218 2S 0.00000 0.00161 -0.00001 -0.00038 0.00000 36 37 38 39 40 36 7D+1 1.51125 37 7D-1 0.00000 1.51503 38 7D+2 0.00000 0.00000 1.44939 39 7D-2 0.00000 0.00000 0.00000 1.48340 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.10920 41 8D+1 0.17483 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.17464 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.17015 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.17346 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 46 2S 0.00000 -0.00001 0.00052 0.00077 0.00050 47 3S 0.00000 0.00001 0.00013 0.00022 0.00037 48 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 49 4PY 0.00000 0.00000 0.00000 -0.00004 -0.00009 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00117 0.00009 0.00019 52 5PY 0.00001 0.00001 -0.00001 0.00169 0.00055 53 5PZ 0.00025 0.00079 0.00000 0.00000 0.00001 54 6PX 0.00000 0.00000 -0.00013 0.00007 -0.00001 55 6PY 0.00000 0.00000 -0.00006 0.00000 -0.00004 56 6PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00003 58 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 59 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 -0.00007 0.00000 61 7D-2 0.00000 0.00000 -0.00007 -0.00005 0.00006 62 8D 0 0.00000 0.00000 0.00002 -0.00002 0.00006 63 8D+1 0.00001 -0.00008 0.00000 0.00000 0.00000 64 8D-1 -0.00010 -0.00008 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 -0.00023 -0.00045 0.00001 66 8D-2 0.00000 0.00000 -0.00046 -0.00018 0.00009 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 68 2S 0.00004 0.00004 0.00047 0.00046 0.00030 69 3S 0.00004 0.00010 0.00010 -0.00004 0.00025 70 4PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 71 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00005 72 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 73 5PX 0.00000 0.00011 0.00089 0.00008 0.00014 74 5PY 0.00011 0.00023 0.00000 0.00138 0.00034 75 5PZ 0.00015 0.00046 0.00003 0.00010 0.00022 76 6PX 0.00000 0.00001 -0.00001 0.00007 -0.00001 77 6PY 0.00001 0.00000 0.00001 0.00000 -0.00003 78 6PZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 79 7D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001 80 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 81 7D-1 0.00000 -0.00001 0.00000 -0.00001 -0.00002 82 7D+2 0.00000 0.00000 0.00000 -0.00005 0.00002 83 7D-2 0.00000 -0.00001 -0.00005 -0.00003 0.00006 84 8D 0 -0.00001 -0.00001 0.00001 -0.00002 0.00002 85 8D+1 0.00001 -0.00003 -0.00003 0.00000 0.00001 86 8D-1 -0.00005 -0.00004 0.00002 -0.00005 0.00003 87 8D+2 -0.00001 0.00000 -0.00017 -0.00040 0.00001 88 8D-2 -0.00001 -0.00004 -0.00035 -0.00011 0.00008 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00007 90 2S 0.00006 0.00000 0.00235 0.00001 0.00061 91 3S 0.00002 0.00000 0.00050 0.00000 0.00048 92 4PX 0.00000 0.00000 -0.00011 0.00000 -0.00021 93 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 94 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00008 0.00000 0.00205 0.00001 0.00074 96 5PY 0.00000 0.00002 0.00000 0.00047 0.00000 97 5PZ 0.00131 0.00000 0.00003 0.00000 0.00006 98 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007 99 6PY 0.00000 -0.00001 0.00000 -0.00032 0.00000 100 6PZ -0.00008 0.00000 0.00000 0.00000 0.00000 101 7D 0 -0.00001 0.00000 -0.00005 0.00000 -0.00004 102 7D+1 -0.00009 0.00000 -0.00001 0.00000 -0.00002 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 -0.00001 0.00000 -0.00027 0.00000 0.00016 105 7D-2 0.00000 0.00000 0.00000 -0.00010 0.00000 106 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00009 107 8D+1 -0.00039 0.00000 0.00001 0.00000 0.00000 108 8D-1 0.00000 -0.00003 0.00000 -0.00001 0.00000 109 8D+2 -0.00003 0.00000 -0.00095 0.00000 0.00014 110 8D-2 0.00000 0.00001 0.00000 -0.00086 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 112 2S 0.00004 0.00003 0.00042 0.00077 0.00032 113 3S 0.00004 0.00007 0.00010 0.00010 0.00024 114 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 115 4PY 0.00000 0.00000 0.00000 -0.00004 -0.00007 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 5PX 0.00001 0.00009 0.00097 0.00024 0.00017 118 5PY 0.00011 0.00017 -0.00005 0.00143 0.00036 119 5PZ 0.00023 0.00055 0.00002 0.00009 0.00020 120 6PX 0.00000 0.00001 -0.00009 0.00006 -0.00002 121 6PY 0.00001 0.00000 -0.00003 0.00000 -0.00002 122 6PZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 123 7D 0 0.00000 -0.00001 0.00000 -0.00002 -0.00002 124 7D+1 0.00000 -0.00001 0.00000 0.00000 -0.00001 125 7D-1 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 126 7D+2 0.00000 0.00000 -0.00001 -0.00005 0.00001 127 7D-2 0.00000 -0.00001 -0.00005 -0.00007 0.00008 128 8D 0 -0.00001 -0.00001 0.00001 -0.00001 0.00004 129 8D+1 0.00001 -0.00006 -0.00002 0.00000 0.00001 130 8D-1 -0.00008 -0.00005 0.00001 -0.00003 0.00003 131 8D+2 -0.00001 0.00000 -0.00033 -0.00033 0.00001 132 8D-2 -0.00001 -0.00004 -0.00028 -0.00024 0.00009 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 134 2S 0.00000 -0.00001 0.00063 0.00056 0.00049 135 3S 0.00001 0.00002 0.00012 0.00018 0.00044 136 4PX 0.00000 0.00000 -0.00002 0.00000 -0.00002 137 4PY 0.00000 0.00000 -0.00001 -0.00003 -0.00010 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00113 -0.00012 0.00014 140 5PY 0.00001 0.00003 0.00017 0.00176 0.00061 141 5PZ 0.00019 0.00081 0.00000 0.00001 0.00002 142 6PX 0.00000 0.00000 -0.00003 0.00007 -0.00001 143 6PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 144 6PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00003 146 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 147 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00002 -0.00009 0.00003 149 7D-2 0.00000 0.00000 -0.00009 -0.00001 0.00004 150 8D 0 0.00000 0.00000 0.00002 -0.00001 0.00006 151 8D+1 0.00001 -0.00007 0.00000 0.00000 0.00000 152 8D-1 -0.00007 -0.00010 0.00000 -0.00001 0.00001 153 8D+2 0.00000 0.00000 -0.00003 -0.00063 0.00004 154 8D-2 0.00000 0.00000 -0.00065 0.00000 0.00007 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D+1 0.11295 42 8D-1 0.00000 0.11240 43 8D+2 0.00000 0.00000 0.11171 44 8D-2 0.00000 0.00000 0.00000 0.11332 45 3 Ag 1S 0.00000 0.00000 0.00006 0.00015 1.97501 46 2S 0.00000 -0.00002 0.00082 0.00104 0.00493 47 3S 0.00001 0.00002 0.00031 0.00043 0.00084 48 4PX 0.00000 0.00000 -0.00018 -0.00005 0.00000 49 4PY 0.00000 0.00000 0.00002 -0.00030 0.00000 50 4PZ -0.00002 -0.00005 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00212 -0.00026 0.00000 52 5PY 0.00001 0.00002 -0.00014 0.00245 0.00000 53 5PZ 0.00053 0.00165 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 -0.00035 0.00017 0.00000 55 6PY 0.00000 0.00000 -0.00015 -0.00001 0.00000 56 6PZ -0.00003 -0.00016 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00002 -0.00002 0.00000 58 7D+1 0.00001 -0.00007 0.00000 0.00000 0.00000 59 7D-1 -0.00008 -0.00005 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 -0.00023 -0.00037 0.00000 61 7D-2 0.00000 0.00000 -0.00035 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00005 0.00007 0.00000 63 8D+1 0.00004 0.00005 0.00000 0.00000 0.00000 64 8D-1 -0.00002 0.00028 0.00000 0.00000 0.00000 65 8D+2 -0.00001 0.00000 -0.00071 -0.00044 0.00000 66 8D-2 0.00000 0.00001 -0.00037 0.00005 0.00000 67 4 Ag 1S 0.00000 0.00002 0.00005 0.00010 0.00000 68 2S 0.00005 0.00005 0.00079 0.00059 -0.00007 69 3S 0.00009 0.00023 0.00020 -0.00019 -0.00083 70 4PX 0.00000 -0.00001 -0.00014 -0.00002 0.00000 71 4PY -0.00001 -0.00002 0.00001 -0.00025 0.00000 72 4PZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 73 5PX -0.00001 0.00017 0.00160 -0.00018 0.00107 74 5PY 0.00019 0.00033 -0.00018 0.00205 0.00000 75 5PZ 0.00034 0.00102 0.00006 0.00018 0.00000 76 6PX 0.00000 0.00002 -0.00004 0.00017 -0.00056 77 6PY 0.00001 0.00000 0.00005 0.00000 0.00000 78 6PZ -0.00001 -0.00009 0.00000 0.00000 0.00002 79 7D 0 -0.00001 -0.00001 0.00001 -0.00001 0.00000 80 7D+1 0.00001 -0.00003 -0.00002 0.00001 0.00000 81 7D-1 -0.00004 -0.00003 0.00001 -0.00003 0.00000 82 7D+2 -0.00001 0.00000 -0.00016 -0.00031 0.00000 83 7D-2 -0.00001 -0.00003 -0.00028 0.00005 0.00000 84 8D 0 0.00002 0.00009 0.00003 0.00004 0.00003 85 8D+1 0.00003 0.00005 -0.00001 0.00002 0.00001 86 8D-1 -0.00001 0.00015 0.00002 0.00001 0.00000 87 8D+2 0.00002 0.00001 -0.00059 -0.00045 0.00014 88 8D-2 0.00000 0.00003 -0.00032 0.00011 0.00000 89 5 Ag 1S 0.00001 0.00000 0.00034 0.00000 0.00000 90 2S 0.00011 0.00000 0.00362 0.00001 0.00000 91 3S 0.00004 0.00000 0.00115 0.00001 0.00007 92 4PX -0.00002 0.00000 -0.00067 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 -0.00010 0.00000 94 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00011 0.00000 0.00233 0.00001 0.00001 96 5PY 0.00000 0.00005 0.00000 0.00066 0.00000 97 5PZ 0.00268 0.00000 0.00005 0.00000 0.00000 98 6PX 0.00000 0.00000 -0.00001 0.00000 0.00008 99 6PY 0.00000 -0.00002 0.00000 -0.00078 -0.00011 100 6PZ -0.00022 0.00000 0.00000 0.00000 0.00001 101 7D 0 -0.00001 0.00000 0.00003 0.00000 0.00000 102 7D+1 -0.00032 0.00000 0.00001 0.00000 0.00000 103 7D-1 0.00000 -0.00003 0.00000 -0.00001 0.00000 104 7D+2 -0.00003 0.00000 -0.00043 -0.00001 0.00000 105 7D-2 0.00000 0.00000 0.00000 -0.00093 0.00000 106 8D 0 0.00002 0.00000 0.00011 0.00000 0.00000 107 8D+1 0.00030 0.00000 0.00004 0.00000 0.00000 108 8D-1 0.00000 -0.00008 0.00000 -0.00002 0.00000 109 8D+2 -0.00003 0.00000 -0.00028 -0.00001 0.00000 110 8D-2 0.00000 0.00002 0.00000 -0.00140 0.00000 111 6 Ag 1S 0.00001 0.00002 0.00004 0.00013 0.00000 112 2S 0.00005 0.00004 0.00066 0.00114 0.00000 113 3S 0.00009 0.00018 0.00021 0.00016 0.00003 114 4PX 0.00000 -0.00001 -0.00015 -0.00007 0.00000 115 4PY -0.00001 -0.00002 0.00002 -0.00030 0.00000 116 4PZ -0.00002 -0.00004 0.00000 -0.00001 0.00000 117 5PX 0.00000 0.00015 0.00165 -0.00001 0.00000 118 5PY 0.00017 0.00024 -0.00021 0.00202 0.00000 119 5PZ 0.00049 0.00118 0.00003 0.00015 0.00000 120 6PX 0.00001 0.00003 -0.00023 0.00015 0.00004 121 6PY 0.00001 0.00000 -0.00008 -0.00002 -0.00001 122 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 123 7D 0 -0.00001 -0.00001 0.00001 -0.00001 0.00000 124 7D+1 0.00001 -0.00005 -0.00002 0.00001 0.00000 125 7D-1 -0.00006 -0.00004 0.00001 -0.00003 0.00000 126 7D+2 -0.00001 0.00000 -0.00033 -0.00028 0.00000 127 7D-2 -0.00001 -0.00003 -0.00025 -0.00001 0.00000 128 8D 0 0.00002 0.00007 0.00003 0.00006 0.00000 129 8D+1 0.00005 0.00004 -0.00001 0.00002 0.00000 130 8D-1 -0.00003 0.00016 0.00001 0.00002 0.00000 131 8D+2 0.00001 0.00000 -0.00086 -0.00035 0.00000 132 8D-2 0.00000 0.00002 -0.00023 0.00009 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00009 0.00012 0.00000 134 2S 0.00000 -0.00002 0.00085 0.00071 0.00000 135 3S 0.00001 0.00004 0.00026 0.00037 0.00007 136 4PX 0.00000 0.00000 -0.00020 -0.00001 0.00000 137 4PY 0.00000 0.00000 0.00000 -0.00031 0.00000 138 4PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00001 0.00204 -0.00054 0.00000 140 5PY 0.00002 0.00005 0.00000 0.00263 0.00002 141 5PZ 0.00041 0.00172 0.00000 0.00001 0.00000 142 6PX 0.00000 0.00000 -0.00007 0.00015 -0.00001 143 6PY 0.00000 0.00000 -0.00002 0.00000 0.00013 144 6PZ -0.00003 -0.00015 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00002 -0.00001 0.00000 146 7D+1 0.00001 -0.00006 0.00000 0.00000 0.00000 147 7D-1 -0.00006 -0.00006 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 -0.00004 -0.00049 0.00000 149 7D-2 0.00000 0.00000 -0.00047 0.00005 0.00000 150 8D 0 0.00000 0.00001 0.00007 0.00007 0.00000 151 8D+1 0.00001 0.00001 0.00000 0.00000 0.00000 152 8D-1 0.00001 0.00032 0.00000 -0.00001 0.00000 153 8D+2 -0.00001 0.00001 -0.00040 -0.00060 0.00000 154 8D-2 0.00000 0.00000 -0.00056 0.00005 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00001 0.00000 0.00001 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00001 0.00000 0.00001 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.45656 47 3S 0.11631 0.14340 48 4PX 0.00000 0.00000 2.00293 49 4PY 0.00000 0.00000 0.00000 2.00141 50 4PZ 0.00000 0.00000 0.00000 0.00000 1.99632 51 5PX 0.00000 0.00000 -0.00207 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 -0.00092 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00194 54 6PX 0.00000 0.00000 0.00014 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 -0.00017 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S -0.00009 -0.00073 0.00000 0.00000 0.00000 68 2S 0.02301 -0.01131 -0.00155 0.00000 -0.00001 69 3S -0.00550 -0.03850 -0.00054 0.00000 0.00000 70 4PX -0.00160 -0.00046 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00002 0.00001 0.00000 0.00000 0.00000 73 5PX 0.03077 0.00904 0.00080 0.00000 0.00001 74 5PY 0.00000 0.00001 0.00000 0.00001 0.00000 75 5PZ 0.00028 -0.00011 0.00000 0.00000 -0.00001 76 6PX 0.00454 0.00191 -0.00002 0.00000 0.00000 77 6PY 0.00001 -0.00001 0.00000 -0.00004 0.00000 78 6PZ -0.00073 -0.00035 0.00000 0.00000 0.00002 79 7D 0 0.00011 0.00036 -0.00001 0.00000 0.00000 80 7D+1 0.00002 -0.00001 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00062 0.00074 -0.00003 0.00000 0.00000 83 7D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000 84 8D 0 0.00026 0.00081 -0.00009 0.00000 -0.00001 85 8D+1 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00089 0.00171 -0.00027 0.00000 -0.00001 88 8D-2 -0.00002 -0.00001 0.00000 -0.00005 0.00000 89 5 Ag 1S 0.00000 0.00002 0.00000 0.00000 0.00000 90 2S -0.00138 -0.00076 -0.00001 0.00000 0.00000 91 3S 0.00104 0.00347 0.00007 0.00002 0.00000 92 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00060 -0.00041 0.00001 0.00000 0.00000 96 5PY 0.00010 -0.00178 -0.00002 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00501 0.00387 0.00005 -0.00004 0.00000 99 6PY 0.00382 0.00404 -0.00005 0.00000 0.00000 100 6PZ -0.00010 -0.00004 0.00000 0.00000 0.00000 101 7D 0 0.00000 -0.00007 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00001 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00004 0.00000 0.00000 0.00000 105 7D-2 -0.00002 -0.00013 0.00000 0.00000 0.00000 106 8D 0 -0.00005 -0.00019 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000 109 8D+2 -0.00005 0.00010 0.00000 0.00000 0.00000 110 8D-2 -0.00015 -0.00042 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00006 0.00000 0.00000 0.00000 112 2S -0.00045 0.00101 0.00000 0.00000 0.00000 113 3S 0.00184 0.00460 0.00002 -0.00001 0.00000 114 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00013 -0.00085 0.00000 0.00000 0.00000 118 5PY 0.00010 -0.00003 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 6PX -0.00174 -0.00302 0.00000 0.00002 0.00000 121 6PY 0.00363 0.00193 -0.00002 -0.00003 0.00000 122 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 7D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00009 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 131 8D+2 -0.00001 0.00001 0.00000 0.00000 0.00000 132 8D-2 -0.00002 0.00001 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00008 0.00000 0.00000 0.00000 134 2S -0.00175 -0.00545 0.00000 -0.00001 0.00000 135 3S -0.00571 -0.00927 0.00000 0.00005 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY -0.00001 0.00005 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00002 -0.00005 0.00000 0.00000 0.00000 140 5PY 0.00257 0.00227 0.00000 0.00000 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX -0.00023 -0.00035 0.00000 0.00000 0.00000 143 6PY 0.00212 0.00220 0.00000 0.00006 0.00000 144 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 145 7D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 -0.00004 -0.00014 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00017 -0.00009 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 156 2S -0.00005 0.00030 0.00000 0.00000 0.00000 157 3S -0.00054 0.00074 0.00000 0.00000 0.00000 158 4PX -0.00015 0.00023 0.00000 0.00000 0.00000 159 4PY 0.00003 -0.00009 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00201 0.00028 0.00000 0.00000 0.00000 162 5PY 0.00031 0.00003 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 165 2S 0.00000 -0.00007 0.00000 0.00000 0.00000 166 3S -0.00008 -0.00036 0.00000 0.00000 0.00000 167 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000 168 4PY -0.00002 -0.00025 0.00000 0.00000 0.00000 169 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000 170 5PX 0.00040 0.00033 0.00000 0.00000 0.00000 171 5PY -0.00024 -0.00066 0.00000 0.00000 0.00000 172 5PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00001 0.00000 0.00000 0.00000 175 3S 0.00000 0.00010 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00005 0.00000 0.00000 0.00000 177 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 178 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 179 5PX -0.00001 0.00008 0.00000 0.00000 0.00000 180 5PY 0.00000 -0.00006 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 185 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00004 0.00000 0.00000 0.00000 189 5PY 0.00001 0.00010 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00000 0.00000 0.00000 193 3S 0.00000 0.00011 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00012 0.00000 0.00000 0.00000 198 5PY -0.00001 -0.00007 0.00000 0.00000 0.00000 199 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 201 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 202 3S -0.00010 -0.00055 0.00000 0.00000 0.00000 203 4PX 0.00000 -0.00010 0.00000 0.00000 0.00000 204 4PY -0.00002 -0.00011 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00039 0.00037 0.00000 0.00000 0.00000 207 5PY -0.00017 -0.00018 0.00000 0.00000 0.00000 208 5PZ -0.00004 0.00007 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 212 2S 0.00002 -0.00033 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00001 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 218 2S 0.00004 -0.00007 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.03660 52 5PY 0.00000 0.01983 53 5PZ 0.00000 0.00000 0.00448 54 6PX 0.00678 0.00000 0.00000 0.03341 55 6PY 0.00000 0.00347 0.00000 0.00000 0.01188 56 6PZ 0.00000 0.00000 0.00043 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00123 0.00000 0.00001 -0.00055 0.00000 68 2S 0.03087 0.00001 0.00030 0.00852 0.00001 69 3S 0.01193 -0.00002 0.00003 0.00568 0.00001 70 4PX 0.00080 0.00000 0.00001 0.00001 0.00000 71 4PY 0.00000 0.00003 0.00000 0.00000 -0.00002 72 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 73 5PX -0.00640 -0.00001 -0.00010 -0.00066 0.00000 74 5PY 0.00000 -0.00027 0.00000 -0.00001 0.00004 75 5PZ -0.00004 0.00000 0.00012 -0.00008 0.00000 76 6PX -0.00053 0.00000 -0.00003 0.00365 -0.00003 77 6PY 0.00000 0.00052 0.00000 0.00004 -0.00465 78 6PZ -0.00007 0.00000 -0.00020 0.00012 0.00000 79 7D 0 0.00072 0.00000 0.00011 -0.00006 0.00000 80 7D+1 0.00033 0.00000 0.00081 0.00003 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00002 82 7D+2 0.00261 0.00000 0.00011 0.00002 0.00000 83 7D-2 0.00000 0.00062 0.00000 0.00000 -0.00014 84 8D 0 0.00101 0.00000 0.00022 -0.00018 0.00000 85 8D+1 0.00053 0.00000 0.00185 0.00006 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005 87 8D+2 0.00349 0.00000 0.00019 0.00008 0.00000 88 8D-2 -0.00001 0.00135 0.00000 0.00000 -0.00032 89 5 Ag 1S 0.00002 0.00000 0.00000 -0.00027 0.00013 90 2S 0.00243 -0.00065 -0.00001 0.00295 0.00048 91 3S 0.00069 -0.00046 -0.00002 0.00394 0.00050 92 4PX 0.00000 0.00000 0.00000 -0.00003 0.00001 93 4PY -0.00003 0.00000 0.00000 -0.00010 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX -0.00024 0.00006 0.00000 0.00027 0.00005 96 5PY 0.00230 -0.00005 -0.00002 0.00152 -0.00005 97 5PZ 0.00001 -0.00001 -0.00003 0.00002 0.00000 98 6PX -0.00008 0.00051 -0.00001 0.00018 0.00010 99 6PY -0.00020 -0.00004 -0.00001 -0.00701 -0.00175 100 6PZ -0.00002 -0.00001 -0.00002 -0.00005 0.00002 101 7D 0 -0.00001 0.00000 0.00000 0.00001 -0.00001 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00002 0.00000 104 7D+2 0.00002 0.00000 0.00000 0.00000 -0.00005 105 7D-2 -0.00002 0.00001 0.00000 -0.00010 0.00000 106 8D 0 0.00000 -0.00001 0.00000 0.00003 -0.00003 107 8D+1 0.00000 0.00000 -0.00001 0.00001 -0.00001 108 8D-1 0.00000 0.00000 -0.00001 0.00006 0.00000 109 8D+2 0.00005 0.00001 0.00000 -0.00002 -0.00012 110 8D-2 -0.00011 0.00002 0.00000 -0.00024 -0.00001 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00002 0.00010 112 2S -0.00031 0.00012 -0.00001 -0.00158 0.00145 113 3S -0.00098 0.00009 -0.00001 -0.00449 0.00132 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00010 0.00042 0.00000 0.00007 0.00018 118 5PY 0.00036 0.00003 0.00000 -0.00016 0.00019 119 5PZ 0.00000 0.00001 -0.00001 0.00000 0.00002 120 6PX 0.00006 -0.00028 -0.00001 -0.00079 -0.00201 121 6PY 0.00019 0.00054 0.00001 -0.00235 0.00097 122 6PZ -0.00001 -0.00002 0.00001 -0.00008 0.00005 123 7D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 125 7D-1 0.00000 0.00000 0.00000 0.00001 -0.00001 126 7D+2 0.00000 0.00000 0.00000 -0.00003 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 128 8D 0 -0.00001 -0.00001 0.00000 -0.00007 0.00000 129 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00003 130 8D-1 0.00000 0.00000 0.00000 0.00003 -0.00002 131 8D+2 -0.00001 0.00000 0.00000 -0.00010 0.00000 132 8D-2 0.00000 -0.00001 0.00000 0.00001 -0.00009 133 7 Ag 1S 0.00000 0.00002 0.00000 0.00001 0.00014 134 2S -0.00001 0.00235 0.00000 0.00017 0.00237 135 3S 0.00006 0.00186 0.00000 0.00033 0.00191 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00001 0.00000 0.00000 0.00006 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX -0.00018 0.00003 0.00000 -0.00096 -0.00001 140 5PY -0.00005 -0.00024 0.00000 0.00000 -0.00039 141 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 142 6PX -0.00095 -0.00005 0.00000 -0.00464 -0.00018 143 6PY -0.00001 -0.00053 0.00000 0.00016 -0.00121 144 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000 145 7D 0 0.00000 0.00001 0.00000 0.00000 0.00001 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00004 0.00000 0.00001 -0.00003 149 7D-2 0.00000 0.00000 0.00000 -0.00002 0.00000 150 8D 0 0.00000 0.00002 0.00000 0.00000 0.00003 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 153 8D+2 0.00000 0.00012 0.00000 0.00003 -0.00008 154 8D-2 -0.00001 0.00000 0.00000 -0.00004 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 -0.00017 -0.00007 156 2S -0.00007 -0.00001 0.00000 0.00189 0.00085 157 3S -0.00023 -0.00013 0.00000 0.00225 0.00157 158 4PX 0.00012 -0.00002 0.00000 -0.00027 0.00004 159 4PY 0.00010 0.00001 0.00000 -0.00014 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 5PX 0.00018 -0.00027 0.00000 -0.00027 0.00052 162 5PY 0.00045 0.00001 0.00000 -0.00018 0.00001 163 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 -0.00008 -0.00001 165 2S 0.00000 0.00000 0.00000 0.00067 0.00011 166 3S -0.00009 0.00001 0.00000 -0.00042 -0.00003 167 4PX -0.00003 -0.00001 0.00000 -0.00043 -0.00018 168 4PY -0.00001 0.00001 0.00000 -0.00078 0.00001 169 4PZ -0.00001 0.00000 0.00000 0.00018 0.00005 170 5PX 0.00031 0.00001 -0.00001 -0.00037 -0.00038 171 5PY -0.00006 0.00005 0.00001 -0.00114 0.00005 172 5PZ 0.00003 0.00002 0.00000 -0.00014 -0.00001 173 10 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 2S 0.00000 0.00000 0.00000 0.00015 0.00004 175 3S 0.00001 0.00000 0.00000 0.00015 0.00005 176 4PX 0.00000 0.00000 0.00000 0.00047 0.00012 177 4PY 0.00000 0.00000 0.00000 -0.00021 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00011 0.00002 179 5PX 0.00003 0.00000 0.00000 0.00047 0.00011 180 5PY 0.00000 0.00000 0.00000 -0.00057 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00019 0.00003 182 11 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 183 2S 0.00000 0.00000 0.00000 0.00025 0.00004 184 3S 0.00000 0.00000 0.00000 0.00035 0.00008 185 4PX 0.00000 0.00000 0.00000 0.00029 0.00004 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 -0.00013 -0.00006 189 5PY 0.00001 0.00000 0.00000 0.00013 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00001 192 2S 0.00000 0.00000 0.00000 0.00026 0.00005 193 3S 0.00001 0.00000 0.00000 0.00028 0.00006 194 4PX 0.00000 0.00000 0.00000 0.00003 -0.00001 195 4PY 0.00000 0.00000 0.00000 0.00011 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00015 0.00002 197 5PX 0.00003 0.00001 0.00000 0.00031 0.00011 198 5PY -0.00003 0.00000 0.00000 0.00023 -0.00002 199 5PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 200 13 C 1S 0.00000 0.00000 0.00000 -0.00010 -0.00002 201 2S 0.00000 0.00000 0.00000 0.00068 0.00007 202 3S -0.00009 -0.00002 0.00000 0.00034 0.00003 203 4PX -0.00007 -0.00001 0.00000 -0.00007 -0.00001 204 4PY -0.00001 0.00001 0.00000 0.00027 -0.00002 205 4PZ 0.00000 0.00000 0.00000 0.00031 0.00006 206 5PX 0.00023 0.00013 -0.00002 0.00018 -0.00004 207 5PY -0.00004 0.00004 0.00000 0.00075 -0.00009 208 5PZ 0.00003 0.00000 0.00000 0.00026 0.00009 209 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 210 2S 0.00000 0.00000 0.00000 -0.00006 -0.00001 211 15 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00009 212 2S 0.00000 0.00001 -0.00001 -0.00012 -0.00021 213 16 H 1S 0.00000 0.00000 0.00000 -0.00013 -0.00002 214 2S 0.00000 0.00000 0.00000 -0.00024 -0.00004 215 17 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00001 216 2S 0.00000 0.00000 0.00000 -0.00023 -0.00004 217 18 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00011 218 2S -0.00005 -0.00001 -0.00001 -0.00031 -0.00015 56 57 58 59 60 56 6PZ 0.00274 57 7D 0 0.00000 1.50477 58 7D+1 0.00000 0.00000 1.50471 59 7D-1 0.00000 0.00000 0.00000 1.50363 60 7D+2 0.00000 0.00000 0.00000 0.00000 1.49190 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.17626 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.17947 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.17990 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.17643 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00003 0.00000 0.00000 0.00000 0.00000 68 2S -0.00030 0.00010 0.00007 0.00000 0.00065 69 3S -0.00017 0.00027 0.00006 0.00000 0.00073 70 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00003 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00014 0.00064 0.00032 0.00000 0.00264 74 5PY 0.00000 0.00000 0.00000 0.00003 0.00000 75 5PZ -0.00022 0.00010 0.00081 0.00000 0.00010 76 6PX -0.00021 -0.00004 0.00003 0.00000 0.00000 77 6PY 0.00000 0.00000 0.00000 0.00002 0.00000 78 6PZ -0.00100 0.00001 0.00014 0.00000 0.00001 79 7D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00001 80 7D+1 0.00006 -0.00001 -0.00001 0.00000 -0.00001 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00001 -0.00001 -0.00001 0.00000 -0.00008 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 -0.00002 -0.00001 0.00000 0.00001 85 8D+1 0.00012 -0.00002 -0.00004 0.00000 -0.00001 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00001 -0.00002 -0.00002 0.00000 -0.00031 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00006 0.00000 0.00000 0.00000 -0.00001 91 3S 0.00006 -0.00007 -0.00002 0.00000 -0.00005 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00003 0.00001 0.00000 0.00000 0.00001 96 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 5PZ -0.00004 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00001 -0.00001 -0.00001 0.00000 0.00000 99 6PY 0.00007 0.00002 -0.00003 0.00000 -0.00010 100 6PZ 0.00018 0.00000 -0.00003 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 -0.00003 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00000 0.00000 0.00000 0.00000 113 3S -0.00002 -0.00004 0.00000 0.00000 0.00001 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 119 5PZ 0.00004 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00005 -0.00001 0.00000 0.00001 -0.00004 121 6PY -0.00004 -0.00003 0.00001 -0.00001 0.00000 122 6PZ -0.00001 0.00000 -0.00001 0.00001 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 125 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 130 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 135 3S 0.00001 -0.00003 0.00000 0.00000 -0.00005 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00001 0.00000 0.00000 0.00002 141 5PZ 0.00004 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001 143 6PY 0.00000 0.00001 0.00000 0.00000 -0.00004 144 6PZ 0.00015 0.00000 0.00000 -0.00006 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 -0.00006 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 152 8D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00014 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ -0.00012 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00002 0.00000 0.00000 0.00000 0.00000 166 3S 0.00016 0.00000 0.00000 0.00000 0.00000 167 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 169 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00010 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00012 0.00000 0.00000 0.00000 0.00000 172 5PZ -0.00007 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00003 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 196 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00003 0.00000 0.00000 0.00000 0.00000 202 3S 0.00010 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 205 4PZ -0.00010 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00014 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00011 0.00000 0.00000 0.00000 0.00000 208 5PZ -0.00012 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 212 2S -0.00034 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S -0.00001 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S -0.00001 0.00000 0.00000 0.00000 0.00000 217 18 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 218 2S -0.00017 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7D-2 1.48388 62 8D 0 0.00000 0.11522 63 8D+1 0.00000 0.00000 0.11938 64 8D-1 0.00000 0.00000 0.00000 0.12001 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.11644 66 8D-2 0.17473 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00000 0.00003 0.00001 0.00000 0.00014 68 2S 0.00001 0.00024 0.00013 0.00000 0.00089 69 3S 0.00000 0.00060 0.00014 0.00000 0.00167 70 4PX 0.00000 -0.00008 -0.00003 0.00000 -0.00032 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00001 73 5PX 0.00000 0.00090 0.00053 0.00000 0.00358 74 5PY 0.00056 0.00000 0.00000 0.00006 0.00000 75 5PZ 0.00000 0.00020 0.00184 0.00000 0.00018 76 6PX 0.00000 -0.00010 0.00006 0.00000 0.00002 77 6PY -0.00023 0.00000 0.00000 0.00005 0.00000 78 6PZ 0.00000 0.00003 0.00034 0.00000 0.00002 79 7D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00002 80 7D+1 0.00000 -0.00002 -0.00005 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00003 -0.00002 0.00000 -0.00030 83 7D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00007 0.00008 0.00000 0.00008 85 8D+1 0.00000 0.00005 0.00049 0.00000 0.00008 86 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00010 0.00006 0.00000 0.00006 88 8D-2 -0.00031 0.00000 0.00000 0.00002 0.00001 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S -0.00001 -0.00003 0.00000 0.00000 -0.00010 91 3S 0.00006 -0.00019 -0.00005 0.00000 -0.00014 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00004 0.00001 -0.00001 0.00000 0.00003 96 5PY 0.00000 -0.00003 0.00000 0.00000 -0.00007 97 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 6PX 0.00002 -0.00003 -0.00001 0.00000 0.00000 99 6PY 0.00000 0.00005 -0.00008 0.00000 -0.00029 100 6PZ 0.00000 0.00001 -0.00008 -0.00003 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3S 0.00001 -0.00013 0.00000 -0.00001 0.00002 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 118 5PY 0.00000 -0.00001 0.00000 0.00000 0.00001 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00002 -0.00002 -0.00001 0.00002 -0.00012 121 6PY 0.00002 -0.00007 0.00003 -0.00002 0.00001 122 6PZ 0.00000 0.00001 -0.00004 0.00003 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00004 0.00000 0.00000 -0.00016 135 3S 0.00000 -0.00011 0.00000 0.00000 -0.00019 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00003 0.00000 0.00000 0.00008 141 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 6PX 0.00001 0.00000 0.00000 0.00000 -0.00003 143 6PY 0.00000 0.00003 0.00000 0.00000 -0.00009 144 6PZ 0.00000 0.00000 0.00001 -0.00016 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00001 0.00000 0.00000 -0.00001 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00001 0.00000 0.00000 0.00000 -0.00001 162 5PY 0.00000 0.00001 0.00000 0.00000 -0.00001 163 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00001 0.00001 0.00001 -0.00002 -0.00002 171 5PY 0.00000 -0.00001 0.00000 0.00000 0.00001 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00001 0.00000 0.00002 -0.00002 -0.00001 207 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 208 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8D-2 0.11470 67 4 Ag 1S 0.00000 1.97629 68 2S 0.00002 0.00442 0.44619 69 3S 0.00001 0.00195 0.13009 0.15873 70 4PX 0.00000 0.00000 0.00000 0.00000 2.00281 71 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00001 0.00000 0.00000 0.00000 -0.00180 74 5PY 0.00120 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6PX 0.00000 0.00000 0.00000 0.00000 0.00004 77 6PY -0.00055 0.00000 0.00000 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 -0.00030 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 87 8D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 88 8D-2 -0.00043 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00016 -0.00017 0.00000 90 2S -0.00008 0.00008 0.05367 0.01347 -0.00029 91 3S 0.00012 -0.00044 0.00771 -0.02332 0.00006 92 4PX 0.00000 0.00000 -0.00043 -0.00004 0.00000 93 4PY 0.00000 0.00000 -0.00195 -0.00051 0.00000 94 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 95 5PX 0.00012 0.00008 0.00368 0.00031 0.00000 96 5PY -0.00002 0.00186 0.03391 0.01216 0.00014 97 5PZ 0.00000 0.00005 0.00052 -0.00034 0.00001 98 6PX 0.00004 -0.00013 -0.00163 -0.00245 -0.00007 99 6PY -0.00003 -0.00113 0.00115 -0.00655 -0.00004 100 6PZ 0.00000 0.00005 -0.00119 -0.00089 0.00000 101 7D 0 0.00000 0.00000 0.00021 0.00031 0.00000 102 7D+1 0.00000 0.00000 0.00004 0.00006 0.00000 103 7D-1 0.00000 0.00000 0.00016 0.00014 0.00000 104 7D+2 0.00000 0.00000 0.00079 0.00047 -0.00002 105 7D-2 0.00000 0.00000 0.00026 0.00026 0.00000 106 8D 0 0.00000 0.00005 0.00058 0.00070 -0.00003 107 8D+1 0.00000 0.00001 0.00009 0.00013 0.00000 108 8D-1 0.00000 0.00004 0.00016 0.00031 -0.00004 109 8D+2 0.00000 0.00011 0.00121 0.00108 -0.00017 110 8D-2 -0.00001 0.00013 0.00004 0.00054 -0.00002 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 112 2S -0.00002 0.00000 -0.00263 -0.00568 0.00000 113 3S 0.00003 -0.00004 -0.00596 -0.00757 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 -0.00001 0.00005 0.00000 118 5PY -0.00001 0.00002 0.00303 0.00266 0.00000 119 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 6PX -0.00005 0.00001 0.00002 0.00011 0.00000 121 6PY 0.00006 -0.00013 0.00612 0.00399 0.00000 122 6PZ 0.00000 0.00000 0.00002 0.00003 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00011 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 126 7D+2 0.00000 0.00000 -0.00003 -0.00006 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 -0.00006 -0.00033 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 131 8D+2 0.00000 0.00000 -0.00024 -0.00022 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00003 0.00000 134 2S 0.00000 0.00000 -0.00035 0.00224 0.00000 135 3S 0.00000 0.00004 0.00138 0.00568 0.00001 136 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX -0.00001 0.00000 -0.00031 -0.00106 0.00000 140 5PY 0.00000 0.00000 0.00002 -0.00032 0.00000 141 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 6PX 0.00004 -0.00005 -0.00078 -0.00307 0.00000 143 6PY 0.00000 0.00009 0.00048 -0.00022 -0.00001 144 6PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 145 7D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00001 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00011 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 154 8D-2 0.00000 0.00000 -0.00001 0.00004 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 3S -0.00004 0.00000 0.00000 -0.00004 0.00000 158 4PX -0.00001 0.00000 0.00000 -0.00001 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00010 0.00000 0.00000 -0.00007 0.00000 162 5PY -0.00002 0.00000 0.00000 -0.00001 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00001 0.00000 0.00000 0.00001 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00005 0.00000 0.00000 -0.00003 0.00000 171 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00001 0.00000 0.00000 0.00001 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00007 0.00000 0.00000 0.00000 0.00000 207 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00002 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 71 72 73 74 75 71 4PY 2.00130 72 4PZ 0.00000 1.99659 73 5PX 0.00000 0.00000 0.03383 74 5PY -0.00063 0.00000 0.00000 0.01991 75 5PZ 0.00000 0.00183 0.00000 0.00000 0.00473 76 6PX 0.00000 0.00000 0.00573 0.00000 0.00000 77 6PY -0.00014 0.00000 0.00000 0.00362 0.00000 78 6PZ 0.00000 -0.00018 0.00000 0.00000 0.00040 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00059 0.00107 0.00004 90 2S -0.00137 -0.00007 0.00647 0.01391 0.00058 91 3S -0.00006 0.00001 -0.00122 -0.00191 -0.00055 92 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00015 0.00062 0.00005 94 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 95 5PX -0.00005 0.00000 0.00038 0.00005 -0.00002 96 5PY 0.00042 0.00000 0.00136 -0.00299 -0.00024 97 5PZ 0.00001 -0.00001 -0.00002 -0.00014 0.00006 98 6PX 0.00003 0.00000 0.00165 -0.00056 -0.00008 99 6PY 0.00000 0.00001 -0.00088 0.00059 -0.00015 100 6PZ 0.00001 0.00002 -0.00001 -0.00025 -0.00007 101 7D 0 -0.00001 0.00000 0.00010 0.00028 0.00037 102 7D+1 0.00000 0.00000 0.00000 0.00024 0.00013 103 7D-1 -0.00001 0.00000 0.00026 0.00052 0.00060 104 7D+2 -0.00001 0.00000 0.00111 0.00011 0.00013 105 7D-2 -0.00004 0.00000 -0.00004 0.00176 0.00024 106 8D 0 -0.00009 -0.00004 0.00013 0.00031 0.00069 107 8D+1 -0.00004 -0.00001 -0.00002 0.00041 0.00028 108 8D-1 -0.00009 -0.00003 0.00043 0.00075 0.00132 109 8D+2 -0.00002 -0.00001 0.00194 -0.00027 0.00021 110 8D-2 -0.00038 -0.00004 -0.00017 0.00252 0.00039 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00002 0.00000 112 2S -0.00001 0.00000 0.00002 0.00334 0.00001 113 3S 0.00001 0.00000 -0.00002 0.00276 0.00001 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 118 5PY 0.00000 0.00000 0.00002 0.00007 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 6PX 0.00000 0.00000 -0.00065 0.00000 0.00000 121 6PY 0.00000 0.00000 -0.00001 0.00005 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00003 123 7D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00002 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00004 0.00000 132 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00010 -0.00002 -0.00001 135 3S 0.00001 0.00000 -0.00068 -0.00053 0.00001 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00004 0.00036 0.00000 140 5PY 0.00000 0.00000 0.00039 0.00017 0.00001 141 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 6PX -0.00002 0.00000 0.00000 0.00017 0.00000 143 6PY 0.00000 0.00000 0.00013 0.00017 0.00002 144 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 154 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6PX 0.02309 77 6PY 0.00000 0.01185 78 6PZ 0.00000 0.00000 0.00272 79 7D 0 0.00000 0.00000 0.00000 1.50626 80 7D+1 0.00000 0.00000 0.00000 0.00000 1.50532 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.17671 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.17906 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S -0.00037 -0.00065 0.00004 0.00000 0.00000 90 2S 0.00116 -0.00109 -0.00109 0.00022 0.00007 91 3S 0.00012 -0.00527 -0.00057 0.00034 0.00007 92 4PX 0.00001 0.00001 0.00001 0.00000 0.00000 93 4PY -0.00012 0.00000 0.00000 -0.00001 0.00000 94 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 95 5PX 0.00070 -0.00033 -0.00010 0.00008 -0.00001 96 5PY 0.00021 0.00073 -0.00017 0.00039 0.00027 97 5PZ 0.00000 -0.00014 -0.00008 0.00040 0.00021 98 6PX -0.00057 -0.00011 -0.00002 -0.00002 -0.00001 99 6PY -0.00416 0.00395 -0.00040 -0.00001 0.00008 100 6PZ -0.00008 -0.00018 -0.00082 0.00001 0.00002 101 7D 0 0.00000 -0.00005 0.00001 -0.00001 -0.00001 102 7D+1 -0.00001 0.00001 0.00003 -0.00001 0.00000 103 7D-1 0.00006 0.00000 -0.00005 -0.00003 0.00000 104 7D+2 -0.00014 -0.00008 0.00000 0.00000 -0.00001 105 7D-2 -0.00002 0.00000 0.00001 -0.00001 0.00000 106 8D 0 0.00000 -0.00011 0.00002 0.00000 -0.00001 107 8D+1 -0.00002 0.00003 0.00006 -0.00002 0.00000 108 8D-1 0.00013 -0.00001 -0.00013 -0.00006 -0.00001 109 8D+2 -0.00034 -0.00019 0.00000 0.00001 -0.00005 110 8D-2 -0.00003 0.00001 0.00002 -0.00004 0.00000 111 6 Ag 1S -0.00001 -0.00012 0.00000 0.00000 0.00000 112 2S -0.00004 0.00529 -0.00002 0.00000 0.00000 113 3S -0.00014 0.00282 -0.00003 -0.00011 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00059 0.00000 0.00000 0.00000 0.00000 118 5PY -0.00002 0.00011 -0.00001 -0.00001 0.00000 119 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 120 6PX -0.00464 0.00009 0.00000 0.00000 0.00000 121 6PY -0.00010 -0.00139 -0.00002 -0.00002 0.00000 122 6PZ 0.00000 0.00002 0.00013 0.00000 0.00000 123 7D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00001 0.00000 0.00000 126 7D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 127 7D-2 -0.00010 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 129 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00001 0.00003 0.00000 0.00000 131 8D+2 -0.00001 -0.00004 0.00000 0.00000 0.00000 132 8D-2 -0.00027 0.00001 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00002 -0.00002 0.00000 0.00000 0.00000 134 2S -0.00124 0.00277 -0.00001 0.00000 0.00000 135 3S -0.00229 0.00104 0.00000 -0.00003 0.00000 136 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4PY 0.00001 -0.00003 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00016 0.00000 0.00000 0.00000 140 5PY -0.00003 0.00043 -0.00002 0.00000 0.00000 141 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 142 6PX -0.00115 -0.00167 -0.00006 -0.00002 0.00000 143 6PY -0.00146 0.00087 0.00004 -0.00001 0.00001 144 6PZ 0.00004 -0.00004 -0.00002 0.00000 0.00001 145 7D 0 -0.00001 -0.00003 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00001 -0.00001 0.00000 0.00000 147 7D-1 0.00001 -0.00001 0.00001 0.00000 0.00000 148 7D+2 -0.00006 0.00001 0.00000 0.00000 0.00000 149 7D-2 -0.00001 0.00001 0.00000 0.00000 0.00000 150 8D 0 -0.00002 -0.00007 0.00001 0.00000 0.00000 151 8D+1 0.00000 0.00002 -0.00003 0.00000 0.00000 152 8D-1 0.00002 -0.00002 0.00003 0.00000 0.00000 153 8D+2 -0.00016 0.00002 0.00000 0.00000 0.00000 154 8D-2 -0.00001 0.00003 0.00000 0.00000 0.00000 155 8 N 1S -0.00001 0.00001 0.00000 0.00000 0.00000 156 2S 0.00011 -0.00007 0.00000 0.00000 0.00000 157 3S 0.00008 -0.00013 0.00000 0.00000 0.00000 158 4PX -0.00012 0.00001 0.00000 0.00000 0.00000 159 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00026 -0.00006 0.00000 0.00000 0.00000 162 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00003 -0.00001 0.00000 0.00000 0.00000 166 3S -0.00001 0.00000 0.00000 0.00000 0.00000 167 4PX -0.00003 0.00002 0.00000 0.00000 0.00000 168 4PY -0.00007 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00009 0.00005 0.00000 0.00000 0.00000 171 5PY -0.00017 -0.00001 -0.00001 0.00000 0.00000 172 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00002 -0.00001 0.00000 0.00000 0.00000 177 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00001 -0.00001 0.00000 0.00000 0.00000 180 5PY -0.00004 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00001 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00001 -0.00001 0.00000 0.00000 0.00000 198 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00003 -0.00001 0.00000 0.00000 0.00000 202 3S 0.00002 -0.00001 0.00000 0.00000 0.00000 203 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00005 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00001 0.00001 -0.00002 0.00000 0.00000 207 5PY 0.00013 0.00001 -0.00001 0.00000 0.00000 208 5PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 212 2S 0.00001 0.00002 0.00002 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 218 2S 0.00002 0.00000 0.00001 0.00000 0.00000 81 82 83 84 85 81 7D-1 1.50352 82 7D+2 0.00000 1.49380 83 7D-2 0.00000 0.00000 1.48496 84 8D 0 0.00000 0.00000 0.00000 0.11568 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.11879 86 8D-1 0.17887 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.17613 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.17510 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00004 0.00001 90 2S 0.00016 -0.00004 0.00095 0.00041 0.00010 91 3S 0.00011 0.00015 0.00081 0.00078 0.00016 92 4PX 0.00000 -0.00002 0.00000 -0.00002 0.00000 93 4PY -0.00001 -0.00001 -0.00005 -0.00011 -0.00004 94 4PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 95 5PX 0.00019 0.00136 -0.00012 0.00008 -0.00002 96 5PY 0.00061 0.00007 0.00202 0.00044 0.00045 97 5PZ 0.00063 0.00012 0.00025 0.00076 0.00045 98 6PX 0.00000 -0.00009 -0.00010 -0.00006 -0.00004 99 6PY 0.00000 0.00008 0.00000 -0.00002 0.00019 100 6PZ 0.00006 0.00000 0.00001 0.00002 0.00006 101 7D 0 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 102 7D+1 0.00000 -0.00001 0.00000 -0.00003 0.00000 103 7D-1 0.00000 -0.00001 -0.00004 -0.00006 -0.00002 104 7D+2 0.00000 0.00001 -0.00010 0.00004 -0.00007 105 7D-2 -0.00004 -0.00010 -0.00002 -0.00002 -0.00001 106 8D 0 -0.00007 -0.00002 0.00003 0.00003 0.00005 107 8D+1 -0.00003 -0.00003 0.00001 0.00002 0.00000 108 8D-1 -0.00006 -0.00002 -0.00009 0.00012 0.00009 109 8D+2 -0.00001 -0.00004 -0.00058 0.00003 -0.00004 110 8D-2 -0.00005 -0.00034 0.00003 -0.00001 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00003 0.00000 -0.00005 0.00000 113 3S 0.00001 -0.00007 0.00000 -0.00033 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00002 0.00000 -0.00004 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 -0.00014 0.00000 0.00001 121 6PY 0.00000 -0.00003 0.00000 -0.00004 0.00000 122 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3S 0.00000 0.00001 0.00001 -0.00010 0.00001 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 140 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00001 -0.00003 0.00001 -0.00006 0.00000 143 6PY -0.00001 0.00001 -0.00005 -0.00002 0.00003 144 6PZ -0.00001 0.00000 0.00000 0.00001 0.00002 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D-1 0.11867 87 8D+2 0.00000 0.11588 88 8D-2 0.00000 0.00000 0.11510 89 5 Ag 1S 0.00003 0.00006 0.00018 1.97088 90 2S 0.00021 -0.00026 0.00146 0.00628 0.43168 91 3S 0.00023 0.00032 0.00186 -0.00462 0.06473 92 4PX -0.00004 -0.00018 0.00001 0.00000 0.00000 93 4PY -0.00010 -0.00009 -0.00038 0.00000 0.00000 94 4PZ -0.00004 -0.00002 -0.00003 0.00000 0.00000 95 5PX 0.00031 0.00247 -0.00046 0.00000 0.00000 96 5PY 0.00093 -0.00020 0.00290 0.00000 0.00000 97 5PZ 0.00142 0.00020 0.00041 0.00000 0.00000 98 6PX 0.00000 -0.00022 -0.00026 0.00000 0.00000 99 6PY -0.00002 0.00024 0.00001 0.00000 0.00000 100 6PZ 0.00015 0.00001 0.00003 0.00000 0.00000 101 7D 0 -0.00008 -0.00004 0.00000 0.00000 0.00000 102 7D+1 -0.00004 -0.00003 0.00000 0.00000 0.00000 103 7D-1 -0.00005 -0.00002 -0.00012 0.00000 0.00000 104 7D+2 0.00002 -0.00009 -0.00059 0.00000 0.00000 105 7D-2 -0.00007 -0.00035 -0.00007 0.00000 0.00000 106 8D 0 0.00008 -0.00002 0.00002 0.00000 0.00000 107 8D+1 0.00002 0.00006 0.00000 0.00000 0.00000 108 8D-1 0.00006 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00002 -0.00023 -0.00068 0.00000 0.00000 110 8D-2 0.00010 -0.00004 0.00001 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00013 112 2S 0.00000 -0.00023 0.00000 0.00017 0.06116 113 3S 0.00002 -0.00024 -0.00001 0.00000 0.01068 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00036 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00166 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 117 5PX 0.00000 0.00000 -0.00001 0.00069 0.00750 118 5PY 0.00001 0.00004 0.00000 0.00140 0.01558 119 5PZ 0.00000 0.00000 0.00000 0.00005 0.00050 120 6PX 0.00000 0.00001 -0.00038 -0.00045 0.00228 121 6PY 0.00001 -0.00006 -0.00001 -0.00076 -0.00192 122 6PZ 0.00003 0.00000 0.00000 0.00004 -0.00112 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00030 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00007 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00017 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00001 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00111 128 8D 0 0.00000 -0.00001 0.00000 0.00005 0.00059 129 8D+1 0.00000 0.00000 0.00000 0.00001 0.00008 130 8D-1 0.00000 0.00000 0.00000 0.00004 0.00024 131 8D+2 0.00000 -0.00002 0.00000 0.00008 -0.00022 132 8D-2 0.00000 0.00000 0.00000 0.00020 0.00156 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00180 135 3S 0.00002 0.00002 0.00003 0.00004 -0.00201 136 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 -0.00001 0.00000 0.00002 0.00296 140 5PY 0.00000 0.00001 -0.00001 0.00000 -0.00051 141 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 6PX 0.00003 -0.00010 0.00002 -0.00031 0.00394 143 6PY -0.00002 0.00002 -0.00014 0.00017 0.00072 144 6PZ -0.00003 0.00000 0.00000 0.00000 0.00008 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 149 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 150 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00005 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00009 154 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00013 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.11814 92 4PX 0.00000 2.00181 93 4PY 0.00000 0.00000 2.00895 94 4PZ 0.00000 0.00000 0.00000 1.99706 95 5PX 0.00000 -0.00068 0.00000 0.00000 0.01876 96 5PY 0.00000 0.00000 -0.00467 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00156 0.00000 98 6PX 0.00000 -0.00017 0.00000 0.00000 0.00214 99 6PY 0.00000 0.00000 0.00032 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S -0.00025 0.00000 0.00000 0.00000 0.00007 112 2S 0.00670 -0.00045 -0.00216 -0.00005 0.00280 113 3S -0.02835 -0.00001 -0.00039 0.00001 -0.00051 114 4PX 0.00003 0.00000 0.00000 0.00000 -0.00001 115 4PY -0.00001 0.00000 0.00000 0.00000 -0.00006 116 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00055 -0.00001 0.00010 0.00000 0.00069 118 5PY -0.00298 -0.00002 0.00056 0.00001 0.00010 119 5PZ -0.00055 0.00000 0.00003 0.00000 -0.00002 120 6PX -0.00016 -0.00003 -0.00012 0.00000 0.00112 121 6PY -0.00682 0.00003 0.00000 0.00000 -0.00041 122 6PZ -0.00058 0.00001 0.00000 0.00002 -0.00010 123 7D 0 0.00036 0.00000 -0.00002 0.00000 0.00007 124 7D+1 0.00006 0.00000 -0.00001 0.00000 -0.00001 125 7D-1 0.00012 0.00000 -0.00001 0.00000 0.00017 126 7D+2 0.00019 -0.00003 -0.00002 0.00000 0.00155 127 7D-2 0.00078 0.00000 -0.00007 0.00000 -0.00017 128 8D 0 0.00080 -0.00003 -0.00017 -0.00005 0.00007 129 8D+1 0.00013 0.00000 -0.00004 -0.00001 -0.00002 130 8D-1 0.00027 -0.00004 -0.00012 -0.00006 0.00027 131 8D+2 0.00041 -0.00024 -0.00016 -0.00002 0.00278 132 8D-2 0.00180 0.00001 -0.00050 -0.00004 -0.00052 133 7 Ag 1S 0.00013 0.00000 0.00000 0.00000 0.00001 134 2S -0.00003 0.00000 0.00000 0.00000 0.00078 135 3S 0.00239 0.00003 0.00008 0.00000 -0.00006 136 4PX 0.00005 0.00000 0.00000 0.00000 0.00002 137 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00118 0.00000 -0.00003 0.00000 -0.00046 140 5PY -0.00038 0.00000 0.00000 0.00000 0.00000 141 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00236 -0.00001 -0.00009 0.00000 0.00003 143 6PY 0.00132 0.00000 0.00000 0.00000 0.00010 144 6PZ 0.00008 0.00000 0.00000 0.00000 0.00004 145 7D 0 -0.00005 0.00000 0.00000 0.00000 0.00001 146 7D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00004 0.00000 0.00000 0.00000 0.00001 149 7D-2 0.00003 0.00000 0.00000 0.00000 0.00005 150 8D 0 -0.00014 0.00000 0.00000 0.00000 0.00003 151 8D+1 -0.00006 0.00000 0.00000 0.00000 -0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00012 0.00000 0.00000 0.00000 0.00001 154 8D-2 0.00006 0.00000 0.00000 0.00000 0.00014 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00001 0.00000 0.00000 0.00000 0.00000 157 3S -0.00002 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00001 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00001 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 5PY 0.05753 97 5PZ 0.00000 0.00662 98 6PX 0.00000 0.00000 0.00842 99 6PY 0.00485 0.00000 0.00000 0.03793 100 6PZ 0.00000 0.00060 0.00000 0.00000 0.00325 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00206 0.00005 -0.00008 -0.00095 0.00006 112 2S 0.03391 0.00014 -0.00226 0.00031 -0.00115 113 3S 0.00851 -0.00062 -0.00286 -0.00950 -0.00073 114 4PX 0.00013 0.00001 -0.00009 -0.00006 0.00000 115 4PY 0.00038 0.00001 0.00004 0.00000 0.00001 116 4PZ -0.00002 -0.00001 0.00000 0.00001 0.00002 117 5PX 0.00187 -0.00006 0.00180 -0.00076 -0.00001 118 5PY -0.00236 -0.00010 -0.00060 0.00087 -0.00024 119 5PZ -0.00006 0.00004 -0.00007 -0.00017 -0.00015 120 6PX 0.00026 -0.00001 -0.00147 -0.00412 -0.00008 121 6PY 0.00094 -0.00014 0.00006 0.00514 -0.00017 122 6PZ -0.00015 -0.00008 -0.00001 -0.00042 -0.00095 123 7D 0 0.00042 0.00038 -0.00002 -0.00001 0.00001 124 7D+1 0.00021 0.00023 -0.00001 0.00006 0.00002 125 7D-1 0.00055 0.00081 0.00000 0.00000 0.00007 126 7D+2 0.00013 0.00013 -0.00010 0.00004 0.00000 127 7D-2 0.00199 0.00021 -0.00014 0.00000 0.00001 128 8D 0 0.00046 0.00070 -0.00006 -0.00003 0.00002 129 8D+1 0.00035 0.00050 -0.00001 0.00014 0.00005 130 8D-1 0.00082 0.00177 0.00000 -0.00002 0.00017 131 8D+2 -0.00022 0.00021 -0.00023 0.00014 0.00001 132 8D-2 0.00278 0.00034 -0.00034 0.00001 0.00002 133 7 Ag 1S 0.00000 0.00000 0.00019 -0.00015 0.00000 134 2S 0.00009 0.00001 0.00479 0.00413 -0.00010 135 3S -0.00214 0.00002 0.00412 0.00388 -0.00003 136 4PX -0.00003 0.00000 0.00005 -0.00004 0.00000 137 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00261 0.00000 -0.00011 -0.00017 -0.00002 140 5PY 0.00002 -0.00001 0.00049 0.00000 -0.00002 141 5PZ -0.00001 -0.00004 -0.00001 -0.00002 0.00000 142 6PX 0.00123 0.00000 0.00022 -0.00701 -0.00006 143 6PY -0.00005 0.00001 -0.00005 -0.00130 0.00002 144 6PZ 0.00001 -0.00003 0.00000 0.00008 0.00020 145 7D 0 -0.00001 0.00000 -0.00001 0.00002 0.00000 146 7D+1 0.00000 0.00000 0.00000 -0.00004 -0.00004 147 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 148 7D+2 -0.00001 0.00000 0.00000 -0.00014 0.00000 149 7D-2 0.00000 0.00000 0.00001 0.00001 0.00000 150 8D 0 -0.00002 0.00000 -0.00002 0.00006 0.00001 151 8D+1 0.00000 -0.00001 -0.00001 -0.00009 -0.00010 152 8D-1 0.00000 -0.00001 0.00000 0.00000 -0.00002 153 8D+2 -0.00005 0.00000 -0.00001 -0.00039 0.00000 154 8D-2 -0.00003 0.00000 0.00003 0.00001 -0.00001 155 8 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00007 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00020 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00022 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00007 0.00000 -0.00001 171 5PY 0.00000 0.00000 0.00000 -0.00003 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 202 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00007 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 208 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 0.00002 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 218 2S 0.00000 0.00000 0.00005 0.00000 0.00000 101 102 103 104 105 101 7D 0 1.50656 102 7D+1 0.00000 1.50646 103 7D-1 0.00000 0.00000 1.50497 104 7D+2 0.00000 0.00000 0.00000 1.47415 105 7D-2 0.00000 0.00000 0.00000 0.00000 1.49876 106 8D 0 0.17599 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.17898 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.17753 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.17305 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.17823 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00028 0.00004 0.00018 0.00102 0.00031 113 3S 0.00035 0.00005 0.00014 0.00056 0.00030 114 4PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 115 4PY -0.00002 0.00000 -0.00002 -0.00002 -0.00007 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00011 0.00000 0.00023 0.00128 -0.00004 118 5PY 0.00035 0.00021 0.00052 0.00017 0.00192 119 5PZ 0.00037 0.00015 0.00083 0.00014 0.00021 120 6PX 0.00000 0.00000 0.00005 -0.00014 -0.00001 121 6PY -0.00005 0.00001 0.00000 -0.00007 0.00000 122 6PZ 0.00001 0.00003 -0.00006 0.00000 0.00001 123 7D 0 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 124 7D+1 -0.00001 0.00000 0.00000 -0.00002 0.00000 125 7D-1 -0.00004 0.00000 -0.00001 -0.00001 -0.00004 126 7D+2 -0.00001 -0.00002 -0.00001 0.00002 -0.00017 127 7D-2 -0.00001 0.00000 -0.00004 -0.00017 -0.00001 128 8D 0 -0.00002 -0.00003 -0.00008 0.00005 -0.00003 129 8D+1 -0.00002 0.00000 -0.00003 -0.00008 0.00000 130 8D-1 -0.00010 -0.00006 -0.00010 0.00001 -0.00008 131 8D+2 -0.00005 -0.00003 -0.00002 -0.00006 -0.00047 132 8D-2 0.00000 0.00000 -0.00013 -0.00081 -0.00005 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 135 3S -0.00006 0.00000 0.00001 0.00004 -0.00015 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00001 -0.00002 140 5PY 0.00000 0.00000 0.00000 0.00001 0.00001 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00002 0.00000 0.00003 -0.00002 -0.00011 143 6PY -0.00001 0.00000 0.00000 -0.00004 0.00000 144 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8D 0 0.11487 107 8D+1 0.00000 0.11861 108 8D-1 0.00000 0.00000 0.11679 109 8D+2 0.00000 0.00000 0.00000 0.11329 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.11831 111 6 Ag 1S 0.00006 0.00001 0.00004 0.00015 0.00013 112 2S 0.00065 0.00008 0.00019 0.00141 0.00020 113 3S 0.00078 0.00011 0.00031 0.00127 0.00064 114 4PX -0.00004 0.00000 -0.00005 -0.00024 -0.00001 115 4PY -0.00015 -0.00004 -0.00012 -0.00007 -0.00053 116 4PZ -0.00005 -0.00001 -0.00006 -0.00002 -0.00004 117 5PX 0.00013 -0.00001 0.00039 0.00220 -0.00013 118 5PY 0.00036 0.00035 0.00073 -0.00028 0.00270 119 5PZ 0.00068 0.00033 0.00176 0.00022 0.00034 120 6PX 0.00000 0.00000 0.00012 -0.00033 -0.00001 121 6PY -0.00013 0.00002 -0.00002 -0.00019 0.00002 122 6PZ 0.00001 0.00007 -0.00016 0.00000 0.00001 123 7D 0 -0.00001 -0.00003 -0.00009 0.00001 -0.00005 124 7D+1 -0.00001 0.00000 -0.00002 -0.00006 0.00000 125 7D-1 -0.00010 -0.00004 -0.00011 -0.00002 -0.00007 126 7D+2 -0.00003 -0.00004 -0.00003 -0.00002 -0.00050 127 7D-2 0.00003 0.00001 -0.00011 -0.00083 0.00003 128 8D 0 0.00005 0.00001 0.00008 0.00003 -0.00001 129 8D+1 0.00003 0.00000 0.00009 -0.00005 0.00000 130 8D-1 0.00006 0.00000 0.00005 0.00001 0.00006 131 8D+2 -0.00001 0.00004 0.00000 -0.00019 -0.00011 132 8D-2 0.00002 0.00000 -0.00004 -0.00092 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00006 0.00000 0.00000 -0.00003 -0.00019 135 3S -0.00017 -0.00001 0.00004 0.00009 -0.00047 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00001 0.00000 0.00000 0.00004 -0.00010 140 5PY 0.00000 0.00000 0.00000 0.00001 0.00001 141 5PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 142 6PX 0.00004 0.00000 0.00008 -0.00006 -0.00026 143 6PY -0.00003 0.00000 0.00000 -0.00011 0.00000 144 6PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 -0.00001 -0.00002 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 6 Ag 1S 1.97395 112 2S 0.00530 0.44500 113 3S -0.00044 0.10913 0.15228 114 4PX 0.00000 0.00000 0.00000 2.00472 115 4PY 0.00000 0.00000 0.00000 0.00000 2.00230 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 -0.00273 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 -0.00093 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 0.00000 0.00010 0.00000 121 6PY 0.00000 0.00000 0.00000 0.00000 -0.00013 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 -0.00008 -0.00072 0.00000 0.00000 134 2S -0.00006 0.02995 -0.00549 -0.00209 0.00000 135 3S -0.00034 -0.01139 -0.04337 -0.00046 -0.00001 136 4PX 0.00000 -0.00178 -0.00035 0.00000 0.00000 137 4PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 138 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 5PX 0.00166 0.03034 0.00695 0.00103 0.00004 140 5PY -0.00002 0.00012 0.00027 -0.00002 0.00003 141 5PZ 0.00001 0.00010 -0.00007 0.00001 0.00000 142 6PX -0.00077 0.00669 0.00293 0.00000 -0.00001 143 6PY 0.00002 -0.00015 -0.00021 0.00001 -0.00002 144 6PZ 0.00002 -0.00029 -0.00012 0.00000 0.00000 145 7D 0 0.00000 0.00018 0.00033 -0.00001 0.00000 146 7D+1 0.00000 0.00007 0.00004 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00110 0.00098 -0.00006 0.00000 149 7D-2 0.00000 -0.00008 -0.00002 0.00000 0.00000 150 8D 0 0.00005 0.00036 0.00072 -0.00015 0.00000 151 8D+1 0.00001 0.00010 0.00008 -0.00003 0.00000 152 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000 153 8D+2 0.00022 0.00163 0.00224 -0.00051 -0.00002 154 8D-2 0.00000 -0.00019 -0.00006 -0.00002 -0.00007 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00001 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00002 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 1.99680 117 5PX 0.00000 0.04139 118 5PY 0.00000 0.00000 0.02196 119 5PZ 0.00174 0.00000 0.00000 0.00545 120 6PX 0.00000 0.00626 0.00000 0.00000 0.02618 121 6PY 0.00000 0.00000 0.00410 0.00000 0.00000 122 6PZ -0.00018 0.00000 0.00000 0.00048 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00159 0.00005 0.00000 -0.00094 134 2S -0.00001 0.03530 0.00029 0.00008 0.00374 135 3S 0.00001 0.00909 0.00003 -0.00017 -0.00027 136 4PX 0.00000 0.00093 0.00004 0.00000 -0.00001 137 4PY 0.00000 -0.00003 0.00002 0.00000 0.00001 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX -0.00001 -0.00713 -0.00015 0.00002 -0.00028 140 5PY 0.00000 0.00001 -0.00013 0.00000 -0.00009 141 5PZ -0.00001 -0.00003 0.00000 0.00012 0.00000 142 6PX 0.00000 -0.00036 -0.00002 -0.00003 0.00455 143 6PY 0.00000 -0.00007 -0.00013 0.00000 0.00028 144 6PZ 0.00003 -0.00008 0.00000 -0.00035 -0.00013 145 7D 0 0.00000 0.00078 0.00001 0.00007 -0.00005 146 7D+1 0.00000 0.00021 0.00000 0.00116 0.00002 147 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 148 7D+2 0.00000 0.00297 0.00006 0.00007 0.00000 149 7D-2 0.00000 0.00007 0.00078 0.00000 0.00000 150 8D 0 -0.00001 0.00104 0.00002 0.00014 -0.00012 151 8D+1 -0.00007 0.00033 0.00001 0.00253 0.00003 152 8D-1 0.00000 0.00001 0.00005 0.00000 0.00000 153 8D+2 0.00000 0.00377 0.00011 0.00011 0.00002 154 8D-2 0.00000 0.00012 0.00163 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 156 2S 0.00000 0.00000 0.00000 0.00000 0.00008 157 3S 0.00000 0.00000 0.00000 0.00000 0.00007 158 4PX 0.00000 0.00000 0.00000 0.00000 -0.00014 159 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 -0.00002 0.00000 0.00000 -0.00028 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00004 166 3S 0.00000 0.00000 0.00000 0.00000 0.00004 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 170 5PX 0.00000 0.00000 0.00000 0.00000 -0.00011 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00015 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00004 202 3S 0.00000 0.00000 0.00000 0.00000 0.00006 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00003 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 206 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00008 208 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 212 2S 0.00000 0.00000 0.00000 0.00000 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 218 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 121 122 123 124 125 121 6PY 0.01508 122 6PZ 0.00000 0.00311 123 7D 0 0.00000 0.00000 1.50637 124 7D+1 0.00000 0.00000 0.00000 1.50573 125 7D-1 0.00000 0.00000 0.00000 0.00000 1.50411 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.17628 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.17882 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.17878 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S -0.00002 0.00002 0.00000 0.00000 0.00000 134 2S -0.00006 -0.00059 0.00019 0.00001 0.00000 135 3S 0.00002 -0.00029 0.00041 0.00000 0.00000 136 4PX -0.00001 0.00000 -0.00001 0.00000 0.00000 137 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 139 5PX 0.00006 -0.00005 0.00081 0.00021 0.00000 140 5PY 0.00093 0.00000 0.00000 0.00000 0.00000 141 5PZ 0.00000 -0.00020 0.00007 0.00109 0.00001 142 6PX -0.00042 0.00010 -0.00006 0.00001 0.00000 143 6PY -0.00529 0.00000 0.00000 0.00000 0.00002 144 6PZ -0.00001 -0.00110 0.00000 0.00006 0.00000 145 7D 0 0.00000 0.00001 -0.00002 -0.00001 0.00000 146 7D+1 0.00000 0.00016 -0.00001 -0.00003 0.00000 147 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00001 0.00001 -0.00002 -0.00001 0.00000 149 7D-2 -0.00018 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00002 -0.00002 -0.00002 0.00000 151 8D+1 0.00001 0.00040 -0.00001 -0.00013 0.00000 152 8D-1 0.00004 0.00000 0.00000 0.00000 -0.00001 153 8D+2 -0.00002 0.00001 -0.00003 -0.00001 0.00000 154 8D-2 -0.00042 0.00000 -0.00001 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00005 0.00000 0.00000 0.00000 0.00000 157 3S -0.00011 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00003 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3S -0.00001 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 170 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 171 5PY -0.00001 -0.00001 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S -0.00001 0.00000 0.00000 0.00000 0.00000 202 3S -0.00001 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00004 -0.00001 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 212 2S 0.00001 0.00002 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 218 2S 0.00002 0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 7D+2 1.49423 127 7D-2 0.00000 1.48112 128 8D 0 0.00000 0.00000 0.11518 129 8D+1 0.00000 0.00000 0.00000 0.11845 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.11852 131 8D+2 0.17655 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.17498 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00005 0.00001 0.00000 134 2S 0.00076 0.00014 0.00045 -0.00001 0.00000 135 3S 0.00074 0.00008 0.00092 -0.00001 0.00000 136 4PX -0.00005 0.00000 -0.00015 -0.00003 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 -0.00001 -0.00007 0.00000 139 5PX 0.00266 0.00013 0.00108 0.00032 0.00001 140 5PY 0.00008 0.00072 0.00000 -0.00001 -0.00001 141 5PZ 0.00007 0.00000 0.00014 0.00238 0.00002 142 6PX 0.00002 0.00000 -0.00018 0.00003 0.00001 143 6PY 0.00000 -0.00022 0.00000 -0.00001 0.00004 144 6PZ 0.00000 0.00000 0.00000 0.00012 -0.00001 145 7D 0 -0.00003 0.00000 -0.00002 -0.00001 0.00000 146 7D+1 -0.00001 0.00000 -0.00001 -0.00011 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 148 7D+2 -0.00014 -0.00001 0.00003 -0.00001 0.00000 149 7D-2 -0.00001 -0.00004 -0.00001 0.00000 0.00000 150 8D 0 0.00002 0.00001 0.00011 0.00004 0.00000 151 8D+1 -0.00002 0.00000 0.00005 0.00055 0.00001 152 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00001 153 8D+2 -0.00045 -0.00005 0.00010 0.00005 -0.00001 154 8D-2 0.00002 -0.00044 -0.00001 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 8D+2 0.11644 132 8D-2 0.00000 0.11525 133 7 Ag 1S 0.00021 0.00001 1.97517 134 2S 0.00082 0.00029 0.00481 0.46122 135 3S 0.00167 0.00018 0.00169 0.11740 0.14680 136 4PX -0.00046 -0.00001 0.00000 0.00000 0.00000 137 4PY 0.00000 -0.00008 0.00000 0.00000 0.00000 138 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00332 0.00019 0.00000 0.00000 0.00000 140 5PY 0.00015 0.00153 0.00000 0.00000 0.00000 141 5PZ 0.00012 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00007 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00001 -0.00053 0.00000 0.00000 0.00000 144 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 145 7D 0 -0.00003 0.00001 0.00000 0.00000 0.00000 146 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00038 -0.00009 0.00000 0.00000 0.00000 149 7D-2 0.00000 -0.00039 0.00000 0.00000 0.00000 150 8D 0 0.00010 0.00001 0.00000 0.00000 0.00000 151 8D+1 0.00003 -0.00001 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000 153 8D+2 -0.00001 -0.00011 0.00000 0.00000 0.00000 154 8D-2 0.00010 -0.00051 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 156 2S 0.00000 0.00000 0.00000 -0.00002 0.00027 157 3S 0.00000 0.00000 0.00000 -0.00030 0.00090 158 4PX 0.00000 0.00000 0.00000 -0.00008 0.00037 159 4PY 0.00000 0.00000 0.00000 0.00002 -0.00005 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00121 0.00093 162 5PY 0.00000 0.00000 0.00000 0.00022 0.00010 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 165 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 166 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00008 168 4PY 0.00000 0.00000 0.00000 -0.00001 -0.00021 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 170 5PX 0.00000 0.00000 0.00000 0.00003 -0.00018 171 5PY 0.00000 0.00000 0.00000 -0.00018 -0.00059 172 5PZ 0.00000 0.00000 0.00000 0.00002 0.00009 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00005 176 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 179 5PX 0.00000 0.00000 0.00000 -0.00002 -0.00004 180 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 181 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 184 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3S 0.00000 0.00000 0.00000 0.00000 0.00002 194 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 197 5PX 0.00000 0.00000 0.00000 -0.00001 0.00009 198 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 202 3S 0.00000 0.00000 0.00000 -0.00002 -0.00038 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 204 4PY 0.00000 0.00000 0.00000 -0.00001 -0.00009 205 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 206 5PX 0.00000 0.00000 0.00000 0.00020 0.00017 207 5PY 0.00000 0.00000 0.00000 -0.00011 -0.00018 208 5PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 212 2S 0.00000 0.00000 0.00000 0.00003 -0.00037 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00001 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 218 2S 0.00000 0.00000 0.00000 0.00001 -0.00009 136 137 138 139 140 136 4PX 2.00293 137 4PY 0.00000 2.00101 138 4PZ 0.00000 0.00000 1.99628 139 5PX -0.00206 0.00000 0.00000 0.03579 140 5PY 0.00000 -0.00073 0.00000 0.00000 0.01893 141 5PZ 0.00000 0.00000 0.00197 0.00000 0.00000 142 6PX 0.00015 0.00000 0.00000 0.00588 0.00000 143 6PY 0.00000 -0.00011 0.00000 0.00000 0.00270 144 6PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 157 3S 0.00000 0.00000 0.00000 -0.00014 -0.00005 158 4PX 0.00000 0.00000 0.00000 0.00007 -0.00002 159 4PY 0.00000 0.00000 0.00000 0.00006 0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00011 -0.00030 162 5PY 0.00000 0.00000 0.00000 0.00029 -0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 166 3S 0.00000 0.00000 0.00000 -0.00002 -0.00003 167 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4PY 0.00000 0.00000 0.00000 -0.00001 0.00001 169 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00010 0.00009 171 5PY 0.00000 0.00000 0.00000 -0.00007 0.00004 172 5PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 180 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 198 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 203 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00014 0.00006 207 5PY 0.00000 0.00000 0.00000 -0.00001 0.00004 208 5PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 -0.00002 0.00001 141 142 143 144 145 141 5PZ 0.00410 142 6PX 0.00000 0.02997 143 6PY 0.00000 0.00000 0.01071 144 6PZ 0.00030 0.00000 0.00000 0.00257 145 7D 0 0.00000 0.00000 0.00000 0.00000 1.50493 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.17614 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 -0.00007 -0.00005 0.00000 0.00000 156 2S 0.00000 0.00083 0.00062 0.00000 0.00000 157 3S 0.00000 0.00070 0.00132 0.00000 0.00000 158 4PX 0.00000 -0.00040 0.00005 0.00000 0.00000 159 4PY 0.00000 -0.00037 -0.00001 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00013 0.00000 161 5PX 0.00000 -0.00058 0.00051 0.00000 0.00000 162 5PY 0.00000 -0.00054 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 164 9 C 1S 0.00000 -0.00006 -0.00001 0.00000 0.00000 165 2S 0.00000 0.00037 0.00003 0.00000 0.00000 166 3S 0.00000 0.00032 -0.00008 0.00011 0.00000 167 4PX 0.00000 -0.00021 -0.00015 0.00000 0.00000 168 4PY 0.00000 -0.00062 -0.00001 0.00004 0.00000 169 4PZ 0.00000 0.00017 0.00005 -0.00008 0.00000 170 5PX -0.00002 -0.00049 -0.00023 0.00009 0.00000 171 5PY 0.00000 -0.00110 0.00001 0.00010 0.00000 172 5PZ 0.00000 0.00015 0.00003 -0.00008 0.00000 173 10 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00000 0.00006 0.00002 0.00000 0.00000 175 3S 0.00000 -0.00020 0.00003 0.00002 0.00000 176 4PX 0.00000 -0.00002 0.00003 0.00001 0.00000 177 4PY 0.00000 -0.00016 0.00000 0.00001 0.00000 178 4PZ 0.00000 0.00008 0.00001 0.00000 0.00000 179 5PX 0.00000 -0.00007 0.00008 -0.00001 0.00000 180 5PY 0.00000 -0.00027 0.00001 0.00002 0.00000 181 5PZ 0.00000 -0.00002 0.00000 0.00001 0.00000 182 11 C 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 183 2S 0.00000 0.00016 0.00002 0.00000 0.00000 184 3S 0.00000 0.00016 0.00004 0.00000 0.00000 185 4PX 0.00000 0.00009 0.00001 0.00000 0.00000 186 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 5PX 0.00000 -0.00007 -0.00006 0.00000 0.00000 189 5PY 0.00000 0.00007 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00002 0.00000 0.00000 193 3S 0.00000 -0.00023 0.00002 0.00003 0.00000 194 4PX 0.00000 0.00016 0.00005 0.00001 0.00000 195 4PY 0.00000 0.00002 0.00000 0.00001 0.00000 196 4PZ 0.00000 0.00004 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00006 0.00009 0.00000 0.00000 198 5PY 0.00000 0.00003 0.00000 0.00002 0.00000 199 5PZ 0.00000 0.00009 0.00000 0.00001 0.00000 200 13 C 1S 0.00000 -0.00006 -0.00001 0.00000 0.00000 201 2S 0.00000 0.00054 0.00006 0.00003 0.00000 202 3S 0.00000 0.00035 -0.00005 0.00010 0.00000 203 4PX 0.00000 -0.00021 -0.00011 -0.00002 0.00000 204 4PY 0.00000 -0.00004 0.00001 0.00003 0.00000 205 4PZ 0.00000 0.00020 0.00005 -0.00009 0.00000 206 5PX -0.00001 -0.00038 -0.00021 0.00010 0.00000 207 5PY 0.00000 0.00016 0.00000 0.00006 0.00000 208 5PZ 0.00000 -0.00007 0.00002 -0.00007 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00031 -0.00016 -0.00010 0.00000 212 2S 0.00000 0.00010 -0.00024 -0.00032 0.00000 213 16 H 1S 0.00000 -0.00005 -0.00001 0.00000 0.00000 214 2S 0.00000 -0.00018 -0.00003 -0.00001 0.00000 215 17 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 216 2S 0.00000 0.00001 -0.00001 -0.00001 0.00000 217 18 H 1S 0.00000 -0.00026 -0.00015 -0.00011 0.00000 218 2S 0.00000 -0.00053 -0.00030 -0.00028 0.00000 146 147 148 149 150 146 7D+1 1.50395 147 7D-1 0.00000 1.50447 148 7D+2 0.00000 0.00000 1.48844 149 7D-2 0.00000 0.00000 0.00000 1.48563 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.11505 151 8D+1 0.17947 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.17991 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.17537 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.17525 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 8D+1 0.11944 152 8D-1 0.00000 0.11995 153 8D+2 0.00000 0.00000 0.11527 154 8D-2 0.00000 0.00000 0.00000 0.11527 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 2.09752 156 2S 0.00000 0.00000 0.00000 0.00000 -0.05282 157 3S 0.00000 0.00000 -0.00001 -0.00001 -0.04098 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 162 5PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 163 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 -0.00033 166 3S 0.00000 0.00000 0.00000 0.00000 0.00030 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00092 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00291 170 5PX -0.00001 -0.00001 -0.00001 -0.00001 0.00085 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00083 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 181 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00005 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00027 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00040 202 3S 0.00000 0.00000 0.00000 0.00000 0.00010 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00098 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 205 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00302 206 5PX -0.00001 -0.00001 -0.00001 -0.00003 0.00098 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00128 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00019 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00022 156 157 158 159 160 156 2S 0.48215 157 3S 0.34410 0.42501 158 4PX 0.00000 0.00000 0.83504 159 4PY 0.00000 0.00000 0.00000 0.60641 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.62654 161 5PX 0.00000 0.00000 0.19295 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.13171 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03580 164 9 C 1S -0.00020 -0.00045 -0.00094 -0.00002 -0.00240 165 2S 0.00548 0.00086 0.01421 0.00038 0.03490 166 3S -0.00308 -0.01219 0.00952 0.00022 0.04738 167 4PX 0.01199 0.00748 -0.00211 -0.00010 0.03968 168 4PY 0.00008 0.00002 0.00012 0.04099 0.00005 169 4PZ 0.03707 0.03335 0.04472 -0.00011 0.07021 170 5PX -0.00900 -0.00966 0.00405 -0.00012 0.00999 171 5PY 0.00003 -0.00002 0.00006 0.01972 0.00023 172 5PZ -0.00420 -0.00137 -0.00291 0.00031 -0.00021 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00036 -0.00056 0.00000 -0.00012 175 3S 0.00017 0.00441 -0.00811 -0.00012 0.00025 176 4PX -0.00038 -0.00054 -0.00344 0.00001 -0.00090 177 4PY -0.00001 0.00006 -0.00008 -0.00024 -0.00003 178 4PZ -0.00017 -0.00195 -0.00019 0.00000 -0.00016 179 5PX 0.00118 0.00576 -0.00963 0.00008 -0.00456 180 5PY -0.00010 0.00008 -0.00026 -0.00158 0.00010 181 5PZ 0.00189 0.00155 0.00315 0.00045 0.00025 182 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00034 -0.00004 0.00000 0.00000 184 3S -0.00070 -0.00300 -0.00284 -0.00002 0.00000 185 4PX -0.00005 -0.00127 -0.00043 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 -0.00018 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 188 5PX -0.00431 -0.00942 0.00377 0.00004 -0.00001 189 5PY 0.00001 0.00001 0.00004 -0.00213 0.00000 190 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00083 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S -0.00001 0.00038 -0.00055 0.00000 -0.00012 193 3S 0.00026 0.00443 -0.00834 -0.00001 0.00097 194 4PX -0.00037 0.00161 -0.00335 0.00000 -0.00080 195 4PY 0.00000 0.00001 -0.00001 -0.00021 0.00000 196 4PZ -0.00018 -0.00212 -0.00027 0.00000 -0.00021 197 5PX 0.00008 0.00352 -0.00890 0.00010 -0.00275 198 5PY 0.00001 0.00007 0.00001 -0.00175 -0.00001 199 5PZ 0.00137 0.00102 0.00346 0.00003 -0.00003 200 13 C 1S -0.00024 -0.00080 -0.00108 -0.00001 -0.00262 201 2S 0.00647 0.00508 0.01579 0.00018 0.03777 202 3S 0.00010 -0.00844 0.01082 -0.00001 0.04562 203 4PX 0.01265 0.00437 -0.00188 0.00018 0.04003 204 4PY 0.00023 0.00059 0.00045 0.04114 0.00063 205 4PZ 0.03868 0.02581 0.04697 0.00091 0.06742 206 5PX -0.01000 -0.01284 0.00601 0.00001 0.01011 207 5PY -0.00006 0.00015 0.00003 0.01706 0.00009 208 5PZ -0.00299 -0.00277 -0.00367 0.00012 -0.00086 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S -0.00001 -0.00003 0.00001 0.00000 0.00000 211 15 H 1S -0.00017 -0.00325 0.00002 0.00002 -0.00099 212 2S -0.00282 -0.01176 0.00027 -0.00025 -0.01139 213 16 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 214 2S 0.00004 0.00024 0.00029 0.00001 0.00005 215 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 216 2S 0.00003 0.00004 0.00029 0.00000 0.00002 217 18 H 1S -0.00017 -0.00270 0.00003 -0.00001 -0.00096 218 2S -0.00286 -0.01036 0.00032 -0.00005 -0.00985 161 162 163 164 165 161 5PX 0.19677 162 5PY 0.00000 0.10514 163 5PZ 0.00000 0.00000 0.02411 164 9 C 1S -0.00157 -0.00006 0.00083 2.07798 165 2S 0.01428 0.00051 -0.00643 -0.03847 0.39305 166 3S 0.01320 0.00041 -0.02074 -0.03345 0.25551 167 4PX -0.01338 -0.00006 -0.00785 0.00000 0.00000 168 4PY 0.00012 0.03804 -0.00020 0.00000 0.00000 169 4PZ 0.01150 -0.00014 -0.00213 0.00000 0.00000 170 5PX -0.00177 -0.00009 -0.00417 0.00000 0.00000 171 5PY 0.00009 0.02317 -0.00014 0.00000 0.00000 172 5PZ -0.00324 0.00019 0.00291 0.00000 0.00000 173 10 C 1S 0.00024 0.00000 -0.00002 0.00000 -0.00048 174 2S -0.00420 -0.00006 0.00020 -0.00048 0.00969 175 3S -0.01789 -0.00032 0.00035 -0.00071 0.01010 176 4PX -0.01177 -0.00014 0.00261 -0.00463 0.05658 177 4PY -0.00029 -0.00205 0.00014 -0.00025 0.00330 178 4PZ 0.00039 0.00006 -0.00038 0.00000 -0.00007 179 5PX -0.01195 0.00010 0.00161 0.00456 -0.02676 180 5PY -0.00027 -0.00390 0.00005 -0.00016 0.00187 181 5PZ 0.00286 0.00051 -0.00044 0.00004 -0.00028 182 11 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 183 2S -0.00056 0.00000 0.00000 0.00000 -0.00007 184 3S -0.00668 -0.00005 0.00000 0.00014 -0.00160 185 4PX 0.00094 0.00003 0.00000 0.00001 -0.00076 186 4PY 0.00001 -0.00239 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 -0.00164 0.00000 -0.00029 188 5PX 0.01027 0.00007 0.00000 -0.00045 0.00380 189 5PY 0.00007 -0.00562 0.00000 -0.00001 0.00003 190 5PZ 0.00000 0.00000 -0.00047 0.00074 -0.00660 191 12 C 1S 0.00026 0.00000 -0.00006 0.00000 0.00000 192 2S -0.00485 0.00000 0.00077 0.00000 -0.00002 193 3S -0.01884 -0.00002 -0.00006 0.00011 -0.00217 194 4PX -0.01023 0.00001 0.00524 0.00000 -0.00007 195 4PY 0.00001 -0.00225 -0.00007 0.00000 0.00000 196 4PZ -0.00004 -0.00003 -0.00073 0.00000 -0.00016 197 5PX -0.01019 0.00014 0.00181 -0.00016 0.00139 198 5PY 0.00001 -0.00489 -0.00004 0.00000 0.00001 199 5PZ 0.00551 0.00001 -0.00054 -0.00002 -0.00013 200 13 C 1S -0.00175 -0.00001 0.00016 0.00000 0.00000 201 2S 0.01638 0.00007 -0.00249 0.00000 -0.00016 202 3S 0.01364 -0.00007 -0.01638 0.00023 -0.00323 203 4PX -0.01218 0.00002 -0.01109 0.00000 0.00000 204 4PY 0.00027 0.03574 -0.00031 0.00000 0.00000 205 4PZ 0.00883 0.00026 -0.00202 0.00003 -0.00167 206 5PX 0.00153 0.00001 -0.00403 0.00000 -0.00001 207 5PY 0.00007 0.01890 -0.00014 0.00000 0.00002 208 5PZ -0.00616 0.00013 0.00394 0.00062 -0.00420 209 14 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 210 2S -0.00020 0.00000 0.00000 0.00000 0.00011 211 15 H 1S 0.00046 0.00001 -0.00045 -0.00253 0.04255 212 2S 0.00091 -0.00036 0.00174 -0.00070 0.01384 213 16 H 1S 0.00014 0.00000 0.00017 0.00000 -0.00024 214 2S 0.00194 0.00004 0.00129 0.00028 -0.00465 215 17 H 1S 0.00012 0.00000 0.00014 0.00000 0.00000 216 2S 0.00197 0.00001 0.00106 0.00000 0.00001 217 18 H 1S 0.00053 -0.00003 0.00005 0.00000 0.00000 218 2S 0.00108 -0.00007 -0.00035 0.00000 0.00013 166 167 168 169 170 166 3S 0.31931 167 4PX 0.00000 0.57333 168 4PY 0.00000 0.00000 0.48788 169 4PZ 0.00000 0.00000 0.00000 0.56082 170 5PX 0.00000 0.03125 0.00000 0.00000 0.03254 171 5PY 0.00000 0.00000 0.09058 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.03879 0.00000 173 10 C 1S -0.00025 -0.00465 -0.00022 -0.00001 0.00159 174 2S 0.00713 0.05459 0.00289 0.00007 -0.00628 175 3S 0.00565 0.05562 0.00150 0.00031 -0.00825 176 4PX 0.04090 0.13685 0.00710 0.00014 0.00359 177 4PY 0.00146 0.00662 0.04090 -0.00004 0.00096 178 4PZ -0.00043 0.00008 -0.00002 0.00312 0.00035 179 5PX -0.03572 0.00121 0.00085 -0.00050 0.00000 180 5PY 0.00157 0.00053 0.02938 -0.00001 0.00001 181 5PZ -0.00016 -0.00029 -0.00006 -0.00344 -0.00024 182 11 C 1S 0.00014 0.00002 0.00000 0.00000 0.00042 183 2S -0.00195 -0.00104 -0.00001 -0.00016 -0.00334 184 3S -0.00624 -0.00296 -0.00002 -0.00283 -0.00502 185 4PX -0.00772 -0.00327 -0.00005 -0.00018 -0.00591 186 4PY -0.00012 0.00004 -0.00001 0.00001 0.00009 187 4PZ 0.00241 -0.00140 -0.00003 -0.00024 -0.00421 188 5PX 0.00514 0.00050 0.00003 -0.00038 -0.00191 189 5PY -0.00011 0.00011 -0.00145 0.00004 0.00006 190 5PZ -0.01050 -0.00977 0.00004 0.00028 -0.00183 191 12 C 1S 0.00008 0.00000 0.00000 0.00000 0.00018 192 2S -0.00113 -0.00006 0.00000 -0.00015 -0.00179 193 3S -0.01004 -0.00113 0.00000 -0.00455 -0.00266 194 4PX 0.00094 0.00017 0.00000 -0.00053 -0.00035 195 4PY 0.00001 0.00000 -0.00062 0.00000 0.00000 196 4PZ -0.00518 -0.00064 0.00000 -0.00020 0.00021 197 5PX 0.00396 0.00054 0.00001 0.00114 0.00018 198 5PY 0.00002 0.00000 -0.00438 0.00000 0.00000 199 5PZ 0.00343 -0.00529 0.00000 0.00617 -0.00292 200 13 C 1S 0.00021 0.00000 0.00000 0.00003 0.00000 201 2S -0.00326 0.00000 0.00000 -0.00179 0.00000 202 3S -0.01750 0.00001 0.00000 -0.01530 0.00003 203 4PX -0.00002 0.00005 0.00000 -0.00001 -0.00413 204 4PY 0.00000 0.00000 -0.00101 -0.00002 0.00000 205 4PZ -0.01678 0.00001 0.00000 -0.00841 0.00006 206 5PX -0.00004 -0.00371 0.00000 -0.00006 -0.00210 207 5PY 0.00001 0.00000 -0.00462 -0.00003 0.00000 208 5PZ -0.01910 0.00005 -0.00002 -0.01193 0.00003 209 14 H 1S 0.00012 0.00001 0.00000 0.00000 0.00047 210 2S 0.00148 0.00075 0.00000 0.00001 0.00150 211 15 H 1S 0.03815 0.03947 0.00347 0.09159 0.00321 212 2S -0.00107 0.02378 -0.00083 0.05284 0.00010 213 16 H 1S -0.00408 -0.00126 -0.00003 -0.00025 -0.00032 214 2S -0.01658 -0.00981 0.00014 -0.00099 0.00220 215 17 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 216 2S 0.00043 -0.00001 0.00000 0.00009 -0.00009 217 18 H 1S 0.00016 0.00000 0.00000 0.00001 0.00014 218 2S 0.00142 0.00006 0.00000 0.00117 0.00039 171 172 173 174 175 171 5PY 0.06156 172 5PZ 0.00000 0.03503 173 10 C 1S -0.00013 -0.00001 2.07910 174 2S 0.00142 0.00019 -0.03730 0.37291 175 3S 0.00093 0.00031 -0.03401 0.24058 0.27336 176 4PX 0.00111 -0.00044 0.00000 0.00000 0.00000 177 4PY 0.02707 0.00001 0.00000 0.00000 0.00000 178 4PZ 0.00001 0.01130 0.00000 0.00000 0.00000 179 5PX -0.00005 0.00003 0.00000 0.00000 0.00000 180 5PY 0.02503 0.00000 0.00000 0.00000 0.00000 181 5PZ -0.00002 -0.01399 0.00000 0.00000 0.00000 182 11 C 1S 0.00001 -0.00017 0.00000 -0.00090 -0.00126 183 2S -0.00010 0.00159 -0.00090 0.01559 0.01753 184 3S -0.00012 0.00266 -0.00072 0.01198 0.01422 185 4PX -0.00018 0.00266 -0.00183 0.01919 0.01430 186 4PY -0.00096 0.00013 -0.00016 0.00189 0.00174 187 4PZ 0.00001 -0.00031 -0.00489 0.05200 0.03230 188 5PX 0.00004 -0.00062 0.00018 0.00198 0.00106 189 5PY -0.00301 0.00005 -0.00002 0.00041 0.00061 190 5PZ 0.00002 -0.00040 0.00387 -0.02343 -0.03222 191 12 C 1S 0.00000 -0.00007 0.00000 0.00000 0.00009 192 2S 0.00000 0.00029 0.00000 -0.00013 -0.00164 193 3S 0.00001 0.00010 0.00006 -0.00104 -0.00343 194 4PX 0.00000 0.00417 0.00000 0.00000 0.00003 195 4PY -0.00414 -0.00006 0.00000 -0.00005 0.00004 196 4PZ 0.00000 -0.00041 0.00002 -0.00139 -0.00713 197 5PX 0.00001 0.00323 0.00001 -0.00009 -0.00016 198 5PY -0.00806 -0.00005 0.00002 -0.00026 -0.00006 199 5PZ -0.00001 0.00481 0.00023 -0.00160 -0.00664 200 13 C 1S 0.00000 0.00023 0.00000 0.00000 0.00012 201 2S 0.00001 -0.00146 0.00000 -0.00003 -0.00218 202 3S 0.00004 -0.01324 0.00011 -0.00165 -0.00974 203 4PX 0.00000 -0.00003 0.00000 -0.00007 -0.00132 204 4PY -0.00434 -0.00018 0.00000 -0.00003 -0.00020 205 4PZ 0.00004 -0.01025 0.00000 -0.00017 -0.00389 206 5PX 0.00000 -0.00002 0.00022 -0.00206 -0.00347 207 5PY -0.00759 -0.00012 0.00001 -0.00018 -0.00027 208 5PZ 0.00002 -0.00691 -0.00013 0.00075 0.00304 209 14 H 1S 0.00000 -0.00004 0.00000 -0.00024 -0.00231 210 2S 0.00001 -0.00027 0.00019 -0.00272 -0.00639 211 15 H 1S 0.00067 0.01696 0.00000 -0.00019 -0.00425 212 2S -0.00089 0.01059 0.00020 -0.00323 -0.01426 213 16 H 1S 0.00001 0.00027 -0.00170 0.03179 0.03233 214 2S 0.00024 0.00297 -0.00055 0.00974 0.00164 215 17 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00011 216 2S 0.00000 0.00027 0.00000 0.00013 0.00113 217 18 H 1S -0.00001 0.00029 0.00000 0.00000 0.00001 218 2S -0.00004 0.00078 0.00000 0.00000 0.00012 176 177 178 179 180 176 4PX 0.56372 177 4PY 0.00000 0.48168 178 4PZ 0.00000 0.00000 0.58471 179 5PX 0.01079 0.00000 0.00000 0.03535 180 5PY 0.00000 0.09231 0.00000 0.00000 0.06406 181 5PZ 0.00000 0.00000 0.02156 0.00000 0.00000 182 11 C 1S -0.00171 -0.00005 -0.00490 0.00139 -0.00001 183 2S 0.01882 0.00047 0.05183 -0.01030 0.00011 184 3S 0.00849 -0.00013 0.03625 -0.01265 -0.00027 185 4PX -0.00390 0.00069 0.04550 0.00205 0.00013 186 4PY -0.00016 0.05879 0.00234 -0.00009 0.03017 187 4PZ 0.04856 0.00327 0.06193 0.00591 0.00076 188 5PX 0.00246 0.00021 -0.00421 -0.00732 0.00014 189 5PY -0.00002 0.03033 -0.00005 -0.00011 0.02188 190 5PZ 0.01200 0.00010 0.00091 -0.00405 0.00017 191 12 C 1S 0.00000 0.00000 0.00002 -0.00001 -0.00001 192 2S 0.00000 -0.00001 -0.00142 0.00007 0.00009 193 3S -0.00003 -0.00007 -0.00814 0.00014 0.00012 194 4PX 0.00028 0.00000 -0.00001 0.00330 0.00000 195 4PY 0.00000 -0.00013 -0.00012 0.00000 -0.00231 196 4PZ 0.00001 -0.00007 -0.00537 0.00013 -0.00036 197 5PX 0.00302 0.00000 -0.00016 0.00096 0.00000 198 5PY 0.00000 -0.00203 -0.00012 0.00000 -0.00511 199 5PZ -0.00011 -0.00004 0.00107 -0.00002 -0.00001 200 13 C 1S 0.00000 0.00000 0.00000 -0.00020 0.00000 201 2S -0.00010 -0.00001 -0.00015 0.00180 -0.00009 202 3S 0.00061 -0.00001 -0.00549 0.00451 -0.00015 203 4PX 0.00017 -0.00001 -0.00064 0.00050 0.00008 204 4PY -0.00006 -0.00062 -0.00002 -0.00002 -0.00430 205 4PZ -0.00059 -0.00007 -0.00019 0.00201 -0.00050 206 5PX -0.00028 -0.00018 0.00044 0.00033 -0.00010 207 5PY -0.00013 -0.00415 -0.00010 -0.00006 -0.00807 208 5PZ 0.00562 -0.00026 -0.00213 0.00400 -0.00049 209 14 H 1S -0.00132 0.00000 -0.00038 -0.00303 -0.00003 210 2S -0.01116 0.00001 -0.00452 -0.00080 0.00002 211 15 H 1S -0.00138 -0.00001 -0.00033 -0.00107 -0.00001 212 2S -0.01197 0.00003 -0.00238 0.00173 0.00003 213 16 H 1S 0.02600 0.00009 0.09610 0.00524 0.00007 214 2S 0.01848 -0.00067 0.07136 0.00308 -0.00025 215 17 H 1S 0.00000 0.00000 0.00001 0.00013 0.00001 216 2S 0.00007 0.00002 0.00097 0.00067 0.00007 217 18 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 218 2S 0.00000 0.00000 0.00001 -0.00080 -0.00001 181 182 183 184 185 181 5PZ 0.03391 182 11 C 1S 0.00082 2.07900 183 2S 0.00083 -0.03762 0.37762 184 3S -0.00106 -0.03028 0.21166 0.20634 185 4PX -0.00461 0.00000 0.00000 0.00000 0.59929 186 4PY 0.00038 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00096 0.00000 0.00000 0.00000 0.00000 188 5PX -0.00185 0.00000 0.00000 0.00000 0.04603 189 5PY -0.00008 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00201 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00042 0.00000 -0.00064 -0.00113 -0.00149 192 2S -0.00391 -0.00065 0.01211 0.01622 0.01670 193 3S -0.00825 -0.00120 0.01605 0.02305 0.01437 194 4PX 0.00008 -0.00146 0.01706 0.01182 -0.00347 195 4PY 0.00116 -0.00006 0.00067 -0.00019 0.00028 196 4PZ -0.00294 -0.00409 0.04614 0.03724 0.04185 197 5PX 0.00001 0.00149 -0.01155 -0.01203 0.00408 198 5PY 0.00076 0.00000 0.00014 -0.00045 -0.00014 199 5PZ -0.00585 0.00048 0.00538 0.00175 -0.00324 200 13 C 1S 0.00013 0.00000 0.00000 0.00013 0.00001 201 2S -0.00103 0.00000 -0.00009 -0.00174 -0.00084 202 3S 0.00208 0.00017 -0.00253 -0.00585 -0.00784 203 4PX -0.00413 0.00002 -0.00114 -0.00386 -0.00349 204 4PY 0.00109 0.00000 0.00001 -0.00026 0.00001 205 4PZ 0.00569 0.00000 -0.00018 -0.00193 -0.00009 206 5PX -0.00079 0.00046 -0.00370 -0.00814 -0.00713 207 5PY 0.00082 0.00000 0.00004 -0.00027 0.00007 208 5PZ 0.00394 -0.00019 0.00116 0.00320 0.00342 209 14 H 1S 0.00251 -0.00226 0.03902 0.03401 0.13246 210 2S 0.00343 0.00006 0.00209 -0.00330 0.07974 211 15 H 1S -0.00120 0.00000 0.00000 0.00007 0.00000 212 2S -0.00074 0.00000 0.00008 0.00076 0.00033 213 16 H 1S 0.01918 0.00000 -0.00019 -0.00288 0.00001 214 2S 0.01192 0.00015 -0.00226 -0.00798 -0.00013 215 17 H 1S 0.00038 0.00000 -0.00019 -0.00224 0.00001 216 2S 0.00104 0.00012 -0.00149 -0.00593 -0.00011 217 18 H 1S -0.00016 0.00000 0.00000 0.00006 0.00000 218 2S -0.00028 0.00000 0.00008 0.00055 0.00034 186 187 188 189 190 186 4PY 0.47081 187 4PZ 0.00000 0.57180 188 5PX 0.00000 0.00000 0.04054 189 5PY 0.08271 0.00000 0.00000 0.05456 190 5PZ 0.00000 0.00548 0.00000 0.00000 0.04423 191 12 C 1S -0.00006 -0.00416 -0.00029 0.00005 0.00326 192 2S 0.00076 0.04769 0.00685 -0.00032 -0.01994 193 3S 0.00048 0.03356 0.00496 -0.00044 -0.02780 194 4PX 0.00080 0.04516 0.00244 0.00038 0.01255 195 4PY 0.04810 0.00354 -0.00013 0.02549 0.00052 196 4PZ 0.00313 0.06352 -0.00334 0.00034 0.00029 197 5PX 0.00027 0.00763 -0.00735 0.00005 -0.00544 198 5PY 0.02680 0.00038 -0.00009 0.01908 0.00022 199 5PZ 0.00039 0.00079 -0.00177 0.00012 0.00243 200 13 C 1S 0.00000 0.00000 -0.00040 0.00001 0.00078 201 2S -0.00001 -0.00032 0.00301 -0.00012 -0.00686 202 3S 0.00006 0.00280 0.00261 -0.00009 -0.01028 203 4PX -0.00003 -0.00158 0.00306 -0.00030 -0.00983 204 4PY 0.00003 -0.00001 0.00010 -0.00138 -0.00011 205 4PZ -0.00001 -0.00019 -0.00193 0.00001 0.00051 206 5PX -0.00010 -0.00377 -0.00101 -0.00009 -0.00160 207 5PY -0.00124 0.00000 0.00010 -0.00301 -0.00005 208 5PZ -0.00009 -0.00077 -0.00108 -0.00006 -0.00104 209 14 H 1S 0.00013 0.00000 0.03237 0.00001 0.00000 210 2S 0.00001 0.00000 0.01660 -0.00006 0.00000 211 15 H 1S 0.00000 0.00000 0.00024 0.00000 0.00044 212 2S -0.00001 0.00032 0.00041 -0.00002 0.00248 213 16 H 1S -0.00001 -0.00155 0.00038 0.00000 0.00238 214 2S -0.00002 -0.01558 0.00047 0.00002 0.01041 215 17 H 1S -0.00002 -0.00156 0.00046 0.00005 0.00181 216 2S -0.00010 -0.01716 0.00035 0.00023 0.00844 217 18 H 1S 0.00000 0.00000 0.00025 0.00001 0.00044 218 2S 0.00000 0.00042 0.00077 0.00003 0.00261 191 192 193 194 195 191 12 C 1S 2.07874 192 2S -0.03732 0.37467 193 3S -0.03239 0.22706 0.25288 194 4PX 0.00000 0.00000 0.00000 0.56957 195 4PY 0.00000 0.00000 0.00000 0.00000 0.48769 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00664 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.09435 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 -0.00069 -0.00072 -0.00582 0.00000 201 2S -0.00070 0.01296 0.01285 0.06683 0.00000 202 3S -0.00018 0.00848 0.00905 0.03568 -0.00001 203 4PX -0.00581 0.06380 0.05341 0.14963 0.00000 204 4PY 0.00000 0.00000 0.00001 0.00000 0.05769 205 4PZ 0.00000 -0.00003 -0.00032 0.00011 0.00000 206 5PX 0.00137 -0.00239 -0.01113 0.00241 0.00001 207 5PY 0.00000 0.00000 0.00001 -0.00001 0.03087 208 5PZ 0.00003 -0.00045 -0.00066 0.00072 0.00000 209 14 H 1S 0.00000 -0.00021 -0.00238 -0.00126 0.00000 210 2S 0.00013 -0.00184 -0.00611 -0.01123 0.00000 211 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 0.00017 -0.00001 -0.00001 213 16 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 214 2S 0.00000 0.00009 0.00129 0.00006 0.00002 215 17 H 1S -0.00229 0.03934 0.03208 0.02911 0.00057 216 2S -0.00014 0.00416 -0.01189 0.01520 0.00052 217 18 H 1S 0.00000 -0.00024 -0.00444 -0.00152 0.00000 218 2S 0.00016 -0.00223 -0.01188 -0.01496 -0.00002 196 197 198 199 200 196 4PZ 0.58678 197 5PX 0.00000 0.03760 198 5PY 0.00000 0.00000 0.06581 199 5PZ 0.03064 0.00000 0.00000 0.04347 200 13 C 1S -0.00001 0.00466 0.00000 -0.00007 2.07763 201 2S 0.00013 -0.02546 -0.00001 0.00061 -0.03814 202 3S 0.00035 -0.03437 -0.00001 0.00031 -0.03122 203 4PX 0.00011 -0.00011 0.00000 0.00018 0.00000 204 4PY 0.00000 -0.00001 0.03474 0.00000 0.00000 205 4PZ 0.00456 0.00040 0.00000 -0.01033 0.00000 206 5PX -0.00045 0.00065 0.00000 0.00021 0.00000 207 5PY 0.00000 0.00000 0.02696 0.00000 0.00000 208 5PZ 0.00869 -0.00004 0.00000 -0.02394 0.00000 209 14 H 1S -0.00039 -0.00210 0.00004 0.00223 0.00000 210 2S -0.00486 0.00094 0.00008 0.00216 0.00000 211 15 H 1S 0.00000 -0.00009 -0.00001 -0.00008 0.00000 212 2S 0.00004 -0.00062 -0.00005 -0.00011 0.00000 213 16 H 1S 0.00001 0.00013 0.00000 0.00034 0.00000 214 2S 0.00081 0.00077 0.00006 0.00099 0.00000 215 17 H 1S 0.10334 0.00558 0.00016 0.02521 0.00000 216 2S 0.06463 0.00142 0.00015 0.01277 0.00019 217 18 H 1S -0.00035 -0.00081 -0.00001 -0.00332 -0.00237 218 2S -0.00212 0.00075 0.00001 -0.00280 -0.00032 201 202 203 204 205 201 2S 0.38935 202 3S 0.23469 0.27777 203 4PX 0.00000 0.00000 0.58428 204 4PY 0.00000 0.00000 0.00000 0.49584 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.56883 206 5PX 0.00000 0.00000 0.02829 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.08533 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.05563 209 14 H 1S 0.00000 0.00010 0.00001 0.00000 0.00000 210 2S 0.00011 0.00117 0.00086 0.00000 -0.00002 211 15 H 1S 0.00000 0.00016 0.00000 0.00000 0.00001 212 2S 0.00018 0.00174 0.00009 -0.00003 0.00131 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00001 0.00043 -0.00001 0.00001 0.00009 215 17 H 1S -0.00026 -0.00325 -0.00118 0.00000 -0.00034 216 2S -0.00300 -0.01133 -0.00901 0.00002 -0.00031 217 18 H 1S 0.04092 0.03605 0.03969 0.00041 0.09373 218 2S 0.00767 -0.00051 0.02507 0.00021 0.04856 206 207 208 209 210 206 5PX 0.03432 207 5PY 0.00000 0.05340 208 5PZ 0.00000 0.00000 0.05597 209 14 H 1S 0.00055 0.00000 -0.00010 0.20971 210 2S 0.00215 0.00000 -0.00048 0.08209 0.09546 211 15 H 1S 0.00015 0.00000 0.00003 0.00000 0.00000 212 2S 0.00054 -0.00008 0.00092 0.00000 -0.00006 213 16 H 1S -0.00004 0.00000 -0.00003 -0.00001 -0.00048 214 2S -0.00011 0.00004 0.00026 -0.00047 -0.00169 215 17 H 1S 0.00208 -0.00002 -0.00206 -0.00001 -0.00033 216 2S 0.00632 0.00001 0.00161 -0.00030 -0.00101 217 18 H 1S 0.00378 0.00009 0.02638 0.00000 0.00000 218 2S 0.00145 0.00006 0.01566 0.00000 -0.00006 211 212 213 214 215 211 15 H 1S 0.21231 212 2S 0.08663 0.10294 213 16 H 1S -0.00001 -0.00037 0.20176 214 2S -0.00028 -0.00047 0.09664 0.12421 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20955 216 2S 0.00000 0.00000 0.00000 -0.00008 0.08245 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 218 2S 0.00000 -0.00010 0.00000 0.00000 -0.00014 216 217 218 216 2S 0.09652 217 18 H 1S -0.00001 0.21219 218 2S 0.00109 0.08123 0.09110 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Ag 1S 1.98409 0.99204 0.99205 -0.00001 2 2S 0.64523 0.32029 0.32495 -0.00466 3 3S 0.02484 0.00090 0.02394 -0.02304 4 4PX 1.99935 0.99967 0.99969 -0.00002 5 4PY 1.99826 0.99924 0.99903 0.00021 6 4PZ 1.99787 0.99893 0.99894 0.00000 7 5PX 0.13599 0.06797 0.06802 -0.00005 8 5PY 0.17920 0.13182 0.04738 0.08444 9 5PZ 0.02565 0.01296 0.01270 0.00026 10 6PX -0.00494 -0.00346 -0.00148 -0.00197 11 6PY 0.00923 -0.00992 0.01916 -0.02908 12 6PZ 0.01175 0.00591 0.00584 0.00007 13 7D 0 1.67841 0.83908 0.83933 -0.00025 14 7D+1 1.68764 0.84378 0.84386 -0.00007 15 7D-1 1.68999 0.84435 0.84564 -0.00130 16 7D+2 1.64614 0.82142 0.82473 -0.00331 17 7D-2 1.67586 0.83739 0.83846 -0.00107 18 8D 0 0.29333 0.14682 0.14651 0.00030 19 8D+1 0.29952 0.14979 0.14972 0.00007 20 8D-1 0.30035 0.15066 0.14969 0.00097 21 8D+2 0.28969 0.14532 0.14436 0.00096 22 8D-2 0.29217 0.14646 0.14570 0.00076 23 2 Ag 1S 1.98351 0.99175 0.99176 -0.00001 24 2S 0.66089 0.32456 0.33633 -0.01178 25 3S -0.18080 -0.09510 -0.08570 -0.00940 26 4PX 1.99852 0.99926 0.99926 0.00000 27 4PY 1.99881 0.99941 0.99941 0.00000 28 4PZ 1.99816 0.99909 0.99907 0.00001 29 5PX 0.25226 0.11992 0.13234 -0.01241 30 5PY 0.23851 0.11499 0.12352 -0.00853 31 5PZ 0.03511 0.01745 0.01766 -0.00021 32 6PX 0.12904 0.06264 0.06641 -0.00377 33 6PY -0.01313 -0.00974 -0.00339 -0.00635 34 6PZ 0.00219 0.00106 0.00113 -0.00007 35 7D 0 1.68956 0.84513 0.84443 0.00070 36 7D+1 1.68876 0.84471 0.84404 0.00067 37 7D-1 1.69220 0.84642 0.84578 0.00065 38 7D+2 1.63163 0.81645 0.81518 0.00127 39 7D-2 1.66186 0.84307 0.81879 0.02428 40 8D 0 0.29111 0.14522 0.14589 -0.00068 41 8D+1 0.29529 0.14728 0.14801 -0.00073 42 8D-1 0.29413 0.14671 0.14743 -0.00072 43 8D+2 0.29993 0.14955 0.15038 -0.00083 44 8D-2 0.29108 0.14101 0.15007 -0.00907 45 3 Ag 1S 1.98733 0.99366 0.99368 -0.00002 46 2S 0.78880 0.44613 0.34267 0.10346 47 3S 0.20739 0.13744 0.06995 0.06748 48 4PX 1.99795 0.99897 0.99898 -0.00001 49 4PY 1.99763 0.99878 0.99885 -0.00007 50 4PZ 1.99782 0.99889 0.99894 -0.00005 51 5PX 0.10755 0.07134 0.03621 0.03513 52 5PY 0.05180 0.02610 0.02571 0.00039 53 5PZ 0.01744 0.00899 0.00845 0.00054 54 6PX 0.02680 0.02098 0.00582 0.01516 55 6PY 0.00013 0.00091 -0.00079 0.00170 56 6PZ -0.00088 -0.00032 -0.00056 0.00024 57 7D 0 1.68493 0.84169 0.84325 -0.00156 58 7D+1 1.68616 0.84210 0.84406 -0.00196 59 7D-1 1.68535 0.84187 0.84348 -0.00161 60 7D+2 1.67297 0.83564 0.83733 -0.00170 61 7D-2 1.66595 0.83192 0.83404 -0.00212 62 8D 0 0.29857 0.15007 0.14850 0.00158 63 8D+1 0.30414 0.15304 0.15110 0.00194 64 8D-1 0.30474 0.15317 0.15157 0.00160 65 8D+2 0.29870 0.15033 0.14837 0.00196 66 8D-2 0.29917 0.15060 0.14856 0.00204 67 4 Ag 1S 1.98794 0.99396 0.99398 -0.00002 68 2S 0.76927 0.45804 0.31123 0.14681 69 3S 0.24407 0.17394 0.07013 0.10380 70 4PX 1.99797 0.99895 0.99902 -0.00007 71 4PY 1.99771 0.99880 0.99890 -0.00010 72 4PZ 1.99783 0.99888 0.99895 -0.00008 73 5PX 0.10951 0.06669 0.04282 0.02386 74 5PY 0.05517 0.02876 0.02640 0.00236 75 5PZ 0.01807 0.00925 0.00882 0.00043 76 6PX 0.01327 0.01078 0.00249 0.00829 77 6PY 0.01572 0.00953 0.00619 0.00334 78 6PZ -0.00316 -0.00145 -0.00171 0.00026 79 7D 0 1.68638 0.84218 0.84419 -0.00201 80 7D+1 1.68649 0.84211 0.84438 -0.00227 81 7D-1 1.68480 0.84125 0.84355 -0.00230 82 7D+2 1.67462 0.83603 0.83859 -0.00256 83 7D-2 1.66687 0.83219 0.83468 -0.00249 84 8D 0 0.29884 0.15048 0.14836 0.00212 85 8D+1 0.30304 0.15272 0.15032 0.00240 86 8D-1 0.30290 0.15256 0.15034 0.00222 87 8D+2 0.29777 0.15018 0.14759 0.00259 88 8D-2 0.29991 0.15124 0.14866 0.00258 89 5 Ag 1S 1.98527 0.99264 0.99264 0.00000 90 2S 0.76232 0.37296 0.38936 -0.01640 91 3S 0.11888 0.04312 0.07576 -0.03265 92 4PX 1.99752 0.99876 0.99877 -0.00001 93 4PY 1.99795 0.99910 0.99886 0.00024 94 4PZ 1.99787 0.99894 0.99893 0.00000 95 5PX 0.04971 0.02450 0.02521 -0.00071 96 5PY 0.17384 0.12885 0.04499 0.08385 97 5PZ 0.02276 0.01142 0.01135 0.00007 98 6PX 0.01939 0.00965 0.00975 -0.00010 99 6PY 0.01462 0.00000 0.01463 -0.01463 100 6PZ -0.00385 -0.00194 -0.00191 -0.00004 101 7D 0 1.68615 0.84302 0.84313 -0.00011 102 7D+1 1.68722 0.84368 0.84355 0.00013 103 7D-1 1.68518 0.84265 0.84252 0.00013 104 7D+2 1.65664 0.82704 0.82960 -0.00255 105 7D-2 1.67926 0.83939 0.83987 -0.00048 106 8D 0 0.29780 0.14897 0.14883 0.00014 107 8D+1 0.30234 0.15110 0.15124 -0.00014 108 8D-1 0.30008 0.15024 0.14984 0.00041 109 8D+2 0.29803 0.14946 0.14858 0.00088 110 8D-2 0.29836 0.14951 0.14885 0.00066 111 6 Ag 1S 1.98678 0.99338 0.99340 -0.00002 112 2S 0.77093 0.43758 0.33335 0.10423 113 3S 0.19100 0.12843 0.06257 0.06586 114 4PX 1.99791 0.99894 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 0.12616 0.07892 0.04724 0.03168 118 5PY 0.05901 0.02916 0.02985 -0.00070 119 5PZ 0.02014 0.01025 0.00989 0.00037 120 6PX 0.01218 0.01031 0.00187 0.00844 121 6PY 0.01890 0.01055 0.00835 0.00220 122 6PZ -0.00259 -0.00117 -0.00142 0.00024 123 7D 0 1.68620 0.84240 0.84380 -0.00140 124 7D+1 1.68662 0.84240 0.84422 -0.00182 125 7D-1 1.68516 0.84179 0.84338 -0.00159 126 7D+2 1.67495 0.83645 0.83850 -0.00204 127 7D-2 1.66332 0.83058 0.83275 -0.00217 128 8D 0 0.29827 0.14988 0.14839 0.00149 129 8D+1 0.30258 0.15223 0.15035 0.00187 130 8D-1 0.30253 0.15205 0.15049 0.00156 131 8D+2 0.29722 0.14964 0.14759 0.00205 132 8D-2 0.30023 0.15112 0.14911 0.00201 133 7 Ag 1S 1.98740 0.99369 0.99371 -0.00001 134 2S 0.79669 0.45587 0.34083 0.11504 135 3S 0.20779 0.14536 0.06243 0.08293 136 4PX 1.99786 0.99891 0.99894 -0.00003 137 4PY 1.99774 0.99883 0.99891 -0.00008 138 4PZ 1.99783 0.99888 0.99894 -0.00006 139 5PX 0.10365 0.06767 0.03599 0.03168 140 5PY 0.05109 0.02670 0.02439 0.00232 141 5PZ 0.01665 0.00847 0.00818 0.00029 142 6PX 0.01675 0.01474 0.00201 0.01272 143 6PY -0.00390 -0.00069 -0.00321 0.00252 144 6PZ -0.00139 -0.00068 -0.00071 0.00004 145 7D 0 1.68502 0.84168 0.84334 -0.00166 146 7D+1 1.68547 0.84169 0.84378 -0.00209 147 7D-1 1.68614 0.84220 0.84394 -0.00175 148 7D+2 1.66970 0.83381 0.83589 -0.00208 149 7D-2 1.66750 0.83277 0.83473 -0.00195 150 8D 0 0.29835 0.15005 0.14830 0.00175 151 8D+1 0.30431 0.15318 0.15113 0.00205 152 8D-1 0.30459 0.15318 0.15141 0.00177 153 8D+2 0.29771 0.14998 0.14774 0.00224 154 8D-2 0.29971 0.15090 0.14880 0.00210 155 8 N 1S 1.99872 0.99936 0.99936 0.00000 156 2S 0.86018 0.42994 0.43024 -0.00030 157 3S 0.75157 0.37571 0.37586 -0.00014 158 4PX 1.14985 0.57455 0.57530 -0.00075 159 4PY 0.85576 0.42662 0.42914 -0.00251 160 4PZ 0.95776 0.47868 0.47908 -0.00040 161 5PX 0.35002 0.17486 0.17516 -0.00029 162 5PY 0.34125 0.17108 0.17017 0.00092 163 5PZ -0.06679 -0.03346 -0.03333 -0.00014 164 9 C 1S 1.99816 0.99908 0.99908 0.00000 165 2S 0.76157 0.38116 0.38041 0.00074 166 3S 0.52691 0.26435 0.26256 0.00178 167 4PX 0.91635 0.45855 0.45781 0.00074 168 4PY 0.73011 0.37100 0.35912 0.01188 169 4PZ 0.89584 0.44822 0.44762 0.00060 170 5PX 0.02733 0.01359 0.01374 -0.00015 171 5PY 0.21842 0.10964 0.10877 0.00087 172 5PZ 0.08073 0.04039 0.04034 0.00005 173 10 C 1S 1.99821 0.99910 0.99910 0.00000 174 2S 0.74609 0.37286 0.37322 -0.00036 175 3S 0.54351 0.27133 0.27218 -0.00085 176 4PX 0.91204 0.45570 0.45634 -0.00063 177 4PY 0.73717 0.36654 0.37063 -0.00409 178 4PZ 0.94565 0.47263 0.47301 -0.00038 179 5PX -0.02954 -0.01495 -0.01459 -0.00037 180 5PY 0.24038 0.11937 0.12101 -0.00164 181 5PZ 0.06961 0.03473 0.03488 -0.00015 182 11 C 1S 1.99817 0.99908 0.99909 0.00000 183 2S 0.75411 0.37728 0.37683 0.00044 184 3S 0.48323 0.24226 0.24097 0.00129 185 4PX 0.96530 0.48287 0.48243 0.00044 186 4PY 0.72436 0.36705 0.35731 0.00974 187 4PZ 0.93161 0.46613 0.46549 0.00064 188 5PX 0.14385 0.07206 0.07180 0.00026 189 5PY 0.21875 0.11126 0.10749 0.00377 190 5PZ -0.05319 -0.02651 -0.02668 0.00016 191 12 C 1S 1.99819 0.99909 0.99909 0.00000 192 2S 0.74936 0.37457 0.37480 -0.00023 193 3S 0.50707 0.25325 0.25382 -0.00057 194 4PX 0.92599 0.46279 0.46319 -0.00040 195 4PY 0.74113 0.36932 0.37180 -0.00248 196 4PZ 0.94940 0.47453 0.47487 -0.00034 197 5PX -0.02771 -0.01402 -0.01369 -0.00033 198 5PY 0.24166 0.12036 0.12130 -0.00094 199 5PZ 0.08846 0.04421 0.04425 -0.00005 200 13 C 1S 1.99812 0.99906 0.99906 0.00000 201 2S 0.75909 0.37970 0.37939 0.00032 202 3S 0.48089 0.24085 0.24004 0.00081 203 4PX 0.93559 0.46795 0.46763 0.00032 204 4PY 0.74115 0.37370 0.36745 0.00625 205 4PZ 0.90603 0.45318 0.45285 0.00032 206 5PX 0.03605 0.01780 0.01825 -0.00045 207 5PY 0.20139 0.10074 0.10065 0.00009 208 5PZ 0.10238 0.05113 0.05125 -0.00012 209 14 H 1S 0.51900 0.25933 0.25967 -0.00033 210 2S 0.23390 0.11655 0.11734 -0.00079 211 15 H 1S 0.52231 0.26102 0.26129 -0.00027 212 2S 0.24367 0.12160 0.12207 -0.00047 213 16 H 1S 0.50051 0.25031 0.25019 0.00012 214 2S 0.30165 0.15096 0.15069 0.00026 215 17 H 1S 0.51933 0.25971 0.25962 0.00008 216 2S 0.24357 0.12188 0.12170 0.00018 217 18 H 1S 0.52135 0.26058 0.26077 -0.00019 218 2S 0.22681 0.11340 0.11341 -0.00001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.519851 0.037247 0.095701 0.013837 0.003979 0.027702 2 Ag 0.037247 18.578098 0.085837 0.045816 0.077363 0.047954 3 Ag 0.095701 0.085837 18.795798 0.093218 0.020459 -0.000715 4 Ag 0.013837 0.045816 0.093218 18.818468 0.136169 -0.002478 5 Ag 0.003979 0.077363 0.020459 0.136169 18.641727 0.129165 6 Ag 0.027702 0.047954 -0.000715 -0.002478 0.129165 18.779796 7 Ag 0.102033 0.076756 -0.014428 0.000420 0.018740 0.092405 8 N 0.062257 -0.018129 0.005039 -0.000554 -0.000502 -0.000653 9 C 0.002000 0.001914 -0.003544 -0.000293 0.000043 -0.000235 10 C -0.001606 -0.000812 0.001368 -0.000034 -0.000019 -0.000059 11 C -0.005300 0.000113 0.000997 0.000012 0.000003 0.000008 12 C -0.003565 -0.000376 0.001811 0.000028 -0.000006 0.000010 13 C -0.009929 0.000781 0.002491 0.000279 0.000101 0.000113 14 H 0.000500 -0.000024 -0.000071 0.000000 0.000000 0.000000 15 H 0.004524 0.003236 -0.001316 0.000084 0.000036 0.000063 16 H 0.002548 0.000373 -0.000428 -0.000003 0.000001 -0.000004 17 H 0.001855 0.000175 -0.000393 -0.000002 0.000002 -0.000001 18 H 0.005984 0.002292 -0.001357 0.000014 0.000084 -0.000080 7 8 9 10 11 12 1 Ag 0.102033 0.062257 0.002000 -0.001606 -0.005300 -0.003565 2 Ag 0.076756 -0.018129 0.001914 -0.000812 0.000113 -0.000376 3 Ag -0.014428 0.005039 -0.003544 0.001368 0.000997 0.001811 4 Ag 0.000420 -0.000554 -0.000293 -0.000034 0.000012 0.000028 5 Ag 0.018740 -0.000502 0.000043 -0.000019 0.000003 -0.000006 6 Ag 0.092405 -0.000653 -0.000235 -0.000059 0.000008 0.000010 7 Ag 18.793853 0.003075 -0.002858 -0.000449 0.000405 0.000477 8 N 0.003075 6.477008 0.425130 -0.058175 -0.027369 -0.051906 9 C -0.002858 0.425130 5.229909 0.449505 -0.067039 -0.025979 10 C -0.000449 -0.058175 0.449505 5.076684 0.515639 -0.058125 11 C 0.000405 -0.027369 -0.067039 0.515639 5.000149 0.515974 12 C 0.000477 -0.051906 -0.025979 -0.058125 0.515974 5.075172 13 C -0.000162 0.428456 -0.161519 -0.022388 -0.074881 0.464745 14 H 0.000001 -0.000260 0.004154 -0.026755 0.330883 -0.024805 15 H -0.001570 -0.027838 0.331196 -0.039021 0.005123 -0.000756 16 H -0.000280 0.004228 -0.032105 0.323852 -0.016766 0.004696 17 H -0.000043 0.003684 0.000639 0.004722 -0.017333 0.319923 18 H -0.001721 -0.025184 0.004501 -0.001219 0.005578 -0.043787 13 14 15 16 17 18 1 Ag -0.009929 0.000500 0.004524 0.002548 0.001855 0.005984 2 Ag 0.000781 -0.000024 0.003236 0.000373 0.000175 0.002292 3 Ag 0.002491 -0.000071 -0.001316 -0.000428 -0.000393 -0.001357 4 Ag 0.000279 0.000000 0.000084 -0.000003 -0.000002 0.000014 5 Ag 0.000101 0.000000 0.000036 0.000001 0.000002 0.000084 6 Ag 0.000113 0.000000 0.000063 -0.000004 -0.000001 -0.000080 7 Ag -0.000162 0.000001 -0.001570 -0.000280 -0.000043 -0.001721 8 N 0.428456 -0.000260 -0.027838 0.004228 0.003684 -0.025184 9 C -0.161519 0.004154 0.331196 -0.032105 0.000639 0.004501 10 C -0.022388 -0.026755 -0.039021 0.323852 0.004722 -0.001219 11 C -0.074881 0.330883 0.005123 -0.016766 -0.017333 0.005578 12 C 0.464745 -0.024805 -0.000756 0.004696 0.319923 -0.043787 13 C 5.206543 0.004350 0.005025 0.000665 -0.020511 0.336526 14 H 0.004350 0.469341 -0.000064 -0.002651 -0.001640 -0.000063 15 H 0.005025 -0.000064 0.488498 -0.001133 0.000002 -0.000102 16 H 0.000665 -0.002651 -0.001133 0.519243 -0.000085 0.000003 17 H -0.020511 -0.001640 0.000002 -0.000085 0.470973 0.000933 18 H 0.336526 -0.000063 -0.000102 0.000003 0.000933 0.465753 Mulliken atomic charges: 1 1 Ag 0.140381 2 Ag 0.061387 3 Ag -0.080466 4 Ag -0.104980 5 Ag -0.027343 6 Ag -0.072989 7 Ag -0.066652 8 N -0.198309 9 C -0.155417 10 C -0.163109 11 C -0.166194 12 C -0.173531 13 C -0.160685 14 H 0.247104 15 H 0.234013 16 H 0.197847 17 H 0.237100 18 H 0.251844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.140381 2 Ag 0.061387 3 Ag -0.080466 4 Ag -0.104980 5 Ag -0.027343 6 Ag -0.072989 7 Ag -0.066652 8 N -0.198309 9 C 0.078596 10 C 0.034739 11 C 0.080910 12 C 0.063569 13 C 0.091159 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 -0.004992 -0.010646 0.023348 -0.004202 0.000829 0.000486 2 Ag -0.010646 0.013829 -0.000125 -0.018115 -0.012654 -0.009772 3 Ag 0.023348 -0.000125 0.257221 -0.035337 -0.002186 -0.000718 4 Ag -0.004202 -0.018115 -0.035337 0.341234 0.023865 -0.018217 5 Ag 0.000829 -0.012654 -0.002186 0.023865 -0.023456 0.034353 6 Ag 0.000486 -0.009772 -0.000718 -0.018217 0.034353 0.239309 7 Ag 0.016707 0.000070 -0.015870 -0.000128 -0.002023 -0.033407 8 N 0.004110 0.000525 -0.000234 0.000101 -0.000045 0.000127 9 C -0.001198 -0.000052 -0.001319 -0.000025 0.000003 -0.000019 10 C -0.000110 -0.000002 0.000192 0.000007 -0.000001 -0.000006 11 C -0.000132 0.000011 0.000238 0.000003 0.000000 0.000005 12 C 0.000075 -0.000006 -0.000221 -0.000003 -0.000001 -0.000006 13 C -0.000766 -0.000010 -0.001112 -0.000018 0.000003 -0.000010 14 H 0.000003 0.000000 0.000002 0.000000 0.000000 0.000000 15 H -0.000136 -0.000014 0.000025 -0.000004 0.000002 -0.000006 16 H -0.000026 -0.000002 0.000025 0.000000 0.000000 -0.000001 17 H -0.000011 -0.000003 0.000020 0.000000 0.000000 -0.000001 18 H -0.000137 -0.000009 0.000167 -0.000002 0.000002 -0.000006 7 8 9 10 11 12 1 Ag 0.016707 0.004110 -0.001198 -0.000110 -0.000132 0.000075 2 Ag 0.000070 0.000525 -0.000052 -0.000002 0.000011 -0.000006 3 Ag -0.015870 -0.000234 -0.001319 0.000192 0.000238 -0.000221 4 Ag -0.000128 0.000101 -0.000025 0.000007 0.000003 -0.000003 5 Ag -0.002023 -0.000045 0.000003 -0.000001 0.000000 -0.000001 6 Ag -0.033407 0.000127 -0.000019 -0.000006 0.000005 -0.000006 7 Ag 0.283226 0.001128 -0.001112 -0.000330 0.000297 -0.000276 8 N 0.001128 -0.005194 -0.003102 0.000122 0.000328 -0.000015 9 C -0.001112 -0.003102 0.023998 0.000128 -0.001699 0.000446 10 C -0.000330 0.000122 0.000128 -0.007843 -0.001298 0.000377 11 C 0.000297 0.000328 -0.001699 -0.001298 0.023457 -0.003353 12 C -0.000276 -0.000015 0.000446 0.000377 -0.003353 -0.003842 13 C -0.000440 -0.001587 0.000624 0.000168 -0.000967 0.001358 14 H -0.000003 -0.000001 -0.000001 -0.000030 -0.000147 -0.000019 15 H 0.000010 0.000047 0.000045 -0.000029 -0.000001 0.000000 16 H -0.000020 0.000004 -0.000202 0.000171 0.000035 0.000003 17 H -0.000013 0.000002 -0.000007 0.000008 -0.000021 0.000172 18 H -0.000078 0.000054 0.000010 0.000007 -0.000006 -0.000036 13 14 15 16 17 18 1 Ag -0.000766 0.000003 -0.000136 -0.000026 -0.000011 -0.000137 2 Ag -0.000010 0.000000 -0.000014 -0.000002 -0.000003 -0.000009 3 Ag -0.001112 0.000002 0.000025 0.000025 0.000020 0.000167 4 Ag -0.000018 0.000000 -0.000004 0.000000 0.000000 -0.000002 5 Ag 0.000003 0.000000 0.000002 0.000000 0.000000 0.000002 6 Ag -0.000010 0.000000 -0.000006 -0.000001 -0.000001 -0.000006 7 Ag -0.000440 -0.000003 0.000010 -0.000020 -0.000013 -0.000078 8 N -0.001587 -0.000001 0.000047 0.000004 0.000002 0.000054 9 C 0.000624 -0.000001 0.000045 -0.000202 -0.000007 0.000010 10 C 0.000168 -0.000030 -0.000029 0.000171 0.000008 0.000007 11 C -0.000967 -0.000147 -0.000001 0.000035 -0.000021 -0.000006 12 C 0.001358 -0.000019 0.000000 0.000003 0.000172 -0.000036 13 C 0.010382 -0.000001 0.000012 -0.000002 -0.000098 0.000009 14 H -0.000001 -0.000939 0.000000 0.000007 0.000004 0.000000 15 H 0.000012 0.000000 -0.000690 0.000005 0.000000 0.000000 16 H -0.000002 0.000007 0.000005 0.000390 0.000000 0.000000 17 H -0.000098 0.000004 0.000000 0.000000 0.000212 -0.000002 18 H 0.000009 0.000000 0.000000 0.000000 -0.000002 -0.000173 Mulliken atomic spin densities: 1 1 Ag 0.023200 2 Ag -0.036977 3 Ag 0.224115 4 Ag 0.289160 5 Ag 0.018691 6 Ag 0.212111 7 Ag 0.247741 8 N -0.003630 9 C 0.016520 10 C -0.008471 11 C 0.016751 12 C -0.005346 13 C 0.007545 14 H -0.001124 15 H -0.000735 16 H 0.000387 17 H 0.000262 18 H -0.000201 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 8940.3095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3048 Y= -0.0405 Z= 0.0376 Tot= 8.3050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.9287 YY= -179.0311 ZZ= -168.9880 XY= 1.9982 XZ= -0.0227 YZ= 0.7469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.7206 YY= -21.3819 ZZ= -11.3387 XY= 1.9982 XZ= -0.0227 YZ= 0.7469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.8217 YYY= -0.8687 ZZZ= -0.8732 XYY= 113.7516 XXY= -4.9715 XXZ= -7.5032 XZZ= 50.9526 YZZ= -0.2712 YYZ= 3.4886 XYZ= -2.1449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7450.2361 YYYY= -3002.4551 ZZZZ= -456.5124 XXXY= 63.5896 XXXZ= 15.7092 YYYX= 32.2694 YYYZ= -4.1982 ZZZX= 3.8195 ZZZY= 0.7006 XXYY= -2393.5702 XXZZ= -1568.7098 YYZZ= -603.4856 XXYZ= 17.3497 YYXZ= 11.1802 ZZXY= 6.0220 N-N= 1.860207418822D+03 E-N=-6.489856302021D+03 KE= 6.245285903652D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28643 3.57600 84 (A)--O -0.27039 2.51075 85 (A)--O -0.26017 1.48586 86 (A)--O -0.19959 0.69183 87 (A)--O -0.19300 0.81840 88 (A)--O -0.12401 0.55685 89 (A)--V -0.08741 0.54744 90 (A)--V -0.07937 1.51284 91 (A)--V -0.06325 1.37581 92 (A)--V -0.05918 0.61925 93 (A)--V -0.04985 0.32630 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28447 3.60375 84 (A)--O -0.26872 2.74751 85 (A)--O -0.25854 1.26693 86 (A)--O -0.19278 0.68276 87 (A)--O -0.18563 0.79821 88 (A)--V -0.08889 0.62811 89 (A)--V -0.08482 0.55762 90 (A)--V -0.07714 1.42598 91 (A)--V -0.06284 1.38946 92 (A)--V -0.05494 0.58939 93 (A)--V -0.04795 0.31086 Total kinetic energy from orbitals= 6.245285903652D+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 -0.00300 -0.00107 -0.00100 4 Ag(107 0.00003 -0.00472 -0.00169 -0.00158 5 Ag(107 0.00000 0.00064 0.00023 0.00021 6 Ag(107 0.00002 -0.00311 -0.00111 -0.00104 7 Ag(107 0.00002 -0.00365 -0.00130 -0.00122 8 N(14) -0.00242 -0.78230 -0.27914 -0.26095 9 C(13) 0.00411 4.61653 1.64729 1.53991 10 C(13) -0.00172 -1.92935 -0.68844 -0.64356 11 C(13) 0.00232 2.60874 0.93086 0.87018 12 C(13) -0.00113 -1.27511 -0.45499 -0.42533 13 C(13) 0.00162 1.81926 0.64916 0.60684 14 H(1) -0.00028 -1.23565 -0.44091 -0.41217 15 H(1) -0.00020 -0.91143 -0.32522 -0.30402 16 H(1) 0.00010 0.44527 0.15888 0.14852 17 H(1) 0.00007 0.30685 0.10949 0.10235 18 H(1) -0.00016 -0.69324 -0.24737 -0.23124 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008026 0.012149 -0.004123 2 Atom 0.012545 0.010269 -0.022814 3 Atom -0.004313 0.002050 0.002264 4 Atom -0.005110 -0.000421 0.005531 5 Atom -0.009640 0.014111 -0.004471 6 Atom -0.005150 0.000948 0.004202 7 Atom -0.003360 -0.000014 0.003374 8 Atom 0.003059 -0.006191 0.003132 9 Atom -0.009558 0.020945 -0.011387 10 Atom 0.004186 -0.007049 0.002863 11 Atom -0.007770 0.016730 -0.008960 12 Atom 0.002790 -0.004266 0.001477 13 Atom -0.004755 0.011109 -0.006355 14 Atom 0.001615 -0.000264 -0.001351 15 Atom 0.000038 -0.000367 0.000329 16 Atom 0.000775 -0.000362 -0.000413 17 Atom 0.000607 -0.000330 -0.000277 18 Atom 0.000319 -0.000301 -0.000018 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000332 -0.000072 0.000639 2 Atom 0.001841 0.002384 -0.000483 3 Atom -0.005598 -0.001605 0.000706 4 Atom 0.005275 -0.004767 -0.001326 5 Atom -0.000418 -0.001438 0.000397 6 Atom -0.005021 -0.004312 0.002922 7 Atom 0.006171 -0.001108 -0.001133 8 Atom 0.004360 -0.000245 -0.000505 9 Atom 0.003673 -0.000521 -0.002762 10 Atom -0.000441 0.000218 0.000183 11 Atom -0.000968 0.000109 -0.003689 12 Atom -0.000337 0.000084 0.000623 13 Atom -0.000175 0.000144 0.000000 14 Atom 0.000051 0.000016 -0.000146 15 Atom 0.000337 0.000314 0.000266 16 Atom -0.000128 -0.000111 0.000112 17 Atom -0.000027 0.000162 0.000027 18 Atom -0.000140 0.000279 -0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 0.174 0.062 0.058 0.9997 0.0160 0.0158 1 Ag(107 Bbb -0.0041 0.090 0.032 0.030 -0.0152 -0.0395 0.9991 Bcc 0.0122 -0.264 -0.094 -0.088 -0.0166 0.9991 0.0392 Baa -0.0230 0.499 0.178 0.166 -0.0679 0.0182 0.9975 2 Ag(107 Bbb 0.0093 -0.202 -0.072 -0.067 -0.4681 0.8824 -0.0480 Bcc 0.0137 -0.297 -0.106 -0.099 0.8811 0.4702 0.0513 Baa -0.0077 0.167 0.059 0.056 0.8653 0.4902 0.1049 3 Ag(107 Bbb 0.0018 -0.039 -0.014 -0.013 0.0999 -0.3736 0.9222 Bcc 0.0059 -0.127 -0.045 -0.043 -0.4913 0.7875 0.3722 Baa -0.0093 0.202 0.072 0.067 0.8516 -0.4704 0.2314 4 Ag(107 Bbb 0.0007 -0.015 -0.005 -0.005 0.3015 0.8005 0.5179 Bcc 0.0086 -0.187 -0.067 -0.062 -0.4288 -0.3713 0.8235 Baa -0.0100 0.217 0.078 0.072 0.9681 0.0126 0.2501 5 Ag(107 Bbb -0.0041 0.089 0.032 0.030 -0.2497 -0.0268 0.9679 Bcc 0.0141 -0.307 -0.109 -0.102 -0.0189 0.9996 0.0228 Baa -0.0085 0.184 0.066 0.061 0.8885 0.4091 0.2080 6 Ag(107 Bbb -0.0004 0.008 0.003 0.003 -0.1872 0.7367 -0.6497 Bcc 0.0088 -0.191 -0.068 -0.064 -0.4191 0.5383 0.7312 Baa -0.0081 0.175 0.063 0.059 0.7954 -0.6058 0.0170 7 Ag(107 Bbb 0.0023 -0.051 -0.018 -0.017 0.3235 0.4481 0.8334 Bcc 0.0057 -0.125 -0.045 -0.042 0.5125 0.6574 -0.5524 Baa -0.0079 -0.306 -0.109 -0.102 -0.3678 0.9293 0.0343 8 N(14) Bbb 0.0030 0.118 0.042 0.039 0.2270 0.0540 0.9724 Bcc 0.0049 0.189 0.067 0.063 0.9018 0.3654 -0.2308 Baa -0.0116 -1.563 -0.558 -0.521 0.1238 0.0699 0.9898 9 C(13) Bbb -0.0100 -1.338 -0.477 -0.446 0.9853 -0.1273 -0.1143 Bcc 0.0216 2.901 1.035 0.968 0.1180 0.9894 -0.0847 Baa -0.0071 -0.949 -0.339 -0.316 0.0395 0.9990 -0.0192 10 C(13) Bbb 0.0028 0.380 0.136 0.127 -0.1513 0.0250 0.9882 Bcc 0.0042 0.568 0.203 0.190 0.9877 -0.0361 0.1522 Baa -0.0095 -1.272 -0.454 -0.424 0.0159 0.1399 0.9900 11 C(13) Bbb -0.0078 -1.048 -0.374 -0.349 0.9991 0.0362 -0.0212 Bcc 0.0173 2.320 0.828 0.774 -0.0388 0.9895 -0.1392 Baa -0.0043 -0.584 -0.208 -0.195 0.0482 0.9931 -0.1070 12 C(13) Bbb 0.0015 0.207 0.074 0.069 -0.0376 0.1088 0.9934 Bcc 0.0028 0.377 0.134 0.126 0.9981 -0.0438 0.0425 Baa -0.0064 -0.854 -0.305 -0.285 -0.0892 -0.0009 0.9960 13 C(13) Bbb -0.0047 -0.637 -0.227 -0.212 0.9960 0.0110 0.0892 Bcc 0.0111 1.491 0.532 0.497 -0.0110 0.9999 -0.0001 Baa -0.0014 -0.731 -0.261 -0.244 -0.0076 0.1308 0.9914 14 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 -0.0261 0.9910 -0.1309 Bcc 0.0016 0.862 0.308 0.288 0.9996 0.0269 0.0042 Baa -0.0006 -0.302 -0.108 -0.101 -0.4402 0.8911 -0.1101 15 H(1) Bbb -0.0001 -0.065 -0.023 -0.022 0.7090 0.2697 -0.6515 Bcc 0.0007 0.368 0.131 0.123 0.5509 0.3649 0.7506 Baa -0.0005 -0.268 -0.096 -0.089 0.0055 -0.6207 0.7841 16 H(1) Bbb -0.0003 -0.160 -0.057 -0.053 0.1556 0.7751 0.6124 Bcc 0.0008 0.428 0.153 0.143 0.9878 -0.1186 -0.1008 Baa -0.0004 -0.188 -0.067 -0.063 0.1155 0.8288 -0.5476 17 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 -0.1315 0.5592 0.8186 Bcc 0.0006 0.340 0.121 0.113 0.9846 -0.0225 0.1735 Baa -0.0003 -0.179 -0.064 -0.060 0.1442 0.9777 0.1527 18 H(1) Bbb -0.0002 -0.093 -0.033 -0.031 -0.5041 -0.0602 0.8615 Bcc 0.0005 0.272 0.097 0.091 0.8515 -0.2013 0.4842 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 10:29:57 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4368 LenP2D= 18405. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:30:18 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 10:30:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:31:44 2008, MaxMem= 1009254400 cpu: 256.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.26737027D+00-1.59305299D-02 1.48069704D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.003651311 0.000886162 -0.003231718 2 47 0.002255176 -0.001111491 -0.005057089 3 47 0.003672063 0.000182932 0.001035671 4 47 0.003243791 0.000484218 0.000479517 5 47 0.004462072 0.000303302 0.016437081 6 47 -0.008989155 -0.000975491 0.002875051 7 47 -0.000274462 0.000637562 -0.006267480 8 7 0.020254797 -0.013117773 0.000686568 9 6 -0.058185148 0.040092930 -0.024267341 10 6 0.047283224 -0.079487062 0.024664657 11 6 0.002812895 0.032301003 -0.016465201 12 6 -0.003558560 0.005784348 0.004693118 13 6 -0.002144825 0.000214838 -0.006600525 14 1 -0.005602496 0.000452562 0.001022551 15 1 0.011670854 -0.008216388 0.002782893 16 1 -0.013941467 0.023891206 0.007417702 17 1 0.002307572 -0.000395150 -0.001031290 18 1 -0.001615020 -0.001927708 0.000825835 ------------------------------------------------------------------- Cartesian Forces: Max 0.079487062 RMS 0.018431787 Leave Link 716 at Wed Jul 16 10:31:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037036928 RMS 0.006732358 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 0.01213 0.01799 0.02002 Eigenvalues --- 0.02080 0.02107 0.02181 0.02256 0.02340 Eigenvalues --- 0.02406 0.02598 0.03518 0.06436 0.06960 Eigenvalues --- 0.07355 0.07760 0.07996 0.08286 0.09096 Eigenvalues --- 0.09756 0.09761 0.11192 0.11653 0.12172 Eigenvalues --- 0.13004 0.13992 0.14968 0.15970 0.15984 Eigenvalues --- 0.16000 0.18351 0.21618 0.21966 0.22642 Eigenvalues --- 0.23195 0.24883 0.30340 0.35011 0.35165 Eigenvalues --- 0.35343 0.36256 0.36581 0.42165 0.43591 Eigenvalues --- 0.47824 0.49905 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=-2.81896902D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02571713 RMS(Int)= 0.00115202 Iteration 2 RMS(Cart)= 0.00133918 RMS(Int)= 0.00075000 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00074999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.11076 0.00645 0.00000 0.02457 0.02456 5.13532 R2 5.20246 0.00471 0.00000 0.02051 0.02052 5.22298 R3 5.39940 -0.00065 0.00000 -0.00292 -0.00290 5.39650 R4 4.26415 0.00620 0.00000 0.02424 0.02424 4.28839 R5 5.28955 0.00002 0.00000 0.00279 0.00277 5.29231 R6 5.39670 0.00121 0.00000 0.00964 0.00962 5.40632 R7 5.06447 0.01035 0.00000 0.04319 0.04317 5.10763 R8 5.29123 0.00303 0.00000 0.01747 0.01745 5.30868 R9 5.30126 0.00140 0.00000 0.00940 0.00939 5.31064 R10 5.49782 0.00179 0.00000 0.00977 0.00978 5.50760 R11 5.18499 0.00271 0.00000 0.01191 0.01193 5.19692 R12 5.05478 0.00746 0.00000 0.02897 0.02900 5.08378 R13 5.30119 0.00539 0.00000 0.02626 0.02628 5.32747 R14 2.60253 -0.00958 0.00000 -0.01026 -0.01005 2.59248 R15 2.57329 0.00226 0.00000 0.00108 0.00095 2.57424 R16 2.74245 -0.02491 0.00000 -0.03060 -0.03034 2.71211 R17 2.03682 0.00577 0.00000 0.00726 0.00726 2.04409 R18 2.57717 0.03704 0.00000 0.03407 0.03421 2.61139 R19 2.13990 -0.02560 0.00000 -0.03797 -0.03797 2.10193 R20 2.66235 0.00351 0.00000 0.00523 0.00506 2.66741 R21 2.05657 -0.00137 0.00000 -0.00178 -0.00178 2.05479 R22 2.65404 -0.00125 0.00000 -0.00091 -0.00122 2.65282 R23 2.05121 0.00022 0.00000 0.00028 0.00028 2.05149 R24 2.05408 -0.00116 0.00000 -0.00151 -0.00151 2.05257 A1 2.13298 -0.00155 0.00000 -0.00464 -0.00464 2.12834 A2 2.02873 0.00171 0.00000 0.00466 0.00465 2.03338 A3 2.12000 -0.00017 0.00000 -0.00010 -0.00009 2.11991 A4 2.10621 0.00070 0.00000 0.00272 0.00272 2.10893 A5 2.12259 -0.00026 0.00000 -0.00116 -0.00114 2.12145 A6 2.09440 -0.00030 0.00000 -0.00107 -0.00107 2.09332 A7 2.96882 0.00082 0.00000 0.00468 0.00469 2.97350 A8 2.13696 -0.00066 0.00000 -0.00286 -0.00284 2.13412 A9 1.98221 0.00007 0.00000 0.00104 0.00101 1.98322 A10 2.92835 0.00104 0.00000 0.00458 0.00457 2.93292 A11 2.05178 0.00097 0.00000 0.00393 0.00391 2.05569 A12 2.04451 0.00105 0.00000 0.00392 0.00391 2.04842 A13 1.99194 0.00150 0.00000 0.00642 0.00640 1.99834 A14 2.12364 -0.00206 0.00000 -0.00398 -0.00403 2.11962 A15 2.05487 0.00060 0.00000 0.00300 0.00296 2.05783 A16 2.02687 0.00128 0.00000 0.00495 0.00493 2.03180 A17 2.09094 0.00220 0.00000 0.00558 0.00547 2.09641 A18 2.10115 0.00017 0.00000 0.00245 0.00245 2.10360 A19 2.08734 -0.00222 0.00000 -0.00617 -0.00630 2.08103 A20 2.04200 0.01690 0.00000 0.04299 0.04020 2.08220 A21 2.02397 -0.00469 0.00000 0.01125 0.00738 2.03135 A22 2.10672 -0.00482 0.00000 0.01143 0.00787 2.11459 A23 2.10690 -0.00932 0.00000 -0.00856 -0.01030 2.09660 A24 1.97424 0.01301 0.00000 0.04180 0.03997 2.01421 A25 2.11987 0.00056 0.00000 0.00969 0.00761 2.12748 A26 2.06684 -0.00189 0.00000 0.00288 0.00259 2.06943 A27 2.11605 0.00084 0.00000 -0.00147 -0.00138 2.11466 A28 2.09879 0.00112 0.00000 -0.00068 -0.00057 2.09822 A29 2.07742 -0.00217 0.00000 0.00094 0.00016 2.07759 A30 2.12565 0.00023 0.00000 -0.00243 -0.00215 2.12349 A31 2.07903 0.00206 0.00000 0.00245 0.00273 2.08176 A32 2.12871 0.00272 0.00000 0.00547 0.00485 2.13356 A33 2.04884 -0.00329 0.00000 -0.00778 -0.00747 2.04137 A34 2.10563 0.00057 0.00000 0.00230 0.00260 2.10823 A35 3.14159 0.00006 0.00000 0.00057 0.00059 3.14219 A36 3.14159 0.00035 0.00000 -0.00271 -0.00273 3.13886 A37 3.11752 0.00032 0.00000 -0.00022 -0.00022 3.11731 A38 3.26882 -0.00101 0.00000 -0.00190 -0.00191 3.26691 D1 1.31944 0.00154 0.00000 0.01438 0.01439 1.33383 D2 -1.70718 -0.00044 0.00000 -0.00810 -0.00812 -1.71529 D3 -1.43062 0.00036 0.00000 0.00733 0.00735 -1.42327 D4 1.82595 -0.00163 0.00000 -0.01515 -0.01516 1.81079 D5 0.20389 0.00021 0.00000 0.00117 0.00119 0.20508 D6 -2.99517 0.00015 0.00000 -0.00039 -0.00038 -2.99555 D7 -0.16778 -0.00027 0.00000 -0.00010 -0.00011 -0.16789 D8 3.03424 -0.00027 0.00000 0.00140 0.00140 3.03564 D9 1.57080 0.00097 0.00000 0.01242 0.01244 1.58324 D10 -1.47733 -0.00081 0.00000 -0.01018 -0.01018 -1.48751 D11 -1.62779 0.00087 0.00000 0.01071 0.01071 -1.61708 D12 1.60726 -0.00091 0.00000 -0.01189 -0.01191 1.59535 D13 -0.41441 -0.00008 0.00000 0.00413 0.00418 -0.41023 D14 0.65231 -0.00199 0.00000 -0.01776 -0.01776 0.63455 D15 -0.63698 0.00225 0.00000 0.02051 0.02049 -0.61649 D16 0.35875 -0.00020 0.00000 -0.00800 -0.00804 0.35071 D17 2.91235 0.00633 0.00000 0.07361 0.07490 2.98724 D18 0.25392 -0.00716 0.00000 -0.06238 -0.06224 0.19168 D19 -0.32197 0.00822 0.00000 0.09649 0.09769 -0.22428 D20 -2.98040 -0.00526 0.00000 -0.03950 -0.03945 -3.01985 D21 -3.11496 -0.00248 0.00000 -0.00794 -0.00707 -3.12202 D22 0.02494 -0.00249 0.00000 -0.01333 -0.01283 0.01211 D23 0.11991 -0.00450 0.00000 -0.03112 -0.03012 0.08979 D24 -3.02338 -0.00451 0.00000 -0.03651 -0.03588 -3.05926 D25 0.38148 -0.01281 0.00000 -0.12285 -0.12352 0.25796 D26 3.10451 -0.00206 0.00000 -0.01634 -0.01634 3.08817 D27 3.01579 0.00180 0.00000 0.02049 0.02081 3.03660 D28 -0.54436 0.01255 0.00000 0.12700 0.12799 -0.41638 D29 -0.22099 0.00906 0.00000 0.07400 0.07322 -0.14777 D30 2.86173 0.01027 0.00000 0.08810 0.08740 2.94913 D31 -2.90895 -0.00526 0.00000 -0.04854 -0.04838 -2.95733 D32 0.17377 -0.00405 0.00000 -0.03444 -0.03420 0.13957 D33 0.00756 0.00093 0.00000 0.00502 0.00460 0.01216 D34 -3.08347 -0.00207 0.00000 -0.01761 -0.01747 -3.10094 D35 -3.07576 -0.00026 0.00000 -0.00891 -0.00942 -3.08518 D36 0.11640 -0.00326 0.00000 -0.03154 -0.03149 0.08491 D37 0.04744 -0.00355 0.00000 -0.02834 -0.02798 0.01946 D38 -3.09240 -0.00353 0.00000 -0.02277 -0.02199 -3.11438 D39 3.13984 -0.00068 0.00000 -0.00647 -0.00658 3.13325 D40 0.00000 -0.00066 0.00000 -0.00090 -0.00059 -0.00059 Item Value Threshold Converged? Maximum Force 0.037037 0.000450 NO RMS Force 0.006732 0.000300 NO Maximum Displacement 0.099365 0.001800 NO RMS Displacement 0.025358 0.001200 NO Predicted change in Energy=-1.175945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:32:08 2008, MaxMem= 1009254400 cpu: 6.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.007094 0.001812 0.004127 2 47 0 0.005095 -0.002668 2.721589 3 47 0 2.426367 -0.022080 1.314370 4 47 0 2.401673 -0.572936 4.176229 5 47 0 0.015615 -0.014505 5.424385 6 47 0 -2.341940 -0.442677 4.201320 7 47 0 -2.486297 0.003207 1.421376 8 7 0 0.063054 0.140141 -2.259885 9 6 0 0.096461 -1.002354 -3.018601 10 6 0 -0.052020 -0.904360 -4.442719 11 6 0 0.078992 0.319376 -5.071141 12 6 0 0.178237 1.480232 -4.274281 13 6 0 0.155494 1.351254 -2.876591 14 1 0 0.147271 0.391374 -6.153950 15 1 0 -0.096885 -1.930783 -2.498335 16 1 0 0.038040 -1.863330 -4.999008 17 1 0 0.245259 2.470061 -4.715055 18 1 0 0.204603 2.227378 -2.236460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.717493 0.000000 3 Ag 2.763881 2.800572 0.000000 4 Ag 4.851693 2.860903 2.914497 0.000000 5 Ag 5.420330 2.702842 4.764872 2.750093 0.000000 6 Ag 4.823432 2.809232 5.590003 4.745467 2.690220 7 Ag 2.855703 2.810271 4.913895 5.640337 4.720588 8 N 2.269319 4.983858 4.287991 6.884852 7.685973 9 C 3.186842 5.827307 5.016377 7.567297 8.500964 10 C 4.538459 7.221054 6.329683 8.967537 9.907378 11 C 5.085923 7.799732 6.811866 9.576269 10.501027 12 C 4.530436 7.153403 6.208385 8.976095 9.814520 13 C 3.185273 5.761540 4.960550 7.647881 8.413742 14 H 6.172318 8.885420 7.819273 10.617195 11.586195 15 H 3.163116 5.565576 4.954459 7.255091 8.151948 16 H 5.339678 7.941711 6.996646 9.562262 10.586113 17 H 5.331661 7.840647 6.879096 9.641830 10.441936 18 H 3.165152 5.440144 4.754439 7.334266 7.984379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.819173 0.000000 8 N 6.918876 4.479914 0.000000 9 C 7.641093 5.234042 1.371882 0.000000 10 C 8.954121 6.413813 2.422599 1.435187 0.000000 11 C 9.613541 6.988093 2.817009 2.441351 1.381886 12 C 9.049015 6.459246 2.422169 2.783281 2.401597 13 C 7.717006 5.221954 1.362228 2.358627 2.753836 14 H 10.682857 8.029441 3.903070 3.431541 2.155680 15 H 7.220810 4.981339 2.090732 1.081684 2.199133 16 H 9.608777 7.146858 3.393717 2.160256 1.112292 17 H 9.730332 7.155596 3.389629 3.867527 3.398420 18 H 7.420181 5.056446 2.092162 3.324847 3.839428 11 12 13 14 15 11 C 0.000000 12 C 1.411532 0.000000 13 C 2.426248 1.403813 0.000000 14 H 1.087346 2.172493 3.415044 0.000000 15 H 3.422496 3.855476 3.313387 4.337690 0.000000 16 H 2.184281 3.424075 3.853829 2.535649 2.505219 17 H 2.186295 1.085603 2.154005 2.530012 4.939467 18 H 3.419308 2.170630 1.086173 4.326768 4.177292 16 17 18 16 H 0.000000 17 H 4.347625 0.000000 18 H 4.938958 2.490779 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 -2.022072 0.049456 0.017307 2 47 0 0.689964 -0.001633 -0.147063 3 47 0 -0.750177 -2.402545 -0.077669 4 47 0 2.140308 -2.427742 0.294825 5 47 0 3.387844 -0.050962 -0.303155 6 47 0 2.229741 2.316523 0.236379 7 47 0 -0.569922 2.507847 -0.033837 8 7 0 -4.291112 0.013931 0.018691 9 6 0 -4.978160 -0.027281 1.205421 10 6 0 -6.403178 0.143114 1.198300 11 6 0 -7.107986 0.041093 0.014052 12 6 0 -6.386033 -0.050561 -1.195413 13 6 0 -4.982858 -0.049900 -1.153093 14 1 0 -8.194092 -0.010522 0.008350 15 1 0 -4.398594 0.143428 2.102640 16 1 0 -6.900422 0.045366 2.188444 17 1 0 -6.888135 -0.095108 -2.156894 18 1 0 -4.398946 -0.093839 -2.067909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1937513 0.0906108 0.0635111 Leave Link 202 at Wed Jul 16 10:32:21 2008, MaxMem= 1009254400 cpu: 6.3 (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 1854.0691386930 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 10:32:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4366 LenP2D= 18363. 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 10:32:49 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:33:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10033.3401533070 Leave Link 401 at Wed Jul 16 10:33:20 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. 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= -1268.84815727226 DIIS: error= 3.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84815727226 IErMin= 1 ErrMin= 3.31D-03 ErrMax= 3.31D-03 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 4.78D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.037 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.70D-04 MaxDP=1.46D-02 OVMax= 1.48D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84888281441 Delta-E= -0.000725542154 Rises=F Damp=T DIIS: error= 2.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84888281441 IErMin= 2 ErrMin= 2.54D-03 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 4.78D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: -0.294D+01 0.394D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.287D+01 0.387D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=1.28D-02 DE=-7.26D-04 OVMax= 6.48D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85107462097 Delta-E= -0.002191806557 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85107462097 IErMin= 3 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.198D+01 0.257D+01 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.196D+01 0.255D+01 0.413D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=4.46D-03 DE=-2.19D-03 OVMax= 4.88D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.85126645101 Delta-E= -0.000191830043 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.85126645101 IErMin= 4 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 6.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.104D+01 0.134D+01 0.262D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.134D+01 0.261D+00 0.434D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=9.35D-04 DE=-1.92D-04 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.85127602788 Delta-E= -0.000009576867 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.85127602788 IErMin= 5 ErrMin= 6.51D-05 ErrMax= 6.51D-05 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D+00 0.179D+00 0.622D-01 0.236D+00 0.662D+00 Coeff: -0.139D+00 0.179D+00 0.622D-01 0.236D+00 0.662D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=2.40D-04 DE=-9.58D-06 OVMax= 5.14D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.85127666380 Delta-E= -0.000000635920 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85127666380 IErMin= 6 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.516D-02 0.155D-01 0.107D+00 0.403D+00 0.477D+00 Coeff: 0.305D-02-0.516D-02 0.155D-01 0.107D+00 0.403D+00 0.477D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.30D-04 DE=-6.36D-07 OVMax= 2.47D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.85127680794 Delta-E= -0.000000144137 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85127680794 IErMin= 7 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-01-0.304D-01-0.254D-02 0.158D-01 0.922D-01 0.221D+00 Coeff-Com: 0.681D+00 Coeff: 0.233D-01-0.304D-01-0.254D-02 0.158D-01 0.922D-01 0.221D+00 Coeff: 0.681D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=7.23D-05 DE=-1.44D-07 OVMax= 2.07D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.85127682413 Delta-E= -0.000000016191 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85127682413 IErMin= 8 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-02-0.126D-01-0.341D-02-0.957D-02-0.210D-01 0.182D-01 Coeff-Com: 0.312D+00 0.707D+00 Coeff: 0.973D-02-0.126D-01-0.341D-02-0.957D-02-0.210D-01 0.182D-01 Coeff: 0.312D+00 0.707D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=3.51D-05 DE=-1.62D-08 OVMax= 1.12D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.85127682967 Delta-E= -0.000000005542 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.85127682967 IErMin= 9 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.477D-02-0.242D-04-0.596D-02-0.272D-01-0.468D-01 Coeff-Com: -0.874D-01 0.122D+00 0.104D+01 Coeff: -0.362D-02 0.477D-02-0.242D-04-0.596D-02-0.272D-01-0.468D-01 Coeff: -0.874D-01 0.122D+00 0.104D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=3.23D-05 DE=-5.54D-09 OVMax= 1.10D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.85127683233 Delta-E= -0.000000002657 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.85127683233 IErMin=10 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.925D-02 0.166D-02 0.974D-03-0.722D-02-0.386D-01 Coeff-Com: -0.204D+00-0.235D+00 0.710D+00 0.770D+00 Coeff: -0.712D-02 0.925D-02 0.166D-02 0.974D-03-0.722D-02-0.386D-01 Coeff: -0.204D+00-0.235D+00 0.710D+00 0.770D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.40D-05 DE=-2.66D-09 OVMax= 7.63D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.85127683352 Delta-E= -0.000000001189 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.85127683352 IErMin=11 ErrMin= 8.37D-07 ErrMax= 8.37D-07 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-03 0.127D-02 0.437D-03 0.208D-02 0.573D-02 0.279D-02 Coeff-Com: -0.382D-01-0.105D+00-0.111D+00 0.276D+00 0.967D+00 Coeff: -0.987D-03 0.127D-02 0.437D-03 0.208D-02 0.573D-02 0.279D-02 Coeff: -0.382D-01-0.105D+00-0.111D+00 0.276D+00 0.967D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.04D-05 DE=-1.19D-09 OVMax= 3.90D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.85127683380 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.85127683380 IErMin=12 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.144D-02-0.138D-03 0.929D-03 0.482D-02 0.105D-01 Coeff-Com: 0.247D-01 0.560D-02-0.209D+00-0.505D-01 0.506D+00 0.707D+00 Coeff: 0.110D-02-0.144D-02-0.138D-03 0.929D-03 0.482D-02 0.105D-01 Coeff: 0.247D-01 0.560D-02-0.209D+00-0.505D-01 0.506D+00 0.707D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=3.93D-06 DE=-2.84D-10 OVMax= 1.54D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.85127683386 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.85127683386 IErMin=13 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.137D-02-0.238D-03-0.219D-03 0.101D-02 0.555D-02 Coeff-Com: 0.299D-01 0.450D-01-0.929D-01-0.134D+00-0.344D-01 0.404D+00 Coeff-Com: 0.777D+00 Coeff: 0.105D-02-0.137D-02-0.238D-03-0.219D-03 0.101D-02 0.555D-02 Coeff: 0.299D-01 0.450D-01-0.929D-01-0.134D+00-0.344D-01 0.404D+00 Coeff: 0.777D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=2.96D-06 DE=-6.05D-11 OVMax= 8.43D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.85127683388 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.85127683388 IErMin=14 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.435D-03-0.106D-03-0.375D-03-0.634D-03 0.499D-03 Coeff-Com: 0.105D-01 0.220D-01-0.264D-02-0.573D-01-0.142D+00 0.758D-01 Coeff-Com: 0.449D+00 0.645D+00 Coeff: 0.336D-03-0.435D-03-0.106D-03-0.375D-03-0.634D-03 0.499D-03 Coeff: 0.105D-01 0.220D-01-0.264D-02-0.573D-01-0.142D+00 0.758D-01 Coeff: 0.449D+00 0.645D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.02D-06 DE=-2.32D-11 OVMax= 3.08D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.85127683386 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.85127683388 IErMin=15 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 8.45D-13 BMatP= 4.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-07 0.155D-05-0.180D-04-0.173D-03-0.577D-03-0.830D-03 Coeff-Com: 0.666D-03 0.478D-02 0.149D-01-0.955D-02-0.765D-01-0.230D-01 Coeff-Com: 0.120D+00 0.364D+00 0.607D+00 Coeff: -0.596D-07 0.155D-05-0.180D-04-0.173D-03-0.577D-03-0.830D-03 Coeff: 0.666D-03 0.478D-02 0.149D-01-0.955D-02-0.765D-01-0.230D-01 Coeff: 0.120D+00 0.364D+00 0.607D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=3.72D-07 DE= 2.64D-11 OVMax= 9.46D-07 SCF Done: E(UB+HF-LYP) = -1268.85127683 A.U. after 15 cycles Convg = 0.7839D-08 -V/T = 3.0317 S**2 = 0.7569 KE= 6.245183789503D+02 PE=-6.477636964097D+03 EE= 2.730198169620D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 10:37:22 2008, MaxMem= 1009254400 cpu: 920.2 (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= 4366 LenP2D= 18363. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:37:43 2008, MaxMem= 1009254400 cpu: 41.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:37:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:39:08 2008, MaxMem= 1009254400 cpu: 253.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.29878331D+00-1.47271316D-02 2.75996571D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.003057410 0.000883156 -0.002828209 2 47 0.001803014 -0.001199919 -0.003850292 3 47 0.002946435 0.000108624 0.000857698 4 47 0.002558946 0.000628466 0.000364842 5 47 0.003668615 -0.000134644 0.013357713 6 47 -0.007276419 -0.000439769 0.002537279 7 47 0.000024809 0.000514526 -0.005361978 8 7 0.013692525 -0.009964712 -0.002292306 9 6 -0.040759949 0.026260826 -0.017457029 10 6 0.034196844 -0.046193874 0.018662230 11 6 0.001217489 0.019417886 -0.007397674 12 6 -0.002375632 0.001326303 0.001848533 13 6 -0.002447659 -0.000160662 -0.003814993 14 1 -0.003950520 -0.000113174 0.000438772 15 1 0.009418861 -0.004284881 0.001352894 16 1 -0.010302701 0.014865289 0.003762736 17 1 0.001625320 -0.000424286 -0.000795121 18 1 -0.000982567 -0.001089155 0.000614906 ------------------------------------------------------------------- Cartesian Forces: Max 0.046193874 RMS 0.012072808 Leave Link 716 at Wed Jul 16 10:39:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019722763 RMS 0.004327536 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= 9.88D-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 1.41555. Iteration 1 RMS(Cart)= 0.03446815 RMS(Int)= 0.00295980 Iteration 2 RMS(Cart)= 0.00251601 RMS(Int)= 0.00247152 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00247151 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00247151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13532 0.00546 0.03477 0.00000 0.03474 5.17006 R2 5.22298 0.00387 0.02905 0.00000 0.02911 5.25209 R3 5.39650 -0.00070 -0.00411 0.00000 -0.00406 5.39244 R4 4.28839 0.00501 0.03431 0.00000 0.03431 4.32271 R5 5.29231 -0.00002 0.00392 0.00000 0.00384 5.29616 R6 5.40632 0.00089 0.01362 0.00000 0.01357 5.41989 R7 5.10763 0.00843 0.06110 0.00000 0.06103 5.16866 R8 5.30868 0.00243 0.02470 0.00000 0.02461 5.33328 R9 5.31064 0.00106 0.01329 0.00000 0.01323 5.32388 R10 5.50760 0.00148 0.01384 0.00000 0.01389 5.52149 R11 5.19692 0.00215 0.01689 0.00000 0.01695 5.21387 R12 5.08378 0.00600 0.04105 0.00000 0.04115 5.12493 R13 5.32747 0.00457 0.03720 0.00000 0.03726 5.36473 R14 2.59248 -0.00792 -0.01423 0.00000 -0.01354 2.57894 R15 2.57424 0.00060 0.00134 0.00000 0.00095 2.57519 R16 2.71211 -0.01788 -0.04295 0.00000 -0.04200 2.67011 R17 2.04409 0.00264 0.01028 0.00000 0.01028 2.05437 R18 2.61139 0.01972 0.04843 0.00000 0.04882 2.66021 R19 2.10193 -0.01553 -0.05375 0.00000 -0.05375 2.04818 R20 2.66741 -0.00048 0.00716 0.00000 0.00651 2.67392 R21 2.05479 -0.00069 -0.00252 0.00000 -0.00252 2.05226 R22 2.65282 -0.00118 -0.00173 0.00000 -0.00272 2.65011 R23 2.05149 0.00004 0.00040 0.00000 0.00040 2.05190 R24 2.05257 -0.00056 -0.00213 0.00000 -0.00213 2.05044 A1 2.12834 -0.00131 -0.00657 0.00000 -0.00658 2.12176 A2 2.03338 0.00153 0.00658 0.00000 0.00653 2.03991 A3 2.11991 -0.00022 -0.00012 0.00000 -0.00007 2.11984 A4 2.10893 0.00059 0.00384 0.00000 0.00384 2.11277 A5 2.12145 -0.00019 -0.00162 0.00000 -0.00157 2.11988 A6 2.09332 -0.00022 -0.00152 0.00000 -0.00151 2.09182 A7 2.97350 0.00080 0.00664 0.00000 0.00666 2.98016 A8 2.13412 -0.00060 -0.00403 0.00000 -0.00398 2.13014 A9 1.98322 0.00009 0.00143 0.00000 0.00131 1.98453 A10 2.93292 0.00098 0.00647 0.00000 0.00646 2.93938 A11 2.05569 0.00083 0.00554 0.00000 0.00549 2.06118 A12 2.04842 0.00088 0.00553 0.00000 0.00547 2.05389 A13 1.99834 0.00125 0.00906 0.00000 0.00901 2.00735 A14 2.11962 -0.00162 -0.00570 0.00000 -0.00586 2.11376 A15 2.05783 0.00047 0.00419 0.00000 0.00408 2.06191 A16 2.03180 0.00110 0.00698 0.00000 0.00692 2.03872 A17 2.09641 0.00148 0.00774 0.00000 0.00747 2.10388 A18 2.10360 0.00004 0.00347 0.00000 0.00343 2.10703 A19 2.08103 -0.00144 -0.00892 0.00000 -0.00940 2.07163 A20 2.08220 0.01035 0.05690 0.00000 0.04718 2.12938 A21 2.03135 -0.00347 0.01045 0.00000 -0.00161 2.02974 A22 2.11459 -0.00345 0.01114 0.00000 -0.00042 2.11416 A23 2.09660 -0.00552 -0.01458 0.00000 -0.02025 2.07635 A24 2.01421 0.00843 0.05658 0.00000 0.05009 2.06430 A25 2.12748 -0.00061 0.01077 0.00000 0.00373 2.13121 A26 2.06943 -0.00087 0.00367 0.00000 0.00273 2.07216 A27 2.11466 -0.00001 -0.00196 0.00000 -0.00166 2.11300 A28 2.09822 0.00092 -0.00081 0.00000 -0.00046 2.09776 A29 2.07759 -0.00167 0.00023 0.00000 -0.00219 2.07540 A30 2.12349 0.00002 -0.00305 0.00000 -0.00219 2.12130 A31 2.08176 0.00169 0.00387 0.00000 0.00472 2.08648 A32 2.13356 0.00091 0.00687 0.00000 0.00488 2.13845 A33 2.04137 -0.00169 -0.01058 0.00000 -0.00959 2.03178 A34 2.10823 0.00077 0.00368 0.00000 0.00460 2.11283 A35 3.14219 0.00006 0.00084 0.00000 0.00092 3.14311 A36 3.13886 0.00030 -0.00387 0.00000 -0.00392 3.13494 A37 3.11731 0.00035 -0.00031 0.00000 -0.00029 3.11702 A38 3.26691 -0.00099 -0.00270 0.00000 -0.00272 3.26419 D1 1.33383 0.00126 0.02037 0.00000 0.02043 1.35427 D2 -1.71529 -0.00019 -0.01149 0.00000 -0.01155 -1.72684 D3 -1.42327 0.00012 0.01040 0.00000 0.01046 -1.41281 D4 1.81079 -0.00133 -0.02146 0.00000 -0.02152 1.78927 D5 0.20508 0.00021 0.00169 0.00000 0.00175 0.20683 D6 -2.99555 0.00014 -0.00054 0.00000 -0.00052 -2.99607 D7 -0.16789 -0.00025 -0.00016 0.00000 -0.00019 -0.16808 D8 3.03564 -0.00024 0.00198 0.00000 0.00198 3.03762 D9 1.58324 0.00069 0.01761 0.00000 0.01768 1.60092 D10 -1.48751 -0.00051 -0.01441 0.00000 -0.01444 -1.50195 D11 -1.61708 0.00058 0.01516 0.00000 0.01518 -1.60191 D12 1.59535 -0.00062 -0.01686 0.00000 -0.01694 1.57841 D13 -0.41023 0.00003 0.00591 0.00000 0.00609 -0.40413 D14 0.63455 -0.00181 -0.02514 0.00000 -0.02513 0.60942 D15 -0.61649 0.00204 0.02901 0.00000 0.02896 -0.58753 D16 0.35071 -0.00027 -0.01139 0.00000 -0.01155 0.33916 D17 2.98724 0.00488 0.10602 0.00000 0.10989 3.09714 D18 0.19168 -0.00471 -0.08811 0.00000 -0.08684 0.10484 D19 -0.22428 0.00612 0.13828 0.00000 0.14188 -0.08240 D20 -3.01985 -0.00346 -0.05584 0.00000 -0.05486 -3.07470 D21 -3.12202 -0.00139 -0.01000 0.00000 -0.00689 -3.12892 D22 0.01211 -0.00139 -0.01816 0.00000 -0.01636 -0.00425 D23 0.08979 -0.00270 -0.04263 0.00000 -0.03910 0.05069 D24 -3.05926 -0.00270 -0.05079 0.00000 -0.04857 -3.10783 D25 0.25796 -0.00850 -0.17485 0.00000 -0.17625 0.08170 D26 3.08817 -0.00078 -0.02313 0.00000 -0.02253 3.06564 D27 3.03660 0.00173 0.02945 0.00000 0.03028 3.06688 D28 -0.41638 0.00946 0.18117 0.00000 0.18400 -0.23238 D29 -0.14777 0.00564 0.10365 0.00000 0.10062 -0.04714 D30 2.94913 0.00673 0.12372 0.00000 0.12093 3.07007 D31 -2.95733 -0.00414 -0.06849 0.00000 -0.06743 -3.02476 D32 0.13957 -0.00306 -0.04841 0.00000 -0.04712 0.09245 D33 0.01216 0.00023 0.00651 0.00000 0.00505 0.01720 D34 -3.10094 -0.00132 -0.02474 0.00000 -0.02426 -3.12520 D35 -3.08518 -0.00082 -0.01333 0.00000 -0.01505 -3.10023 D36 0.08491 -0.00237 -0.04457 0.00000 -0.04436 0.04055 D37 0.01946 -0.00193 -0.03960 0.00000 -0.03831 -0.01884 D38 -3.11438 -0.00192 -0.03112 0.00000 -0.02835 3.14045 D39 3.13325 -0.00044 -0.00932 0.00000 -0.00971 3.12355 D40 -0.00059 -0.00043 -0.00084 0.00000 0.00025 -0.00034 Item Value Threshold Converged? Maximum Force 0.019723 0.000450 NO RMS Force 0.004328 0.000300 NO Maximum Displacement 0.137576 0.001800 NO RMS Displacement 0.033849 0.001200 NO Predicted change in Energy=-8.899569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:39:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.015506 0.004312 0.007563 2 47 0 0.011823 -0.007791 2.743276 3 47 0 2.429881 -0.053162 1.327109 4 47 0 2.411302 -0.605680 4.196180 5 47 0 0.034999 -0.038077 5.478147 6 47 0 -2.348713 -0.405766 4.238133 7 47 0 -2.484349 0.041727 1.438017 8 7 0 0.044018 0.145208 -2.274795 9 6 0 0.038022 -0.984907 -3.039813 10 6 0 0.020783 -0.933336 -4.451729 11 6 0 0.109973 0.318531 -5.089343 12 6 0 0.155526 1.486325 -4.291631 13 6 0 0.131404 1.355160 -2.895611 14 1 0 0.166265 0.393635 -6.171291 15 1 0 -0.097827 -1.924412 -2.509989 16 1 0 0.089272 -1.865517 -5.000433 17 1 0 0.209201 2.475760 -4.735630 18 1 0 0.165850 2.227133 -2.250788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.735877 0.000000 3 Ag 2.779285 2.802605 0.000000 4 Ag 4.879140 2.868083 2.921847 0.000000 5 Ag 5.470981 2.735136 4.792369 2.759063 0.000000 6 Ag 4.848685 2.822253 5.606545 4.764396 2.711994 7 Ag 2.853557 2.817274 4.916398 5.656324 4.761946 8 N 2.287478 5.020507 4.324975 6.931190 7.755113 9 C 3.204359 5.865114 5.065486 7.624688 8.570422 10 C 4.556949 7.254297 6.322455 8.978212 9.970162 11 C 5.108124 7.840028 6.833080 9.610995 10.573771 12 C 4.550680 7.193258 6.254036 9.028176 9.888725 13 C 3.205431 5.802498 5.009764 7.703008 8.489418 14 H 6.193775 8.924938 7.845355 10.654731 11.658173 15 H 3.172511 5.593055 4.961271 7.280625 8.208911 16 H 5.346706 7.963804 6.985762 9.568527 10.636875 17 H 5.353170 7.882958 6.934239 9.701637 10.520026 18 H 3.173952 5.473508 4.809047 7.391231 8.055106 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.838890 0.000000 8 N 6.960386 4.493142 0.000000 9 C 7.681172 5.240925 1.364715 0.000000 10 C 9.022557 6.474221 2.429575 1.412963 0.000000 11 C 9.673239 7.029477 2.820651 2.429959 1.407721 12 C 9.088900 6.471837 2.424594 2.772696 2.428692 13 C 7.755137 5.229493 1.362730 2.346364 2.769648 14 H 10.738727 8.065430 3.906321 3.423884 2.176903 15 H 7.273921 5.014772 2.087765 1.087124 2.183267 16 H 9.665699 7.191296 3.387353 2.149914 1.083849 17 H 9.765989 7.161958 3.393297 3.857630 3.426082 18 H 7.440516 5.040519 2.085625 3.309999 3.854056 11 12 13 14 15 11 C 0.000000 12 C 1.414977 0.000000 13 C 2.426421 1.402376 0.000000 14 H 1.086012 2.174215 3.414063 0.000000 15 H 3.424477 3.856367 3.310112 4.341453 0.000000 16 H 2.185955 3.426607 3.847701 2.545703 2.498156 17 H 2.188286 1.085816 2.155798 2.529469 4.940573 18 H 3.421005 2.171162 1.085044 4.328055 4.167977 16 17 18 16 H 0.000000 17 H 4.350999 0.000000 18 H 4.931145 2.497625 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 -2.037875 0.056879 0.016725 2 47 0 0.692612 -0.001939 -0.144528 3 47 0 -0.750112 -2.403947 -0.085398 4 47 0 2.147932 -2.435674 0.285450 5 47 0 3.423453 -0.057177 -0.287460 6 47 0 2.240873 2.327514 0.231836 7 47 0 -0.579716 2.509226 -0.033785 8 7 0 -4.325168 0.027853 0.018214 9 6 0 -5.017727 0.006423 1.193947 10 6 0 -6.429744 0.041361 1.232056 11 6 0 -7.145675 -0.000509 0.020706 12 6 0 -6.423377 -0.017781 -1.195908 13 6 0 -5.021684 -0.013745 -1.152327 14 1 0 -8.230858 -0.042062 0.012245 15 1 0 -4.428313 0.106136 2.101959 16 1 0 -6.919831 -0.050645 2.194385 17 1 0 -6.929173 -0.034748 -2.156574 18 1 0 -4.433279 -0.027632 -2.063868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1930274 0.0894279 0.0628340 Leave Link 202 at Wed Jul 16 10:39:41 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1845.8383733692 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 10:39:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4362 LenP2D= 18333. 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 10:40:09 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:40:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7569 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10043.4307457812 Leave Link 401 at Wed Jul 16 10:40:40 2008, MaxMem= 1009254400 cpu: 37.3 (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= -1268.85436955807 DIIS: error= 5.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85436955807 IErMin= 1 ErrMin= 5.30D-03 ErrMax= 5.30D-03 EMaxC= 1.00D-01 BMatC= 9.21D-03 BMatP= 9.21D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.037 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.66D-04 MaxDP=2.14D-02 OVMax= 2.05D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.85574948057 Delta-E= -0.001379922496 Rises=F Damp=T DIIS: error= 4.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.85574948057 IErMin= 2 ErrMin= 4.07D-03 ErrMax= 4.07D-03 EMaxC= 1.00D-01 BMatC= 5.36D-03 BMatP= 9.21D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: -0.289D+01 0.389D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.278D+01 0.378D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.43D-04 MaxDP=1.83D-02 DE=-1.38D-03 OVMax= 9.22D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.85988271601 Delta-E= -0.004133235442 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.85988271601 IErMin= 3 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 5.36D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.193D+01 0.251D+01 0.422D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D+01 0.246D+01 0.433D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=6.36D-03 DE=-4.13D-03 OVMax= 7.34D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86026956198 Delta-E= -0.000386845971 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86026956198 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.103D+01 0.133D+01 0.272D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.133D+01 0.271D+00 0.427D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.33D-03 DE=-3.87D-04 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86028766881 Delta-E= -0.000018106826 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86028766881 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 6.47D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.153D+00 0.197D+00 0.677D-01 0.246D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.156D-01 0.984D+00 Coeff: -0.153D+00 0.197D+00 0.677D-01 0.245D+00 0.643D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=3.61D-04 DE=-1.81D-05 OVMax= 6.34D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86028892521 Delta-E= -0.000001256403 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86028892521 IErMin= 6 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 9.25D-07 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.576D-02 0.160D-01 0.111D+00 0.398D+00 0.478D+00 Coeff: 0.352D-02-0.576D-02 0.160D-01 0.111D+00 0.398D+00 0.478D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=1.41D-04 DE=-1.26D-06 OVMax= 2.93D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86028921640 Delta-E= -0.000000291191 Rises=F Damp=F DIIS: error= 9.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86028921640 IErMin= 7 ErrMin= 9.79D-06 ErrMax= 9.79D-06 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 9.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-01-0.280D-01-0.110D-02 0.228D-01 0.110D+00 0.227D+00 Coeff-Com: 0.649D+00 Coeff: 0.213D-01-0.280D-01-0.110D-02 0.228D-01 0.110D+00 0.227D+00 Coeff: 0.649D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=5.62D-05 DE=-2.91D-07 OVMax= 2.49D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86028923913 Delta-E= -0.000000022731 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86028923913 IErMin= 8 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-02-0.127D-01-0.267D-02-0.437D-02-0.177D-02 0.387D-01 Coeff-Com: 0.313D+00 0.660D+00 Coeff: 0.980D-02-0.127D-01-0.267D-02-0.437D-02-0.177D-02 0.387D-01 Coeff: 0.313D+00 0.660D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=2.79D-05 DE=-2.27D-08 OVMax= 1.79D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86028924586 Delta-E= -0.000000006729 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86028924586 IErMin= 9 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.843D-03-0.716D-03-0.430D-02-0.139D-01-0.140D-01 Coeff-Com: 0.274D-01 0.189D+00 0.817D+00 Coeff: 0.678D-03-0.843D-03-0.716D-03-0.430D-02-0.139D-01-0.140D-01 Coeff: 0.274D-01 0.189D+00 0.817D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=2.22D-05 DE=-6.73D-09 OVMax= 1.60D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86028924877 Delta-E= -0.000000002910 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86028924877 IErMin=10 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-02 0.652D-02 0.114D-02 0.309D-03-0.561D-02-0.280D-01 Coeff-Com: -0.154D+00-0.251D+00 0.511D+00 0.925D+00 Coeff: -0.501D-02 0.652D-02 0.114D-02 0.309D-03-0.561D-02-0.280D-01 Coeff: -0.154D+00-0.251D+00 0.511D+00 0.925D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=2.99D-05 DE=-2.91D-09 OVMax= 2.01D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86028925104 Delta-E= -0.000000002269 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86028925104 IErMin=11 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.196D-02 0.487D-03 0.151D-02 0.263D-02-0.253D-02 Coeff-Com: -0.519D-01-0.134D+00-0.144D+00 0.269D+00 0.106D+01 Coeff: -0.151D-02 0.196D-02 0.487D-03 0.151D-02 0.263D-02-0.253D-02 Coeff: -0.519D-01-0.134D+00-0.144D+00 0.269D+00 0.106D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=1.76D-05 DE=-2.27D-09 OVMax= 1.35D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86028925171 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86028925171 IErMin=12 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.242D-03 0.509D-04 0.854D-03 0.279D-02 0.431D-02 Coeff-Com: 0.115D-02-0.205D-01-0.173D+00-0.572D-01 0.598D+00 0.643D+00 Coeff: 0.180D-03-0.242D-03 0.509D-04 0.854D-03 0.279D-02 0.431D-02 Coeff: 0.115D-02-0.205D-01-0.173D+00-0.572D-01 0.598D+00 0.643D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=6.70D-06 DE=-6.75D-10 OVMax= 4.21D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86028925179 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86028925179 IErMin=13 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-03-0.762D-03-0.112D-03 0.110D-03 0.117D-02 0.378D-02 Coeff-Com: 0.169D-01 0.277D-01-0.740D-01-0.123D+00 0.899D-01 0.406D+00 Coeff-Com: 0.652D+00 Coeff: 0.584D-03-0.762D-03-0.112D-03 0.110D-03 0.117D-02 0.378D-02 Coeff: 0.169D-01 0.277D-01-0.740D-01-0.123D+00 0.899D-01 0.406D+00 Coeff: 0.652D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=3.06D-06 DE=-7.46D-11 OVMax= 1.90D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86028925184 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86028925184 IErMin=14 ErrMin= 6.37D-08 ErrMax= 6.37D-08 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.329D-03-0.795D-04-0.245D-03-0.320D-03 0.506D-03 Coeff-Com: 0.831D-02 0.209D-01 0.180D-01-0.434D-01-0.151D+00 0.190D-01 Coeff-Com: 0.343D+00 0.785D+00 Coeff: 0.254D-03-0.329D-03-0.795D-04-0.245D-03-0.320D-03 0.506D-03 Coeff: 0.831D-02 0.209D-01 0.180D-01-0.434D-01-0.151D+00 0.190D-01 Coeff: 0.343D+00 0.785D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.45D-06 DE=-5.28D-11 OVMax= 9.94D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86028925183 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86028925184 IErMin=15 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 9.16D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.297D-04-0.213D-04-0.149D-03-0.412D-03-0.547D-03 Coeff-Com: 0.105D-02 0.654D-02 0.246D-01-0.106D-02-0.105D+00-0.612D-01 Coeff-Com: 0.679D-01 0.439D+00 0.629D+00 Coeff: 0.238D-04-0.297D-04-0.213D-04-0.149D-03-0.412D-03-0.547D-03 Coeff: 0.105D-02 0.654D-02 0.246D-01-0.106D-02-0.105D+00-0.612D-01 Coeff: 0.679D-01 0.439D+00 0.629D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=5.77D-07 DE= 1.36D-11 OVMax= 3.42D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86028925185 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86028925185 IErMin=16 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 9.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.478D-04 0.328D-05-0.352D-04-0.171D-03-0.369D-03 Coeff-Com: -0.940D-03-0.608D-03 0.103D-01 0.955D-02-0.308D-01-0.426D-01 Coeff-Com: -0.317D-01 0.981D-01 0.356D+00 0.633D+00 Coeff: -0.364D-04 0.478D-04 0.328D-05-0.352D-04-0.171D-03-0.369D-03 Coeff: -0.940D-03-0.608D-03 0.103D-01 0.955D-02-0.308D-01-0.426D-01 Coeff: -0.317D-01 0.981D-01 0.356D+00 0.633D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=1.88D-07 DE=-1.86D-11 OVMax= 1.33D-06 SCF Done: E(UB+HF-LYP) = -1268.86028925 A.U. after 16 cycles Convg = 0.5070D-08 -V/T = 3.0317 S**2 = 0.7569 KE= 6.245299199764D+02 PE=-6.461254239795D+03 EE= 2.722025657197D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7569, after 0.7500 Leave Link 502 at Wed Jul 16 10:44:53 2008, MaxMem= 1009254400 cpu: 965.0 (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= 4362 LenP2D= 18333. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:45:14 2008, MaxMem= 1009254400 cpu: 41.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 10:45:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 10:46:39 2008, MaxMem= 1009254400 cpu: 252.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.31222123D+00-1.38406491D-02 3.44792085D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.002287698 0.000894258 -0.002412348 2 47 0.001206351 -0.001313458 -0.002381356 3 47 0.001970707 0.000025101 0.000650312 4 47 0.001608760 0.000842714 0.000205540 5 47 0.002633907 -0.000621185 0.009413767 6 47 -0.005022092 0.000163403 0.002056848 7 47 0.000462951 0.000351099 -0.004149547 8 7 0.004854118 -0.003238647 -0.004654916 9 6 -0.016835720 0.005879541 -0.003971080 10 6 0.015545845 -0.000738377 0.008053073 11 6 0.000204098 0.003904072 0.003199808 12 6 -0.000352295 -0.004333439 -0.002510427 13 6 -0.002753196 -0.000571480 0.000711875 14 1 -0.001612197 -0.000646627 -0.000438177 15 1 0.005393781 0.000172467 -0.000546396 16 1 -0.005610276 -0.000390472 -0.003055348 17 1 0.000660428 -0.000514208 -0.000526725 18 1 -0.000067471 0.000135238 0.000355096 ------------------------------------------------------------------- Cartesian Forces: Max 0.016835720 RMS 0.004307100 Leave Link 716 at Wed Jul 16 10:46:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006006458 RMS 0.001702158 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 0.00608 0.01194 0.01691 0.01938 Eigenvalues --- 0.02002 0.02087 0.02115 0.02196 0.02302 Eigenvalues --- 0.02545 0.02786 0.03363 0.06364 0.06877 Eigenvalues --- 0.06993 0.07750 0.07981 0.08259 0.08908 Eigenvalues --- 0.09590 0.09741 0.10768 0.11555 0.12127 Eigenvalues --- 0.12971 0.15507 0.15838 0.15985 0.15998 Eigenvalues --- 0.16007 0.18334 0.21557 0.22004 0.22602 Eigenvalues --- 0.23323 0.24962 0.30459 0.35012 0.35167 Eigenvalues --- 0.35344 0.35556 0.36286 0.42453 0.43546 Eigenvalues --- 0.46648 0.49497 0.518861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.00580691D-03. Quartic linear search produced a step of 0.57719. Iteration 1 RMS(Cart)= 0.03303661 RMS(Int)= 0.00275265 Iteration 2 RMS(Cart)= 0.00154262 RMS(Int)= 0.00182462 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00182460 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.17006 0.00415 0.02005 0.03402 0.05380 5.22385 R2 5.25209 0.00275 0.01680 0.02377 0.04094 5.29303 R3 5.39244 -0.00076 -0.00234 -0.01295 -0.01494 5.37750 R4 4.32271 0.00333 0.01981 0.02515 0.04495 4.36766 R5 5.29616 -0.00008 0.00222 0.00519 0.00702 5.30318 R6 5.41989 0.00043 0.00783 0.01132 0.01879 5.43868 R7 5.16866 0.00601 0.03522 0.05901 0.09361 5.26227 R8 5.33328 0.00162 0.01420 0.02246 0.03621 5.36949 R9 5.32388 0.00057 0.00764 0.01118 0.01847 5.34234 R10 5.52149 0.00106 0.00802 0.00910 0.01750 5.53899 R11 5.21387 0.00138 0.00978 0.00888 0.01911 5.23298 R12 5.12493 0.00412 0.02375 0.02864 0.05288 5.17780 R13 5.36473 0.00349 0.02151 0.03649 0.05842 5.42314 R14 2.57894 -0.00343 -0.00782 -0.00165 -0.00901 2.56993 R15 2.57519 -0.00107 0.00055 -0.00256 -0.00268 2.57250 R16 2.67011 -0.00536 -0.02424 0.00215 -0.02099 2.64912 R17 2.05437 -0.00109 0.00593 -0.00836 -0.00243 2.05194 R18 2.66021 -0.00134 0.02818 -0.02460 0.00424 2.66445 R19 2.04818 0.00153 -0.03102 0.03434 0.00332 2.05150 R20 2.67392 -0.00518 0.00376 -0.01812 -0.01482 2.65910 R21 2.05226 0.00031 -0.00146 0.00238 0.00092 2.05319 R22 2.65011 0.00046 -0.00157 0.00365 0.00098 2.65109 R23 2.05190 -0.00022 0.00023 -0.00101 -0.00078 2.05112 R24 2.05044 0.00032 -0.00123 0.00221 0.00098 2.05142 A1 2.12176 -0.00101 -0.00380 -0.00494 -0.00893 2.11283 A2 2.03991 0.00131 0.00377 0.00707 0.01081 2.05072 A3 2.11984 -0.00030 -0.00004 -0.00152 -0.00139 2.11845 A4 2.11277 0.00044 0.00221 0.00471 0.00696 2.11973 A5 2.11988 -0.00010 -0.00091 0.00011 -0.00076 2.11912 A6 2.09182 -0.00013 -0.00087 -0.00011 -0.00110 2.09072 A7 2.98016 0.00077 0.00384 0.01160 0.01544 2.99560 A8 2.13014 -0.00052 -0.00230 -0.00694 -0.00893 2.12121 A9 1.98453 0.00011 0.00076 0.00588 0.00591 1.99045 A10 2.93938 0.00092 0.00373 0.00921 0.01281 2.95219 A11 2.06118 0.00065 0.00317 0.00688 0.00971 2.07089 A12 2.05389 0.00067 0.00316 0.00846 0.01124 2.06513 A13 2.00735 0.00094 0.00520 0.01385 0.01851 2.02586 A14 2.11376 -0.00109 -0.00338 0.00508 0.00032 2.11408 A15 2.06191 0.00032 0.00236 0.00839 0.00986 2.07177 A16 2.03872 0.00086 0.00400 0.01047 0.01401 2.05274 A17 2.10388 0.00088 0.00431 0.00076 0.00476 2.10865 A18 2.10703 -0.00012 0.00198 -0.00253 -0.00081 2.10622 A19 2.07163 -0.00074 -0.00542 0.00177 -0.00349 2.06815 A20 2.12938 0.00159 0.02723 -0.01077 0.01128 2.14066 A21 2.02974 -0.00035 -0.00093 0.01026 0.00110 2.03084 A22 2.11416 -0.00070 -0.00024 0.00599 -0.00249 2.11167 A23 2.07635 -0.00004 -0.01169 0.01130 -0.00429 2.07206 A24 2.06430 0.00267 0.02891 0.00709 0.02859 2.09289 A25 2.13121 -0.00206 0.00215 -0.00776 -0.01300 2.11822 A26 2.07216 0.00020 0.00158 -0.00115 0.00094 2.07311 A27 2.11300 -0.00089 -0.00096 -0.00519 -0.00675 2.10625 A28 2.09776 0.00070 -0.00027 0.00687 0.00600 2.10376 A29 2.07540 0.00003 -0.00126 0.00366 0.00129 2.07670 A30 2.12130 -0.00072 -0.00127 -0.00583 -0.00665 2.11465 A31 2.08648 0.00069 0.00273 0.00218 0.00535 2.09183 A32 2.13845 -0.00086 0.00282 -0.00432 -0.00281 2.13563 A33 2.03178 0.00021 -0.00553 0.00422 -0.00084 2.03094 A34 2.11283 0.00066 0.00266 0.00059 0.00374 2.11657 A35 3.14311 0.00004 0.00053 0.00107 0.00168 3.14479 A36 3.13494 0.00025 -0.00226 -0.00710 -0.00935 3.12559 A37 3.11702 0.00041 -0.00017 0.00032 0.00020 3.11722 A38 3.26419 -0.00095 -0.00157 -0.00336 -0.00499 3.25920 D1 1.35427 0.00087 0.01179 0.01791 0.02976 1.38402 D2 -1.72684 0.00017 -0.00666 0.01699 0.01017 -1.71667 D3 -1.41281 -0.00022 0.00604 -0.01435 -0.00816 -1.42097 D4 1.78927 -0.00092 -0.01242 -0.01527 -0.02775 1.76152 D5 0.20683 0.00020 0.00101 -0.02721 -0.02595 0.18088 D6 -2.99607 0.00012 -0.00030 -0.01601 -0.01623 -3.01230 D7 -0.16808 -0.00024 -0.00011 0.03183 0.03154 -0.13654 D8 3.03762 -0.00021 0.00114 0.01983 0.02103 3.05865 D9 1.60092 0.00029 0.01021 -0.00132 0.00905 1.60997 D10 -1.50195 -0.00010 -0.00834 -0.00118 -0.00954 -1.51149 D11 -1.60191 0.00018 0.00876 0.00973 0.01852 -1.58339 D12 1.57841 -0.00021 -0.00978 0.00987 -0.00006 1.57834 D13 -0.40413 0.00016 0.00352 0.03907 0.04321 -0.36092 D14 0.60942 -0.00160 -0.01451 -0.06676 -0.08154 0.52788 D15 -0.58753 0.00178 0.01671 0.07541 0.09208 -0.49545 D16 0.33916 -0.00034 -0.00667 -0.05144 -0.05868 0.28048 D17 3.09714 0.00212 0.06343 0.00839 0.07338 -3.11267 D18 0.10484 -0.00183 -0.05012 -0.03321 -0.08240 0.02244 D19 -0.08240 0.00251 0.08189 0.00815 0.09162 0.00921 D20 -3.07470 -0.00143 -0.03166 -0.03344 -0.06416 -3.13886 D21 -3.12892 -0.00066 -0.00398 -0.02920 -0.03185 3.12242 D22 -0.00425 -0.00029 -0.00944 0.00364 -0.00504 -0.00930 D23 0.05069 -0.00108 -0.02257 -0.02904 -0.05019 0.00051 D24 -3.10783 -0.00071 -0.02803 0.00380 -0.02338 -3.13121 D25 0.08170 -0.00288 -0.10173 0.00677 -0.09549 -0.01379 D26 3.06564 0.00084 -0.01301 0.07945 0.06844 3.13407 D27 3.06688 0.00129 0.01748 0.05061 0.06770 3.13458 D28 -0.23238 0.00502 0.10620 0.12329 0.23163 -0.00075 D29 -0.04714 0.00175 0.05808 -0.00089 0.05566 0.00851 D30 3.07007 0.00250 0.06980 0.02458 0.09254 -3.12058 D31 -3.02476 -0.00258 -0.03892 -0.07797 -0.11468 -3.13944 D32 0.09245 -0.00183 -0.02720 -0.05250 -0.07780 0.01465 D33 0.01720 -0.00031 0.00291 -0.01939 -0.01671 0.00049 D34 -3.12520 -0.00040 -0.01400 0.00243 -0.01132 -3.13653 D35 -3.10023 -0.00103 -0.00869 -0.04446 -0.05336 3.12960 D36 0.04055 -0.00112 -0.02560 -0.02264 -0.04797 -0.00741 D37 -0.01884 -0.00008 -0.02211 0.03528 0.01360 -0.00525 D38 3.14045 -0.00046 -0.01636 0.00092 -0.01446 3.12600 D39 3.12355 0.00001 -0.00560 0.01391 0.00828 3.13183 D40 -0.00034 -0.00037 0.00015 -0.02046 -0.01977 -0.02011 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.150297 0.001800 NO RMS Displacement 0.033377 0.001200 NO Predicted change in Energy=-2.955892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:47:01 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 -0.020735 0.003788 0.009887 2 47 0 0.015880 -0.016795 2.773912 3 47 0 2.435708 -0.069788 1.353682 4 47 0 2.427288 -0.582348 4.239614 5 47 0 0.043854 -0.082079 5.557680 6 47 0 -2.365562 -0.365434 4.284146 7 47 0 -2.478401 0.030797 1.444068 8 7 0 0.028413 0.147192 -2.296402 9 6 0 0.002181 -0.974495 -3.064898 10 6 0 0.064482 -0.933835 -4.464776 11 6 0 0.141117 0.320865 -5.103413 12 6 0 0.162653 1.483882 -4.311603 13 6 0 0.107876 1.356954 -2.915536 14 1 0 0.171168 0.390319 -6.187273 15 1 0 -0.064207 -1.920183 -2.535450 16 1 0 0.047250 -1.857750 -5.034533 17 1 0 0.216338 2.469597 -4.762811 18 1 0 0.136622 2.228455 -2.268925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.764344 0.000000 3 Ag 2.800948 2.806320 0.000000 4 Ag 4.922089 2.878024 2.931107 0.000000 5 Ag 5.548834 2.784674 4.836809 2.769174 0.000000 6 Ag 4.889155 2.841412 5.632692 4.797963 2.739976 7 Ag 2.845651 2.827046 4.915970 5.679508 4.826626 8 N 2.311265 5.072980 4.377815 7.000452 7.857443 9 C 3.226742 5.916847 5.124880 7.706543 8.668737 10 C 4.572637 7.296707 6.342220 9.026228 10.058606 11 C 5.125677 7.885553 6.863806 9.660979 10.669148 12 C 4.571606 7.244176 6.298898 9.084117 9.993452 13 C 3.225786 5.853671 5.067604 7.767672 8.594784 14 H 6.212167 8.971771 7.887068 10.712428 11.755139 15 H 3.190971 5.640800 4.979849 7.341583 8.299944 16 H 5.377371 8.022588 7.050591 9.659246 10.740019 17 H 5.377273 7.938798 6.984666 9.759422 10.632655 18 H 3.188555 5.521406 4.867340 7.450425 8.161061 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.869804 0.000000 8 N 7.021219 4.504307 0.000000 9 C 7.745038 5.243536 1.359947 0.000000 10 C 9.097903 6.504706 2.423173 1.401854 0.000000 11 C 9.740673 7.058011 2.814636 2.419257 1.409965 12 C 9.148701 6.497258 2.421940 2.761094 2.424552 13 C 7.805122 5.239625 1.361310 2.338618 2.765817 14 H 10.800776 8.086212 3.901072 3.411817 2.175261 15 H 7.363448 5.046902 2.083210 1.085840 2.170655 16 H 9.740967 7.205400 3.393746 2.159082 1.085606 17 H 9.826039 7.192685 3.392942 3.845847 3.419829 18 H 7.478765 5.045231 2.084255 3.303110 3.850590 11 12 13 14 15 11 C 0.000000 12 C 1.407138 0.000000 13 C 2.421031 1.402895 0.000000 14 H 1.086499 2.171196 3.412133 0.000000 15 H 3.414511 3.846277 3.303590 4.327774 0.000000 16 H 2.181724 3.420885 3.850734 2.529423 2.502346 17 H 2.176860 1.085405 2.159204 2.520819 4.930519 18 H 3.416613 2.174304 1.085563 4.328209 4.162039 16 17 18 16 H 0.000000 17 H 4.339166 0.000000 18 H 4.934942 2.506785 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 -2.063127 0.060306 0.015836 2 47 0 0.696267 -0.002103 -0.137298 3 47 0 -0.744910 -2.409330 -0.076440 4 47 0 2.167178 -2.444539 0.255067 5 47 0 3.478235 -0.057574 -0.246785 6 47 0 2.251759 2.352310 0.195578 7 47 0 -0.605992 2.504338 -0.018713 8 7 0 -4.374275 0.037015 0.015041 9 6 0 -5.071351 0.032141 1.182738 10 6 0 -6.471664 -0.016020 1.227442 11 6 0 -7.187738 -0.044216 0.013175 12 6 0 -6.469906 -0.033457 -1.197047 13 6 0 -5.068129 0.004291 -1.155712 14 1 0 -8.274087 -0.062040 0.010515 15 1 0 -4.483536 0.061577 2.095239 16 1 0 -6.982767 -0.024981 2.185164 17 1 0 -6.981979 -0.049550 -2.153932 18 1 0 -4.477200 -0.000731 -2.066329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1922451 0.0878103 0.0618500 Leave Link 202 at Wed Jul 16 10:47:12 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 1834.9449598700 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 10:47:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4359 LenP2D= 18295. 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 10:47:40 2008, MaxMem= 1009254400 cpu: 25.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:47:51 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= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10057.5485340173 Leave Link 401 at Wed Jul 16 10:48:11 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= -1268.86112109870 DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86112109870 IErMin= 1 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.038 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.54D-04 MaxDP=1.38D-02 OVMax= 1.11D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86168815375 Delta-E= -0.000567055054 Rises=F Damp=T DIIS: error= 2.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86168815375 IErMin= 2 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.302D+01 0.402D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D+01 0.395D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=1.10D-02 DE=-5.67D-04 OVMax= 5.09D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86346348563 Delta-E= -0.001775331879 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86346348563 IErMin= 3 ErrMin= 7.45D-04 ErrMax= 7.45D-04 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.35D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03 Coeff-Com: -0.180D+01 0.234D+01 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+01 0.232D+01 0.461D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.53D-05 MaxDP=2.40D-03 DE=-1.78D-03 OVMax= 3.59D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86353443733 Delta-E= -0.000070951698 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86353443733 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.870D+00 0.113D+01 0.261D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.869D+00 0.113D+01 0.261D+00 0.479D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.32D-04 DE=-7.10D-05 OVMax= 8.01D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86353768443 Delta-E= -0.000003247096 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86353768443 IErMin= 5 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-01 0.112D+00 0.417D-01 0.203D+00 0.730D+00 Coeff: -0.871D-01 0.112D+00 0.417D-01 0.203D+00 0.730D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=1.57D-04 DE=-3.25D-06 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86353791721 Delta-E= -0.000000232788 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86353791721 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-01-0.624D-01-0.503D-02 0.660D-01 0.434D+00 0.520D+00 Coeff: 0.475D-01-0.624D-01-0.503D-02 0.660D-01 0.434D+00 0.520D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=9.76D-05 DE=-2.33D-07 OVMax= 6.26D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86353800960 Delta-E= -0.000000092390 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86353800960 IErMin= 7 ErrMin= 8.95D-06 ErrMax= 8.95D-06 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-01-0.452D-01-0.676D-02 0.159D-01 0.172D+00 0.305D+00 Coeff-Com: 0.524D+00 Coeff: 0.346D-01-0.452D-01-0.676D-02 0.159D-01 0.172D+00 0.305D+00 Coeff: 0.524D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=6.85D-05 DE=-9.24D-08 OVMax= 4.53D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86353804422 Delta-E= -0.000000034620 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86353804422 IErMin= 8 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 8.85D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.277D-02-0.303D-02-0.282D-01-0.124D+00-0.710D-01 Coeff-Com: 0.354D+00 0.872D+00 Coeff: 0.227D-02-0.277D-02-0.303D-02-0.282D-01-0.124D+00-0.710D-01 Coeff: 0.354D+00 0.872D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.12D-04 DE=-3.46D-08 OVMax= 7.78D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86353808333 Delta-E= -0.000000039110 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86353808333 IErMin= 9 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 8.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.184D-01 0.181D-02-0.180D-01-0.122D+00-0.159D+00 Coeff-Com: -0.855D-01 0.372D+00 0.101D+01 Coeff: -0.140D-01 0.184D-01 0.181D-02-0.180D-01-0.122D+00-0.159D+00 Coeff: -0.855D-01 0.372D+00 0.101D+01 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=9.70D-05 DE=-3.91D-08 OVMax= 6.96D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86353810131 Delta-E= -0.000000017977 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86353810131 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-02 0.105D-01 0.197D-02 0.877D-03-0.217D-01-0.676D-01 Coeff-Com: -0.188D+00-0.109D+00 0.595D+00 0.786D+00 Coeff: -0.802D-02 0.105D-01 0.197D-02 0.877D-03-0.217D-01-0.676D-01 Coeff: -0.188D+00-0.109D+00 0.595D+00 0.786D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=5.39D-05 DE=-1.80D-08 OVMax= 3.77D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86353810509 Delta-E= -0.000000003781 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86353810509 IErMin=11 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03 0.101D-02 0.416D-03 0.331D-02 0.104D-01-0.156D-02 Coeff-Com: -0.616D-01-0.926D-01 0.584D-01 0.311D+00 0.772D+00 Coeff: -0.786D-03 0.101D-02 0.416D-03 0.331D-02 0.104D-01-0.156D-02 Coeff: -0.616D-01-0.926D-01 0.584D-01 0.311D+00 0.772D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=1.33D-05 DE=-3.78D-09 OVMax= 9.32D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86353810535 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86353810535 IErMin=12 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-03-0.122D-02-0.835D-04 0.186D-02 0.966D-02 0.102D-01 Coeff-Com: -0.471D-02-0.285D-01-0.648D-01 0.336D-01 0.420D+00 0.623D+00 Coeff: 0.924D-03-0.122D-02-0.835D-04 0.186D-02 0.966D-02 0.102D-01 Coeff: -0.471D-02-0.285D-01-0.648D-01 0.336D-01 0.420D+00 0.623D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=3.03D-06 DE=-2.57D-10 OVMax= 2.03D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86353810537 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86353810537 IErMin=13 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-03-0.112D-02-0.170D-03 0.426D-03 0.399D-02 0.760D-02 Coeff-Com: 0.131D-01 0.469D-02-0.627D-01-0.591D-01 0.912D-01 0.410D+00 Coeff-Com: 0.592D+00 Coeff: 0.860D-03-0.112D-02-0.170D-03 0.426D-03 0.399D-02 0.760D-02 Coeff: 0.131D-01 0.469D-02-0.627D-01-0.591D-01 0.912D-01 0.410D+00 Coeff: 0.592D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=2.18D-06 DE=-2.14D-11 OVMax= 9.46D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86353810538 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86353810538 IErMin=14 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.215D-03-0.578D-04-0.286D-03-0.598D-03 0.757D-03 Coeff-Com: 0.722D-02 0.888D-02-0.105D-01-0.322D-01-0.632D-01 0.378D-01 Coeff-Com: 0.272D+00 0.781D+00 Coeff: 0.166D-03-0.215D-03-0.578D-04-0.286D-03-0.598D-03 0.757D-03 Coeff: 0.722D-02 0.888D-02-0.105D-01-0.322D-01-0.632D-01 0.378D-01 Coeff: 0.272D+00 0.781D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=4.72D-07 DE=-1.09D-11 OVMax= 2.39D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86353810540 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86353810540 IErMin=15 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.143D-03 0.115D-04-0.245D-03-0.126D-02-0.145D-02 Coeff-Com: 0.825D-03 0.390D-02 0.850D-02-0.558D-02-0.554D-01-0.634D-01 Coeff-Com: 0.266D-01 0.429D+00 0.659D+00 Coeff: -0.108D-03 0.143D-03 0.115D-04-0.245D-03-0.126D-02-0.145D-02 Coeff: 0.825D-03 0.390D-02 0.850D-02-0.558D-02-0.554D-01-0.634D-01 Coeff: 0.266D-01 0.429D+00 0.659D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=3.67D-07 DE=-2.32D-11 OVMax= 1.83D-06 SCF Done: E(UB+HF-LYP) = -1268.86353811 A.U. after 15 cycles Convg = 0.8144D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245728155279D+02 PE=-6.439575506809D+03 EE= 2.711194193306D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 10:52:10 2008, MaxMem= 1009254400 cpu: 908.9 (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= 4359 LenP2D= 18295. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:52:32 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 10:52:43 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 10:53:56 2008, MaxMem= 1009254400 cpu: 249.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.33206282D+00-4.07516865D-03 2.83781189D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001228265 0.000767344 -0.001684273 2 47 0.000465225 -0.001422752 -0.000604692 3 47 0.000727349 0.000009596 0.000436194 4 47 0.000369882 0.001036369 -0.000062960 5 47 0.001397257 -0.000912123 0.004441392 6 47 -0.002285594 0.000662056 0.001217478 7 47 0.000917699 0.000188741 -0.002370563 8 7 -0.000631408 0.000954996 -0.001826302 9 6 0.000750989 -0.002799215 0.001990814 10 6 -0.000410202 0.002368106 -0.002462228 11 6 -0.000901324 -0.001778620 0.000021980 12 6 -0.000345043 0.000480565 -0.001015245 13 6 0.000874868 0.000182208 0.001884039 14 1 0.000705019 -0.000199681 0.000035439 15 1 -0.000019427 0.000129922 -0.000063815 16 1 -0.000137705 0.000095367 0.000099433 17 1 0.000257260 0.000184762 0.000178844 18 1 -0.000506580 0.000052359 -0.000215534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441392 RMS 0.001256211 Leave Link 716 at Wed Jul 16 10:54:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002906661 RMS 0.000696000 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= 4.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00507 0.01190 0.01709 0.01910 Eigenvalues --- 0.02002 0.02097 0.02126 0.02199 0.02240 Eigenvalues --- 0.02431 0.02671 0.03316 0.05901 0.06557 Eigenvalues --- 0.06962 0.07742 0.07970 0.08224 0.08746 Eigenvalues --- 0.09490 0.09756 0.10573 0.11519 0.12102 Eigenvalues --- 0.12976 0.15830 0.15998 0.16000 0.16003 Eigenvalues --- 0.16013 0.18315 0.21701 0.22013 0.22590 Eigenvalues --- 0.23414 0.24972 0.30459 0.35012 0.35167 Eigenvalues --- 0.35345 0.35988 0.36405 0.42663 0.43502 Eigenvalues --- 0.46835 0.49659 0.518581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.30160413D-04. Quartic linear search produced a step of 0.18201. Iteration 1 RMS(Cart)= 0.02342862 RMS(Int)= 0.00061489 Iteration 2 RMS(Cart)= 0.00031635 RMS(Int)= 0.00044495 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00044495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22385 0.00238 0.00979 0.02600 0.03529 5.25915 R2 5.29303 0.00129 0.00745 0.01523 0.02325 5.31627 R3 5.37750 -0.00074 -0.00272 -0.01420 -0.01634 5.36116 R4 4.36766 0.00134 0.00818 0.01577 0.02395 4.39161 R5 5.30318 -0.00016 0.00128 0.00381 0.00451 5.30769 R6 5.43868 -0.00015 0.00342 0.00561 0.00844 5.44712 R7 5.26227 0.00291 0.01704 0.04470 0.06079 5.32306 R8 5.36949 0.00061 0.00659 0.01480 0.02071 5.39020 R9 5.34234 -0.00004 0.00336 0.00615 0.00892 5.35126 R10 5.53899 0.00045 0.00318 0.00312 0.00693 5.54592 R11 5.23298 0.00043 0.00348 0.00203 0.00620 5.23918 R12 5.17780 0.00189 0.00962 0.01775 0.02810 5.20590 R13 5.42314 0.00197 0.01063 0.02652 0.03783 5.46097 R14 2.56993 0.00128 -0.00164 0.00285 0.00126 2.57118 R15 2.57250 0.00000 -0.00049 0.00029 -0.00031 2.57220 R16 2.64912 0.00198 -0.00382 0.00458 0.00091 2.65003 R17 2.05194 -0.00014 -0.00044 0.00040 -0.00004 2.05190 R18 2.66445 -0.00135 0.00077 0.00007 0.00094 2.66539 R19 2.05150 -0.00013 0.00060 -0.00435 -0.00375 2.04775 R20 2.65910 0.00073 -0.00270 0.00302 0.00028 2.65938 R21 2.05319 -0.00003 0.00017 -0.00032 -0.00015 2.05303 R22 2.65109 0.00115 0.00018 0.00268 0.00271 2.65380 R23 2.05112 0.00011 -0.00014 0.00043 0.00028 2.05140 R24 2.05142 -0.00010 0.00018 -0.00054 -0.00036 2.05106 A1 2.11283 -0.00061 -0.00162 -0.00364 -0.00569 2.10714 A2 2.05072 0.00089 0.00197 0.00592 0.00797 2.05869 A3 2.11845 -0.00029 -0.00025 -0.00146 -0.00154 2.11690 A4 2.11973 0.00024 0.00127 0.00429 0.00558 2.12530 A5 2.11912 0.00000 -0.00014 0.00097 0.00075 2.11987 A6 2.09072 -0.00003 -0.00020 0.00036 -0.00009 2.09063 A7 2.99560 0.00072 0.00281 0.01187 0.01461 3.01021 A8 2.12121 -0.00037 -0.00163 -0.00670 -0.00795 2.11326 A9 1.99045 0.00013 0.00108 0.00679 0.00687 1.99732 A10 2.95219 0.00082 0.00233 0.00953 0.01169 2.96387 A11 2.07089 0.00042 0.00177 0.00572 0.00702 2.07790 A12 2.06513 0.00038 0.00205 0.00828 0.00966 2.07478 A13 2.02586 0.00054 0.00337 0.01351 0.01591 2.04177 A14 2.11408 -0.00049 0.00006 0.00776 0.00578 2.11986 A15 2.07177 0.00010 0.00179 0.00777 0.00818 2.07995 A16 2.05274 0.00055 0.00255 0.00981 0.01156 2.06430 A17 2.10865 0.00006 0.00087 0.00016 0.00097 2.10962 A18 2.10622 -0.00053 -0.00015 -0.00260 -0.00280 2.10343 A19 2.06815 0.00046 -0.00063 0.00244 0.00188 2.07002 A20 2.14066 -0.00112 0.00205 -0.00356 -0.00186 2.13880 A21 2.03084 0.00055 0.00020 0.00171 0.00106 2.03190 A22 2.11167 0.00057 -0.00045 0.00193 0.00063 2.11229 A23 2.07206 0.00072 -0.00078 0.00196 0.00080 2.07286 A24 2.09289 -0.00040 0.00520 -0.00095 0.00327 2.09616 A25 2.11822 -0.00032 -0.00237 -0.00093 -0.00426 2.11395 A26 2.07311 0.00012 0.00017 0.00011 0.00043 2.07354 A27 2.10625 -0.00023 -0.00123 -0.00088 -0.00226 2.10400 A28 2.10376 0.00011 0.00109 0.00095 0.00189 2.10565 A29 2.07670 -0.00001 0.00024 -0.00075 -0.00057 2.07612 A30 2.11465 0.00025 -0.00121 0.00227 0.00108 2.11573 A31 2.09183 -0.00023 0.00097 -0.00149 -0.00050 2.09133 A32 2.13563 -0.00017 -0.00051 -0.00006 -0.00071 2.13492 A33 2.03094 0.00026 -0.00015 0.00103 0.00090 2.03184 A34 2.11657 -0.00009 0.00068 -0.00085 -0.00015 2.11642 A35 3.14479 0.00000 0.00031 0.00080 0.00115 3.14594 A36 3.12559 0.00023 -0.00170 -0.00670 -0.00828 3.11731 A37 3.11722 0.00038 0.00004 0.00048 0.00058 3.11780 A38 3.25920 -0.00085 -0.00091 -0.00336 -0.00431 3.25490 D1 1.38402 0.00060 0.00542 0.02179 0.02712 1.41114 D2 -1.71667 0.00036 0.00185 0.02032 0.02206 -1.69461 D3 -1.42097 -0.00039 -0.00149 -0.01873 -0.02013 -1.44110 D4 1.76152 -0.00063 -0.00505 -0.02020 -0.02519 1.73633 D5 0.18088 0.00022 -0.00472 -0.04173 -0.04621 0.13467 D6 -3.01230 0.00011 -0.00295 -0.02377 -0.02665 -3.03895 D7 -0.13654 -0.00025 0.00574 0.04600 0.05156 -0.08497 D8 3.05865 -0.00017 0.00383 0.02713 0.03107 3.08972 D9 1.60997 0.00006 0.00165 -0.00533 -0.00359 1.60637 D10 -1.51149 0.00012 -0.00174 -0.00554 -0.00721 -1.51870 D11 -1.58339 -0.00007 0.00337 0.01262 0.01595 -1.56743 D12 1.57834 0.00000 -0.00001 0.01241 0.01233 1.59068 D13 -0.36092 0.00025 0.00786 0.05464 0.06310 -0.29782 D14 0.52788 -0.00120 -0.01484 -0.08098 -0.09627 0.43161 D15 -0.49545 0.00131 0.01676 0.08904 0.10585 -0.38960 D16 0.28048 -0.00033 -0.01068 -0.06619 -0.07738 0.20309 D17 -3.11267 -0.00021 0.01335 -0.01302 0.00040 -3.11227 D18 0.02244 0.00003 -0.01500 0.00125 -0.01368 0.00876 D19 0.00921 -0.00028 0.01667 -0.01287 0.00390 0.01312 D20 -3.13886 -0.00004 -0.01168 0.00140 -0.01018 3.13415 D21 3.12242 0.00001 -0.00580 0.00529 -0.00046 3.12196 D22 -0.00930 -0.00018 -0.00092 -0.00821 -0.00910 -0.01840 D23 0.00051 0.00008 -0.00913 0.00511 -0.00399 -0.00349 D24 -3.13121 -0.00011 -0.00426 -0.00839 -0.01264 3.13934 D25 -0.01379 0.00032 -0.01738 0.01460 -0.00282 -0.01661 D26 3.13407 0.00012 0.01246 -0.00008 0.01272 -3.13639 D27 3.13458 0.00007 0.01232 -0.00031 0.01189 -3.13671 D28 -0.00075 -0.00013 0.04216 -0.01499 0.02744 0.02669 D29 0.00851 -0.00017 0.01013 -0.00832 0.00173 0.01024 D30 -3.12058 -0.00048 0.01684 -0.02446 -0.00776 -3.12834 D31 -3.13944 0.00004 -0.02087 0.00657 -0.01395 3.12979 D32 0.01465 -0.00028 -0.01416 -0.00956 -0.02344 -0.00879 D33 0.00049 0.00000 -0.00304 0.00119 -0.00181 -0.00131 D34 -3.13653 -0.00012 -0.00206 -0.00607 -0.00813 3.13853 D35 3.12960 0.00031 -0.00971 0.01729 0.00766 3.13726 D36 -0.00741 0.00019 -0.00873 0.01002 0.00134 -0.00608 D37 -0.00525 0.00005 0.00247 0.00054 0.00300 -0.00224 D38 3.12600 0.00026 -0.00263 0.01470 0.01206 3.13806 D39 3.13183 0.00016 0.00151 0.00771 0.00924 3.14108 D40 -0.02011 0.00037 -0.00360 0.02187 0.01830 -0.00181 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.093951 0.001800 NO RMS Displacement 0.023460 0.001200 NO Predicted change in Energy=-4.695436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 10:54:18 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 -0.015881 0.000498 0.009552 2 47 0 0.018688 -0.025470 2.792237 3 47 0 2.442360 -0.092072 1.374419 4 47 0 2.436924 -0.536739 4.275308 5 47 0 0.041413 -0.120133 5.607397 6 47 0 -2.379631 -0.319050 4.308113 7 47 0 -2.467615 -0.002798 1.436996 8 7 0 0.030404 0.144930 -2.309433 9 6 0 -0.000768 -0.976327 -3.079548 10 6 0 0.060175 -0.931679 -4.479845 11 6 0 0.137073 0.324728 -5.116192 12 6 0 0.162421 1.486457 -4.322347 13 6 0 0.108770 1.356357 -2.925086 14 1 0 0.173182 0.393606 -6.199822 15 1 0 -0.056229 -1.923585 -2.551698 16 1 0 0.027450 -1.849611 -5.054797 17 1 0 0.223959 2.473163 -4.770741 18 1 0 0.129230 2.226867 -2.277144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.783021 0.000000 3 Ag 2.813251 2.808706 0.000000 4 Ag 4.949903 2.882491 2.934777 0.000000 5 Ag 5.599437 2.816842 4.866564 2.772453 0.000000 6 Ag 4.916000 2.852369 5.648866 4.821584 2.754843 7 Ag 2.837006 2.831766 4.911186 5.691714 4.868391 8 N 2.323940 5.104529 4.409588 7.043779 7.921274 9 C 3.239900 5.948308 5.156413 7.760765 8.729138 10 C 4.585785 7.328446 6.375903 9.080617 10.119852 11 C 5.138266 7.917064 6.900442 9.707302 10.733239 12 C 4.583145 7.274881 6.335852 9.120655 10.059602 13 C 3.235119 5.882631 5.101895 7.800627 8.659551 14 H 6.224677 9.003145 7.921753 10.757249 11.819125 15 H 3.203705 5.671516 5.001178 7.399132 8.356602 16 H 5.391884 8.056271 7.089114 9.725227 10.801558 17 H 5.387281 7.967681 7.018883 9.787120 10.698796 18 H 3.194801 5.548321 4.905299 7.476469 8.226914 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.889822 0.000000 8 N 7.058007 4.505291 0.000000 9 C 7.789001 5.237581 1.360612 0.000000 10 C 9.140907 6.500888 2.422945 1.402334 0.000000 11 C 9.775775 7.059458 2.814534 2.420674 1.410465 12 C 9.176422 6.504229 2.422591 2.763419 2.425416 13 C 7.830601 5.245266 1.361149 2.340357 2.766721 14 H 10.837040 8.090237 3.900942 3.412197 2.174275 15 H 7.418203 5.041218 2.084455 1.085817 2.171446 16 H 9.787785 7.195793 3.393409 2.159868 1.083623 17 H 9.848895 7.204925 3.393548 3.848326 3.421168 18 H 7.492776 5.050727 2.084531 3.304724 3.851373 11 12 13 14 15 11 C 0.000000 12 C 1.407283 0.000000 13 C 2.421983 1.404330 0.000000 14 H 1.086417 2.172407 3.413932 0.000000 15 H 3.415978 3.848557 3.305248 4.327911 0.000000 16 H 2.177966 3.418194 3.849741 2.522765 2.505589 17 H 2.177764 1.085556 2.160316 2.523768 4.932955 18 H 3.417366 2.175354 1.085374 4.330148 4.163656 16 17 18 16 H 0.000000 17 H 4.336551 0.000000 18 H 4.933902 2.507521 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 -2.079932 0.053719 0.013581 2 47 0 0.698884 -0.001908 -0.128869 3 47 0 -0.734601 -2.416091 -0.053536 4 47 0 2.187628 -2.445989 0.215902 5 47 0 3.514335 -0.048131 -0.204361 6 47 0 2.251571 2.374699 0.148457 7 47 0 -0.632399 2.493642 0.008291 8 7 0 -4.403731 0.028952 0.007420 9 6 0 -5.105040 0.029838 1.173366 10 6 0 -6.506000 -0.019456 1.211075 11 6 0 -7.217081 -0.051486 -0.006606 12 6 0 -6.494454 -0.045430 -1.214174 13 6 0 -5.091478 -0.006136 -1.166675 14 1 0 -8.303176 -0.077489 -0.011325 15 1 0 -4.520957 0.051124 2.088458 16 1 0 -7.024659 -0.011932 2.162482 17 1 0 -7.001643 -0.072106 -2.173590 18 1 0 -4.497012 -0.003450 -2.074771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1919987 0.0868089 0.0612328 Leave Link 202 at Wed Jul 16 10:54:29 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 1828.3309286954 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 10:54:40 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= 4356 LenP2D= 18247. 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 10:54:57 2008, MaxMem= 1009254400 cpu: 23.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 10:55:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10065.7018012167 Leave Link 401 at Wed Jul 16 10:55:27 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= -1268.86384259872 DIIS: error= 5.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86384259872 IErMin= 1 ErrMin= 5.93D-04 ErrMax= 5.93D-04 EMaxC= 1.00D-01 BMatC= 4.99D-04 BMatP= 4.99D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=6.89D-03 OVMax= 6.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86418572233 Delta-E= -0.000343123610 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86418572233 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 4.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.248D-01 0.975D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.248D-01 0.975D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=9.43D-04 DE=-3.43D-04 OVMax= 2.57D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86418720655 Delta-E= -0.000001484219 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86418720655 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 2.95D-05 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: -0.339D-01 0.553D+00 0.481D+00 Coeff-En: 0.000D+00 0.454D+00 0.546D+00 Coeff: -0.158D-01 0.500D+00 0.516D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=6.94D-04 DE=-1.48D-06 OVMax= 1.38D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86419601991 Delta-E= -0.000008813365 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86419601991 IErMin= 4 ErrMin= 5.92D-05 ErrMax= 5.92D-05 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.243D+00 0.305D+00 0.470D+00 Coeff: -0.181D-01 0.243D+00 0.305D+00 0.470D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=2.49D-04 DE=-8.81D-06 OVMax= 7.65D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86419686935 Delta-E= -0.000000849443 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86419686935 IErMin= 5 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.203D-01 0.746D-01 0.278D+00 0.630D+00 Coeff: -0.324D-02 0.203D-01 0.746D-01 0.278D+00 0.630D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.53D-04 DE=-8.49D-07 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86419702292 Delta-E= -0.000000153567 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86419702292 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.340D-01-0.108D-01 0.921D-01 0.412D+00 0.539D+00 Coeff: 0.148D-02-0.340D-01-0.108D-01 0.921D-01 0.412D+00 0.539D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=1.06D-04 DE=-1.54D-07 OVMax= 7.35D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86419710148 Delta-E= -0.000000078559 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86419710148 IErMin= 7 ErrMin= 8.01D-06 ErrMax= 8.01D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.241D-01-0.205D-01-0.278D-02 0.966D-01 0.264D+00 Coeff-Com: 0.685D+00 Coeff: 0.154D-02-0.241D-01-0.205D-01-0.278D-02 0.966D-01 0.264D+00 Coeff: 0.685D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=9.37D-05 DE=-7.86D-08 OVMax= 6.54D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86419714494 Delta-E= -0.000000043457 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86419714494 IErMin= 8 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04 0.890D-02-0.818D-02-0.854D-01-0.266D+00-0.259D+00 Coeff-Com: 0.482D+00 0.113D+01 Coeff: 0.747D-04 0.890D-02-0.818D-02-0.854D-01-0.266D+00-0.259D+00 Coeff: 0.482D+00 0.113D+01 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=1.67D-04 DE=-4.35D-08 OVMax= 1.19D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.86419718872 Delta-E= -0.000000043782 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86419718872 IErMin= 9 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.106D-01 0.159D-02-0.403D-01-0.159D+00-0.210D+00 Coeff-Com: 0.695D-01 0.587D+00 0.741D+00 Coeff: -0.351D-03 0.106D-01 0.159D-02-0.403D-01-0.159D+00-0.210D+00 Coeff: 0.695D-01 0.587D+00 0.741D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=5.74D-05 DE=-4.38D-08 OVMax= 4.42D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86419719423 Delta-E= -0.000000005511 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86419719423 IErMin=10 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.263D-02 0.253D-02 0.234D-02-0.868D-02-0.384D-01 Coeff-Com: -0.837D-01 0.834D-02 0.409D+00 0.706D+00 Coeff: -0.162D-03 0.263D-02 0.253D-02 0.234D-02-0.868D-02-0.384D-01 Coeff: -0.837D-01 0.834D-02 0.409D+00 0.706D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.91D-05 DE=-5.51D-09 OVMax= 1.27D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86419719479 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86419719479 IErMin=11 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.116D-03 0.917D-03 0.479D-02 0.116D-01 0.323D-02 Coeff-Com: -0.501D-01-0.563D-01 0.103D+00 0.335D+00 0.648D+00 Coeff: -0.373D-04 0.116D-03 0.917D-03 0.479D-02 0.116D-01 0.323D-02 Coeff: -0.501D-01-0.563D-01 0.103D+00 0.335D+00 0.648D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=7.02D-06 DE=-5.57D-10 OVMax= 3.86D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86419719486 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86419719486 IErMin=12 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.741D-03-0.615D-04 0.312D-02 0.122D-01 0.141D-01 Coeff-Com: -0.138D-01-0.458D-01-0.372D-01 0.412D-01 0.463D+00 0.564D+00 Coeff: 0.212D-04-0.741D-03-0.615D-04 0.312D-02 0.122D-01 0.141D-01 Coeff: -0.138D-01-0.458D-01-0.372D-01 0.412D-01 0.463D+00 0.564D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=1.88D-06 DE=-7.64D-11 OVMax= 1.21D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86419719489 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86419719489 IErMin=13 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.397D-03-0.267D-03 0.371D-03 0.325D-02 0.618D-02 Coeff-Com: 0.644D-02-0.103D-01-0.423D-01-0.672D-01 0.784D-01 0.243D+00 Coeff-Com: 0.783D+00 Coeff: 0.198D-04-0.397D-03-0.267D-03 0.371D-03 0.325D-02 0.618D-02 Coeff: 0.644D-02-0.103D-01-0.423D-01-0.672D-01 0.784D-01 0.243D+00 Coeff: 0.783D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=9.16D-07 DE=-2.50D-11 OVMax= 4.40D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86419719488 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86419719489 IErMin=14 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 3.20D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.139D-04-0.853D-04-0.390D-03-0.888D-03 0.144D-03 Coeff-Com: 0.408D-02 0.466D-02-0.804D-02-0.242D-01-0.501D-01-0.217D-01 Coeff-Com: 0.276D+00 0.820D+00 Coeff: 0.369D-05-0.139D-04-0.853D-04-0.390D-03-0.888D-03 0.144D-03 Coeff: 0.408D-02 0.466D-02-0.804D-02-0.242D-01-0.501D-01-0.217D-01 Coeff: 0.276D+00 0.820D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=2.57D-07 DE= 5.00D-12 OVMax= 1.35D-06 SCF Done: E(UB+HF-LYP) = -1268.86419719 A.U. after 14 cycles Convg = 0.8333D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245647945932D+02 PE=-6.426381298146D+03 EE= 2.704621377662D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 10:59:13 2008, MaxMem= 1009254400 cpu: 856.0 (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= 4356 LenP2D= 18247. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 10:59:34 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 10:59:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:00:59 2008, MaxMem= 1009254400 cpu: 250.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.34496375D+00-1.15674096D-02 1.72603249D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000549678 0.000570552 -0.001232484 2 47 0.000084478 -0.001440546 0.000276743 3 47 0.000132994 0.000078500 0.000335288 4 47 -0.000233810 0.000965201 -0.000245308 5 47 0.000774444 -0.000805740 0.001836256 6 47 -0.000943469 0.000731003 0.000697614 7 47 0.001005619 0.000180744 -0.001304628 8 7 -0.000834978 0.000574085 -0.000796590 9 6 0.002235659 -0.001972650 0.001586115 10 6 -0.001981474 0.003882935 -0.001856987 11 6 -0.000036305 -0.001887029 0.000623308 12 6 0.000156317 0.000284240 -0.000205827 13 6 0.000059943 -0.000244778 0.000540914 14 1 0.000272767 0.000042938 -0.000021036 15 1 -0.000645150 0.000222545 -0.000013470 16 1 0.000564021 -0.001354221 -0.000272318 17 1 -0.000096302 0.000080525 0.000145435 18 1 0.000034926 0.000091696 -0.000093026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882935 RMS 0.001032465 Leave Link 716 at Wed Jul 16 11:01:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001622077 RMS 0.000467529 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 6.93D-01 Eigenvalues --- 0.00230 0.00328 0.01190 0.01709 0.01892 Eigenvalues --- 0.01975 0.02015 0.02103 0.02147 0.02206 Eigenvalues --- 0.02344 0.02404 0.03160 0.05249 0.06475 Eigenvalues --- 0.06957 0.07731 0.07947 0.08217 0.08693 Eigenvalues --- 0.09427 0.09796 0.10409 0.11517 0.12098 Eigenvalues --- 0.12998 0.15802 0.15994 0.16000 0.16007 Eigenvalues --- 0.16023 0.18209 0.21416 0.22013 0.22501 Eigenvalues --- 0.23325 0.24970 0.30784 0.35011 0.35168 Eigenvalues --- 0.35347 0.35655 0.36345 0.42652 0.43423 Eigenvalues --- 0.46604 0.49801 0.518711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.39063384D-04. Quartic linear search produced a step of 1.11594. Iteration 1 RMS(Cart)= 0.03684034 RMS(Int)= 0.00209286 Iteration 2 RMS(Cart)= 0.00105184 RMS(Int)= 0.00152674 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00152674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25915 0.00138 0.03939 0.00740 0.04482 5.30397 R2 5.31627 0.00052 0.02594 -0.00117 0.02699 5.34326 R3 5.36116 -0.00062 -0.01823 -0.01147 -0.02744 5.33373 R4 4.39161 0.00034 0.02673 -0.00375 0.02298 4.41459 R5 5.30769 -0.00016 0.00503 0.00017 0.00297 5.31066 R6 5.44712 -0.00042 0.00942 -0.00600 0.00116 5.44828 R7 5.32306 0.00124 0.06784 0.01003 0.07414 5.39720 R8 5.39020 0.00014 0.02311 -0.00043 0.02009 5.41028 R9 5.35126 -0.00032 0.00995 -0.00413 0.00351 5.35477 R10 5.54592 0.00011 0.00774 -0.00644 0.00379 5.54971 R11 5.23918 -0.00001 0.00691 -0.00814 0.00148 5.24066 R12 5.20590 0.00080 0.03135 -0.00313 0.03104 5.23694 R13 5.46097 0.00110 0.04221 0.00568 0.05053 5.51150 R14 2.57118 0.00051 0.00140 -0.00051 0.00090 2.57208 R15 2.57220 -0.00026 -0.00034 -0.00095 -0.00130 2.57090 R16 2.65003 0.00143 0.00101 0.00233 0.00335 2.65337 R17 2.05190 -0.00017 -0.00005 -0.00053 -0.00058 2.05132 R18 2.66539 -0.00162 0.00105 -0.00393 -0.00287 2.66252 R19 2.04775 0.00127 -0.00418 0.00795 0.00377 2.05152 R20 2.65938 0.00034 0.00031 0.00013 0.00043 2.65981 R21 2.05303 0.00003 -0.00017 0.00022 0.00005 2.05308 R22 2.65380 0.00014 0.00303 -0.00174 0.00128 2.65508 R23 2.05140 0.00001 0.00032 -0.00022 0.00010 2.05151 R24 2.05106 0.00002 -0.00040 0.00033 -0.00007 2.05099 A1 2.10714 -0.00038 -0.00635 -0.00138 -0.00947 2.09767 A2 2.05869 0.00062 0.00889 0.00302 0.01226 2.07095 A3 2.11690 -0.00025 -0.00172 -0.00120 -0.00234 2.11456 A4 2.12530 0.00011 0.00622 0.00171 0.00793 2.13323 A5 2.11987 0.00004 0.00083 0.00163 0.00201 2.12187 A6 2.09063 0.00001 -0.00010 0.00073 -0.00035 2.09028 A7 3.01021 0.00068 0.01631 0.01050 0.02637 3.03658 A8 2.11326 -0.00025 -0.00887 -0.00427 -0.01182 2.10143 A9 1.99732 0.00013 0.00767 0.00605 0.00983 2.00715 A10 2.96387 0.00075 0.01304 0.00891 0.02130 2.98517 A11 2.07790 0.00029 0.00783 0.00259 0.00873 2.08664 A12 2.07478 0.00022 0.01077 0.00442 0.01246 2.08724 A13 2.04177 0.00031 0.01775 0.00824 0.02198 2.06375 A14 2.11986 -0.00021 0.00645 0.00868 0.00716 2.12702 A15 2.07995 -0.00003 0.00913 0.00364 0.00744 2.08739 A16 2.06430 0.00036 0.01290 0.00549 0.01508 2.07937 A17 2.10962 0.00004 0.00109 0.00016 0.00123 2.11085 A18 2.10343 -0.00024 -0.00312 -0.00018 -0.00331 2.10011 A19 2.07002 0.00019 0.00210 0.00006 0.00216 2.07218 A20 2.13880 -0.00078 -0.00207 -0.00174 -0.00385 2.13496 A21 2.03190 0.00029 0.00119 -0.00028 0.00085 2.03275 A22 2.11229 0.00050 0.00070 0.00250 0.00314 2.11544 A23 2.07286 0.00049 0.00090 0.00135 0.00221 2.07507 A24 2.09616 -0.00070 0.00365 -0.00581 -0.00223 2.09393 A25 2.11395 0.00022 -0.00476 0.00502 0.00019 2.11414 A26 2.07354 0.00009 0.00048 -0.00002 0.00045 2.07399 A27 2.10400 0.00001 -0.00252 0.00164 -0.00090 2.10310 A28 2.10565 -0.00010 0.00211 -0.00164 0.00045 2.10610 A29 2.07612 0.00000 -0.00064 -0.00042 -0.00106 2.07506 A30 2.11573 0.00017 0.00120 0.00105 0.00225 2.11798 A31 2.09133 -0.00017 -0.00056 -0.00063 -0.00119 2.09015 A32 2.13492 0.00002 -0.00079 0.00097 0.00017 2.13509 A33 2.03184 0.00012 0.00101 0.00011 0.00110 2.03295 A34 2.11642 -0.00015 -0.00017 -0.00109 -0.00127 2.11515 A35 3.14594 -0.00003 0.00129 -0.00004 0.00142 3.14736 A36 3.11731 0.00026 -0.00924 -0.00444 -0.01319 3.10412 A37 3.11780 0.00032 0.00064 0.00094 0.00180 3.11960 A38 3.25490 -0.00076 -0.00481 -0.00255 -0.00743 3.24746 D1 1.41114 0.00053 0.03026 0.02186 0.05180 1.46294 D2 -1.69461 0.00037 0.02462 0.01800 0.04231 -1.65230 D3 -1.44110 -0.00038 -0.02246 -0.01477 -0.03705 -1.47815 D4 1.73633 -0.00055 -0.02811 -0.01863 -0.04654 1.68979 D5 0.13467 0.00026 -0.05157 -0.03729 -0.08803 0.04664 D6 -3.03895 0.00011 -0.02974 -0.02227 -0.05168 -3.09063 D7 -0.08497 -0.00028 0.05754 0.03991 0.09689 0.01191 D8 3.08972 -0.00015 0.03467 0.02432 0.05935 -3.13412 D9 1.60637 0.00005 -0.00401 -0.00303 -0.00681 1.59957 D10 -1.51870 0.00013 -0.00805 -0.00552 -0.01334 -1.53205 D11 -1.56743 -0.00010 0.01780 0.01207 0.02977 -1.53766 D12 1.59068 -0.00002 0.01376 0.00958 0.02324 1.61391 D13 -0.29782 0.00020 0.07042 0.04982 0.12190 -0.17593 D14 0.43161 -0.00087 -0.10743 -0.06947 -0.17822 0.25339 D15 -0.38960 0.00093 0.11812 0.07462 0.19246 -0.19714 D16 0.20309 -0.00024 -0.08635 -0.05701 -0.14457 0.05853 D17 -3.11227 -0.00033 0.00045 -0.01305 -0.01261 -3.12488 D18 0.00876 0.00026 -0.01526 0.01326 -0.00201 0.00675 D19 0.01312 -0.00042 0.00436 -0.01060 -0.00623 0.00689 D20 3.13415 0.00017 -0.01136 0.01571 0.00437 3.13852 D21 3.12196 0.00001 -0.00051 0.00217 0.00166 3.12362 D22 -0.01840 0.00003 -0.01016 0.01114 0.00098 -0.01742 D23 -0.00349 0.00009 -0.00446 -0.00027 -0.00473 -0.00822 D24 3.13934 0.00011 -0.01410 0.00870 -0.00541 3.13393 D25 -0.01661 0.00053 -0.00315 0.01739 0.01424 -0.00237 D26 -3.13639 -0.00004 0.01420 -0.01153 0.00271 -3.13368 D27 -3.13671 -0.00008 0.01327 -0.01008 0.00318 -3.13354 D28 0.02669 -0.00065 0.03062 -0.03900 -0.00835 0.01834 D29 0.01024 -0.00032 0.00193 -0.01311 -0.01120 -0.00096 D30 -3.12834 -0.00039 -0.00866 -0.00644 -0.01511 3.13973 D31 3.12979 0.00025 -0.01557 0.01598 0.00044 3.13023 D32 -0.00879 0.00017 -0.02616 0.02264 -0.00348 -0.01227 D33 -0.00131 0.00002 -0.00202 0.00305 0.00104 -0.00028 D34 3.13853 0.00008 -0.00907 0.01011 0.00103 3.13956 D35 3.13726 0.00010 0.00855 -0.00362 0.00495 -3.14097 D36 -0.00608 0.00015 0.00149 0.00344 0.00494 -0.00113 D37 -0.00224 0.00009 0.00335 0.00387 0.00722 0.00498 D38 3.13806 0.00007 0.01346 -0.00552 0.00793 -3.13719 D39 3.14108 0.00004 0.01031 -0.00309 0.00723 -3.13488 D40 -0.00181 0.00002 0.02042 -0.01248 0.00794 0.00613 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.170054 0.001800 NO RMS Displacement 0.036834 0.001200 NO Predicted change in Energy=-3.911043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:01:21 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 -0.004301 -0.006256 0.006456 2 47 0 0.022114 -0.042678 2.812836 3 47 0 2.451313 -0.131465 1.402599 4 47 0 2.444972 -0.446750 4.322399 5 47 0 0.032514 -0.186705 5.665257 6 47 0 -2.396675 -0.235609 4.332375 7 47 0 -2.445942 -0.069926 1.420941 8 7 0 0.038550 0.140810 -2.324618 9 6 0 0.000392 -0.979023 -3.097326 10 6 0 0.044458 -0.925378 -4.499713 11 6 0 0.128324 0.331636 -5.130594 12 6 0 0.163848 1.490534 -4.332609 13 6 0 0.114147 1.354253 -2.935110 14 1 0 0.165689 0.403420 -6.214019 15 1 0 -0.056835 -1.927395 -2.572298 16 1 0 0.004181 -1.842577 -5.079099 17 1 0 0.230100 2.479470 -4.775514 18 1 0 0.135075 2.222782 -2.284594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.806741 0.000000 3 Ag 2.827532 2.810279 0.000000 4 Ag 4.982001 2.883105 2.936781 0.000000 5 Ag 5.661797 2.856073 4.901418 2.773236 0.000000 6 Ag 4.948699 2.862998 5.665459 4.846258 2.771268 7 Ag 2.822486 2.833622 4.897676 5.699254 4.916361 8 N 2.336102 5.140756 4.448337 7.093584 7.996587 9 C 3.252654 5.983914 5.193716 7.830173 8.798389 10 C 4.599210 7.365666 6.423436 9.155393 10.191781 11 C 5.149858 7.952954 6.949341 9.763801 10.808712 12 C 4.593054 7.309461 6.384041 9.157825 10.138427 13 C 3.243120 5.915976 5.146399 7.832484 8.737707 14 H 6.236269 9.039012 7.970135 10.813604 11.894670 15 H 3.216132 5.705967 5.031498 7.482526 8.419934 16 H 5.406941 8.094603 7.136439 9.812948 10.871241 17 H 5.394536 7.999222 7.065398 9.810222 10.777626 18 H 3.199523 5.579325 4.950033 7.490954 8.307604 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.916561 0.000000 8 N 7.098420 4.499591 0.000000 9 C 7.842133 5.217829 1.361087 0.000000 10 C 9.189162 6.479817 2.422361 1.404105 0.000000 11 C 9.810462 7.050581 2.813889 2.422472 1.408946 12 C 9.198793 6.507640 2.422702 2.766108 2.424626 13 C 7.851639 5.249526 1.360463 2.341673 2.765784 14 H 10.872005 8.083148 3.900329 3.413539 2.172383 15 H 7.484083 5.010387 2.085165 1.085513 2.174679 16 H 9.844912 7.169093 3.394432 2.161750 1.085616 17 H 9.860286 7.215031 3.393069 3.851007 3.421041 18 H 7.499182 5.064499 2.084593 3.306090 3.850439 11 12 13 14 15 11 C 0.000000 12 C 1.407511 0.000000 13 C 2.422002 1.405007 0.000000 14 H 1.086444 2.172907 3.414379 0.000000 15 H 3.417950 3.850926 3.306067 4.329474 0.000000 16 H 2.178363 3.419411 3.850779 2.521633 2.508977 17 H 2.179365 1.085610 2.160242 2.526545 4.935276 18 H 3.417045 2.175174 1.085335 4.330288 4.164561 16 17 18 16 H 0.000000 17 H 4.338582 0.000000 18 H 4.934930 2.505913 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 2.101455 0.041060 -0.009564 2 47 0 -0.702342 -0.001474 0.111712 3 47 0 0.717495 -2.424549 0.009541 4 47 0 -2.215315 -2.442542 -0.142047 5 47 0 -3.558216 -0.031178 0.127735 6 47 0 -2.246940 2.402934 -0.060900 7 47 0 0.668793 2.472397 -0.059653 8 7 0 4.437343 0.014803 0.008029 9 6 0 5.146138 0.026627 -1.153879 10 6 0 6.549606 -0.008397 -1.177567 11 6 0 7.250146 -0.054606 0.044005 12 6 0 6.518274 -0.062871 1.246244 13 6 0 5.115041 -0.024438 1.187031 14 1 0 8.336121 -0.084159 0.056075 15 1 0 4.568674 0.055182 -2.072605 16 1 0 7.076666 0.010021 -2.126478 17 1 0 7.016068 -0.099786 2.210291 18 1 0 4.514115 -0.025221 2.090823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1921712 0.0856459 0.0605552 Leave Link 202 at Wed Jul 16 11:01:31 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 1821.4223094558 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 11:01:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4348 LenP2D= 18212. 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 11:01:59 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:02:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7644 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= 10074.2334670154 Leave Link 401 at Wed Jul 16 11:02:30 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1261.12094033056 DIIS: error= 2.01D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1261.12094033056 IErMin= 1 ErrMin= 2.01D-01 ErrMax= 2.01D-01 EMaxC= 1.00D-01 BMatC= 1.13D+01 BMatP= 1.13D+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=2.99D-02 MaxDP=8.81D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.49506173640 Delta-E= -6.374121405838 Rises=F Damp=F DIIS: error= 1.40D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.49506173640 IErMin= 2 ErrMin= 1.40D-01 ErrMax= 1.40D-01 EMaxC= 1.00D-01 BMatC= 8.23D+00 BMatP= 1.13D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.414D+00 0.586D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.209 Goal= None Shift= 0.000 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=2.13D-02 MaxDP=7.50D-01 DE=-6.37D+00 OVMax= 9.85D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.24582724356 Delta-E= 6.249234492836 Rises=F Damp=F DIIS: error= 1.02D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.49506173640 IErMin= 3 ErrMin= 1.02D-01 ErrMax= 1.02D-01 EMaxC= 1.00D-01 BMatC= 1.40D+01 BMatP= 8.23D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.845D+00 0.155D+00 Coeff: 0.000D+00 0.845D+00 0.155D+00 Gap= -0.251 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.97D-03 MaxDP=3.45D-01 DE= 6.25D+00 OVMax= 9.92D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.20995617516 Delta-E= -6.964128931601 Rises=F Damp=F DIIS: error= 5.33D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.20995617516 IErMin= 4 ErrMin= 5.33D-02 ErrMax= 5.33D-02 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 8.23D+00 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.628D-01 0.301D+00 0.709D-01 0.565D+00 Coeff-En: 0.000D+00 0.228D+00 0.000D+00 0.772D+00 Coeff: 0.294D-01 0.262D+00 0.331D-01 0.675D+00 Gap= -0.089 Goal= None Shift= 0.000 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.04D-02 MaxDP=2.75D-01 DE=-6.96D+00 OVMax= 8.34D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.48810777511 Delta-E= 0.721848400054 Rises=F Damp=F DIIS: error= 5.74D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.20995617516 IErMin= 4 ErrMin= 5.33D-02 ErrMax= 5.74D-02 EMaxC= 1.00D-01 BMatC= 3.55D+00 BMatP= 2.31D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.655D+00 0.345D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.655D+00 0.345D+00 Gap= -0.016 Goal= None Shift= 0.000 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=8.27D-03 MaxDP=3.73D-01 DE= 7.22D-01 OVMax= 8.91D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.46872607526 Delta-E= -0.980618300146 Rises=F Damp=F DIIS: error= 4.16D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.46872607526 IErMin= 6 ErrMin= 4.16D-02 ErrMax= 4.16D-02 EMaxC= 1.00D-01 BMatC= 1.21D+00 BMatP= 2.31D+00 IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.628D-02 0.222D-01 0.544D-02 0.363D+00 0.215D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.288D+00 0.215D+00 0.497D+00 Coeff: 0.367D-02 0.129D-01 0.318D-02 0.332D+00 0.215D+00 0.434D+00 Gap= -0.053 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.15D-03 MaxDP=3.43D-01 DE=-9.81D-01 OVMax= 9.19D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81194378584 Delta-E= -0.343217710584 Rises=F Damp=F DIIS: error= 1.88D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81194378584 IErMin= 7 ErrMin= 1.88D-02 ErrMax= 1.88D-02 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 1.21D+00 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: 0.529D-03-0.300D-02-0.409D-03 0.944D-01-0.282D-01 0.248D+00 Coeff-Com: 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.118D+00 Coeff-En: 0.882D+00 Coeff: 0.430D-03-0.244D-02-0.332D-03 0.767D-01-0.229D-01 0.223D+00 Coeff: 0.725D+00 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.26D-02 DE=-3.43D-01 OVMax= 7.16D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85993576716 Delta-E= -0.047991981321 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85993576716 IErMin= 8 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 1.55D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.801D-03 0.304D-02-0.865D-02 0.439D-01-0.165D-01 0.865D-01 Coeff-Com: 0.322D+00 0.569D+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: 0.770D-03 0.292D-02-0.832D-02 0.422D-01-0.158D-01 0.832D-01 Coeff: 0.310D+00 0.585D+00 Gap= 0.035 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=1.91D-02 DE=-4.80D-02 OVMax= 1.98D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86257957374 Delta-E= -0.002643806576 Rises=F Damp=F DIIS: error= 3.46D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86257957374 IErMin= 9 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.202D-03 0.100D-02-0.348D-02 0.125D-01 0.444D-02 0.488D-02 Coeff-Com: -0.111D+00 0.230D+00 0.861D+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 0.123D+00 0.877D+00 Coeff: 0.195D-03 0.970D-03-0.336D-02 0.121D-01 0.429D-02 0.471D-02 Coeff: -0.107D+00 0.226D+00 0.862D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=1.31D-02 DE=-2.64D-03 OVMax= 3.00D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86444452481 Delta-E= -0.001864951074 Rises=F Damp=F DIIS: error= 7.04D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86444452481 IErMin=10 ErrMin= 7.04D-04 ErrMax= 7.04D-04 EMaxC= 1.00D-01 BMatC= 5.66D-04 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.04D-03 Coeff-Com: 0.105D-03-0.183D-03 0.237D-03 0.137D-02 0.360D-02-0.265D-02 Coeff-Com: -0.994D-01 0.464D-01 0.512D+00 0.538D+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: 0.104D-03-0.181D-03 0.236D-03 0.136D-02 0.358D-02-0.263D-02 Coeff: -0.987D-01 0.461D-01 0.509D+00 0.541D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=4.62D-03 DE=-1.86D-03 OVMax= 6.06D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86462472039 Delta-E= -0.000180195583 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86462472039 IErMin=11 ErrMin= 5.41D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 5.66D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: -0.332D-04-0.148D-03 0.569D-03-0.486D-03 0.353D-03 0.770D-03 Coeff-Com: -0.225D-01-0.119D-02 0.151D+00 0.248D+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: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.330D-04-0.147D-03 0.566D-03-0.484D-03 0.351D-03 0.766D-03 Coeff: -0.223D-01-0.118D-02 0.150D+00 0.247D+00 0.625D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.89D-03 DE=-1.80D-04 OVMax= 4.53D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86465604656 Delta-E= -0.000031326167 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86465604656 IErMin=12 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 7.79D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.117D-04 0.248D-04 0.173D-04-0.813D-03-0.194D-03-0.921D-03 Coeff-Com: 0.107D-01-0.100D-01-0.424D-01-0.120D-01 0.278D+00 0.778D+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: 0.116D-04 0.247D-04 0.172D-04-0.810D-03-0.193D-03-0.918D-03 Coeff: 0.106D-01-0.996D-02-0.423D-01-0.119D-01 0.276D+00 0.779D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=1.74D-03 DE=-3.13D-05 OVMax= 2.63D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86466981057 Delta-E= -0.000013764006 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86466981057 IErMin=13 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.665D-05 0.342D-04-0.540D-04-0.320D-03-0.115D-03-0.732D-03 Coeff-Com: 0.632D-02-0.431D-02-0.424D-01-0.410D-01-0.338D-01 0.285D+00 Coeff-Com: 0.831D+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: -0.663D-05 0.341D-04-0.539D-04-0.319D-03-0.115D-03-0.731D-03 Coeff: 0.631D-02-0.431D-02-0.423D-01-0.409D-01-0.338D-01 0.284D+00 Coeff: 0.832D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.13D-03 DE=-1.38D-05 OVMax= 1.87D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86467446733 Delta-E= -0.000004656762 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86467446733 IErMin=14 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 4.13D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.834D-05 0.920D-05-0.926D-05 0.840D-04-0.758D-04 0.203D-04 Coeff-Com: 0.406D-03 0.590D-03-0.124D-01-0.203D-01-0.123D+00-0.134D+00 Coeff-Com: 0.545D+00 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: 0.000D+00 0.100D+01 Coeff: -0.833D-05 0.919D-05-0.925D-05 0.839D-04-0.757D-04 0.203D-04 Coeff: 0.405D-03 0.589D-03-0.124D-01-0.202D-01-0.123D+00-0.134D+00 Coeff: 0.545D+00 0.744D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=9.16D-04 DE=-4.66D-06 OVMax= 1.25D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86467694271 Delta-E= -0.000002475379 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86467694271 IErMin=15 ErrMin= 6.03D-05 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-05 0.676D-05-0.221D-05 0.666D-04-0.576D-06-0.469D-05 Coeff-Com: -0.119D-02 0.720D-03 0.225D-02-0.137D-03-0.429D-01-0.132D+00 Coeff-Com: 0.260D-01 0.376D+00 0.771D+00 Coeff: 0.321D-05 0.676D-05-0.221D-05 0.666D-04-0.576D-06-0.469D-05 Coeff: -0.119D-02 0.720D-03 0.225D-02-0.137D-03-0.429D-01-0.132D+00 Coeff: 0.260D-01 0.376D+00 0.771D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=4.20D-04 DE=-2.48D-06 OVMax= 7.16D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86467765149 Delta-E= -0.000000708784 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86467765149 IErMin=16 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 6.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-05 0.637D-05-0.868D-05-0.206D-04 0.469D-04-0.135D-03 Coeff-Com: -0.114D-02 0.295D-03 0.692D-02 0.923D-02 0.265D-01-0.143D-01 Coeff-Com: -0.237D+00-0.989D-01 0.536D+00 0.772D+00 Coeff: 0.448D-05 0.637D-05-0.868D-05-0.206D-04 0.469D-04-0.135D-03 Coeff: -0.114D-02 0.295D-03 0.692D-02 0.923D-02 0.265D-01-0.143D-01 Coeff: -0.237D+00-0.989D-01 0.536D+00 0.772D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=3.27D-04 DE=-7.09D-07 OVMax= 4.70D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86467796284 Delta-E= -0.000000311349 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86467796284 IErMin=17 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-06-0.281D-05 0.627D-06-0.432D-04 0.799D-05-0.291D-04 Coeff-Com: -0.439D-04 0.390D-03 0.285D-02 0.359D-02 0.221D-01 0.375D-01 Coeff-Com: -0.104D+00-0.171D+00-0.162D-01 0.352D+00 0.874D+00 Coeff: 0.866D-06-0.281D-05 0.627D-06-0.432D-04 0.799D-05-0.291D-04 Coeff: -0.439D-04 0.390D-03 0.285D-02 0.359D-02 0.221D-01 0.375D-01 Coeff: -0.104D+00-0.171D+00-0.162D-01 0.352D+00 0.874D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.94D-04 DE=-3.11D-07 OVMax= 2.01D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86467801768 Delta-E= -0.000000054841 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86467801768 IErMin=18 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-06 0.108D-06-0.753D-07-0.202D-04-0.393D-05-0.178D-04 Coeff-Com: 0.198D-03 0.224D-03 0.897D-04-0.752D-03 0.393D-02 0.137D-01 Coeff-Com: 0.238D-03-0.471D-01-0.872D-01 0.246D-01 0.314D+00 0.778D+00 Coeff: -0.129D-06 0.108D-06-0.753D-07-0.202D-04-0.393D-05-0.178D-04 Coeff: 0.198D-03 0.224D-03 0.897D-04-0.752D-03 0.393D-02 0.137D-01 Coeff: 0.238D-03-0.471D-01-0.872D-01 0.246D-01 0.314D+00 0.778D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=5.07D-05 DE=-5.48D-08 OVMax= 5.64D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86467802440 Delta-E= -0.000000006721 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86467802440 IErMin=19 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 9.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-06 0.184D-06 0.616D-06-0.488D-05-0.286D-05-0.686D-05 Coeff-Com: 0.779D-04 0.659D-04-0.234D-03-0.730D-03-0.158D-02 0.137D-02 Coeff-Com: 0.155D-01 0.133D-02-0.422D-01-0.409D-01 0.283D-01 0.367D+00 Coeff-Com: 0.672D+00 Coeff: -0.253D-06 0.184D-06 0.616D-06-0.488D-05-0.286D-05-0.686D-05 Coeff: 0.779D-04 0.659D-04-0.234D-03-0.730D-03-0.158D-02 0.137D-02 Coeff: 0.155D-01 0.133D-02-0.422D-01-0.409D-01 0.283D-01 0.367D+00 Coeff: 0.672D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.48D-05 DE=-6.72D-09 OVMax= 1.79D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86467802496 Delta-E= -0.000000000558 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86467802496 IErMin=20 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-07-0.370D-07 0.158D-06 0.430D-06-0.120D-06-0.214D-05 Coeff-Com: -0.520D-05-0.508D-05-0.526D-04-0.105D-03-0.113D-02-0.139D-02 Coeff-Com: 0.576D-02 0.646D-02-0.458D-02-0.196D-01-0.345D-01 0.463D-01 Coeff-Com: 0.310D+00 0.693D+00 Coeff: -0.975D-07-0.370D-07 0.158D-06 0.430D-06-0.120D-06-0.214D-05 Coeff: -0.520D-05-0.508D-05-0.526D-04-0.105D-03-0.113D-02-0.139D-02 Coeff: 0.576D-02 0.646D-02-0.458D-02-0.196D-01-0.345D-01 0.463D-01 Coeff: 0.310D+00 0.693D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=5.68D-06 DE=-5.58D-10 OVMax= 8.34D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86467802505 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86467802505 IErMin=20 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-07 0.121D-07 0.709D-06 0.142D-06-0.925D-07-0.975D-05 Coeff-Com: -0.162D-04-0.135D-04 0.173D-04-0.217D-03-0.895D-03 0.242D-03 Coeff-Com: 0.282D-02 0.490D-02-0.206D-02-0.223D-01-0.402D-01 0.169D-01 Coeff-Com: 0.346D+00 0.695D+00 Coeff: 0.111D-07 0.121D-07 0.709D-06 0.142D-06-0.925D-07-0.975D-05 Coeff: -0.162D-04-0.135D-04 0.173D-04-0.217D-03-0.895D-03 0.242D-03 Coeff: 0.282D-02 0.490D-02-0.206D-02-0.223D-01-0.402D-01 0.169D-01 Coeff: 0.346D+00 0.695D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=1.90D-06 DE=-9.19D-11 OVMax= 4.93D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86467802507 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86467802507 IErMin=20 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 3.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-07 0.178D-06 0.730D-07 0.175D-06-0.392D-05-0.739D-05 Coeff-Com: 0.511D-07 0.186D-04 0.423D-04-0.138D-03-0.596D-03 0.341D-03 Coeff-Com: 0.235D-02 0.114D-02-0.445D-02-0.198D-01-0.266D-01 0.536D-01 Coeff-Com: 0.287D+00 0.707D+00 Coeff: 0.113D-07 0.178D-06 0.730D-07 0.175D-06-0.392D-05-0.739D-05 Coeff: 0.511D-07 0.186D-04 0.423D-04-0.138D-03-0.596D-03 0.341D-03 Coeff: 0.235D-02 0.114D-02-0.445D-02-0.198D-01-0.266D-01 0.536D-01 Coeff: 0.287D+00 0.707D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=5.84D-07 DE=-1.32D-11 OVMax= 1.47D-06 Cycle 23 Pass 1 IDiag 1: E= -1268.86467802505 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86467802507 IErMin=20 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-08-0.850D-07 0.136D-06-0.247D-06-0.174D-05 0.840D-06 Coeff-Com: 0.114D-04 0.731D-04 0.108D-03-0.438D-03-0.374D-03 0.447D-03 Coeff-Com: 0.105D-02 0.201D-02-0.375D-02-0.191D-01-0.407D-01 0.325D-01 Coeff-Com: 0.452D+00 0.577D+00 Coeff: -0.115D-08-0.850D-07 0.136D-06-0.247D-06-0.174D-05 0.840D-06 Coeff: 0.114D-04 0.731D-04 0.108D-03-0.438D-03-0.374D-03 0.447D-03 Coeff: 0.105D-02 0.201D-02-0.375D-02-0.191D-01-0.407D-01 0.325D-01 Coeff: 0.452D+00 0.577D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=2.47D-07 DE= 1.77D-11 OVMax= 8.00D-07 SCF Done: E(UB+HF-LYP) = -1268.86467803 A.U. after 23 cycles Convg = 0.6651D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245581494263D+02 PE=-6.412597709135D+03 EE= 2.697752572228D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:08:09 2008, MaxMem= 1009254400 cpu: 1307.2 (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= 4348 LenP2D= 18212. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:08:30 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 11:08:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:09:54 2008, MaxMem= 1009254400 cpu: 246.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.36089444D+00-1.87027892D-02 1.89653468D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000298565 0.000288002 -0.000637614 2 47 -0.000311025 -0.001350448 0.001053569 3 47 -0.000362692 0.000217136 0.000144905 4 47 -0.000672436 0.000638887 -0.000418916 5 47 0.000079981 -0.000366749 -0.000811082 6 47 0.000336169 0.000542448 0.000167643 7 47 0.000773826 0.000218349 -0.000073318 8 7 -0.000689106 -0.000346448 0.000574927 9 6 0.001078893 -0.000163311 0.000224894 10 6 -0.000950977 0.000899254 -0.000733815 11 6 0.000126776 -0.000783048 0.000238791 12 6 0.000057371 0.000097087 0.000406010 13 6 0.000136280 0.000073537 -0.000422775 14 1 -0.000075865 0.000141241 -0.000012615 15 1 -0.000386177 0.000060544 -0.000059093 16 1 0.000485919 -0.000165795 0.000339979 17 1 -0.000161806 -0.000044465 -0.000013283 18 1 0.000236306 0.000043781 0.000031794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350448 RMS 0.000488076 Leave Link 716 at Wed Jul 16 11:10:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614167 RMS 0.000236989 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= 3.94D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00213 0.00232 0.01192 0.01668 0.01775 Eigenvalues --- 0.01926 0.02006 0.02105 0.02146 0.02205 Eigenvalues --- 0.02223 0.02360 0.03111 0.05171 0.06459 Eigenvalues --- 0.06957 0.07706 0.07870 0.08215 0.08732 Eigenvalues --- 0.09393 0.09829 0.10361 0.11558 0.12101 Eigenvalues --- 0.13042 0.15729 0.16000 0.16004 0.16011 Eigenvalues --- 0.16022 0.18067 0.21462 0.22018 0.22490 Eigenvalues --- 0.23354 0.24979 0.30901 0.35011 0.35166 Eigenvalues --- 0.35346 0.35653 0.36351 0.42657 0.43444 Eigenvalues --- 0.46516 0.49806 0.518601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.08897462D-04. Quartic linear search produced a step of 0.33368. Iteration 1 RMS(Cart)= 0.01894266 RMS(Int)= 0.00087589 Iteration 2 RMS(Cart)= 0.00035581 RMS(Int)= 0.00073273 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00073273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30397 0.00026 0.01496 -0.00059 0.01346 5.31743 R2 5.34326 -0.00028 0.00900 -0.00539 0.00465 5.34791 R3 5.33373 -0.00027 -0.00916 -0.00390 -0.01199 5.32173 R4 4.41459 -0.00059 0.00767 -0.00827 -0.00060 4.41399 R5 5.31066 -0.00005 0.00099 -0.00075 -0.00081 5.30985 R6 5.44828 -0.00057 0.00039 -0.00832 -0.00898 5.43929 R7 5.39720 -0.00048 0.02474 -0.00497 0.01794 5.41513 R8 5.41028 -0.00023 0.00670 -0.00461 0.00090 5.41118 R9 5.35477 -0.00051 0.00117 -0.00655 -0.00648 5.34829 R10 5.54971 -0.00024 0.00126 -0.00690 -0.00445 5.54526 R11 5.24066 -0.00035 0.00049 -0.00734 -0.00555 5.23511 R12 5.23694 -0.00029 0.01036 -0.00786 0.00384 5.24078 R13 5.51150 0.00014 0.01686 -0.00153 0.01656 5.52807 R14 2.57208 -0.00013 0.00030 -0.00044 -0.00014 2.57194 R15 2.57090 0.00010 -0.00043 0.00044 0.00001 2.57091 R16 2.65337 0.00009 0.00112 -0.00030 0.00082 2.65420 R17 2.05132 -0.00006 -0.00019 -0.00019 -0.00038 2.05094 R18 2.66252 -0.00061 -0.00096 -0.00121 -0.00216 2.66036 R19 2.05152 -0.00006 0.00126 -0.00135 -0.00010 2.05142 R20 2.65981 0.00013 0.00014 0.00028 0.00042 2.66023 R21 2.05308 0.00002 0.00002 0.00005 0.00007 2.05315 R22 2.65508 -0.00033 0.00043 -0.00084 -0.00041 2.65467 R23 2.05151 -0.00004 0.00003 -0.00016 -0.00012 2.05138 R24 2.05099 0.00006 -0.00002 0.00020 0.00017 2.05116 A1 2.09767 -0.00009 -0.00316 -0.00072 -0.00467 2.09300 A2 2.07095 0.00026 0.00409 0.00125 0.00552 2.07647 A3 2.11456 -0.00017 -0.00078 -0.00054 -0.00106 2.11350 A4 2.13323 -0.00004 0.00265 -0.00019 0.00245 2.13568 A5 2.12187 0.00009 0.00067 0.00154 0.00194 2.12381 A6 2.09028 0.00004 -0.00012 0.00030 -0.00024 2.09004 A7 3.03658 0.00059 0.00880 0.00839 0.01678 3.05337 A8 2.10143 -0.00009 -0.00395 -0.00138 -0.00470 2.09674 A9 2.00715 0.00012 0.00328 0.00303 0.00434 2.01149 A10 2.98517 0.00061 0.00711 0.00691 0.01373 2.99890 A11 2.08664 0.00012 0.00291 0.00035 0.00251 2.08915 A12 2.08724 0.00003 0.00416 0.00085 0.00368 2.09092 A13 2.06375 0.00006 0.00733 0.00291 0.00827 2.07203 A14 2.12702 0.00010 0.00239 0.00440 0.00287 2.12989 A15 2.08739 -0.00015 0.00248 -0.00034 -0.00037 2.08702 A16 2.07937 0.00014 0.00503 0.00151 0.00492 2.08429 A17 2.11085 -0.00001 0.00041 -0.00013 0.00028 2.11113 A18 2.10011 0.00008 -0.00111 0.00052 -0.00058 2.09953 A19 2.07218 -0.00007 0.00072 -0.00042 0.00029 2.07247 A20 2.13496 -0.00001 -0.00128 0.00043 -0.00087 2.13408 A21 2.03275 0.00003 0.00028 0.00019 0.00045 2.03320 A22 2.11544 -0.00002 0.00105 -0.00056 0.00047 2.11590 A23 2.07507 0.00008 0.00074 0.00009 0.00082 2.07589 A24 2.09393 -0.00040 -0.00075 -0.00232 -0.00308 2.09084 A25 2.11414 0.00032 0.00006 0.00227 0.00231 2.11645 A26 2.07399 -0.00002 0.00015 -0.00027 -0.00012 2.07387 A27 2.10310 0.00015 -0.00030 0.00114 0.00084 2.10394 A28 2.10610 -0.00013 0.00015 -0.00087 -0.00072 2.10538 A29 2.07506 0.00005 -0.00036 0.00039 0.00003 2.07509 A30 2.11798 -0.00006 0.00075 -0.00064 0.00011 2.11810 A31 2.09015 0.00000 -0.00040 0.00025 -0.00014 2.09000 A32 2.13509 -0.00003 0.00006 -0.00017 -0.00012 2.13497 A33 2.03295 0.00003 0.00037 0.00006 0.00043 2.03338 A34 2.11515 0.00000 -0.00042 0.00011 -0.00031 2.11484 A35 3.14736 -0.00007 0.00047 -0.00055 0.00001 3.14737 A36 3.10412 0.00032 -0.00440 -0.00234 -0.00656 3.09756 A37 3.11960 0.00023 0.00060 0.00101 0.00169 3.12129 A38 3.24746 -0.00060 -0.00248 -0.00170 -0.00418 3.24328 D1 1.46294 0.00044 0.01728 0.01416 0.03136 1.49431 D2 -1.65230 0.00036 0.01412 0.01603 0.03008 -1.62223 D3 -1.47815 -0.00036 -0.01236 -0.00961 -0.02199 -1.50014 D4 1.68979 -0.00043 -0.01553 -0.00774 -0.02328 1.66651 D5 0.04664 0.00027 -0.02937 -0.01817 -0.04716 -0.00053 D6 -3.09063 0.00011 -0.01724 -0.01236 -0.02940 -3.12002 D7 0.01191 -0.00026 0.03233 0.02040 0.05252 0.06444 D8 -3.13412 -0.00009 0.01980 0.01445 0.03439 -3.09973 D9 1.59957 0.00005 -0.00227 0.00004 -0.00215 1.59742 D10 -1.53205 0.00014 -0.00445 0.00306 -0.00131 -1.53336 D11 -1.53766 -0.00012 0.00994 0.00591 0.01585 -1.52181 D12 1.61391 -0.00003 0.00775 0.00893 0.01668 1.63059 D13 -0.17593 0.00006 0.04067 0.02849 0.06972 -0.10620 D14 0.25339 -0.00041 -0.05947 -0.04258 -0.10258 0.15081 D15 -0.19714 0.00044 0.06422 0.04574 0.10970 -0.08745 D16 0.05853 -0.00010 -0.04824 -0.03364 -0.08221 -0.02369 D17 -3.12488 -0.00012 -0.00421 -0.00260 -0.00681 -3.13169 D18 0.00675 0.00013 -0.00067 0.00435 0.00367 0.01042 D19 0.00689 -0.00021 -0.00208 -0.00557 -0.00764 -0.00075 D20 3.13852 0.00005 0.00146 0.00138 0.00284 3.14137 D21 3.12362 0.00010 0.00055 0.00674 0.00730 3.13092 D22 -0.01742 0.00009 0.00033 0.00461 0.00494 -0.01248 D23 -0.00822 0.00018 -0.00158 0.00970 0.00812 -0.00010 D24 3.13393 0.00017 -0.00180 0.00756 0.00575 3.13968 D25 -0.00237 0.00013 0.00475 -0.00099 0.00376 0.00139 D26 -3.13368 -0.00010 0.00090 -0.00612 -0.00521 -3.13889 D27 -3.13354 -0.00014 0.00106 -0.00826 -0.00721 -3.14075 D28 0.01834 -0.00037 -0.00279 -0.01340 -0.01617 0.00216 D29 -0.00096 -0.00002 -0.00374 0.00354 -0.00020 -0.00116 D30 3.13973 -0.00002 -0.00504 0.00329 -0.00176 3.13797 D31 3.13023 0.00021 0.00015 0.00871 0.00886 3.13909 D32 -0.01227 0.00021 -0.00116 0.00846 0.00731 -0.00496 D33 -0.00028 0.00000 0.00035 0.00030 0.00065 0.00037 D34 3.13956 0.00003 0.00034 0.00051 0.00085 3.14041 D35 -3.14097 0.00000 0.00165 0.00055 0.00221 -3.13876 D36 -0.00113 0.00003 0.00165 0.00076 0.00241 0.00128 D37 0.00498 -0.00008 0.00241 -0.00712 -0.00471 0.00028 D38 -3.13719 -0.00007 0.00265 -0.00488 -0.00223 -3.13942 D39 -3.13488 -0.00011 0.00241 -0.00732 -0.00491 -3.13979 D40 0.00613 -0.00010 0.00265 -0.00508 -0.00243 0.00370 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.099769 0.001800 NO RMS Displacement 0.018927 0.001200 NO Predicted change in Energy=-7.919579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:10:15 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 0.002670 -0.010762 0.003138 2 47 0 0.022032 -0.054739 2.816590 3 47 0 2.453415 -0.150219 1.411414 4 47 0 2.443229 -0.393955 4.335683 5 47 0 0.025183 -0.225613 5.677054 6 47 0 -2.401737 -0.188341 4.335463 7 47 0 -2.434128 -0.107567 1.411432 8 7 0 0.043903 0.138969 -2.327478 9 6 0 0.002175 -0.979553 -3.101767 10 6 0 0.037210 -0.922260 -4.504700 11 6 0 0.119992 0.334685 -5.133304 12 6 0 0.163416 1.492116 -4.333190 13 6 0 0.123139 1.353242 -2.935862 14 1 0 0.152089 0.409199 -6.216750 15 1 0 -0.060638 -1.928424 -2.578697 16 1 0 -0.000881 -1.840055 -5.083191 17 1 0 0.228417 2.481789 -4.774470 18 1 0 0.152438 2.220632 -2.283996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.813863 0.000000 3 Ag 2.829990 2.809851 0.000000 4 Ag 4.987395 2.878351 2.934426 0.000000 5 Ag 5.678028 2.865565 4.908939 2.770300 0.000000 6 Ag 4.957999 2.863473 5.667806 4.849326 2.773300 7 Ag 2.816140 2.830191 4.887729 5.694020 4.925209 8 N 2.335784 5.147760 4.457431 7.102005 8.012852 9 C 3.252536 5.990211 5.202421 7.849671 8.811167 10 C 4.599198 7.372524 6.436964 9.177167 10.205566 11 C 5.149381 7.960029 6.965151 9.777016 10.825284 12 C 4.592191 7.316564 6.398581 9.159921 10.157495 13 C 3.242336 5.923119 5.156491 7.830126 8.756981 14 H 6.235840 9.046181 7.987362 10.828122 11.911410 15 H 3.216723 5.711974 5.040185 7.512163 8.429968 16 H 5.405281 8.099038 7.145559 9.837686 10.880716 17 H 5.393451 8.006296 7.081190 9.806640 10.798412 18 H 3.198833 5.586618 4.956964 7.476893 8.329384 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.925327 0.000000 8 N 7.105144 4.492311 0.000000 9 C 7.856030 5.202393 1.361013 0.000000 10 C 9.199760 6.463114 2.422096 1.404540 0.000000 11 C 9.812758 7.039366 2.813673 2.422446 1.407802 12 C 9.195080 6.504375 2.422431 2.766144 2.423749 13 C 7.850073 5.250956 1.360466 2.341813 2.765239 14 H 10.873284 8.071228 3.900150 3.413829 2.171888 15 H 7.504282 4.986993 2.085222 1.085312 2.175184 16 H 9.859174 7.148589 3.393007 2.160212 1.085565 17 H 9.850797 7.215213 3.392731 3.850976 3.420072 18 H 7.492944 5.076123 2.084944 3.306435 3.850010 11 12 13 14 15 11 C 0.000000 12 C 1.407734 0.000000 13 C 2.422028 1.404789 0.000000 14 H 1.086480 2.172703 3.414130 0.000000 15 H 3.417646 3.850784 3.306156 4.329569 0.000000 16 H 2.178673 3.419483 3.850136 2.523392 2.506765 17 H 2.179581 1.085544 2.159904 2.526188 4.935074 18 H 3.417075 2.174868 1.085428 4.329878 4.164962 16 17 18 16 H 0.000000 17 H 4.338920 0.000000 18 H 4.934387 2.505282 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 2.107892 0.034653 -0.008291 2 47 0 -0.703674 -0.001053 0.099595 3 47 0 0.710682 -2.426368 -0.013123 4 47 0 -2.222452 -2.437981 -0.099397 5 47 0 -3.569100 -0.023886 0.082942 6 47 0 -2.243799 2.410476 -0.010076 7 47 0 0.680072 2.460700 -0.087488 8 7 0 4.443409 0.009725 0.016814 9 6 0 5.156289 0.028519 -1.142412 10 6 0 6.560480 0.002505 -1.159837 11 6 0 7.256142 -0.046351 0.063099 12 6 0 6.519573 -0.066037 1.262596 13 6 0 5.116569 -0.036731 1.198155 14 1 0 8.342217 -0.070746 0.079979 15 1 0 4.582665 0.065456 -2.063006 16 1 0 7.088639 0.021467 -2.108067 17 1 0 7.013731 -0.104617 2.228374 18 1 0 4.512379 -0.048524 2.099803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926189 0.0853993 0.0604427 Leave Link 202 at Wed Jul 16 11:10:26 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 1820.6720429068 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 11:10:37 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= 4348 LenP2D= 18203. 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 11:10:54 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:11:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10075.1658539973 Leave Link 401 at Wed Jul 16 11:11:25 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1268.86443590117 DIIS: error= 8.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86443590117 IErMin= 1 ErrMin= 8.61D-04 ErrMax= 8.61D-04 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03 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 RMSDP=7.09D-04 MaxDP=1.71D-02 OVMax= 5.49D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86478982865 Delta-E= -0.000353927477 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86478982865 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 5.28D-06 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.715D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.714D-01 0.107D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=9.72D-04 DE=-3.54D-04 OVMax= 2.09D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86479412235 Delta-E= -0.000004293697 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86479412235 IErMin= 3 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 5.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.498D+00 0.541D+00 Coeff: -0.383D-01 0.498D+00 0.541D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=3.81D-04 DE=-4.29D-06 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86479498109 Delta-E= -0.000000858743 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86479498109 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.296D-01 0.258D+00 0.716D+00 Coeff: -0.397D-02 0.296D-01 0.258D+00 0.716D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.21D-04 DE=-8.59D-07 OVMax= 8.24D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86479514449 Delta-E= -0.000000163400 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86479514449 IErMin= 5 ErrMin= 8.43D-06 ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-03-0.246D-01 0.921D-01 0.365D+00 0.566D+00 Coeff: 0.991D-03-0.246D-01 0.921D-01 0.365D+00 0.566D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=9.16D-05 DE=-1.63D-07 OVMax= 5.42D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86479519486 Delta-E= -0.000000050368 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86479519486 IErMin= 6 ErrMin= 6.74D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.167D-01-0.236D-02 0.129D-01 0.232D+00 0.773D+00 Coeff: 0.118D-02-0.167D-01-0.236D-02 0.129D-01 0.232D+00 0.773D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=8.38D-05 DE=-5.04D-08 OVMax= 5.68D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86479522487 Delta-E= -0.000000030012 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86479522487 IErMin= 7 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 8.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.345D-02-0.361D-01-0.143D+00-0.427D-01 0.555D+00 Coeff-Com: 0.670D+00 Coeff: 0.548D-03-0.345D-02-0.361D-01-0.143D+00-0.427D-01 0.555D+00 Coeff: 0.670D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=6.58D-05 DE=-3.00D-08 OVMax= 5.09D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86479524379 Delta-E= -0.000000018923 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86479524379 IErMin= 8 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 5.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.776D-02-0.156D-01-0.967D-01-0.158D+00-0.158D+00 Coeff-Com: 0.418D+00 0.100D+01 Coeff: -0.337D-03 0.776D-02-0.156D-01-0.967D-01-0.158D+00-0.158D+00 Coeff: 0.418D+00 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=8.05D-05 DE=-1.89D-08 OVMax= 5.84D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86479525421 Delta-E= -0.000000010417 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86479525421 IErMin= 9 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-03 0.591D-02-0.769D-03-0.277D-01-0.948D-01-0.256D+00 Coeff-Com: 0.106D+00 0.703D+00 0.564D+00 Coeff: -0.349D-03 0.591D-02-0.769D-03-0.277D-01-0.948D-01-0.256D+00 Coeff: 0.106D+00 0.703D+00 0.564D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=2.75D-05 DE=-1.04D-08 OVMax= 1.96D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86479525550 Delta-E= -0.000000001292 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86479525550 IErMin=10 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 8.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.209D-02 0.215D-02-0.679D-04-0.287D-01-0.121D+00 Coeff-Com: -0.108D-01 0.229D+00 0.310D+00 0.617D+00 Coeff: -0.146D-03 0.209D-02 0.215D-02-0.679D-04-0.287D-01-0.121D+00 Coeff: -0.108D-01 0.229D+00 0.310D+00 0.617D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=6.56D-06 DE=-1.29D-09 OVMax= 5.54D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86479525560 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86479525560 IErMin=11 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.384D-03 0.140D-02 0.672D-02 0.911D-02-0.273D-02 Coeff-Com: -0.313D-01-0.460D-01 0.359D-01 0.306D+00 0.721D+00 Coeff: 0.111D-04-0.384D-03 0.140D-02 0.672D-02 0.911D-02-0.273D-02 Coeff: -0.313D-01-0.460D-01 0.359D-01 0.306D+00 0.721D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=2.17D-06 DE=-9.50D-11 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86479525560 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86479525560 IErMin=12 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04-0.518D-03 0.387D-03 0.318D-02 0.884D-02 0.182D-01 Coeff-Com: -0.139D-01-0.595D-01-0.337D-01 0.550D-01 0.370D+00 0.652D+00 Coeff: 0.276D-04-0.518D-03 0.387D-03 0.318D-02 0.884D-02 0.182D-01 Coeff: -0.139D-01-0.595D-01-0.337D-01 0.550D-01 0.370D+00 0.652D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=8.67D-07 DE=-8.19D-12 OVMax= 3.87D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86479525562 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86479525562 IErMin=13 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 5.31D-13 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.189D-03-0.520D-04 0.500D-03 0.300D-02 0.922D-02 Coeff-Com: -0.193D-02-0.196D-01-0.216D-01-0.227D-01 0.466D-01 0.338D+00 Coeff-Com: 0.669D+00 Coeff: 0.118D-04-0.189D-03-0.520D-04 0.500D-03 0.300D-02 0.922D-02 Coeff: -0.193D-02-0.196D-01-0.216D-01-0.227D-01 0.466D-01 0.338D+00 Coeff: 0.669D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=3.57D-07 DE=-1.55D-11 OVMax= 1.44D-06 SCF Done: E(UB+HF-LYP) = -1268.86479526 A.U. after 13 cycles Convg = 0.7039D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245601362562D+02 PE=-6.411101649780D+03 EE= 2.697004675362D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:14:57 2008, MaxMem= 1009254400 cpu: 803.0 (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= 4348 LenP2D= 18203. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:15:18 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 11:15:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:16:42 2008, MaxMem= 1009254400 cpu: 246.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.36771633D+00-1.90486687D-02 1.13854076D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000516273 0.000214347 -0.000355424 2 47 -0.000374547 -0.001221697 0.001123825 3 47 -0.000325283 0.000246659 0.000013395 4 47 -0.000482633 0.000415073 -0.000404982 5 47 -0.000121339 -0.000103399 -0.001240784 6 47 0.000411066 0.000376787 0.000025569 7 47 0.000456484 0.000208294 0.000247368 8 7 0.000057092 -0.000473979 0.000803335 9 6 -0.000074879 0.000421042 -0.000097592 10 6 -0.000101944 -0.000252341 0.000065725 11 6 0.000192134 0.000017449 -0.000102831 12 6 0.000096005 0.000036152 0.000323061 13 6 -0.000268390 0.000192328 -0.000447268 14 1 -0.000146042 0.000081493 0.000008556 15 1 -0.000050665 -0.000055128 -0.000004363 16 1 0.000116651 -0.000043039 0.000060820 17 1 -0.000054386 -0.000022047 -0.000050825 18 1 0.000154402 -0.000037993 0.000032414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240784 RMS 0.000383966 Leave Link 716 at Wed Jul 16 11:16:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000837192 RMS 0.000202474 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= 1.48D+00 RLast= 2.18D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00136 0.00233 0.01189 0.01485 0.01758 Eigenvalues --- 0.01921 0.02006 0.02119 0.02141 0.02163 Eigenvalues --- 0.02218 0.02332 0.03191 0.05234 0.06313 Eigenvalues --- 0.06955 0.07486 0.07708 0.08099 0.08692 Eigenvalues --- 0.09355 0.09648 0.10357 0.11646 0.12067 Eigenvalues --- 0.12990 0.15807 0.15995 0.16000 0.16008 Eigenvalues --- 0.16017 0.17447 0.21563 0.22016 0.22436 Eigenvalues --- 0.23364 0.24982 0.30900 0.35012 0.35171 Eigenvalues --- 0.35348 0.35723 0.36351 0.42657 0.43462 Eigenvalues --- 0.46672 0.49793 0.520041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.03483254D-05. Quartic linear search produced a step of 0.91296. Iteration 1 RMS(Cart)= 0.02355547 RMS(Int)= 0.00113244 Iteration 2 RMS(Cart)= 0.00055181 RMS(Int)= 0.00085685 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00085685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31743 -0.00002 0.01229 -0.00297 0.00839 5.32582 R2 5.34791 -0.00041 0.00424 -0.00640 -0.00107 5.34683 R3 5.32173 -0.00004 -0.01095 0.00079 -0.00900 5.31273 R4 4.41399 -0.00060 -0.00055 -0.00824 -0.00879 4.40520 R5 5.30985 0.00007 -0.00074 0.00079 -0.00112 5.30873 R6 5.43929 -0.00044 -0.00820 -0.00757 -0.01691 5.42238 R7 5.41513 -0.00084 0.01638 -0.01062 0.00353 5.41866 R8 5.41118 -0.00018 0.00082 -0.00418 -0.00464 5.40654 R9 5.34829 -0.00042 -0.00592 -0.00632 -0.01347 5.33481 R10 5.54526 -0.00028 -0.00406 -0.00693 -0.00963 5.53563 R11 5.23511 -0.00025 -0.00507 -0.00488 -0.00845 5.22666 R12 5.24078 -0.00041 0.00351 -0.00842 -0.00333 5.23745 R13 5.52807 -0.00010 0.01512 -0.00434 0.01211 5.54017 R14 2.57194 -0.00017 -0.00013 -0.00019 -0.00031 2.57163 R15 2.57091 0.00020 0.00001 0.00060 0.00061 2.57152 R16 2.65420 -0.00010 0.00075 0.00021 0.00097 2.65516 R17 2.05094 0.00005 -0.00035 0.00024 -0.00011 2.05084 R18 2.66036 0.00014 -0.00197 0.00056 -0.00141 2.65895 R19 2.05142 0.00000 -0.00009 0.00073 0.00064 2.05206 R20 2.66023 0.00007 0.00039 0.00024 0.00062 2.66085 R21 2.05315 -0.00001 0.00006 -0.00005 0.00001 2.05316 R22 2.65467 -0.00021 -0.00038 -0.00031 -0.00069 2.65398 R23 2.05138 0.00000 -0.00011 0.00008 -0.00004 2.05135 R24 2.05116 -0.00001 0.00016 -0.00013 0.00003 2.05119 A1 2.09300 0.00001 -0.00426 -0.00008 -0.00512 2.08788 A2 2.07647 0.00011 0.00504 0.00046 0.00571 2.08218 A3 2.11350 -0.00012 -0.00097 -0.00043 -0.00110 2.11240 A4 2.13568 -0.00010 0.00223 -0.00120 0.00099 2.13667 A5 2.12381 0.00009 0.00177 0.00156 0.00287 2.12669 A6 2.09004 0.00005 -0.00022 0.00033 -0.00022 2.08982 A7 3.05337 0.00052 0.01532 0.00839 0.02243 3.07580 A8 2.09674 -0.00003 -0.00429 -0.00011 -0.00367 2.09307 A9 2.01149 0.00013 0.00396 0.00252 0.00399 2.01548 A10 2.99890 0.00053 0.01253 0.00640 0.01867 3.01757 A11 2.08915 0.00007 0.00229 -0.00045 0.00103 2.09018 A12 2.09092 -0.00002 0.00336 -0.00030 0.00159 2.09251 A13 2.07203 -0.00002 0.00755 0.00093 0.00625 2.07828 A14 2.12989 0.00018 0.00262 0.00355 0.00144 2.13132 A15 2.08702 -0.00017 -0.00034 -0.00180 -0.00497 2.08205 A16 2.08429 0.00006 0.00449 0.00033 0.00291 2.08720 A17 2.11113 -0.00003 0.00026 -0.00027 -0.00002 2.11111 A18 2.09953 0.00014 -0.00053 0.00088 0.00034 2.09988 A19 2.07247 -0.00011 0.00027 -0.00055 -0.00029 2.07218 A20 2.13408 0.00018 -0.00080 0.00080 -0.00001 2.13407 A21 2.03320 -0.00006 0.00041 -0.00010 0.00029 2.03349 A22 2.11590 -0.00012 0.00043 -0.00069 -0.00029 2.11561 A23 2.07589 -0.00010 0.00075 -0.00052 0.00022 2.07611 A24 2.09084 -0.00002 -0.00282 0.00038 -0.00245 2.08839 A25 2.11645 0.00012 0.00211 0.00014 0.00222 2.11867 A26 2.07387 -0.00003 -0.00011 -0.00009 -0.00020 2.07367 A27 2.10394 0.00009 0.00076 0.00044 0.00120 2.10513 A28 2.10538 -0.00006 -0.00066 -0.00034 -0.00100 2.10438 A29 2.07509 0.00004 0.00003 0.00026 0.00029 2.07537 A30 2.11810 -0.00007 0.00010 -0.00056 -0.00045 2.11764 A31 2.09000 0.00004 -0.00013 0.00030 0.00017 2.09017 A32 2.13497 0.00002 -0.00011 0.00011 -0.00001 2.13496 A33 2.03338 -0.00005 0.00039 -0.00045 -0.00006 2.03331 A34 2.11484 0.00003 -0.00028 0.00036 0.00007 2.11491 A35 3.14737 -0.00008 0.00001 -0.00097 -0.00080 3.14657 A36 3.09756 0.00035 -0.00599 -0.00012 -0.00585 3.09171 A37 3.12129 0.00016 0.00155 0.00115 0.00278 3.12407 A38 3.24328 -0.00052 -0.00382 -0.00154 -0.00536 3.23792 D1 1.49431 0.00043 0.02863 0.02067 0.04935 1.54365 D2 -1.62223 0.00031 0.02746 0.01286 0.04038 -1.58185 D3 -1.50014 -0.00030 -0.02008 0.00027 -0.02004 -1.52018 D4 1.66651 -0.00042 -0.02125 -0.00754 -0.02900 1.63751 D5 -0.00053 0.00023 -0.04306 -0.01117 -0.05380 -0.05432 D6 -3.12002 0.00009 -0.02684 -0.00873 -0.03526 3.12790 D7 0.06444 -0.00020 0.04795 0.01418 0.06199 0.12643 D8 -3.09973 -0.00005 0.03139 0.01169 0.04321 -3.05652 D9 1.59742 0.00009 -0.00196 0.01010 0.00824 1.60566 D10 -1.53336 0.00009 -0.00120 0.00356 0.00245 -1.53091 D11 -1.52181 -0.00006 0.01447 0.01257 0.02710 -1.49471 D12 1.63059 -0.00006 0.01523 0.00603 0.02131 1.65190 D13 -0.10620 -0.00002 0.06365 0.01886 0.08271 -0.02349 D14 0.15081 -0.00021 -0.09365 -0.03036 -0.12450 0.02630 D15 -0.08745 0.00025 0.10015 0.03377 0.13352 0.04608 D16 -0.02369 -0.00004 -0.07506 -0.02507 -0.10017 -0.12386 D17 -3.13169 0.00002 -0.00622 0.00002 -0.00620 -3.13789 D18 0.01042 0.00001 0.00335 -0.00410 -0.00074 0.00968 D19 -0.00075 0.00002 -0.00697 0.00647 -0.00049 -0.00124 D20 3.14137 0.00001 0.00260 0.00235 0.00496 -3.13686 D21 3.13092 0.00000 0.00667 -0.00023 0.00644 3.13736 D22 -0.01248 0.00006 0.00451 0.00577 0.01028 -0.00220 D23 -0.00010 0.00000 0.00741 -0.00663 0.00078 0.00068 D24 3.13968 0.00006 0.00525 -0.00064 0.00461 -3.13889 D25 0.00139 -0.00003 0.00343 -0.00320 0.00023 0.00162 D26 -3.13889 -0.00005 -0.00475 -0.00186 -0.00659 3.13771 D27 -3.14075 -0.00002 -0.00658 0.00111 -0.00548 3.13696 D28 0.00216 -0.00004 -0.01477 0.00245 -0.01229 -0.01013 D29 -0.00116 0.00002 -0.00018 -0.00004 -0.00023 -0.00139 D30 3.13797 0.00008 -0.00160 0.00383 0.00222 3.14019 D31 3.13909 0.00004 0.00809 -0.00140 0.00671 -3.13739 D32 -0.00496 0.00009 0.00667 0.00247 0.00916 0.00420 D33 0.00037 0.00000 0.00059 -0.00011 0.00049 0.00086 D34 3.14041 0.00002 0.00078 0.00139 0.00217 -3.14060 D35 -3.13876 -0.00006 0.00201 -0.00398 -0.00196 -3.14072 D36 0.00128 -0.00004 0.00220 -0.00248 -0.00028 0.00100 D37 0.00028 0.00000 -0.00430 0.00351 -0.00078 -0.00051 D38 -3.13942 -0.00007 -0.00204 -0.00276 -0.00480 3.13896 D39 -3.13979 -0.00003 -0.00448 0.00204 -0.00244 3.14096 D40 0.00370 -0.00009 -0.00222 -0.00423 -0.00645 -0.00275 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.134450 0.001800 NO RMS Displacement 0.023545 0.001200 NO Predicted change in Energy=-5.895048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:17:04 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 0.012992 -0.017575 -0.001314 2 47 0 0.021042 -0.072808 2.816436 3 47 0 2.456087 -0.163049 1.418459 4 47 0 2.437536 -0.322807 4.343368 5 47 0 0.014975 -0.271886 5.676942 6 47 0 -2.404642 -0.135872 4.332186 7 47 0 -2.419749 -0.159943 1.400590 8 7 0 0.052506 0.136652 -2.327002 9 6 0 -0.000496 -0.979591 -3.103595 10 6 0 0.025913 -0.919042 -4.507093 11 6 0 0.112030 0.338130 -5.133123 12 6 0 0.167124 1.493624 -4.330355 13 6 0 0.135333 1.352013 -2.933449 14 1 0 0.135625 0.416292 -6.216537 15 1 0 -0.070627 -1.929141 -2.582811 16 1 0 -0.015002 -1.837254 -5.085364 17 1 0 0.233107 2.483873 -4.770151 18 1 0 0.178173 2.217528 -2.279816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.818303 0.000000 3 Ag 2.829422 2.809257 0.000000 4 Ag 4.984761 2.869401 2.929328 0.000000 5 Ag 5.683949 2.867432 4.909741 2.765830 0.000000 6 Ag 4.963686 2.861018 5.667207 4.845798 2.771537 7 Ag 2.811375 2.823061 4.875869 5.681521 4.922154 8 N 2.331131 5.147797 4.460437 7.098825 8.014452 9 C 3.248046 5.989114 5.210615 7.863372 8.809025 10 C 4.595090 7.372259 6.448987 9.192501 10.204582 11 C 5.145074 7.960692 6.976317 9.780015 10.827698 12 C 4.587818 7.317901 6.405683 9.148097 10.162981 13 C 3.238542 5.924893 5.159498 7.813913 8.763012 14 H 6.231554 9.046930 8.000833 10.833127 11.913983 15 H 3.213286 5.710187 5.051092 7.539440 8.424805 16 H 5.399961 8.096481 7.156043 9.859487 10.875592 17 H 5.389573 8.008614 7.088493 9.787400 10.806644 18 H 3.196019 5.589464 4.953108 7.444769 8.338694 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931734 0.000000 8 N 7.103284 4.482740 0.000000 9 C 7.860192 5.178058 1.360846 0.000000 10 C 9.200750 6.438805 2.422394 1.405051 0.000000 11 C 9.805630 7.024769 2.813973 2.422402 1.407058 12 C 9.181986 6.501533 2.422382 2.765833 2.423250 13 C 7.839308 5.253414 1.360787 2.341747 2.765144 14 H 10.864318 8.054974 3.900459 3.414297 2.171947 15 H 7.515360 4.951355 2.085210 1.085255 2.175426 16 H 9.863840 7.117849 3.392554 2.159445 1.085903 17 H 9.832260 7.218411 3.392792 3.850657 3.419351 18 H 7.478503 5.093815 2.085202 3.306373 3.849937 11 12 13 14 15 11 C 0.000000 12 C 1.408062 0.000000 13 C 2.422202 1.404425 0.000000 14 H 1.086486 2.172399 3.413830 0.000000 15 H 3.417304 3.850423 3.306258 4.329845 0.000000 16 H 2.179613 3.420228 3.850294 2.526007 2.504857 17 H 2.179592 1.085526 2.159662 2.525158 4.934714 18 H 3.417290 2.174596 1.085443 4.329438 4.165162 16 17 18 16 H 0.000000 17 H 4.339707 0.000000 18 H 4.934539 2.505140 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 2.111642 0.026729 -0.007961 2 47 0 -0.705117 -0.000498 0.081237 3 47 0 0.704294 -2.427670 -0.038443 4 47 0 -2.225014 -2.430832 -0.048591 5 47 0 -3.572024 -0.016417 0.028745 6 47 0 -2.239904 2.413857 0.054025 7 47 0 0.686449 2.447479 -0.120309 8 7 0 4.442399 0.004961 0.027693 9 6 0 5.160574 0.043335 -1.127580 10 6 0 6.565488 0.027064 -1.138496 11 6 0 7.255508 -0.032876 0.086286 12 6 0 6.513214 -0.072820 1.282130 13 6 0 5.110704 -0.052552 1.211671 14 1 0 8.341644 -0.048092 0.109292 15 1 0 4.591484 0.093385 -2.050300 16 1 0 7.095805 0.055555 -2.085669 17 1 0 7.003471 -0.118529 2.249562 18 1 0 4.502448 -0.084381 2.110114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1932725 0.0853679 0.0604825 Leave Link 202 at Wed Jul 16 11:17:15 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 1821.6219779788 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 11:17:25 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= 4349 LenP2D= 18209. 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 11:17:42 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:17:53 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= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10073.9434056867 Leave Link 401 at Wed Jul 16 11:18:13 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1268.86414165597 DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86414165597 IErMin= 1 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 9.36D-04 BMatP= 9.36D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.097 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=1.00D-03 MaxDP=2.72D-02 OVMax= 6.95D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86431223201 Delta-E= -0.000170576038 Rises=F Damp=T DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86431223201 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 9.36D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.330D+01 0.430D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.325D+01 0.425D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=2.16D-02 DE=-1.71D-04 OVMax= 2.26D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86487943228 Delta-E= -0.000567200271 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86487943228 IErMin= 3 ErrMin= 7.82D-05 ErrMax= 7.82D-05 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 5.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D+01 0.212D+01 0.515D+00 Coeff: -0.163D+01 0.212D+01 0.515D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.73D-04 DE=-5.67D-04 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86488202695 Delta-E= -0.000002594670 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86488202695 IErMin= 4 ErrMin= 3.68D-05 ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 9.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D+00 0.443D+00 0.255D+00 0.645D+00 Coeff: -0.343D+00 0.443D+00 0.255D+00 0.645D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=2.06D-04 DE=-2.59D-06 OVMax= 7.37D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86488227752 Delta-E= -0.000000250570 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86488227752 IErMin= 5 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.553D-02 0.976D-01 0.436D+00 0.469D+00 Coeff: 0.305D-02-0.553D-02 0.976D-01 0.436D+00 0.469D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.02D-04 DE=-2.51D-07 OVMax= 5.28D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86488241440 Delta-E= -0.000000136878 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86488241440 IErMin= 6 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-01-0.580D-01 0.216D-01 0.148D+00 0.253D+00 0.592D+00 Coeff: 0.443D-01-0.580D-01 0.216D-01 0.148D+00 0.253D+00 0.592D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=8.16D-05 DE=-1.37D-07 OVMax= 4.92D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86488244926 Delta-E= -0.000000034865 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86488244926 IErMin= 7 ErrMin= 5.80D-06 ErrMax= 5.80D-06 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.345D-01-0.138D-01-0.404D-01 0.177D-01 0.363D+00 Coeff-Com: 0.682D+00 Coeff: 0.266D-01-0.345D-01-0.138D-01-0.404D-01 0.177D-01 0.363D+00 Coeff: 0.682D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=6.73D-05 DE=-3.49D-08 OVMax= 4.92D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86488247379 Delta-E= -0.000000024534 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86488247379 IErMin= 8 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.539D-02-0.135D-01-0.792D-01-0.842D-01-0.325D-01 Coeff-Com: 0.271D+00 0.937D+00 Coeff: -0.394D-02 0.539D-02-0.135D-01-0.792D-01-0.842D-01-0.325D-01 Coeff: 0.271D+00 0.937D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=7.17D-05 DE=-2.45D-08 OVMax= 5.28D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86488248910 Delta-E= -0.000000015306 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86488248910 IErMin= 9 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.228D-01 0.548D-03-0.241D-01-0.598D-01-0.210D+00 Coeff-Com: -0.261D+00 0.598D+00 0.951D+00 Coeff: -0.175D-01 0.228D-01 0.548D-03-0.241D-01-0.598D-01-0.210D+00 Coeff: -0.261D+00 0.598D+00 0.951D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=6.91D-05 DE=-1.53D-08 OVMax= 4.91D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86488249530 Delta-E= -0.000000006195 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86488249530 IErMin=10 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-02 0.125D-01 0.203D-02-0.403D-02-0.235D-01-0.117D+00 Coeff-Com: -0.190D+00 0.209D+00 0.548D+00 0.572D+00 Coeff: -0.960D-02 0.125D-01 0.203D-02-0.403D-02-0.235D-01-0.117D+00 Coeff: -0.190D+00 0.209D+00 0.548D+00 0.572D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.19D-05 DE=-6.20D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86488249566 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86488249566 IErMin=11 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.677D-03 0.652D-03 0.393D-02 0.561D-02 0.594D-02 Coeff-Com: -0.112D-01-0.591D-01-0.197D-02 0.214D+00 0.843D+00 Coeff: 0.508D-03-0.677D-03 0.652D-03 0.393D-02 0.561D-02 0.594D-02 Coeff: -0.112D-01-0.591D-01-0.197D-02 0.214D+00 0.843D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.94D-06 DE=-3.67D-10 OVMax= 2.78D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86488249571 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86488249571 IErMin=12 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.221D-02 0.357D-04 0.259D-02 0.621D-02 0.201D-01 Coeff-Com: 0.231D-01-0.627D-01-0.863D-01 0.246D-01 0.442D+00 0.631D+00 Coeff: 0.169D-02-0.221D-02 0.357D-04 0.259D-02 0.621D-02 0.201D-01 Coeff: 0.231D-01-0.627D-01-0.863D-01 0.246D-01 0.442D+00 0.631D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=1.32D-06 DE=-4.59D-11 OVMax= 8.76D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86488249571 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86488249571 IErMin=13 ErrMin= 6.57D-08 ErrMax= 6.57D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 5.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.982D-03-0.115D-03 0.646D-03 0.217D-02 0.937D-02 Coeff-Com: 0.130D-01-0.210D-01-0.403D-01-0.228D-01 0.663D-01 0.316D+00 Coeff-Com: 0.677D+00 Coeff: 0.753D-03-0.982D-03-0.115D-03 0.646D-03 0.217D-02 0.937D-02 Coeff: 0.130D-01-0.210D-01-0.403D-01-0.228D-01 0.663D-01 0.316D+00 Coeff: 0.677D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.91D-07 DE=-1.82D-12 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86488249574 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86488249574 IErMin=14 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.587D-04-0.825D-04-0.286D-03-0.248D-03 0.846D-03 Coeff-Com: 0.274D-02 0.290D-02-0.461D-02-0.226D-01-0.718D-01 0.271D-01 Coeff-Com: 0.454D+00 0.612D+00 Coeff: 0.461D-04-0.587D-04-0.825D-04-0.286D-03-0.248D-03 0.846D-03 Coeff: 0.274D-02 0.290D-02-0.461D-02-0.226D-01-0.718D-01 0.271D-01 Coeff: 0.454D+00 0.612D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=2.83D-07 DE=-2.64D-11 OVMax= 9.73D-07 SCF Done: E(UB+HF-LYP) = -1268.86488250 A.U. after 14 cycles Convg = 0.6307D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245601935726D+02 PE=-6.412993603910D+03 EE= 2.697946549863D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:21:58 2008, MaxMem= 1009254400 cpu: 853.6 (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= 4349 LenP2D= 18209. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:22:20 2008, MaxMem= 1009254400 cpu: 43.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:22:31 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 11:23:43 2008, MaxMem= 1009254400 cpu: 246.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.37272414D+00-1.45742164D-02 2.36448472D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000580114 0.000169250 -0.000001310 2 47 -0.000336942 -0.001014359 0.000962520 3 47 -0.000134347 0.000235269 -0.000143376 4 47 -0.000029821 0.000179646 -0.000283150 5 47 -0.000213042 0.000131636 -0.001126406 6 47 0.000130860 0.000193798 -0.000090905 7 47 0.000037154 0.000177060 0.000375555 8 7 0.000043116 -0.000306995 0.000489813 9 6 -0.000543303 0.000552778 -0.000416792 10 6 0.000490079 -0.001109816 0.000639345 11 6 -0.000009958 0.000596542 -0.000252829 12 6 -0.000119002 -0.000043888 0.000098331 13 6 0.000124851 0.000111984 -0.000261886 14 1 -0.000013075 -0.000024478 0.000012908 15 1 0.000208063 -0.000088753 0.000028985 16 1 -0.000220281 0.000293287 -0.000023730 17 1 0.000041006 -0.000007214 -0.000033640 18 1 -0.000035473 -0.000045746 0.000026565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126406 RMS 0.000383406 Leave Link 716 at Wed Jul 16 11:23:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000887658 RMS 0.000185925 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= 1.48D+00 RLast= 2.64D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00108 0.00235 0.01175 0.01285 0.01779 Eigenvalues --- 0.01929 0.02007 0.02068 0.02124 0.02152 Eigenvalues --- 0.02216 0.02376 0.03273 0.05137 0.06202 Eigenvalues --- 0.06990 0.07234 0.07750 0.08071 0.08666 Eigenvalues --- 0.09278 0.09593 0.10393 0.11882 0.12053 Eigenvalues --- 0.12963 0.15964 0.15993 0.16001 0.16010 Eigenvalues --- 0.16049 0.17215 0.21599 0.22017 0.22415 Eigenvalues --- 0.23355 0.24989 0.30998 0.35014 0.35175 Eigenvalues --- 0.35349 0.35859 0.36358 0.42663 0.43459 Eigenvalues --- 0.46894 0.49904 0.520971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.65781988D-05. Quartic linear search produced a step of 0.45345. Iteration 1 RMS(Cart)= 0.01470183 RMS(Int)= 0.00050990 Iteration 2 RMS(Cart)= 0.00019374 RMS(Int)= 0.00044357 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00044357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32582 -0.00017 0.00380 -0.00253 0.00100 5.32682 R2 5.34683 -0.00035 -0.00049 -0.00394 -0.00408 5.34276 R3 5.31273 0.00018 -0.00408 0.00333 -0.00033 5.31240 R4 4.40520 -0.00031 -0.00399 -0.00393 -0.00792 4.39728 R5 5.30873 0.00022 -0.00051 0.00193 0.00091 5.30964 R6 5.42238 -0.00015 -0.00767 -0.00319 -0.01141 5.41097 R7 5.41866 -0.00089 0.00160 -0.00941 -0.00896 5.40970 R8 5.40654 0.00000 -0.00210 -0.00126 -0.00389 5.40265 R9 5.33481 -0.00019 -0.00611 -0.00356 -0.01014 5.32467 R10 5.53563 -0.00020 -0.00437 -0.00418 -0.00786 5.52776 R11 5.22666 -0.00001 -0.00383 -0.00107 -0.00416 5.22250 R12 5.23745 -0.00027 -0.00151 -0.00458 -0.00528 5.23217 R13 5.54017 -0.00024 0.00549 -0.00383 0.00214 5.54231 R14 2.57163 -0.00012 -0.00014 -0.00016 -0.00030 2.57133 R15 2.57152 0.00014 0.00028 0.00026 0.00053 2.57205 R16 2.65516 -0.00038 0.00044 -0.00084 -0.00040 2.65476 R17 2.05084 0.00008 -0.00005 0.00015 0.00010 2.05094 R18 2.65895 0.00057 -0.00064 0.00085 0.00021 2.65917 R19 2.05206 -0.00023 0.00029 -0.00073 -0.00044 2.05162 R20 2.66085 -0.00005 0.00028 -0.00009 0.00019 2.66104 R21 2.05316 -0.00001 0.00001 -0.00003 -0.00002 2.05314 R22 2.65398 -0.00007 -0.00031 -0.00018 -0.00049 2.65349 R23 2.05135 0.00001 -0.00002 0.00001 0.00000 2.05134 R24 2.05119 -0.00002 0.00001 -0.00003 -0.00002 2.05118 A1 2.08788 0.00009 -0.00232 0.00060 -0.00200 2.08588 A2 2.08218 0.00001 0.00259 -0.00003 0.00265 2.08483 A3 2.11240 -0.00009 -0.00050 -0.00044 -0.00083 2.11157 A4 2.13667 -0.00013 0.00045 -0.00147 -0.00105 2.13562 A5 2.12669 0.00004 0.00130 0.00093 0.00187 2.12855 A6 2.08982 0.00006 -0.00010 0.00030 0.00021 2.09004 A7 3.07580 0.00042 0.01017 0.00663 0.01483 3.09063 A8 2.09307 0.00002 -0.00166 0.00093 -0.00045 2.09263 A9 2.01548 0.00015 0.00181 0.00150 0.00208 2.01756 A10 3.01757 0.00044 0.00846 0.00490 0.01334 3.03091 A11 2.09018 0.00002 0.00047 -0.00047 -0.00035 2.08983 A12 2.09251 -0.00005 0.00072 -0.00066 -0.00056 2.09195 A13 2.07828 -0.00009 0.00283 -0.00042 0.00146 2.07974 A14 2.13132 0.00021 0.00065 0.00218 0.00052 2.13184 A15 2.08205 -0.00016 -0.00225 -0.00193 -0.00544 2.07662 A16 2.08720 0.00001 0.00132 -0.00015 0.00027 2.08747 A17 2.11111 -0.00009 -0.00001 -0.00046 -0.00047 2.11064 A18 2.09988 0.00015 0.00016 0.00071 0.00086 2.10074 A19 2.07218 -0.00006 -0.00013 -0.00026 -0.00039 2.07180 A20 2.13407 0.00021 -0.00001 0.00060 0.00059 2.13466 A21 2.03349 -0.00009 0.00013 -0.00021 -0.00008 2.03340 A22 2.11561 -0.00012 -0.00013 -0.00038 -0.00051 2.11510 A23 2.07611 -0.00014 0.00010 -0.00037 -0.00027 2.07584 A24 2.08839 0.00024 -0.00111 0.00109 -0.00003 2.08836 A25 2.11867 -0.00010 0.00101 -0.00070 0.00031 2.11898 A26 2.07367 -0.00003 -0.00009 -0.00001 -0.00010 2.07357 A27 2.10513 -0.00001 0.00054 -0.00015 0.00039 2.10552 A28 2.10438 0.00004 -0.00045 0.00016 -0.00029 2.10409 A29 2.07537 -0.00001 0.00013 0.00003 0.00016 2.07554 A30 2.11764 -0.00003 -0.00020 -0.00017 -0.00037 2.11727 A31 2.09017 0.00004 0.00007 0.00014 0.00021 2.09038 A32 2.13496 0.00002 -0.00001 0.00000 -0.00001 2.13495 A33 2.03331 -0.00006 -0.00003 -0.00027 -0.00029 2.03302 A34 2.11491 0.00004 0.00003 0.00027 0.00030 2.11521 A35 3.14657 -0.00006 -0.00036 -0.00090 -0.00112 3.14545 A36 3.09171 0.00037 -0.00265 0.00134 -0.00108 3.09063 A37 3.12407 0.00011 0.00126 0.00100 0.00231 3.12638 A38 3.23792 -0.00042 -0.00243 -0.00122 -0.00374 3.23418 D1 1.54365 0.00036 0.02238 0.01160 0.03412 1.57777 D2 -1.58185 0.00029 0.01831 0.01141 0.02989 -1.55196 D3 -1.52018 -0.00028 -0.00909 0.00031 -0.00907 -1.52925 D4 1.63751 -0.00035 -0.01315 0.00012 -0.01330 1.62420 D5 -0.05432 0.00016 -0.02439 0.00236 -0.02175 -0.07608 D6 3.12790 0.00006 -0.01599 -0.00119 -0.01698 3.11092 D7 0.12643 -0.00012 0.02811 0.00115 0.02921 0.15563 D8 -3.05652 -0.00001 0.01959 0.00476 0.02444 -3.03208 D9 1.60566 0.00007 0.00374 0.00901 0.01285 1.61851 D10 -1.53091 0.00007 0.00111 0.00981 0.01101 -1.51990 D11 -1.49471 -0.00003 0.01229 0.00539 0.01772 -1.47699 D12 1.65190 -0.00003 0.00966 0.00619 0.01588 1.66779 D13 -0.02349 -0.00009 0.03751 0.00200 0.03939 0.01590 D14 0.02630 -0.00002 -0.05646 -0.01021 -0.06686 -0.04055 D15 0.04608 0.00006 0.06055 0.01368 0.07408 0.12016 D16 -0.12386 0.00002 -0.04542 -0.00887 -0.05428 -0.17814 D17 -3.13789 0.00005 -0.00281 -0.00079 -0.00360 -3.14149 D18 0.00968 -0.00008 -0.00034 -0.00327 -0.00361 0.00606 D19 -0.00124 0.00005 -0.00022 -0.00158 -0.00180 -0.00304 D20 -3.13686 -0.00008 0.00225 -0.00406 -0.00181 -3.13866 D21 3.13736 0.00001 0.00292 0.00267 0.00560 -3.14023 D22 -0.00220 -0.00002 0.00466 -0.00084 0.00383 0.00163 D23 0.00068 0.00001 0.00035 0.00346 0.00380 0.00448 D24 -3.13889 -0.00002 0.00209 -0.00005 0.00204 -3.13685 D25 0.00162 -0.00009 0.00010 -0.00101 -0.00091 0.00071 D26 3.13771 0.00005 -0.00299 0.00372 0.00073 3.13844 D27 3.13696 0.00004 -0.00248 0.00159 -0.00090 3.13606 D28 -0.01013 0.00019 -0.00558 0.00632 0.00074 -0.00939 D29 -0.00139 0.00007 -0.00010 0.00176 0.00165 0.00026 D30 3.14019 0.00007 0.00101 0.00077 0.00178 -3.14121 D31 -3.13739 -0.00009 0.00304 -0.00306 -0.00002 -3.13741 D32 0.00420 -0.00008 0.00415 -0.00405 0.00011 0.00431 D33 0.00086 0.00000 0.00022 0.00000 0.00022 0.00109 D34 -3.14060 -0.00003 0.00098 -0.00123 -0.00024 -3.14085 D35 -3.14072 -0.00001 -0.00089 0.00098 0.00010 -3.14063 D36 0.00100 -0.00003 -0.00013 -0.00025 -0.00037 0.00063 D37 -0.00051 -0.00004 -0.00036 -0.00268 -0.00304 -0.00354 D38 3.13896 0.00000 -0.00218 0.00099 -0.00119 3.13777 D39 3.14096 -0.00001 -0.00110 -0.00148 -0.00258 3.13838 D40 -0.00275 0.00002 -0.00293 0.00219 -0.00073 -0.00349 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.082798 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.989799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:24:05 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.019835 -0.022936 -0.003801 2 47 0 0.019393 -0.087122 2.814300 3 47 0 2.458221 -0.157679 1.420821 4 47 0 2.432693 -0.278992 4.343360 5 47 0 0.007931 -0.298011 5.669187 6 47 0 -2.406487 -0.110948 4.326970 7 47 0 -2.412600 -0.192532 1.395248 8 7 0 0.058148 0.135084 -2.325054 9 6 0 -0.003829 -0.979513 -3.103067 10 6 0 0.017288 -0.917741 -4.506387 11 6 0 0.106465 0.339911 -5.131275 12 6 0 0.171826 1.494035 -4.327134 13 6 0 0.147157 1.350819 -2.930510 14 1 0 0.124501 0.419830 -6.214657 15 1 0 -0.076919 -1.929502 -2.583376 16 1 0 -0.031487 -1.834937 -5.085228 17 1 0 0.240722 2.484383 -4.766254 18 1 0 0.199069 2.214991 -2.275773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.818832 0.000000 3 Ag 2.827265 2.809741 0.000000 4 Ag 4.978479 2.863364 2.925167 0.000000 5 Ag 5.679665 2.862688 4.906345 2.763630 0.000000 6 Ag 4.964913 2.858957 5.666857 4.842124 2.768745 7 Ag 2.811199 2.817696 4.871013 5.672363 4.912906 8 N 2.326941 5.144301 4.458434 7.090674 8.006121 9 C 3.243617 5.984324 5.215617 7.866171 8.798694 10 C 4.590639 7.367658 6.455048 9.195662 10.194433 11 C 5.141027 7.957518 6.979134 9.775637 10.819733 12 C 4.584268 7.315967 6.402714 9.134145 10.157004 13 C 3.235590 5.923415 5.152734 7.796739 8.757443 14 H 6.227498 9.043789 8.005017 10.829950 11.906076 15 H 3.209138 5.704257 5.059633 7.549967 8.412714 16 H 5.395080 8.090735 7.165230 9.868709 10.863753 17 H 5.386687 8.007897 7.083621 9.768625 10.802515 18 H 3.194103 5.589351 4.939447 7.417677 8.335112 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.932864 0.000000 8 N 7.098196 4.478010 0.000000 9 C 7.857011 5.162979 1.360688 0.000000 10 C 9.195315 6.423362 2.422463 1.404838 0.000000 11 C 9.796765 7.016031 2.814102 2.422122 1.407170 12 C 9.171543 6.501494 2.422395 2.765436 2.423361 13 C 7.831276 5.257991 1.361070 2.341585 2.765252 14 H 10.854195 8.045031 3.900577 3.414180 2.172275 15 H 7.515778 4.929698 2.085063 1.085310 2.174972 16 H 9.859120 7.096743 3.392282 2.159046 1.085672 17 H 9.819887 7.222887 3.392934 3.850270 3.419342 18 H 7.469614 5.108168 2.085258 3.306122 3.850025 11 12 13 14 15 11 C 0.000000 12 C 1.408161 0.000000 13 C 2.422180 1.404164 0.000000 14 H 1.086476 2.172303 3.413631 0.000000 15 H 3.416965 3.850087 3.306239 4.329680 0.000000 16 H 2.179706 3.420248 3.850164 2.526642 2.504050 17 H 2.179455 1.085524 2.159555 2.524631 4.934393 18 H 3.417367 2.174535 1.085435 4.329316 4.165046 16 17 18 16 H 0.000000 17 H 4.339628 0.000000 18 H 4.934381 2.505355 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 -2.111528 -0.022215 -0.009851 2 47 0 0.706180 0.000082 0.066552 3 47 0 -0.702405 2.428584 -0.047081 4 47 0 2.222661 2.427253 -0.022794 5 47 0 3.568021 0.013290 -0.001841 6 47 0 2.238394 -2.413485 0.092008 7 47 0 -0.685481 -2.441593 -0.135712 8 7 0 -4.438008 -0.003813 0.032638 9 6 0 -5.159037 -0.059390 -1.119969 10 6 0 -6.563820 -0.049932 -1.128019 11 6 0 -7.251252 0.020279 0.097801 12 6 0 -6.506124 0.079001 1.291222 13 6 0 -5.103946 0.066851 1.217562 14 1 0 -8.337382 0.028954 0.123793 15 1 0 -4.592115 -0.117780 -2.043597 16 1 0 -7.095865 -0.092960 -2.073408 17 1 0 -6.994551 0.133376 2.259129 18 1 0 -4.493487 0.114203 2.113814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1935722 0.0854920 0.0605822 Leave Link 202 at Wed Jul 16 11:24:16 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 1822.9439607579 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 11:24:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4349 LenP2D= 18215. 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 11:24:44 2008, MaxMem= 1009254400 cpu: 24.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:24:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7802 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= 10072.2815638827 Leave Link 401 at Wed Jul 16 11:25:15 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1263.31118271715 DIIS: error= 1.83D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.31118271715 IErMin= 1 ErrMin= 1.83D-01 ErrMax= 1.83D-01 EMaxC= 1.00D-01 BMatC= 6.69D+00 BMatP= 6.69D+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=2.93D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.49485317930 Delta-E= -4.183670462144 Rises=F Damp=F DIIS: error= 1.45D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.49485317930 IErMin= 2 ErrMin= 1.45D-01 ErrMax= 1.45D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 6.69D+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= -0.207 Goal= None Shift= 0.000 Gap= 0.396 Goal= None Shift= 0.000 RMSDP=2.14D-02 MaxDP=7.49D-01 DE=-4.18D+00 OVMax= 9.81D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.28387148311 Delta-E= 6.210981696189 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.49485317930 IErMin= 3 ErrMin= 1.12D-01 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 1.40D+01 BMatP= 6.69D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.844D+00 0.156D+00 Coeff: 0.000D+00 0.844D+00 0.156D+00 Gap= -0.250 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.98D-03 MaxDP=3.45D-01 DE= 6.21D+00 OVMax= 9.89D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.20988067703 Delta-E= -6.926009193925 Rises=F Damp=F DIIS: error= 5.33D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.20988067703 IErMin= 4 ErrMin= 5.33D-02 ErrMax= 5.33D-02 EMaxC= 1.00D-01 BMatC= 2.30D+00 BMatP= 6.69D+00 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.103D+00 0.285D+00 0.677D-01 0.544D+00 Coeff-En: 0.000D+00 0.227D+00 0.905D-04 0.773D+00 Coeff: 0.480D-01 0.254D+00 0.317D-01 0.666D+00 Gap= -0.091 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=2.61D-01 DE=-6.93D+00 OVMax= 8.43D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.69584295418 Delta-E= 0.514037722853 Rises=F Damp=F DIIS: error= 5.36D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.20988067703 IErMin= 4 ErrMin= 5.33D-02 ErrMax= 5.36D-02 EMaxC= 1.00D-01 BMatC= 3.08D+00 BMatP= 2.30D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.622D+00 0.378D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.622D+00 0.378D+00 Gap= -0.001 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.99D-03 MaxDP=3.75D-01 DE= 5.14D-01 OVMax= 8.87D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.48268552226 Delta-E= -0.786842568076 Rises=F Damp=F DIIS: error= 3.84D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.48268552226 IErMin= 6 ErrMin= 3.84D-02 ErrMax= 3.84D-02 EMaxC= 1.00D-01 BMatC= 1.14D+00 BMatP= 2.30D+00 IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 EnCoef did 5 forward-backward iterations Coeff-Com: 0.135D-01 0.206D-01-0.568D-02 0.361D+00 0.252D+00 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.245D+00 0.496D+00 Coeff: 0.833D-02 0.127D-01-0.350D-02 0.321D+00 0.250D+00 0.411D+00 Gap= -0.056 Goal= None Shift= 0.000 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.10D-03 MaxDP=3.41D-01 DE=-7.87D-01 OVMax= 9.19D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81573234150 Delta-E= -0.333046819239 Rises=F Damp=F DIIS: error= 1.67D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81573234150 IErMin= 7 ErrMin= 1.67D-02 ErrMax= 1.67D-02 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.14D+00 IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 Coeff-Com: 0.702D-03-0.555D-03-0.542D-02 0.771D-01-0.304D-01 0.227D+00 Coeff-Com: 0.732D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D+00 Coeff-En: 0.875D+00 Coeff: 0.585D-03-0.463D-03-0.452D-02 0.642D-01-0.253D-01 0.210D+00 Coeff: 0.756D+00 Gap= 0.031 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=5.50D-02 DE=-3.33D-01 OVMax= 7.69D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86017747353 Delta-E= -0.044445132030 Rises=F Damp=F DIIS: error= 2.80D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86017747353 IErMin= 8 ErrMin= 2.80D-03 ErrMax= 2.80D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02 Coeff-Com: 0.201D-02 0.298D-02-0.739D-02 0.376D-01-0.226D-01 0.926D-01 Coeff-Com: 0.338D+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 0.100D+01 Coeff: 0.195D-02 0.289D-02-0.718D-02 0.365D-01-0.219D-01 0.901D-01 Coeff: 0.328D+00 0.569D+00 Gap= 0.036 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=1.35D-02 DE=-4.44D-02 OVMax= 2.07D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86286063401 Delta-E= -0.002683160485 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86286063401 IErMin= 8 ErrMin= 2.80D-03 ErrMax= 3.29D-03 EMaxC= 1.00D-01 BMatC= 4.94D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02 Coeff-Com: -0.174D-04 0.850D-03-0.255D-02 0.126D-01 0.524D-02 0.265D-02 Coeff-Com: -0.141D+00 0.253D+00 0.870D+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 0.928D-01 0.907D+00 Coeff: -0.169D-04 0.826D-03-0.248D-02 0.123D-01 0.509D-02 0.258D-02 Coeff: -0.137D+00 0.248D+00 0.871D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=1.19D-02 DE=-2.68D-03 OVMax= 3.02D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86474363081 Delta-E= -0.001882996798 Rises=F Damp=F DIIS: error= 6.19D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86474363081 IErMin=10 ErrMin= 6.19D-04 ErrMax= 6.19D-04 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 4.94D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 Coeff-Com: -0.502D-04-0.902D-04-0.352D-04 0.240D-02 0.455D-02-0.466D-02 Coeff-Com: -0.105D+00 0.818D-01 0.486D+00 0.535D+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: -0.499D-04-0.897D-04-0.350D-04 0.239D-02 0.452D-02-0.463D-02 Coeff: -0.104D+00 0.813D-01 0.483D+00 0.537D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.90D-03 DE=-1.88D-03 OVMax= 5.41D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86487308011 Delta-E= -0.000129449299 Rises=F Damp=F DIIS: error= 4.98D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86487308011 IErMin=11 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 6.90D-05 BMatP= 4.11D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: -0.790D-04-0.167D-03 0.533D-03-0.100D-02 0.201D-03 0.466D-03 Coeff-Com: -0.124D-01-0.846D-03 0.941D-01 0.252D+00 0.667D+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: -0.786D-04-0.166D-03 0.531D-03-0.998D-03 0.200D-03 0.464D-03 Coeff: -0.123D-01-0.842D-03 0.936D-01 0.251D+00 0.669D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=2.90D-03 DE=-1.29D-04 OVMax= 4.06D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86490356800 Delta-E= -0.000030487889 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86490356800 IErMin=12 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 6.90D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.385D-04 0.220D-04 0.370D-04-0.785D-03-0.358D-03-0.543D-03 Coeff-Com: 0.126D-01-0.148D-01-0.449D-01-0.865D-02 0.231D+00 0.826D+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: 0.383D-04 0.219D-04 0.369D-04-0.782D-03-0.357D-03-0.541D-03 Coeff: 0.126D-01-0.147D-01-0.447D-01-0.861D-02 0.230D+00 0.827D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=1.58D-03 DE=-3.05D-05 OVMax= 2.43D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86491487212 Delta-E= -0.000011304122 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86491487212 IErMin=13 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.947D-05 0.536D-04-0.972D-04-0.165D-03-0.101D-03-0.727D-03 Coeff-Com: 0.577D-02-0.584D-02-0.381D-01-0.453D-01-0.663D-01 0.349D+00 Coeff-Com: 0.802D+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: 0.945D-05 0.535D-04-0.969D-04-0.165D-03-0.100D-03-0.726D-03 Coeff: 0.575D-02-0.582D-02-0.381D-01-0.452D-01-0.661D-01 0.348D+00 Coeff: 0.802D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.13D-03 DE=-1.13D-05 OVMax= 1.52D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86491953350 Delta-E= -0.000004661384 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86491953350 IErMin=14 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 4.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.105D-04 0.134D-05-0.865D-05 0.916D-04-0.112D-04-0.212D-04 Coeff-Com: -0.104D-02 0.153D-02-0.720D-02-0.197D-01-0.109D+00-0.156D+00 Coeff-Com: 0.426D+00 0.865D+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: -0.105D-04 0.134D-05-0.864D-05 0.915D-04-0.112D-04-0.212D-04 Coeff: -0.103D-02 0.153D-02-0.719D-02-0.196D-01-0.109D+00-0.156D+00 Coeff: 0.426D+00 0.866D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.27D-04 DE=-4.66D-06 OVMax= 1.17D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86492164584 Delta-E= -0.000002112341 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86492164584 IErMin=15 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-05 0.593D-05 0.709D-05 0.435D-04 0.245D-04-0.403D-04 Coeff-Com: -0.149D-02 0.929D-03 0.619D-02 0.355D-02-0.592D-02-0.118D+00 Coeff-Com: -0.105D+00 0.230D+00 0.990D+00 Coeff: 0.525D-05 0.593D-05 0.709D-05 0.435D-04 0.245D-04-0.403D-04 Coeff: -0.149D-02 0.929D-03 0.619D-02 0.355D-02-0.592D-02-0.118D+00 Coeff: -0.105D+00 0.230D+00 0.990D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=4.35D-04 DE=-2.11D-06 OVMax= 5.54D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86492219783 Delta-E= -0.000000551981 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86492219783 IErMin=16 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-05 0.172D-05-0.257D-05-0.245D-04 0.363D-04-0.884D-04 Coeff-Com: -0.684D-03 0.472D-03 0.601D-02 0.954D-02 0.260D-01-0.770D-03 Coeff-Com: -0.188D+00-0.161D+00 0.477D+00 0.831D+00 Coeff: 0.258D-05 0.172D-05-0.257D-05-0.245D-04 0.363D-04-0.884D-04 Coeff: -0.684D-03 0.472D-03 0.601D-02 0.954D-02 0.260D-01-0.770D-03 Coeff: -0.188D+00-0.161D+00 0.477D+00 0.831D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=2.43D-04 DE=-5.52D-07 OVMax= 2.96D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86492233652 Delta-E= -0.000000138698 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86492233652 IErMin=17 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-06-0.809D-06-0.499D-05-0.359D-04 0.184D-04-0.606D-04 Coeff-Com: -0.731D-04 0.340D-03 0.285D-02 0.543D-02 0.182D-01 0.313D-01 Coeff-Com: -0.990D-01-0.180D+00 0.691D-01 0.584D+00 0.567D+00 Coeff: -0.534D-06-0.809D-06-0.499D-05-0.359D-04 0.184D-04-0.606D-04 Coeff: -0.731D-04 0.340D-03 0.285D-02 0.543D-02 0.182D-01 0.313D-01 Coeff: -0.990D-01-0.180D+00 0.691D-01 0.584D+00 0.567D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.04D-04 DE=-1.39D-07 OVMax= 1.45D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86492237854 Delta-E= -0.000000042020 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86492237854 IErMin=18 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-06-0.202D-06-0.277D-06-0.173D-04-0.449D-05-0.138D-04 Coeff-Com: 0.181D-03 0.159D-03 0.164D-03-0.248D-03 0.275D-02 0.160D-01 Coeff-Com: -0.965D-03-0.604D-01-0.799D-01 0.115D+00 0.290D+00 0.717D+00 Coeff: -0.293D-06-0.202D-06-0.277D-06-0.173D-04-0.449D-05-0.138D-04 Coeff: 0.181D-03 0.159D-03 0.164D-03-0.248D-03 0.275D-02 0.160D-01 Coeff: -0.965D-03-0.604D-01-0.799D-01 0.115D+00 0.290D+00 0.717D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=4.28D-05 DE=-4.20D-08 OVMax= 5.70D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86492238538 Delta-E= -0.000000006840 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86492238538 IErMin=19 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-07-0.965D-07 0.145D-05-0.480D-05-0.502D-05-0.140D-05 Coeff-Com: 0.885D-04 0.382D-04-0.259D-03-0.892D-03-0.142D-02 0.354D-02 Coeff-Com: 0.148D-01-0.440D-02-0.554D-01-0.256D-01 0.638D-01 0.367D+00 Coeff-Com: 0.639D+00 Coeff: 0.636D-07-0.965D-07 0.145D-05-0.480D-05-0.502D-05-0.140D-05 Coeff: 0.885D-04 0.382D-04-0.259D-03-0.892D-03-0.142D-02 0.354D-02 Coeff: 0.148D-01-0.440D-02-0.554D-01-0.256D-01 0.638D-01 0.367D+00 Coeff: 0.639D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.27D-05 DE=-6.84D-09 OVMax= 1.44D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86492238595 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86492238595 IErMin=20 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-07 0.200D-07 0.161D-06 0.100D-05-0.591D-07-0.184D-05 Coeff-Com: -0.911D-05-0.761D-05-0.691D-04-0.174D-03-0.940D-03-0.151D-02 Coeff-Com: 0.522D-02 0.820D-02-0.840D-02-0.281D-01-0.240D-01 0.280D-01 Coeff-Com: 0.301D+00 0.720D+00 Coeff: -0.634D-07 0.200D-07 0.161D-06 0.100D-05-0.591D-07-0.184D-05 Coeff: -0.911D-05-0.761D-05-0.691D-04-0.174D-03-0.940D-03-0.151D-02 Coeff: 0.522D-02 0.820D-02-0.840D-02-0.281D-01-0.240D-01 0.280D-01 Coeff: 0.301D+00 0.720D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.91D-06 DE=-5.69D-10 OVMax= 8.17D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86492238604 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86492238604 IErMin=20 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-08 0.439D-07 0.455D-06 0.252D-06-0.406D-06-0.954D-05 Coeff-Com: -0.123D-04-0.169D-04 0.105D-04-0.110D-03-0.965D-03 0.147D-03 Coeff-Com: 0.322D-02 0.442D-02-0.765D-02-0.165D-01-0.372D-01 0.108D-01 Coeff-Com: 0.288D+00 0.756D+00 Coeff: 0.410D-08 0.439D-07 0.455D-06 0.252D-06-0.406D-06-0.954D-05 Coeff: -0.123D-04-0.169D-04 0.105D-04-0.110D-03-0.965D-03 0.147D-03 Coeff: 0.322D-02 0.442D-02-0.765D-02-0.165D-01-0.372D-01 0.108D-01 Coeff: 0.288D+00 0.756D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=1.50D-06 DE=-8.41D-11 OVMax= 3.84D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86492238606 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86492238606 IErMin=20 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-08 0.124D-06 0.120D-06 0.195D-06-0.406D-05-0.513D-05 Coeff-Com: 0.424D-05 0.242D-04 0.470D-04-0.176D-03-0.584D-03 0.388D-03 Coeff-Com: 0.275D-02-0.291D-04-0.423D-02-0.185D-01-0.278D-01 0.378D-01 Coeff-Com: 0.333D+00 0.677D+00 Coeff: -0.564D-08 0.124D-06 0.120D-06 0.195D-06-0.406D-05-0.513D-05 Coeff: 0.424D-05 0.242D-04 0.470D-04-0.176D-03-0.584D-03 0.388D-03 Coeff: 0.275D-02-0.291D-04-0.423D-02-0.185D-01-0.278D-01 0.378D-01 Coeff: 0.333D+00 0.677D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.72D-07 DE=-2.50D-11 OVMax= 1.02D-06 Cycle 23 Pass 1 IDiag 1: E= -1268.86492238607 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86492238607 IErMin=20 ErrMin= 6.43D-08 ErrMax= 6.43D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 3.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-07 0.218D-07 0.141D-06-0.369D-06-0.125D-05 0.406D-05 Coeff-Com: 0.159D-04 0.559D-04 0.871D-04-0.420D-03-0.374D-03 0.787D-03 Coeff-Com: 0.151D-02 0.698D-03-0.373D-02-0.182D-01-0.367D-01 0.521D-01 Coeff-Com: 0.419D+00 0.585D+00 Coeff: -0.615D-07 0.218D-07 0.141D-06-0.369D-06-0.125D-05 0.406D-05 Coeff: 0.159D-04 0.559D-04 0.871D-04-0.420D-03-0.374D-03 0.787D-03 Coeff: 0.151D-02 0.698D-03-0.373D-02-0.182D-01-0.367D-01 0.521D-01 Coeff: 0.419D+00 0.585D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=1.96D-07 DE=-9.55D-12 OVMax= 4.69D-07 SCF Done: E(UB+HF-LYP) = -1268.86492239 A.U. after 23 cycles Convg = 0.5246D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245609352240D+02 PE=-6.415629329107D+03 EE= 2.699259510739D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:30:55 2008, MaxMem= 1009254400 cpu: 1308.3 (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= 4349 LenP2D= 18215. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:31:16 2008, MaxMem= 1009254400 cpu: 43.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:31:27 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 11:32:40 2008, MaxMem= 1009254400 cpu: 246.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.37334694D+00 9.25180399D-03 3.07450521D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000469538 0.000160267 0.000216331 2 47 -0.000237094 -0.000852190 0.000710160 3 47 0.000005328 0.000219047 -0.000216335 4 47 0.000271742 0.000049673 -0.000153000 5 47 -0.000166817 0.000228715 -0.000734957 6 47 -0.000168572 0.000083892 -0.000133506 7 47 -0.000156324 0.000159641 0.000285674 8 7 0.000338540 -0.000037125 0.000132046 9 6 -0.000577528 0.000255686 -0.000260699 10 6 0.000418125 -0.000784239 0.000519083 11 6 -0.000033912 0.000555750 -0.000184833 12 6 0.000006851 -0.000079786 -0.000096926 13 6 -0.000165891 0.000003483 -0.000006286 14 1 -0.000001953 -0.000059074 0.000005539 15 1 0.000158510 -0.000050708 0.000033860 16 1 -0.000185870 0.000175098 -0.000118403 17 1 0.000072792 0.000003796 -0.000009133 18 1 -0.000047465 -0.000031929 0.000011383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852190 RMS 0.000296489 Leave Link 716 at Wed Jul 16 11:32:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000699413 RMS 0.000150817 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= 1.33D+00 RLast= 1.45D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00127 0.00248 0.00858 0.01214 0.01771 Eigenvalues --- 0.01919 0.01981 0.02015 0.02140 0.02159 Eigenvalues --- 0.02232 0.02395 0.03296 0.04521 0.06116 Eigenvalues --- 0.06854 0.07048 0.07857 0.08084 0.08600 Eigenvalues --- 0.09188 0.09582 0.10440 0.11930 0.12182 Eigenvalues --- 0.12868 0.15937 0.15997 0.16003 0.16011 Eigenvalues --- 0.16099 0.16505 0.21500 0.22018 0.22398 Eigenvalues --- 0.23332 0.24970 0.30932 0.35013 0.35173 Eigenvalues --- 0.35348 0.35733 0.36353 0.42656 0.43453 Eigenvalues --- 0.46799 0.50016 0.519741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.88291996D-05. Quartic linear search produced a step of 0.47554. Iteration 1 RMS(Cart)= 0.01108992 RMS(Int)= 0.00042560 Iteration 2 RMS(Cart)= 0.00011477 RMS(Int)= 0.00039956 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00039956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32682 -0.00017 0.00048 -0.00161 -0.00091 5.32591 R2 5.34276 -0.00023 -0.00194 -0.00226 -0.00444 5.33832 R3 5.31240 0.00021 -0.00016 0.00352 0.00322 5.31562 R4 4.39728 -0.00003 -0.00377 -0.00114 -0.00490 4.39238 R5 5.30964 0.00026 0.00043 0.00232 0.00267 5.31232 R6 5.41097 0.00005 -0.00543 -0.00034 -0.00611 5.40487 R7 5.40970 -0.00070 -0.00426 -0.00734 -0.01219 5.39751 R8 5.40265 0.00013 -0.00185 0.00099 -0.00094 5.40170 R9 5.32467 -0.00002 -0.00482 -0.00197 -0.00663 5.31805 R10 5.52776 -0.00009 -0.00374 -0.00286 -0.00617 5.52159 R11 5.22250 0.00016 -0.00198 0.00070 -0.00089 5.22161 R12 5.23217 -0.00004 -0.00251 -0.00216 -0.00418 5.22799 R13 5.54231 -0.00022 0.00102 -0.00277 -0.00195 5.54036 R14 2.57133 0.00002 -0.00014 0.00017 0.00002 2.57135 R15 2.57205 0.00001 0.00025 0.00000 0.00026 2.57231 R16 2.65476 -0.00020 -0.00019 -0.00016 -0.00035 2.65441 R17 2.05094 0.00005 0.00005 0.00007 0.00012 2.05106 R18 2.65917 0.00046 0.00010 0.00055 0.00065 2.65982 R19 2.05162 -0.00008 -0.00021 -0.00004 -0.00025 2.05137 R20 2.66104 -0.00009 0.00009 -0.00016 -0.00007 2.66097 R21 2.05314 -0.00001 -0.00001 -0.00001 -0.00002 2.05312 R22 2.65349 0.00008 -0.00023 0.00017 -0.00006 2.65342 R23 2.05134 0.00001 0.00000 0.00002 0.00002 2.05136 R24 2.05118 -0.00002 -0.00001 -0.00003 -0.00004 2.05114 A1 2.08588 0.00011 -0.00095 0.00131 0.00034 2.08622 A2 2.08483 -0.00002 0.00126 -0.00022 0.00104 2.08587 A3 2.11157 -0.00009 -0.00039 -0.00064 -0.00105 2.11052 A4 2.13562 -0.00011 -0.00050 -0.00153 -0.00204 2.13357 A5 2.12855 0.00000 0.00089 0.00066 0.00120 2.12975 A6 2.09004 0.00005 0.00010 0.00041 0.00075 2.09078 A7 3.09063 0.00032 0.00705 0.00640 0.00975 3.10038 A8 2.09263 0.00003 -0.00021 0.00162 0.00123 2.09386 A9 2.01756 0.00015 0.00099 0.00112 0.00185 2.01940 A10 3.03091 0.00038 0.00634 0.00447 0.01092 3.04183 A11 2.08983 0.00001 -0.00017 0.00003 -0.00022 2.08960 A12 2.09195 -0.00004 -0.00027 -0.00045 -0.00083 2.09113 A13 2.07974 -0.00011 0.00069 -0.00051 -0.00005 2.07969 A14 2.13184 0.00019 0.00025 0.00200 0.00150 2.13334 A15 2.07662 -0.00013 -0.00259 -0.00137 -0.00425 2.07236 A16 2.08747 -0.00001 0.00013 0.00021 0.00016 2.08763 A17 2.11064 -0.00010 -0.00022 -0.00048 -0.00071 2.10994 A18 2.10074 0.00011 0.00041 0.00054 0.00095 2.10169 A19 2.07180 -0.00001 -0.00018 -0.00005 -0.00024 2.07156 A20 2.13466 0.00010 0.00028 0.00015 0.00043 2.13509 A21 2.03340 -0.00006 -0.00004 -0.00012 -0.00016 2.03325 A22 2.11510 -0.00004 -0.00024 -0.00002 -0.00026 2.11484 A23 2.07584 -0.00009 -0.00013 -0.00014 -0.00027 2.07557 A24 2.08836 0.00024 -0.00001 0.00092 0.00090 2.08926 A25 2.11898 -0.00015 0.00015 -0.00077 -0.00062 2.11835 A26 2.07357 -0.00001 -0.00005 0.00000 -0.00004 2.07353 A27 2.10552 -0.00005 0.00018 -0.00030 -0.00012 2.10541 A28 2.10409 0.00006 -0.00014 0.00030 0.00016 2.10425 A29 2.07554 -0.00001 0.00008 0.00004 0.00012 2.07566 A30 2.11727 0.00000 -0.00018 -0.00003 -0.00021 2.11706 A31 2.09038 0.00001 0.00010 -0.00001 0.00009 2.09047 A32 2.13495 0.00002 0.00000 0.00002 0.00001 2.13496 A33 2.03302 -0.00004 -0.00014 -0.00015 -0.00029 2.03273 A34 2.11521 0.00002 0.00014 0.00014 0.00028 2.11549 A35 3.14545 -0.00004 -0.00053 -0.00093 -0.00129 3.14416 A36 3.09063 0.00038 -0.00051 0.00254 0.00224 3.09287 A37 3.12638 0.00008 0.00110 0.00102 0.00213 3.12851 A38 3.23418 -0.00037 -0.00178 -0.00130 -0.00321 3.23097 D1 1.57777 0.00033 0.01622 0.01062 0.02697 1.60474 D2 -1.55196 0.00025 0.01421 0.00589 0.02025 -1.53171 D3 -1.52925 -0.00023 -0.00431 0.00574 0.00119 -1.52806 D4 1.62420 -0.00032 -0.00633 0.00101 -0.00553 1.61867 D5 -0.07608 0.00012 -0.01034 0.01848 0.00831 -0.06777 D6 3.11092 0.00005 -0.00808 0.00724 -0.00075 3.11017 D7 0.15563 -0.00007 0.01389 -0.01220 0.00169 0.15732 D8 -3.03208 0.00001 0.01162 -0.00076 0.01093 -3.02114 D9 1.61851 0.00008 0.00611 0.01657 0.02277 1.64128 D10 -1.51990 0.00005 0.00524 0.01272 0.01804 -1.50185 D11 -1.47699 0.00000 0.00842 0.00510 0.01355 -1.46345 D12 1.66779 -0.00003 0.00755 0.00126 0.00882 1.67661 D13 0.01590 -0.00013 0.01873 -0.01614 0.00242 0.01832 D14 -0.04055 0.00009 -0.03179 0.00739 -0.02445 -0.06500 D15 0.12016 -0.00005 0.03523 -0.00123 0.03403 0.15419 D16 -0.17814 0.00005 -0.02581 0.00369 -0.02217 -0.20030 D17 -3.14149 0.00006 -0.00171 -0.00002 -0.00174 3.13996 D18 0.00606 -0.00006 -0.00172 -0.00277 -0.00449 0.00158 D19 -0.00304 0.00010 -0.00085 0.00376 0.00291 -0.00012 D20 -3.13866 -0.00002 -0.00086 0.00102 0.00016 -3.13850 D21 -3.14023 -0.00005 0.00266 -0.00089 0.00178 -3.13845 D22 0.00163 -0.00001 0.00182 0.00176 0.00358 0.00521 D23 0.00448 -0.00008 0.00181 -0.00465 -0.00285 0.00163 D24 -3.13685 -0.00005 0.00097 -0.00201 -0.00104 -3.13789 D25 0.00071 -0.00007 -0.00043 -0.00151 -0.00194 -0.00123 D26 3.13844 0.00003 0.00035 0.00027 0.00062 3.13906 D27 3.13606 0.00005 -0.00043 0.00137 0.00094 3.13700 D28 -0.00939 0.00016 0.00035 0.00314 0.00350 -0.00589 D29 0.00026 0.00003 0.00079 0.00005 0.00083 0.00109 D30 -3.14121 0.00003 0.00085 0.00002 0.00086 -3.14035 D31 -3.13741 -0.00008 -0.00001 -0.00177 -0.00177 -3.13918 D32 0.00431 -0.00008 0.00005 -0.00179 -0.00174 0.00257 D33 0.00109 -0.00002 0.00011 -0.00087 -0.00077 0.00032 D34 -3.14085 -0.00003 -0.00012 -0.00064 -0.00075 3.14159 D35 -3.14063 -0.00002 0.00005 -0.00085 -0.00080 -3.14143 D36 0.00063 -0.00003 -0.00018 -0.00061 -0.00078 -0.00016 D37 -0.00354 0.00004 -0.00144 0.00325 0.00181 -0.00173 D38 3.13777 0.00001 -0.00057 0.00048 -0.00008 3.13769 D39 3.13838 0.00005 -0.00123 0.00302 0.00179 3.14017 D40 -0.00349 0.00002 -0.00035 0.00025 -0.00010 -0.00358 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.050267 0.001800 NO RMS Displacement 0.011115 0.001200 NO Predicted change in Energy=-2.319132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:33:02 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 0.025504 -0.028079 -0.004791 2 47 0 0.018072 -0.100288 2.812626 3 47 0 2.461211 -0.131079 1.422402 4 47 0 2.430341 -0.254454 4.341533 5 47 0 0.003232 -0.312453 5.660936 6 47 0 -2.409122 -0.105982 4.322421 7 47 0 -2.408975 -0.210904 1.392464 8 7 0 0.062883 0.133293 -2.323227 9 6 0 -0.009834 -0.979964 -3.102251 10 6 0 0.008269 -0.917487 -4.505397 11 6 0 0.103496 0.340462 -5.129572 12 6 0 0.178696 1.493334 -4.324562 13 6 0 0.156557 1.349157 -2.928029 14 1 0 0.118607 0.421147 -6.212931 15 1 0 -0.086498 -1.930068 -2.583155 16 1 0 -0.049743 -1.833230 -5.085436 17 1 0 0.253195 2.483519 -4.763160 18 1 0 0.216035 2.212219 -2.272505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.818352 0.000000 3 Ag 2.824917 2.811156 0.000000 4 Ag 4.972425 2.860133 2.921900 0.000000 5 Ag 5.672902 2.856239 4.903032 2.763158 0.000000 6 Ag 4.965706 2.858459 5.668411 4.841778 2.766534 7 Ag 2.812906 2.814188 4.870933 5.667264 4.903969 8 N 2.324346 5.141357 4.455514 7.083377 7.996818 9 C 3.240616 5.979998 5.224860 7.867066 8.788583 10 C 4.587679 7.363517 6.463294 9.196424 10.184322 11 C 5.138608 7.954877 6.979222 9.770873 10.810708 12 C 4.582422 7.314704 6.393449 9.122821 10.148981 13 C 3.234080 5.922431 5.140893 7.783841 8.749558 14 H 6.225068 9.041166 8.005689 10.825768 11.897067 15 H 3.205942 5.698551 5.076580 7.556021 8.401771 16 H 5.392327 8.086227 7.180123 9.874770 10.853574 17 H 5.385355 8.007739 7.069133 9.753558 10.795449 18 H 3.193395 5.589762 4.917744 7.398184 8.328190 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931834 0.000000 8 N 7.094554 4.476038 0.000000 9 C 7.851508 5.152649 1.360702 0.000000 10 C 9.188726 6.413041 2.422600 1.404653 0.000000 11 C 9.790441 7.010954 2.814275 2.422065 1.407515 12 C 9.166511 6.502681 2.422492 2.765284 2.423594 13 C 7.827462 5.261407 1.361207 2.341547 2.765457 14 H 10.847162 8.039291 3.900739 3.414080 2.172507 15 H 7.510582 4.914771 2.085026 1.085373 2.174699 16 H 9.851793 7.082451 3.392595 2.159324 1.085540 17 H 9.815356 7.227640 3.393089 3.850133 3.419543 18 H 7.467165 5.118028 2.085177 3.305984 3.850199 11 12 13 14 15 11 C 0.000000 12 C 1.408123 0.000000 13 C 2.422204 1.404130 0.000000 14 H 1.086465 2.172357 3.413682 0.000000 15 H 3.416964 3.850001 3.306256 4.329614 0.000000 16 H 2.179534 3.420109 3.850266 2.526224 2.504424 17 H 2.179303 1.085534 2.159589 2.524545 4.934325 18 H 3.417451 2.174655 1.085415 4.329478 4.164921 16 17 18 16 H 0.000000 17 H 4.339350 0.000000 18 H 4.934458 2.505662 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 -2.110118 -0.018863 -0.014954 2 47 0 0.707359 -0.000214 0.052738 3 47 0 -0.702386 2.430196 -0.038507 4 47 0 2.219432 2.426541 -0.016950 5 47 0 3.562700 0.011863 -0.017844 6 47 0 2.238183 -2.413442 0.113534 7 47 0 -0.682837 -2.439708 -0.136681 8 7 0 -4.433952 -0.003351 0.031277 9 6 0 -5.156088 -0.078809 -1.119521 10 6 0 -6.560714 -0.073800 -1.126701 11 6 0 -7.247376 0.010748 0.099042 12 6 0 -6.501275 0.088771 1.290704 13 6 0 -5.099164 0.079988 1.215942 14 1 0 -8.333497 0.015621 0.125909 15 1 0 -4.589813 -0.146970 -2.042950 16 1 0 -7.094051 -0.133510 -2.070301 17 1 0 -6.989122 0.155346 2.258153 18 1 0 -4.487839 0.142063 2.110679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1935939 0.0856371 0.0606590 Leave Link 202 at Wed Jul 16 11:33:13 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 1823.9110479982 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 11:33:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4349 LenP2D= 18218. 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 11:33:40 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:33:51 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= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10071.0666178178 Leave Link 401 at Wed Jul 16 11:34:11 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= -1268.86455603603 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86455603603 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 5.36D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-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=1.99D-04 MaxDP=5.01D-03 OVMax= 6.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86464712270 Delta-E= -0.000091086673 Rises=F Damp=T DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86464712270 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.337D+01 0.437D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D+01 0.432D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=4.30D-03 DE=-9.11D-05 OVMax= 9.56D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86495286823 Delta-E= -0.000305745528 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86495286823 IErMin= 3 ErrMin= 4.17D-05 ErrMax= 4.17D-05 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 3.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+01 0.190D+01 0.571D+00 Coeff: -0.147D+01 0.190D+01 0.571D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=2.69D-04 DE=-3.06D-04 OVMax= 6.97D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86495368229 Delta-E= -0.000000814066 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86495368229 IErMin= 4 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D+00 0.357D+00 0.318D+00 0.603D+00 Coeff: -0.278D+00 0.357D+00 0.318D+00 0.603D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=9.45D-05 DE=-8.14D-07 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86495384822 Delta-E= -0.000000165930 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86495384822 IErMin= 5 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.287D-01 0.134D+00 0.361D+00 0.500D+00 Coeff: -0.233D-01 0.287D-01 0.134D+00 0.361D+00 0.500D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=4.95D-05 DE=-1.66D-07 OVMax= 1.38D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86495387974 Delta-E= -0.000000031520 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86495387974 IErMin= 6 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.348D-01 0.306D-01 0.116D+00 0.284D+00 0.577D+00 Coeff: 0.265D-01-0.348D-01 0.306D-01 0.116D+00 0.284D+00 0.577D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=2.08D-05 DE=-3.15D-08 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86495388411 Delta-E= -0.000000004365 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86495388411 IErMin= 7 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-01-0.288D-01-0.476D-02 0.635D-02 0.918D-01 0.385D+00 Coeff-Com: 0.528D+00 Coeff: 0.222D-01-0.288D-01-0.476D-02 0.635D-02 0.918D-01 0.385D+00 Coeff: 0.528D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.30D-05 DE=-4.37D-09 OVMax= 9.58D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86495388627 Delta-E= -0.000000002160 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86495388627 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-02-0.102D-01-0.686D-02-0.148D-01 0.942D-02 0.125D+00 Coeff-Com: 0.269D+00 0.621D+00 Coeff: 0.788D-02-0.102D-01-0.686D-02-0.148D-01 0.942D-02 0.125D+00 Coeff: 0.269D+00 0.621D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.05D-05 DE=-2.16D-09 OVMax= 7.83D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86495388708 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86495388708 IErMin= 9 ErrMin= 8.67D-07 ErrMax= 8.67D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.131D-01 0.424D-03-0.107D-01-0.503D-01-0.167D+00 Coeff-Com: -0.217D+00 0.220D+00 0.122D+01 Coeff: -0.101D-01 0.131D-01 0.424D-03-0.107D-01-0.503D-01-0.167D+00 Coeff: -0.217D+00 0.220D+00 0.122D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=1.98D-05 DE=-8.13D-10 OVMax= 1.44D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86495388793 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86495388793 IErMin=10 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.946D-02 0.165D-02-0.304D-02-0.291D-01-0.118D+00 Coeff-Com: -0.189D+00-0.552D-01 0.701D+00 0.690D+00 Coeff: -0.728D-02 0.946D-02 0.165D-02-0.304D-02-0.291D-01-0.118D+00 Coeff: -0.189D+00-0.552D-01 0.701D+00 0.690D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=7.55D-06 DE=-8.45D-10 OVMax= 5.75D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86495388806 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86495388806 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.687D-03 0.386D-03 0.188D-02 0.615D-02 0.129D-01 Coeff-Com: -0.248D-02-0.955D-01-0.110D+00 0.271D+00 0.916D+00 Coeff: 0.522D-03-0.687D-03 0.386D-03 0.188D-02 0.615D-02 0.129D-01 Coeff: -0.248D-02-0.955D-01-0.110D+00 0.271D+00 0.916D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.00D-06 DE=-1.32D-10 OVMax= 3.00D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86495388809 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86495388809 IErMin=12 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 7.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.275D-02-0.237D-03 0.178D-02 0.109D-01 0.371D-01 Coeff-Com: 0.468D-01-0.424D-01-0.238D+00-0.151D-01 0.478D+00 0.723D+00 Coeff: 0.212D-02-0.275D-02-0.237D-03 0.178D-02 0.109D-01 0.371D-01 Coeff: 0.468D-01-0.424D-01-0.238D+00-0.151D-01 0.478D+00 0.723D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=1.61D-06 DE=-3.14D-11 OVMax= 1.20D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86495388810 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86495388810 IErMin=13 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-03-0.110D-02-0.207D-03 0.452D-03 0.384D-02 0.147D-01 Coeff-Com: 0.202D-01-0.579D-02-0.823D-01-0.473D-01 0.355D-01 0.296D+00 Coeff-Com: 0.765D+00 Coeff: 0.850D-03-0.110D-02-0.207D-03 0.452D-03 0.384D-02 0.147D-01 Coeff: 0.202D-01-0.579D-02-0.823D-01-0.473D-01 0.355D-01 0.296D+00 Coeff: 0.765D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=3.96D-07 DE=-6.37D-12 OVMax= 3.76D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86495388811 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.93D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86495388811 IErMin=14 ErrMin= 9.93D-09 ErrMax= 9.93D-09 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-05-0.104D-04-0.613D-04-0.169D-03-0.274D-03-0.531D-04 Coeff-Com: 0.102D-02 0.732D-02 0.739D-02-0.254D-01-0.883D-01 0.132D-02 Coeff-Com: 0.472D+00 0.625D+00 Coeff: 0.890D-05-0.104D-04-0.613D-04-0.169D-03-0.274D-03-0.531D-04 Coeff: 0.102D-02 0.732D-02 0.739D-02-0.254D-01-0.883D-01 0.132D-02 Coeff: 0.472D+00 0.625D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.68D-07 DE=-9.09D-12 OVMax= 1.08D-06 SCF Done: E(UB+HF-LYP) = -1268.86495389 A.U. after 14 cycles Convg = 0.4386D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245605962594D+02 PE=-6.417557753291D+03 EE= 2.700221155145D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:37:57 2008, MaxMem= 1009254400 cpu: 856.0 (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= 4349 LenP2D= 18218. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:38:19 2008, MaxMem= 1009254400 cpu: 42.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 11:38:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:39:42 2008, MaxMem= 1009254400 cpu: 246.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.37218369D+00 4.22997550D-03 3.32530552D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000311985 0.000209854 0.000346029 2 47 -0.000125981 -0.000702075 0.000451434 3 47 0.000076771 0.000186863 -0.000240945 4 47 0.000395884 -0.000025129 -0.000038552 5 47 -0.000076402 0.000251800 -0.000342976 6 47 -0.000355085 0.000025430 -0.000144743 7 47 -0.000202909 0.000120786 0.000137007 8 7 0.000014290 0.000090871 -0.000180238 9 6 -0.000212200 0.000020728 -0.000139438 10 6 0.000165088 -0.000324605 0.000293011 11 6 0.000006349 0.000310148 -0.000053274 12 6 -0.000061871 -0.000050336 -0.000140742 13 6 0.000079345 -0.000113876 0.000111441 14 1 0.000024212 -0.000050410 0.000000705 15 1 0.000086178 -0.000009096 0.000024909 16 1 -0.000114835 0.000057755 -0.000091471 17 1 0.000030966 0.000010975 0.000010611 18 1 -0.000041785 -0.000009682 -0.000002767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702075 RMS 0.000200042 Leave Link 716 at Wed Jul 16 11:39:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000458128 RMS 0.000119566 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= 1.36D+00 RLast= 7.37D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00160 0.00270 0.00374 0.01205 0.01702 Eigenvalues --- 0.01869 0.01947 0.02011 0.02142 0.02181 Eigenvalues --- 0.02243 0.02378 0.03245 0.03564 0.06169 Eigenvalues --- 0.06664 0.07044 0.07828 0.08100 0.08519 Eigenvalues --- 0.09113 0.09581 0.10435 0.11489 0.12387 Eigenvalues --- 0.12801 0.15552 0.15999 0.16005 0.16013 Eigenvalues --- 0.16039 0.16383 0.21582 0.22024 0.22383 Eigenvalues --- 0.23385 0.24952 0.30966 0.35012 0.35171 Eigenvalues --- 0.35348 0.35690 0.36351 0.42648 0.43487 Eigenvalues --- 0.46616 0.49857 0.520941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.30890960D-05. Quartic linear search produced a step of 0.73146. Iteration 1 RMS(Cart)= 0.01343282 RMS(Int)= 0.00164365 Iteration 2 RMS(Cart)= 0.00056313 RMS(Int)= 0.00153439 Iteration 3 RMS(Cart)= 0.00002595 RMS(Int)= 0.00153424 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00153424 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00153424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32591 -0.00012 -0.00066 -0.00176 -0.00136 5.32456 R2 5.33832 -0.00013 -0.00325 -0.00179 -0.00629 5.33203 R3 5.31562 0.00015 0.00236 0.00407 0.00549 5.32111 R4 4.39238 0.00016 -0.00359 0.00078 -0.00280 4.38958 R5 5.31232 0.00024 0.00196 0.00282 0.00488 5.31719 R6 5.40487 0.00014 -0.00447 0.00205 -0.00349 5.40137 R7 5.39751 -0.00046 -0.00891 -0.00724 -0.01724 5.38027 R8 5.40170 0.00019 -0.00069 0.00239 0.00172 5.40342 R9 5.31805 0.00008 -0.00485 -0.00092 -0.00461 5.31344 R10 5.52159 0.00001 -0.00452 -0.00192 -0.00535 5.51624 R11 5.22161 0.00023 -0.00065 0.00198 0.00231 5.22392 R12 5.22799 0.00014 -0.00306 -0.00075 -0.00260 5.22539 R13 5.54036 -0.00016 -0.00142 -0.00305 -0.00565 5.53472 R14 2.57135 0.00006 0.00002 0.00009 0.00011 2.57146 R15 2.57231 -0.00010 0.00019 -0.00018 0.00001 2.57232 R16 2.65441 -0.00010 -0.00026 -0.00050 -0.00076 2.65365 R17 2.05106 0.00001 0.00009 0.00007 0.00015 2.05121 R18 2.65982 0.00022 0.00048 0.00065 0.00113 2.66094 R19 2.05137 0.00001 -0.00018 -0.00021 -0.00040 2.05098 R20 2.66097 -0.00008 -0.00005 -0.00020 -0.00025 2.66071 R21 2.05312 0.00000 -0.00002 -0.00002 -0.00003 2.05309 R22 2.65342 0.00008 -0.00005 0.00014 0.00010 2.65352 R23 2.05136 0.00001 0.00001 0.00003 0.00004 2.05140 R24 2.05114 -0.00001 -0.00003 -0.00004 -0.00007 2.05107 A1 2.08622 0.00011 0.00025 0.00238 0.00236 2.08857 A2 2.08587 -0.00001 0.00076 -0.00068 0.00001 2.08588 A3 2.11052 -0.00010 -0.00077 -0.00097 -0.00181 2.10871 A4 2.13357 -0.00008 -0.00149 -0.00180 -0.00347 2.13010 A5 2.12975 -0.00004 0.00088 0.00049 0.00053 2.13028 A6 2.09078 0.00005 0.00055 0.00080 0.00184 2.09262 A7 3.10038 0.00019 0.00714 0.00533 -0.00204 3.09834 A8 2.09386 0.00002 0.00090 0.00252 0.00203 2.09589 A9 2.01940 0.00013 0.00135 0.00137 0.00332 2.02272 A10 3.04183 0.00032 0.00799 0.00410 0.01107 3.05290 A11 2.08960 0.00002 -0.00016 0.00045 0.00019 2.08979 A12 2.09113 -0.00003 -0.00060 -0.00043 -0.00118 2.08995 A13 2.07969 -0.00010 -0.00003 -0.00063 -0.00115 2.07854 A14 2.13334 0.00014 0.00110 0.00263 0.00328 2.13662 A15 2.07236 -0.00009 -0.00311 -0.00094 -0.00412 2.06824 A16 2.08763 -0.00002 0.00011 0.00037 0.00070 2.08833 A17 2.10994 -0.00007 -0.00052 -0.00043 -0.00094 2.10899 A18 2.10169 0.00004 0.00069 0.00043 0.00112 2.10281 A19 2.07156 0.00002 -0.00018 0.00000 -0.00018 2.07138 A20 2.13509 0.00001 0.00032 0.00018 0.00049 2.13559 A21 2.03325 -0.00002 -0.00011 -0.00019 -0.00031 2.03294 A22 2.11484 0.00002 -0.00019 0.00002 -0.00018 2.11466 A23 2.07557 -0.00003 -0.00020 -0.00019 -0.00039 2.07517 A24 2.08926 0.00012 0.00066 0.00092 0.00157 2.09084 A25 2.11835 -0.00009 -0.00046 -0.00072 -0.00118 2.11717 A26 2.07353 0.00000 -0.00003 0.00007 0.00004 2.07357 A27 2.10541 -0.00005 -0.00008 -0.00037 -0.00046 2.10495 A28 2.10425 0.00005 0.00012 0.00030 0.00042 2.10467 A29 2.07566 -0.00002 0.00009 -0.00009 0.00000 2.07566 A30 2.11706 0.00003 -0.00015 0.00011 -0.00004 2.11701 A31 2.09047 0.00000 0.00007 -0.00002 0.00004 2.09051 A32 2.13496 0.00002 0.00001 0.00003 0.00004 2.13500 A33 2.03273 -0.00001 -0.00021 -0.00011 -0.00033 2.03240 A34 2.11549 0.00000 0.00020 0.00008 0.00029 2.11578 A35 3.14416 -0.00002 -0.00094 -0.00086 -0.00141 3.14276 A36 3.09287 0.00037 0.00164 0.00510 0.00558 3.09845 A37 3.12851 0.00007 0.00155 0.00120 0.00269 3.13120 A38 3.23097 -0.00035 -0.00235 -0.00183 -0.00311 3.22785 D1 1.60474 0.00027 0.01973 -0.00030 0.01845 1.62319 D2 -1.53171 0.00023 0.01481 0.00049 0.01437 -1.51734 D3 -1.52806 -0.00022 0.00087 -0.00221 0.00000 -1.52807 D4 1.61867 -0.00026 -0.00405 -0.00142 -0.00408 1.61459 D5 -0.06777 0.00009 0.00608 0.04275 0.04777 -0.02000 D6 3.11017 0.00005 -0.00055 0.01988 0.01891 3.12908 D7 0.15732 -0.00003 0.00124 -0.02642 -0.02491 0.13241 D8 -3.02114 0.00001 0.00800 -0.00321 0.00437 -3.01677 D9 1.64128 0.00005 0.01665 0.01835 0.03445 1.67573 D10 -1.50185 0.00005 0.01320 0.01987 0.03249 -1.46936 D11 -1.46345 0.00001 0.00991 -0.00492 0.00516 -1.45828 D12 1.67661 0.00001 0.00645 -0.00340 0.00321 1.67981 D13 0.01832 -0.00015 0.00177 -0.04389 -0.04110 -0.02277 D14 -0.06500 0.00015 -0.01788 0.02867 0.01074 -0.05426 D15 0.15419 -0.00010 0.02489 -0.01241 0.01167 0.16586 D16 -0.20030 0.00005 -0.01621 0.01105 -0.00449 -0.20479 D17 3.13996 0.00002 -0.00127 0.00031 -0.00097 3.13899 D18 0.00158 -0.00002 -0.00328 -0.00135 -0.00464 -0.00306 D19 -0.00012 0.00002 0.00213 -0.00118 0.00096 0.00083 D20 -3.13850 -0.00003 0.00012 -0.00284 -0.00271 -3.14122 D21 -3.13845 -0.00001 0.00130 0.00060 0.00191 -3.13654 D22 0.00521 -0.00003 0.00262 -0.00165 0.00099 0.00620 D23 0.00163 -0.00001 -0.00208 0.00208 -0.00001 0.00163 D24 -3.13789 -0.00002 -0.00076 -0.00016 -0.00093 -3.13882 D25 -0.00123 -0.00001 -0.00142 0.00010 -0.00133 -0.00256 D26 3.13906 0.00003 0.00045 0.00275 0.00321 -3.14092 D27 3.13700 0.00003 0.00069 0.00183 0.00251 3.13951 D28 -0.00589 0.00008 0.00256 0.00449 0.00705 0.00115 D29 0.00109 0.00000 0.00061 0.00013 0.00073 0.00182 D30 -3.14035 0.00000 0.00063 0.00014 0.00077 -3.13958 D31 -3.13918 -0.00005 -0.00130 -0.00258 -0.00387 3.14013 D32 0.00257 -0.00005 -0.00127 -0.00257 -0.00384 -0.00127 D33 0.00032 0.00001 -0.00056 0.00071 0.00015 0.00047 D34 3.14159 -0.00001 -0.00055 -0.00031 -0.00085 3.14074 D35 -3.14143 0.00001 -0.00059 0.00071 0.00012 -3.14131 D36 -0.00016 -0.00001 -0.00057 -0.00031 -0.00089 -0.00104 D37 -0.00173 -0.00001 0.00132 -0.00187 -0.00054 -0.00227 D38 3.13769 0.00001 -0.00006 0.00048 0.00043 3.13812 D39 3.14017 0.00001 0.00131 -0.00086 0.00045 3.14063 D40 -0.00358 0.00002 -0.00007 0.00149 0.00142 -0.00217 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.104950 0.001800 NO RMS Displacement 0.013236 0.001200 NO Predicted change in Energy=-2.271476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:40:04 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 0.030849 -0.035778 -0.004777 2 47 0 0.016710 -0.117401 2.811640 3 47 0 2.463876 -0.075542 1.423569 4 47 0 2.430138 -0.251984 4.337104 5 47 0 -0.000852 -0.322541 5.651301 6 47 0 -2.413643 -0.105887 4.318040 7 47 0 -2.407914 -0.215575 1.391253 8 7 0 0.066589 0.130027 -2.321440 9 6 0 -0.015526 -0.981809 -3.101660 10 6 0 0.000026 -0.918487 -4.504397 11 6 0 0.101139 0.340111 -5.127682 12 6 0 0.185394 1.491518 -4.321707 13 6 0 0.166340 1.345919 -2.925225 14 1 0 0.113748 0.421443 -6.211007 15 1 0 -0.094177 -1.932168 -2.583163 16 1 0 -0.068530 -1.832069 -5.086297 17 1 0 0.265421 2.481661 -4.759478 18 1 0 0.232337 2.207706 -2.268705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.817635 0.000000 3 Ag 2.821591 2.813737 0.000000 4 Ag 4.965406 2.858284 2.919067 0.000000 5 Ag 5.663431 2.847115 4.899960 2.764381 0.000000 6 Ag 4.966608 2.859369 5.671779 4.846022 2.765155 7 Ag 2.815811 2.811750 4.873909 5.664460 4.894220 8 N 2.322864 5.139282 4.451330 7.075910 7.985860 9 C 3.238489 5.976232 5.238936 7.864421 8.777765 10 C 4.585489 7.359783 6.474712 9.193574 10.173168 11 C 5.137158 7.952941 6.976689 9.765090 10.799814 12 C 4.581747 7.314487 6.376156 9.113380 10.138362 13 C 3.233645 5.922441 5.119691 7.772998 8.738907 14 H 6.223601 9.039243 8.003552 10.820434 11.886168 15 H 3.203124 5.692940 5.103391 7.555480 8.390828 16 H 5.390583 8.082373 7.202557 9.876259 10.843397 17 H 5.385138 8.008671 7.042909 9.742003 10.785118 18 H 3.193617 5.591290 4.881175 7.383570 8.317633 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928846 0.000000 8 N 7.091537 4.475120 0.000000 9 C 7.846664 5.147514 1.360759 0.000000 10 C 9.182674 6.407102 2.422625 1.404252 0.000000 11 C 9.784922 7.007186 2.814307 2.421952 1.408111 12 C 9.162528 6.502102 2.422570 2.765182 2.424017 13 C 7.824892 5.262797 1.361213 2.341479 2.765679 14 H 10.840969 8.034857 3.900754 3.413776 2.172754 15 H 7.506119 4.908773 2.084945 1.085453 2.174297 16 H 9.844837 7.074209 3.393010 2.159754 1.085330 17 H 9.811938 7.228645 3.393191 3.850054 3.420015 18 H 7.465864 5.122354 2.084946 3.305791 3.850372 11 12 13 14 15 11 C 0.000000 12 C 1.407989 0.000000 13 C 2.422131 1.404182 0.000000 14 H 1.086447 2.172474 3.413764 0.000000 15 H 3.417014 3.849978 3.306166 4.329431 0.000000 16 H 2.179189 3.419840 3.850326 2.525176 2.505266 17 H 2.179173 1.085555 2.159679 2.524764 4.934324 18 H 3.417436 2.174844 1.085380 4.329727 4.164619 16 17 18 16 H 0.000000 17 H 4.338963 0.000000 18 H 4.934483 2.506012 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 -2.107368 -0.016055 -0.026513 2 47 0 0.709568 -0.000337 0.034245 3 47 0 -0.704515 2.431968 -0.002824 4 47 0 2.214407 2.428837 -0.031788 5 47 0 3.555995 0.011830 -0.027168 6 47 0 2.238948 -2.414403 0.130534 7 47 0 -0.678453 -2.440294 -0.126833 8 7 0 -4.429697 -0.004575 0.021962 9 6 0 -5.151827 -0.098417 -1.127555 10 6 0 -6.556058 -0.097667 -1.135206 11 6 0 -7.243178 0.000617 0.089940 12 6 0 -6.497350 0.096995 1.280269 13 6 0 -5.095171 0.092426 1.205446 14 1 0 -8.329302 0.001894 0.116415 15 1 0 -4.585168 -0.174421 -2.050230 16 1 0 -7.090294 -0.175226 -2.076757 17 1 0 -6.985416 0.175359 2.246748 18 1 0 -4.483771 0.168066 2.099044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1933840 0.0858180 0.0607255 Leave Link 202 at Wed Jul 16 11:40:15 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 1824.7132008667 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 11:40:26 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= 4350 LenP2D= 18221. 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 11:40:42 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:40:53 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= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10070.0792454070 Leave Link 401 at Wed Jul 16 11:41:13 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= -1268.86457924801 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86457924801 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-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=2.98D-04 MaxDP=7.26D-03 OVMax= 6.61D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86467313647 Delta-E= -0.000093888464 Rises=F Damp=T DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86467313647 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.336D+01 0.436D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.331D+01 0.431D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=5.73D-03 DE=-9.39D-05 OVMax= 1.76D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86498799308 Delta-E= -0.000314856608 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86498799308 IErMin= 3 ErrMin= 9.99D-05 ErrMax= 9.99D-05 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 3.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+01 0.200D+01 0.547D+00 Coeff: -0.155D+01 0.200D+01 0.547D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=3.20D-04 DE=-3.15D-04 OVMax= 7.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86498912045 Delta-E= -0.000001127375 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86498912045 IErMin= 4 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 3.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D+00 0.388D+00 0.316D+00 0.598D+00 Coeff: -0.302D+00 0.388D+00 0.316D+00 0.598D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=1.41D-04 DE=-1.13D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86498934965 Delta-E= -0.000000229194 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86498934965 IErMin= 5 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 9.45D-08 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.332D-03 0.120D+00 0.337D+00 0.545D+00 Coeff: -0.137D-02 0.332D-03 0.120D+00 0.337D+00 0.545D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.95D-05 DE=-2.29D-07 OVMax= 1.49D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86498938506 Delta-E= -0.000000035410 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86498938506 IErMin= 6 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 9.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-01-0.461D-01 0.272D-01 0.109D+00 0.288D+00 0.587D+00 Coeff: 0.352D-01-0.461D-01 0.272D-01 0.109D+00 0.288D+00 0.587D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.96D-05 DE=-3.54D-08 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86498938912 Delta-E= -0.000000004061 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86498938912 IErMin= 7 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-01-0.318D-01-0.696D-02 0.242D-03 0.759D-01 0.404D+00 Coeff-Com: 0.534D+00 Coeff: 0.245D-01-0.318D-01-0.696D-02 0.242D-03 0.759D-01 0.404D+00 Coeff: 0.534D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=1.06D-05 DE=-4.06D-09 OVMax= 8.35D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86498939117 Delta-E= -0.000000002056 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86498939117 IErMin= 8 ErrMin= 7.35D-07 ErrMax= 7.35D-07 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-02-0.949D-02-0.829D-02-0.189D-01-0.675D-02 0.126D+00 Coeff-Com: 0.296D+00 0.614D+00 Coeff: 0.737D-02-0.949D-02-0.829D-02-0.189D-01-0.675D-02 0.126D+00 Coeff: 0.296D+00 0.614D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=7.29D-06 DE=-2.06D-09 OVMax= 6.08D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86498939175 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86498939175 IErMin= 9 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 9.16D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.848D-02-0.659D-03-0.896D-02-0.338D-01-0.951D-01 Coeff-Com: -0.764D-01 0.258D+00 0.955D+00 Coeff: -0.650D-02 0.848D-02-0.659D-03-0.896D-02-0.338D-01-0.951D-01 Coeff: -0.764D-01 0.258D+00 0.955D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=9.97D-06 DE=-5.78D-10 OVMax= 7.78D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86498939213 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86498939213 IErMin=10 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 9.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.572D-02 0.934D-03-0.176D-02-0.153D-01-0.653D-01 Coeff-Com: -0.939D-01-0.240D-02 0.502D+00 0.675D+00 Coeff: -0.440D-02 0.572D-02 0.934D-03-0.176D-02-0.153D-01-0.653D-01 Coeff: -0.939D-01-0.240D-02 0.502D+00 0.675D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=4.65D-06 DE=-3.78D-10 OVMax= 3.39D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86498939221 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86498939221 IErMin=11 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.109D-02 0.505D-03 0.222D-02 0.741D-02 0.158D-01 Coeff-Com: -0.482D-02-0.104D+00-0.156D+00 0.247D+00 0.992D+00 Coeff: 0.829D-03-0.109D-02 0.505D-03 0.222D-02 0.741D-02 0.158D-01 Coeff: -0.482D-02-0.104D+00-0.156D+00 0.247D+00 0.992D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=3.78D-06 DE=-8.23D-11 OVMax= 3.11D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86498939225 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86498939225 IErMin=12 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 7.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.311D-02-0.794D-04 0.219D-02 0.119D-01 0.391D-01 Coeff-Com: 0.351D-01-0.765D-01-0.311D+00-0.912D-01 0.675D+00 0.716D+00 Coeff: 0.239D-02-0.311D-02-0.794D-04 0.219D-02 0.119D-01 0.391D-01 Coeff: 0.351D-01-0.765D-01-0.311D+00-0.912D-01 0.675D+00 0.716D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=3.01D-06 DE=-3.96D-11 OVMax= 1.98D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86498939227 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86498939227 IErMin=13 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.181D-02-0.181D-03 0.920D-03 0.620D-02 0.226D-01 Coeff-Com: 0.236D-01-0.307D-01-0.170D+00-0.109D+00 0.202D+00 0.444D+00 Coeff-Com: 0.610D+00 Coeff: 0.139D-02-0.181D-02-0.181D-03 0.920D-03 0.620D-02 0.226D-01 Coeff: 0.236D-01-0.307D-01-0.170D+00-0.109D+00 0.202D+00 0.444D+00 Coeff: 0.610D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=9.15D-07 DE=-1.64D-11 OVMax= 7.29D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86498939229 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86498939229 IErMin=14 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.422D-04-0.844D-04-0.188D-03-0.173D-03 0.625D-03 Coeff-Com: 0.177D-02 0.556D-02 0.421D-02-0.297D-01-0.933D-01 0.351D-01 Coeff-Com: 0.333D+00 0.743D+00 Coeff: 0.335D-04-0.422D-04-0.844D-04-0.188D-03-0.173D-03 0.625D-03 Coeff: 0.177D-02 0.556D-02 0.421D-02-0.297D-01-0.933D-01 0.351D-01 Coeff: 0.333D+00 0.743D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=4.11D-07 DE=-2.36D-11 OVMax= 2.72D-06 SCF Done: E(UB+HF-LYP) = -1268.86498939 A.U. after 14 cycles Convg = 0.9693D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245605718319D+02 PE=-6.419159116402D+03 EE= 2.701020354311D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:44:59 2008, MaxMem= 1009254400 cpu: 854.5 (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= 4350 LenP2D= 18221. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:45:20 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 11:45:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:46:44 2008, MaxMem= 1009254400 cpu: 249.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.36889710D+00-1.27537786D-03 3.16011903D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000082771 0.000360736 0.000415145 2 47 -0.000006110 -0.000503298 0.000102908 3 47 0.000125032 0.000122377 -0.000215623 4 47 0.000367668 -0.000088391 0.000086970 5 47 0.000052312 0.000226077 0.000088728 6 47 -0.000433997 -0.000005986 -0.000116170 7 47 -0.000154560 0.000032491 -0.000055479 8 7 -0.000005510 0.000109080 -0.000422646 9 6 0.000150650 -0.000272213 0.000116521 10 6 -0.000174740 0.000403616 -0.000152373 11 6 -0.000017575 -0.000115377 0.000114910 12 6 0.000072398 -0.000018111 -0.000133281 13 6 -0.000057996 -0.000161818 0.000207218 14 1 0.000017700 -0.000013485 -0.000009037 15 1 -0.000093550 0.000042599 0.000001646 16 1 0.000069293 -0.000143058 -0.000043356 17 1 -0.000003403 0.000006045 0.000025890 18 1 0.000009616 0.000018718 -0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503298 RMS 0.000181168 Leave Link 716 at Wed Jul 16 11:46:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320752 RMS 0.000099565 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= 1.56D+00 RLast= 9.48D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00129 0.00200 0.00629 0.01177 0.01647 Eigenvalues --- 0.01806 0.01933 0.02010 0.02144 0.02186 Eigenvalues --- 0.02252 0.02370 0.03230 0.03318 0.06185 Eigenvalues --- 0.06725 0.07172 0.07651 0.07963 0.08448 Eigenvalues --- 0.09099 0.09577 0.10204 0.11011 0.12055 Eigenvalues --- 0.12783 0.15588 0.15999 0.16003 0.16009 Eigenvalues --- 0.16017 0.17182 0.21731 0.22018 0.22351 Eigenvalues --- 0.23476 0.25032 0.31154 0.35015 0.35176 Eigenvalues --- 0.35349 0.35968 0.36364 0.42656 0.43560 Eigenvalues --- 0.46821 0.49805 0.524401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.55015587D-05. Quartic linear search produced a step of 0.40935. Iteration 1 RMS(Cart)= 0.01003851 RMS(Int)= 0.00080064 Iteration 2 RMS(Cart)= 0.00023835 RMS(Int)= 0.00076282 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00076281 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00076281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32456 -0.00006 -0.00056 -0.00185 -0.00210 5.32245 R2 5.33203 -0.00001 -0.00257 -0.00051 -0.00348 5.32855 R3 5.32111 0.00002 0.00225 0.00203 0.00398 5.32509 R4 4.38958 0.00029 -0.00115 0.00307 0.00193 4.39151 R5 5.31719 0.00016 0.00200 0.00158 0.00355 5.32074 R6 5.40137 0.00016 -0.00143 0.00359 0.00162 5.40300 R7 5.38027 -0.00013 -0.00706 -0.00212 -0.00956 5.37070 R8 5.40342 0.00018 0.00070 0.00194 0.00258 5.40601 R9 5.31344 0.00016 -0.00189 0.00257 0.00110 5.31454 R10 5.51624 0.00012 -0.00219 0.00255 0.00081 5.51705 R11 5.22392 0.00022 0.00095 0.00272 0.00412 5.22804 R12 5.22539 0.00028 -0.00107 0.00212 0.00153 5.22692 R13 5.53472 -0.00007 -0.00231 -0.00289 -0.00558 5.52913 R14 2.57146 0.00010 0.00004 0.00019 0.00024 2.57170 R15 2.57232 -0.00017 0.00000 -0.00032 -0.00031 2.57201 R16 2.65365 0.00013 -0.00031 0.00016 -0.00015 2.65350 R17 2.05121 -0.00003 0.00006 -0.00004 0.00003 2.05123 R18 2.66094 -0.00016 0.00046 -0.00006 0.00040 2.66134 R19 2.05098 0.00014 -0.00016 0.00026 0.00010 2.05108 R20 2.66071 -0.00003 -0.00010 -0.00012 -0.00023 2.66049 R21 2.05309 0.00001 -0.00001 0.00002 0.00000 2.05309 R22 2.65352 0.00008 0.00004 0.00019 0.00023 2.65375 R23 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R24 2.05107 0.00001 -0.00003 0.00002 -0.00001 2.05106 A1 2.08857 0.00009 0.00097 0.00168 0.00230 2.09087 A2 2.08588 0.00002 0.00000 -0.00108 -0.00110 2.08478 A3 2.10871 -0.00010 -0.00074 -0.00053 -0.00127 2.10744 A4 2.13010 -0.00002 -0.00142 -0.00054 -0.00216 2.12794 A5 2.13028 -0.00007 0.00022 -0.00069 -0.00069 2.12959 A6 2.09262 0.00004 0.00075 0.00062 0.00127 2.09390 A7 3.09834 -0.00005 -0.00084 -0.00329 -0.01109 3.08724 A8 2.09589 -0.00001 0.00083 0.00083 0.00096 2.09684 A9 2.02272 0.00010 0.00136 0.00119 0.00288 2.02560 A10 3.05290 0.00021 0.00453 -0.00180 0.00195 3.05485 A11 2.08979 0.00002 0.00008 0.00010 0.00015 2.08994 A12 2.08995 -0.00002 -0.00048 -0.00061 -0.00137 2.08858 A13 2.07854 -0.00006 -0.00047 -0.00123 -0.00222 2.07633 A14 2.13662 0.00005 0.00134 0.00154 0.00273 2.13935 A15 2.06824 -0.00004 -0.00169 0.00050 -0.00123 2.06701 A16 2.08833 -0.00001 0.00029 -0.00035 0.00002 2.08835 A17 2.10899 0.00002 -0.00039 0.00007 -0.00032 2.10868 A18 2.10281 -0.00007 0.00046 -0.00023 0.00023 2.10303 A19 2.07138 0.00004 -0.00007 0.00016 0.00008 2.07146 A20 2.13559 -0.00010 0.00020 -0.00026 -0.00006 2.13553 A21 2.03294 0.00003 -0.00013 0.00003 -0.00010 2.03283 A22 2.11466 0.00007 -0.00007 0.00023 0.00016 2.11482 A23 2.07517 0.00004 -0.00016 0.00010 -0.00006 2.07511 A24 2.09084 -0.00006 0.00064 0.00001 0.00065 2.09149 A25 2.11717 0.00001 -0.00048 -0.00010 -0.00059 2.11658 A26 2.07357 0.00002 0.00002 0.00004 0.00005 2.07362 A27 2.10495 -0.00002 -0.00019 -0.00017 -0.00035 2.10460 A28 2.10467 0.00000 0.00017 0.00013 0.00030 2.10497 A29 2.07566 -0.00001 0.00000 -0.00006 -0.00006 2.07560 A30 2.11701 0.00003 -0.00002 0.00017 0.00015 2.11717 A31 2.09051 -0.00002 0.00002 -0.00011 -0.00010 2.09042 A32 2.13500 0.00000 0.00002 0.00002 0.00004 2.13504 A33 2.03240 0.00002 -0.00013 0.00008 -0.00006 2.03234 A34 2.11578 -0.00002 0.00012 -0.00010 0.00002 2.11580 A35 3.14276 0.00001 -0.00058 -0.00003 -0.00056 3.14220 A36 3.09845 0.00030 0.00229 0.00488 0.00627 3.10472 A37 3.13120 0.00006 0.00110 0.00009 0.00116 3.13235 A38 3.22785 -0.00032 -0.00127 -0.00074 -0.00121 3.22664 D1 1.62319 0.00019 0.00755 -0.00176 0.00505 1.62824 D2 -1.51734 0.00016 0.00588 -0.00199 0.00318 -1.51416 D3 -1.52807 -0.00015 0.00000 0.00204 0.00308 -1.52499 D4 1.61459 -0.00017 -0.00167 0.00181 0.00120 1.61579 D5 -0.02000 0.00001 0.01955 0.02408 0.04285 0.02285 D6 3.12908 0.00007 0.00774 0.01356 0.02097 -3.13313 D7 0.13241 0.00005 -0.01020 -0.01216 -0.02221 0.11021 D8 -3.01677 -0.00001 0.00179 -0.00150 -0.00004 -3.01681 D9 1.67573 0.00001 0.01410 0.01161 0.02529 1.70102 D10 -1.46936 0.00001 0.01330 0.01136 0.02424 -1.44512 D11 -1.45828 0.00006 0.00211 0.00095 0.00318 -1.45510 D12 1.67981 0.00007 0.00131 0.00071 0.00213 1.68194 D13 -0.02277 -0.00013 -0.01682 -0.03211 -0.04809 -0.07086 D14 -0.05426 0.00019 0.00440 0.02870 0.03305 -0.02121 D15 0.16586 -0.00014 0.00478 -0.01666 -0.01251 0.15335 D16 -0.20479 0.00002 -0.00184 0.00803 0.00669 -0.19810 D17 3.13899 -0.00001 -0.00040 0.00084 0.00044 3.13943 D18 -0.00306 0.00004 -0.00190 0.00161 -0.00029 -0.00336 D19 0.00083 -0.00002 0.00039 0.00107 0.00147 0.00230 D20 -3.14122 0.00004 -0.00111 0.00184 0.00074 -3.14048 D21 -3.13654 -0.00002 0.00078 -0.00186 -0.00107 -3.13761 D22 0.00620 0.00000 0.00040 -0.00047 -0.00006 0.00613 D23 0.00163 -0.00002 0.00000 -0.00209 -0.00210 -0.00047 D24 -3.13882 0.00001 -0.00038 -0.00071 -0.00109 -3.13991 D25 -0.00256 0.00004 -0.00054 0.00014 -0.00040 -0.00296 D26 -3.14092 -0.00002 0.00131 -0.00092 0.00039 -3.14053 D27 3.13951 -0.00002 0.00103 -0.00066 0.00037 3.13988 D28 0.00115 -0.00007 0.00288 -0.00173 0.00116 0.00231 D29 0.00182 -0.00003 0.00030 -0.00038 -0.00008 0.00174 D30 -3.13958 -0.00004 0.00031 -0.00082 -0.00051 -3.14009 D31 3.14013 0.00003 -0.00159 0.00070 -0.00088 3.13925 D32 -0.00127 0.00002 -0.00157 0.00026 -0.00131 -0.00258 D33 0.00047 -0.00001 0.00006 -0.00057 -0.00051 -0.00004 D34 3.14074 0.00001 -0.00035 -0.00003 -0.00038 3.14036 D35 -3.14131 0.00000 0.00005 -0.00013 -0.00008 -3.14139 D36 -0.00104 0.00001 -0.00036 0.00041 0.00005 -0.00099 D37 -0.00227 0.00003 -0.00022 0.00186 0.00164 -0.00064 D38 3.13812 0.00000 0.00018 0.00041 0.00058 3.13870 D39 3.14063 0.00002 0.00018 0.00132 0.00151 -3.14105 D40 -0.00217 -0.00001 0.00058 -0.00012 0.00046 -0.00171 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.084138 0.001800 NO RMS Displacement 0.009984 0.001200 NO Predicted change in Energy=-1.340969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:47:06 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 0.032631 -0.040702 -0.003373 2 47 0 0.016536 -0.126705 2.811788 3 47 0 2.464455 -0.031018 1.423901 4 47 0 2.432937 -0.263259 4.333974 5 47 0 -0.001387 -0.318157 5.647329 6 47 0 -2.416943 -0.112163 4.315707 7 47 0 -2.409224 -0.218482 1.391758 8 7 0 0.067352 0.127544 -2.320901 9 6 0 -0.020491 -0.983400 -3.101988 10 6 0 -0.005247 -0.919024 -4.504601 11 6 0 0.101203 0.339840 -5.126935 12 6 0 0.190796 1.490118 -4.320134 13 6 0 0.170958 1.343440 -2.923654 14 1 0 0.114165 0.421632 -6.210223 15 1 0 -0.102795 -1.933773 -2.584057 16 1 0 -0.078809 -1.831431 -5.087832 17 1 0 0.275381 2.480292 -4.756984 18 1 0 0.240408 2.204392 -2.266406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.816521 0.000000 3 Ag 2.819747 2.815616 0.000000 4 Ag 4.962216 2.859142 2.919496 0.000000 5 Ag 5.657613 2.842054 4.898997 2.766559 0.000000 6 Ag 4.965881 2.860735 5.674255 4.852267 2.765965 7 Ag 2.817916 2.812333 4.877389 5.666142 4.890552 8 N 2.323886 5.139234 4.449133 7.073619 7.980982 9 C 3.239276 5.975620 5.250300 7.863297 8.774592 10 C 4.586277 7.359198 6.483450 9.192127 10.169698 11 C 5.138132 7.952871 6.973948 9.762660 10.794826 12 C 4.582887 7.314971 6.362179 9.110166 10.131985 13 C 3.234660 5.922877 5.103968 7.769891 8.732260 14 H 6.224578 9.039186 8.000537 10.817850 11.881169 15 H 3.203433 5.691650 5.125912 7.555111 8.389053 16 H 5.391738 8.082028 7.218888 9.876156 10.841571 17 H 5.386201 8.009354 7.021543 9.737949 10.777647 18 H 3.194516 5.592154 4.854050 7.379804 8.309568 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.925891 0.000000 8 N 7.090398 4.476271 0.000000 9 C 7.843738 5.146348 1.360885 0.000000 10 C 9.179605 6.406007 2.422627 1.404173 0.000000 11 C 9.783090 7.007662 2.814257 2.422021 1.408322 12 C 9.162170 6.504240 2.422556 2.765287 2.424135 13 C 7.824600 5.264953 1.361047 2.341503 2.765716 14 H 10.839125 8.035381 3.900705 3.413703 2.172731 15 H 7.502019 4.906012 2.085001 1.085466 2.174333 16 H 9.841204 7.072307 3.393354 2.160124 1.085382 17 H 9.812399 7.231703 3.393111 3.850158 3.420205 18 H 7.466736 5.125723 2.084757 3.305795 3.850401 11 12 13 14 15 11 C 0.000000 12 C 1.407869 0.000000 13 C 2.422091 1.404302 0.000000 14 H 1.086448 2.172549 3.413867 0.000000 15 H 3.417187 3.850090 3.306115 4.329444 0.000000 16 H 2.179071 3.419757 3.850435 2.524538 2.505980 17 H 2.179160 1.085559 2.159731 2.525070 4.934431 18 H 3.417390 2.174959 1.085374 4.329880 4.164505 16 17 18 16 H 0.000000 17 H 4.338879 0.000000 18 H 4.934593 2.506058 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 -2.104804 -0.015301 -0.034437 2 47 0 0.711072 -0.000115 0.023890 3 47 0 -0.706581 2.432566 0.027948 4 47 0 2.211743 2.432269 -0.054780 5 47 0 3.552726 0.012653 -0.022032 6 47 0 2.238788 -2.416182 0.135730 7 47 0 -0.675774 -2.442476 -0.120157 8 7 0 -4.428151 -0.005574 0.014682 9 6 0 -5.150245 -0.110928 -1.134009 10 6 0 -6.554397 -0.111103 -1.141633 11 6 0 -7.241581 -0.001919 0.082796 12 6 0 -6.495844 0.105783 1.272070 13 6 0 -5.093547 0.100654 1.197226 14 1 0 -8.327714 -0.000615 0.108927 15 1 0 -4.583400 -0.194750 -2.055908 16 1 0 -7.089242 -0.198385 -2.082047 17 1 0 -6.983784 0.193117 2.237846 18 1 0 -4.482103 0.184263 2.090077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1930645 0.0859090 0.0607400 Leave Link 202 at Wed Jul 16 11:47:17 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 1824.7607722043 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 11:47:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4350 LenP2D= 18218. 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 11:47:44 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:47:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10070.0362389666 Leave Link 401 at Wed Jul 16 11:48:15 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= -1268.86481791799 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86481791799 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=3.22D-04 MaxDP=8.55D-03 OVMax= 4.44D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86486212448 Delta-E= -0.000044206485 Rises=F Damp=T DIIS: error= 9.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86486212448 IErMin= 2 ErrMin= 9.28D-04 ErrMax= 9.28D-04 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.28D-03 Coeff-Com: -0.336D+01 0.436D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.333D+01 0.433D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=6.66D-03 DE=-4.42D-05 OVMax= 1.57D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86501084647 Delta-E= -0.000148721991 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86501084647 IErMin= 3 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+01 0.154D+01 0.651D+00 Coeff: -0.119D+01 0.154D+01 0.651D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=1.63D-04 DE=-1.49D-04 OVMax= 4.27D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86501101043 Delta-E= -0.000000163967 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86501101043 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 6.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.210D+00 0.435D+00 0.520D+00 Coeff: -0.164D+00 0.210D+00 0.435D+00 0.520D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=7.74D-05 DE=-1.64D-07 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86501114974 Delta-E= -0.000000139305 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86501114974 IErMin= 5 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-01-0.384D-01 0.156D+00 0.252D+00 0.602D+00 Coeff: 0.287D-01-0.384D-01 0.156D+00 0.252D+00 0.602D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.97D-07 MaxDP=2.05D-05 DE=-1.39D-07 OVMax= 1.06D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86501115877 Delta-E= -0.000000009036 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86501115877 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-01-0.549D-01 0.197D-01 0.577D-01 0.323D+00 0.612D+00 Coeff: 0.421D-01-0.549D-01 0.197D-01 0.577D-01 0.323D+00 0.612D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=1.12D-05 DE=-9.04D-09 OVMax= 7.02D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86501116058 Delta-E= -0.000000001803 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86501116058 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.312D-01-0.160D-01-0.619D-02 0.110D+00 0.423D+00 Coeff-Com: 0.496D+00 Coeff: 0.241D-01-0.312D-01-0.160D-01-0.619D-02 0.110D+00 0.423D+00 Coeff: 0.496D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=5.60D-06 DE=-1.80D-09 OVMax= 3.67D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86501116129 Delta-E= -0.000000000718 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86501116129 IErMin= 8 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.163D-02-0.104D-01-0.149D-01-0.248D-01 0.574D-01 Coeff-Com: 0.234D+00 0.759D+00 Coeff: 0.132D-02-0.163D-02-0.104D-01-0.149D-01-0.248D-01 0.574D-01 Coeff: 0.234D+00 0.759D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=3.13D-06 DE=-7.18D-10 OVMax= 2.98D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86501116146 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86501116146 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.735D-02-0.142D-02-0.669D-02-0.449D-01-0.791D-01 Coeff-Com: 0.124D-02 0.442D+00 0.687D+00 Coeff: -0.563D-02 0.735D-02-0.142D-02-0.669D-02-0.449D-01-0.791D-01 Coeff: 0.124D-02 0.442D+00 0.687D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=3.43D-06 DE=-1.61D-10 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86501116147 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86501116147 IErMin=10 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 7.93D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.448D-02 0.448D-03-0.210D-02-0.242D-01-0.540D-01 Coeff-Com: -0.267D-01 0.171D+00 0.392D+00 0.542D+00 Coeff: -0.344D-02 0.448D-02 0.448D-03-0.210D-02-0.242D-01-0.540D-01 Coeff: -0.267D-01 0.171D+00 0.392D+00 0.542D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.27D-06 DE=-1.50D-11 OVMax= 7.22D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86501116150 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86501116150 IErMin=11 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 7.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-04-0.875D-04 0.817D-03 0.128D-02 0.180D-02-0.298D-02 Coeff-Com: -0.132D-01-0.500D-01-0.279D-01 0.258D+00 0.832D+00 Coeff: 0.619D-04-0.875D-04 0.817D-03 0.128D-02 0.180D-02-0.298D-02 Coeff: -0.132D-01-0.500D-01-0.279D-01 0.258D+00 0.832D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=1.52D-06 DE=-2.86D-11 OVMax= 8.81D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86501116151 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86501116151 IErMin=12 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.261D-02 0.313D-03 0.206D-02 0.148D-01 0.290D-01 Coeff-Com: 0.808D-02-0.124D+00-0.252D+00-0.173D+00 0.574D+00 0.921D+00 Coeff: 0.200D-02-0.261D-02 0.313D-03 0.206D-02 0.148D-01 0.290D-01 Coeff: 0.808D-02-0.124D+00-0.252D+00-0.173D+00 0.574D+00 0.921D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=1.18D-06 DE=-7.28D-12 OVMax= 9.28D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86501116151 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86501116151 IErMin=13 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-03-0.934D-03-0.747D-04 0.448D-03 0.478D-02 0.112D-01 Coeff-Com: 0.614D-02-0.323D-01-0.849D-01-0.131D+00 0.889D-02 0.337D+00 Coeff-Com: 0.880D+00 Coeff: 0.718D-03-0.934D-03-0.747D-04 0.448D-03 0.478D-02 0.112D-01 Coeff: 0.614D-02-0.323D-01-0.849D-01-0.131D+00 0.889D-02 0.337D+00 Coeff: 0.880D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.10D-07 DE=-3.64D-12 OVMax= 4.04D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86501116152 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86501116152 IErMin=14 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 7.96D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-04 0.120D-03-0.135D-03-0.273D-03-0.982D-03-0.916D-03 Coeff-Com: 0.164D-02 0.132D-01 0.141D-01-0.412D-01-0.151D+00-0.353D-01 Coeff-Com: 0.561D+00 0.640D+00 Coeff: -0.909D-04 0.120D-03-0.135D-03-0.273D-03-0.982D-03-0.916D-03 Coeff: 0.164D-02 0.132D-01 0.141D-01-0.412D-01-0.151D+00-0.353D-01 Coeff: 0.561D+00 0.640D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=1.89D-07 DE=-4.55D-12 OVMax= 1.53D-06 SCF Done: E(UB+HF-LYP) = -1268.86501116 A.U. after 14 cycles Convg = 0.5550D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245602600857D+02 PE=-6.419255867940D+03 EE= 2.701069824489D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:52:01 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= 4350 LenP2D= 18218. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:52:22 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 11:52:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 11:53:45 2008, MaxMem= 1009254400 cpu: 246.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.36555185D+00-2.91410583D-03 2.97637911D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000046394 0.000459324 0.000317750 2 47 0.000042441 -0.000397957 -0.000047120 3 47 0.000105859 0.000084749 -0.000132607 4 47 0.000198117 -0.000100137 0.000112013 5 47 0.000116442 0.000184581 0.000224277 6 47 -0.000334863 -0.000003046 -0.000051894 7 47 -0.000038025 -0.000022693 -0.000153944 8 7 -0.000213137 -0.000060478 -0.000406366 9 6 0.000280144 -0.000244242 0.000167207 10 6 -0.000259271 0.000545005 -0.000301947 11 6 0.000036162 -0.000296678 0.000148597 12 6 0.000006947 0.000028848 -0.000054043 13 6 0.000098450 -0.000118678 0.000158464 14 1 0.000008379 0.000015797 -0.000007035 15 1 -0.000105332 0.000048910 -0.000009813 16 1 0.000100937 -0.000147425 0.000029879 17 1 -0.000032497 0.000002991 0.000018253 18 1 0.000035641 0.000021130 -0.000011670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545005 RMS 0.000185720 Leave Link 716 at Wed Jul 16 11:53:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307907 RMS 0.000087829 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= 1.62D+00 RLast= 9.00D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00092 0.00183 0.00730 0.01218 0.01777 Eigenvalues --- 0.01929 0.02003 0.02022 0.02167 0.02203 Eigenvalues --- 0.02289 0.02394 0.03297 0.03382 0.06000 Eigenvalues --- 0.06279 0.07176 0.07700 0.07937 0.08511 Eigenvalues --- 0.09042 0.09574 0.09854 0.10825 0.11927 Eigenvalues --- 0.12791 0.15524 0.15992 0.16000 0.16007 Eigenvalues --- 0.16016 0.17176 0.21639 0.22016 0.22294 Eigenvalues --- 0.23394 0.25143 0.31065 0.35015 0.35176 Eigenvalues --- 0.35349 0.35956 0.36363 0.42681 0.43497 Eigenvalues --- 0.46999 0.50067 0.523401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.85163270D-06. Quartic linear search produced a step of 0.88584. Iteration 1 RMS(Cart)= 0.01369748 RMS(Int)= 0.00045238 Iteration 2 RMS(Cart)= 0.00019294 RMS(Int)= 0.00039027 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00039027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32245 0.00000 -0.00186 -0.00012 -0.00202 5.32043 R2 5.32855 0.00005 -0.00309 0.00064 -0.00246 5.32609 R3 5.32509 -0.00007 0.00352 -0.00070 0.00283 5.32792 R4 4.39151 0.00025 0.00171 0.00245 0.00417 4.39568 R5 5.32074 0.00007 0.00315 0.00086 0.00387 5.32461 R6 5.40300 0.00010 0.00144 0.00149 0.00248 5.40547 R7 5.37070 0.00004 -0.00847 0.00032 -0.00835 5.36236 R8 5.40601 0.00012 0.00229 0.00124 0.00340 5.40941 R9 5.31454 0.00012 0.00098 0.00116 0.00222 5.31676 R10 5.51705 0.00013 0.00072 0.00203 0.00306 5.52011 R11 5.22804 0.00012 0.00365 0.00135 0.00531 5.23335 R12 5.22692 0.00025 0.00135 0.00246 0.00408 5.23100 R13 5.52913 0.00001 -0.00495 0.00031 -0.00467 5.52446 R14 2.57170 0.00003 0.00021 -0.00006 0.00015 2.57185 R15 2.57201 -0.00013 -0.00028 -0.00017 -0.00045 2.57155 R16 2.65350 0.00015 -0.00013 0.00016 0.00003 2.65353 R17 2.05123 -0.00004 0.00002 -0.00007 -0.00004 2.05119 R18 2.66134 -0.00028 0.00035 -0.00034 0.00001 2.66135 R19 2.05108 0.00010 0.00009 0.00005 0.00014 2.05122 R20 2.66049 0.00002 -0.00020 0.00005 -0.00015 2.66033 R21 2.05309 0.00001 0.00000 0.00001 0.00001 2.05310 R22 2.65375 0.00002 0.00020 0.00003 0.00023 2.65398 R23 2.05141 -0.00001 0.00001 -0.00001 0.00000 2.05141 R24 2.05106 0.00001 -0.00001 0.00002 0.00001 2.05107 A1 2.09087 0.00005 0.00204 0.00050 0.00213 2.09301 A2 2.08478 0.00006 -0.00097 -0.00001 -0.00095 2.08383 A3 2.10744 -0.00010 -0.00112 -0.00050 -0.00159 2.10585 A4 2.12794 0.00002 -0.00191 0.00008 -0.00205 2.12589 A5 2.12959 -0.00006 -0.00061 -0.00065 -0.00124 2.12835 A6 2.09390 0.00002 0.00113 0.00018 0.00084 2.09473 A7 3.08724 -0.00010 -0.00983 -0.00203 -0.01516 3.07208 A8 2.09684 -0.00002 0.00085 -0.00017 0.00028 2.09712 A9 2.02560 0.00005 0.00255 0.00058 0.00331 2.02890 A10 3.05485 0.00013 0.00172 -0.00153 -0.00027 3.05457 A11 2.08994 0.00003 0.00013 0.00036 0.00052 2.09046 A12 2.08858 -0.00001 -0.00122 -0.00033 -0.00201 2.08657 A13 2.07633 -0.00003 -0.00196 -0.00052 -0.00324 2.07308 A14 2.13935 0.00000 0.00242 0.00025 0.00247 2.14182 A15 2.06701 -0.00001 -0.00109 -0.00004 -0.00121 2.06580 A16 2.08835 0.00000 0.00002 -0.00014 -0.00014 2.08822 A17 2.10868 0.00008 -0.00028 0.00038 0.00010 2.10878 A18 2.10303 -0.00012 0.00020 -0.00050 -0.00030 2.10273 A19 2.07146 0.00004 0.00008 0.00013 0.00021 2.07167 A20 2.13553 -0.00010 -0.00005 -0.00019 -0.00024 2.13529 A21 2.03283 0.00004 -0.00009 0.00005 -0.00005 2.03279 A22 2.11482 0.00006 0.00014 0.00015 0.00029 2.11511 A23 2.07511 0.00006 -0.00006 0.00011 0.00006 2.07517 A24 2.09149 -0.00013 0.00057 -0.00052 0.00005 2.09154 A25 2.11658 0.00007 -0.00052 0.00041 -0.00011 2.11647 A26 2.07362 0.00001 0.00005 0.00003 0.00008 2.07369 A27 2.10460 0.00001 -0.00031 0.00009 -0.00022 2.10438 A28 2.10497 -0.00002 0.00027 -0.00012 0.00014 2.10511 A29 2.07560 -0.00001 -0.00005 -0.00007 -0.00012 2.07548 A30 2.11717 0.00002 0.00014 0.00009 0.00023 2.11740 A31 2.09042 -0.00002 -0.00009 -0.00003 -0.00011 2.09031 A32 2.13504 -0.00001 0.00003 -0.00001 0.00002 2.13507 A33 2.03234 0.00003 -0.00005 0.00010 0.00005 2.03239 A34 2.11580 -0.00002 0.00002 -0.00009 -0.00007 2.11573 A35 3.14220 0.00002 -0.00050 0.00000 -0.00056 3.14163 A36 3.10472 0.00024 0.00555 0.00390 0.00896 3.11368 A37 3.13235 0.00006 0.00102 0.00025 0.00125 3.13360 A38 3.22664 -0.00031 -0.00107 -0.00151 -0.00214 3.22450 D1 1.62824 0.00012 0.00448 0.00664 0.01068 1.63892 D2 -1.51416 0.00012 0.00281 0.00852 0.01092 -1.50325 D3 -1.52499 -0.00010 0.00272 0.00643 0.00973 -1.51527 D4 1.61579 -0.00010 0.00106 0.00831 0.00996 1.62575 D5 0.02285 -0.00003 0.03796 0.00412 0.04167 0.06452 D6 -3.13313 0.00008 0.01858 0.00392 0.02230 -3.11083 D7 0.11021 0.00008 -0.01967 0.00151 -0.01811 0.09210 D8 -3.01681 -0.00003 -0.00003 0.00171 0.00151 -3.01530 D9 1.70102 -0.00003 0.02240 0.00942 0.03160 1.73262 D10 -1.44512 0.00000 0.02147 0.01162 0.03287 -1.41225 D11 -1.45510 0.00008 0.00282 0.00923 0.01212 -1.44299 D12 1.68194 0.00011 0.00189 0.01143 0.01338 1.69532 D13 -0.07086 -0.00010 -0.04260 -0.01070 -0.05271 -0.12357 D14 -0.02121 0.00018 0.02928 0.01190 0.04115 0.01994 D15 0.15335 -0.00013 -0.01108 -0.00629 -0.01775 0.13560 D16 -0.19810 0.00000 0.00593 -0.00066 0.00553 -0.19257 D17 3.13943 -0.00003 0.00039 0.00027 0.00066 3.14009 D18 -0.00336 0.00005 -0.00026 0.00168 0.00141 -0.00194 D19 0.00230 -0.00006 0.00130 -0.00189 -0.00059 0.00172 D20 -3.14048 0.00002 0.00065 -0.00048 0.00017 -3.14031 D21 -3.13761 0.00001 -0.00095 0.00027 -0.00067 -3.13828 D22 0.00613 0.00000 -0.00006 -0.00078 -0.00084 0.00530 D23 -0.00047 0.00004 -0.00186 0.00243 0.00057 0.00010 D24 -3.13991 0.00003 -0.00097 0.00137 0.00040 -3.13951 D25 -0.00296 0.00006 -0.00036 0.00098 0.00062 -0.00234 D26 -3.14053 -0.00002 0.00035 -0.00031 0.00003 -3.14049 D27 3.13988 -0.00002 0.00032 -0.00050 -0.00017 3.13971 D28 0.00231 -0.00010 0.00103 -0.00179 -0.00076 0.00155 D29 0.00174 -0.00003 -0.00007 -0.00054 -0.00061 0.00113 D30 -3.14009 -0.00003 -0.00045 -0.00006 -0.00051 -3.14060 D31 3.13925 0.00004 -0.00078 0.00077 -0.00002 3.13924 D32 -0.00258 0.00004 -0.00116 0.00124 0.00008 -0.00250 D33 -0.00004 0.00001 -0.00045 0.00104 0.00060 0.00056 D34 3.14036 0.00002 -0.00034 0.00057 0.00023 3.14059 D35 -3.14139 0.00001 -0.00007 0.00057 0.00050 -3.14089 D36 -0.00099 0.00001 0.00004 0.00009 0.00013 -0.00086 D37 -0.00064 -0.00002 0.00145 -0.00203 -0.00058 -0.00122 D38 3.13870 -0.00001 0.00052 -0.00093 -0.00041 3.13829 D39 -3.14105 -0.00002 0.00134 -0.00156 -0.00022 -3.14127 D40 -0.00171 -0.00001 0.00041 -0.00046 -0.00005 -0.00176 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.100795 0.001800 NO RMS Displacement 0.013698 0.001200 NO Predicted change in Energy=-1.513797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 11:54:07 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 0.034203 -0.045360 -0.001291 2 47 0 0.016522 -0.136372 2.812634 3 47 0 2.463913 0.022321 1.425440 4 47 0 2.436547 -0.268583 4.331906 5 47 0 -0.001387 -0.307222 5.645067 6 47 0 -2.421279 -0.127538 4.313021 7 47 0 -2.409740 -0.235277 1.391610 8 7 0 0.067185 0.124899 -2.320909 9 6 0 -0.029992 -0.984629 -3.103043 10 6 0 -0.015278 -0.918676 -4.505605 11 6 0 0.101365 0.339966 -5.126573 12 6 0 0.200582 1.488570 -4.318653 13 6 0 0.180578 1.340373 -2.922212 14 1 0 0.114640 0.422622 -6.209798 15 1 0 -0.120102 -1.934716 -2.585935 16 1 0 -0.096475 -1.829799 -5.089968 17 1 0 0.292990 2.478584 -4.754274 18 1 0 0.257653 2.199980 -2.264048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815452 0.000000 3 Ag 2.818445 2.817661 0.000000 4 Ag 4.959605 2.860452 2.921116 0.000000 5 Ag 5.652539 2.837638 4.898118 2.769370 0.000000 6 Ag 4.964820 2.862536 5.676768 4.859910 2.768124 7 Ag 2.819414 2.813510 4.880573 5.668593 4.888480 8 N 2.326092 5.140437 4.448590 7.073093 7.977983 9 C 3.241483 5.976365 5.266941 7.866066 8.774345 10 C 4.588461 7.360003 6.496857 9.194328 10.169082 11 C 5.140185 7.953937 6.972187 9.761466 10.791554 12 C 4.584783 7.316391 6.345640 9.106003 10.126272 13 C 3.236273 5.924200 5.084580 7.765330 8.726165 14 H 6.226639 9.040264 7.998510 10.816493 11.877877 15 H 3.205286 5.691859 5.157349 7.561016 8.391200 16 H 5.394065 8.082796 7.241303 9.880551 10.842890 17 H 5.387775 8.010776 6.995356 9.731415 10.770036 18 H 3.195552 5.593692 4.818932 7.372109 8.301040 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.923420 0.000000 8 N 7.089796 4.477464 0.000000 9 C 7.839060 5.140684 1.360967 0.000000 10 C 9.175125 6.401377 2.422550 1.404189 0.000000 11 C 9.782036 7.008799 2.814102 2.422082 1.408328 12 C 9.164702 6.510954 2.422472 2.765427 2.424125 13 C 7.827709 5.272710 1.360808 2.341511 2.765646 14 H 10.838048 8.036586 3.900557 3.413678 2.172609 15 H 7.493791 4.894017 2.085025 1.085442 2.174502 16 H 9.834562 7.064315 3.393423 2.160232 1.085457 17 H 9.817076 7.241663 3.392947 3.850289 3.420270 18 H 7.473410 5.138998 2.084580 3.305812 3.850336 11 12 13 14 15 11 C 0.000000 12 C 1.407789 0.000000 13 C 2.422044 1.404425 0.000000 14 H 1.086455 2.172570 3.413918 0.000000 15 H 3.417319 3.850199 3.306009 4.329495 0.000000 16 H 2.179074 3.419757 3.850443 2.524280 2.506341 17 H 2.179223 1.085557 2.159772 2.525339 4.934527 18 H 3.417328 2.175032 1.085378 4.329942 4.164376 16 17 18 16 H 0.000000 17 H 4.338956 0.000000 18 H 4.934608 2.506012 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 -2.102091 -0.014626 -0.041185 2 47 0 0.712798 0.000128 0.013176 3 47 0 -0.708036 2.432919 0.057649 4 47 0 2.209707 2.435753 -0.082652 5 47 0 3.550299 0.013538 -0.011226 6 47 0 2.237896 -2.418897 0.141645 7 47 0 -0.673983 -2.444424 -0.116602 8 7 0 -4.427633 -0.006787 0.008778 9 6 0 -5.150218 -0.132001 -1.137705 10 6 0 -6.554391 -0.133110 -1.144344 11 6 0 -7.240871 -0.002864 0.078427 12 6 0 -6.494579 0.125355 1.265220 13 6 0 -5.092207 0.119721 1.189513 14 1 0 -8.327001 -0.001278 0.104938 15 1 0 -4.583703 -0.231793 -2.058187 16 1 0 -7.089919 -0.236630 -2.082806 17 1 0 -6.981811 0.229099 2.229728 18 1 0 -4.480272 0.219147 2.080409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926875 0.0859735 0.0607408 Leave Link 202 at Wed Jul 16 11:54:18 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 1824.5512452021 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 11:54:29 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= 4350 LenP2D= 18214. 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 11:54:45 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 11:54:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10070.3125526997 Leave Link 401 at Wed Jul 16 11:55:17 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= -1268.86445134973 DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86445134973 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=3.70D-04 MaxDP=9.33D-03 OVMax= 8.36D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86458408364 Delta-E= -0.000132733910 Rises=F Damp=T DIIS: error= 1.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86458408364 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: -0.339D+01 0.439D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.333D+01 0.433D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=7.32D-03 DE=-1.33D-04 OVMax= 1.80D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86503129568 Delta-E= -0.000447212043 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86503129568 IErMin= 3 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 4.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+01 0.129D+01 0.709D+00 Coeff: -0.100D+01 0.129D+01 0.709D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=2.86D-04 DE=-4.47D-04 OVMax= 5.66D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86503143841 Delta-E= -0.000000142728 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86503143841 IErMin= 3 ErrMin= 4.09D-05 ErrMax= 4.83D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D+00 0.194D+00 0.490D+00 0.468D+00 Coeff: -0.153D+00 0.194D+00 0.490D+00 0.468D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=1.83D-04 DE=-1.43D-07 OVMax= 2.26D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86503181792 Delta-E= -0.000000379512 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86503181792 IErMin= 5 ErrMin= 9.72D-06 ErrMax= 9.72D-06 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-02-0.123D-01 0.177D+00 0.223D+00 0.605D+00 Coeff: 0.848D-02-0.123D-01 0.177D+00 0.223D+00 0.605D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.91D-05 DE=-3.80D-07 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86503183045 Delta-E= -0.000000012526 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86503183045 IErMin= 6 ErrMin= 5.78D-06 ErrMax= 5.78D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-01-0.480D-01 0.205D-01 0.526D-01 0.399D+00 0.539D+00 Coeff: 0.368D-01-0.480D-01 0.205D-01 0.526D-01 0.399D+00 0.539D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.70D-05 DE=-1.25D-08 OVMax= 8.55D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86503183657 Delta-E= -0.000000006126 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86503183657 IErMin= 7 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.295D-01-0.112D-01 0.488D-02 0.177D+00 0.341D+00 Coeff-Com: 0.496D+00 Coeff: 0.228D-01-0.295D-01-0.112D-01 0.488D-02 0.177D+00 0.341D+00 Coeff: 0.496D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=6.61D-06 DE=-6.13D-09 OVMax= 4.39D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86503183781 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86503183781 IErMin= 8 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.136D-02-0.570D-02-0.807D-02-0.307D-01-0.127D-01 Coeff-Com: 0.149D+00 0.908D+00 Coeff: -0.101D-02 0.136D-02-0.570D-02-0.807D-02-0.307D-01-0.127D-01 Coeff: 0.149D+00 0.908D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=6.34D-06 DE=-1.24D-09 OVMax= 4.60D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86503183811 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86503183811 IErMin= 9 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.786D-02-0.181D-03-0.548D-02-0.603D-01-0.870D-01 Coeff-Com: -0.487D-01 0.495D+00 0.705D+00 Coeff: -0.605D-02 0.786D-02-0.181D-03-0.548D-02-0.603D-01-0.870D-01 Coeff: -0.487D-01 0.495D+00 0.705D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.70D-06 DE=-3.00D-10 OVMax= 2.61D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86503183819 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86503183819 IErMin=10 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.305D-02 0.787D-03-0.104D-02-0.207D-01-0.350D-01 Coeff-Com: -0.405D-01 0.747D-01 0.272D+00 0.749D+00 Coeff: -0.235D-02 0.305D-02 0.787D-03-0.104D-02-0.207D-01-0.350D-01 Coeff: -0.405D-01 0.747D-01 0.272D+00 0.749D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=2.30D-06 DE=-7.87D-11 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86503183823 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86503183823 IErMin=11 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 8.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.214D-02 0.398D-03 0.195D-02 0.174D-01 0.225D-01 Coeff-Com: 0.907D-02-0.171D+00-0.220D+00 0.317D+00 0.102D+01 Coeff: 0.164D-02-0.214D-02 0.398D-03 0.195D-02 0.174D-01 0.225D-01 Coeff: 0.907D-02-0.171D+00-0.220D+00 0.317D+00 0.102D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.97D-06 DE=-3.73D-11 OVMax= 1.50D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86503183822 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86503183823 IErMin=12 ErrMin= 6.46D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.232D-02-0.205D-04 0.152D-02 0.175D-01 0.258D-01 Coeff-Com: 0.184D-01-0.126D+00-0.224D+00-0.559D-01 0.605D+00 0.738D+00 Coeff: 0.179D-02-0.232D-02-0.205D-04 0.152D-02 0.175D-01 0.258D-01 Coeff: 0.184D-01-0.126D+00-0.224D+00-0.559D-01 0.605D+00 0.738D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.25D-06 DE= 8.19D-12 OVMax= 8.41D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86503183823 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86503183823 IErMin=13 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.426D-03-0.146D-03 0.924D-04 0.273D-02 0.508D-02 Coeff-Com: 0.614D-02-0.449D-02-0.399D-01-0.140D+00-0.452D-01 0.365D+00 Coeff-Com: 0.851D+00 Coeff: 0.329D-03-0.426D-03-0.146D-03 0.924D-04 0.273D-02 0.508D-02 Coeff: 0.614D-02-0.449D-02-0.399D-01-0.140D+00-0.452D-01 0.365D+00 Coeff: 0.851D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=6.49D-07 DE=-9.09D-12 OVMax= 4.61D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86503183823 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86503183823 IErMin=14 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.149D-03-0.893D-04-0.213D-03-0.144D-02-0.152D-02 Coeff-Com: 0.674D-03 0.201D-01 0.153D-01-0.769D-01-0.143D+00 0.106D+00 Coeff-Com: 0.536D+00 0.545D+00 Coeff: -0.114D-03 0.149D-03-0.893D-04-0.213D-03-0.144D-02-0.152D-02 Coeff: 0.674D-03 0.201D-01 0.153D-01-0.769D-01-0.143D+00 0.106D+00 Coeff: 0.536D+00 0.545D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=1.73D-07 DE= 3.18D-12 OVMax= 1.01D-06 SCF Done: E(UB+HF-LYP) = -1268.86503184 A.U. after 14 cycles Convg = 0.4156D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245603331222D+02 PE=-6.418840503432D+03 EE= 2.700863893270D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 11:59:03 2008, MaxMem= 1009254400 cpu: 857.1 (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= 4350 LenP2D= 18214. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 11:59:24 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 11:59:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:00:47 2008, MaxMem= 1009254400 cpu: 247.3 (Enter /share/apps//g03/l716.exe) Dipole =-3.36108724D+00-3.46625867D-03 2.93055318D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000138263 0.000521299 0.000147855 2 47 0.000076451 -0.000291000 -0.000162950 3 47 0.000050461 0.000049428 -0.000024891 4 47 -0.000025904 -0.000095253 0.000109189 5 47 0.000140411 0.000137783 0.000265408 6 47 -0.000136889 -0.000000156 0.000025527 7 47 0.000074606 -0.000069228 -0.000204653 8 7 -0.000151376 -0.000287933 -0.000258846 9 6 0.000195523 -0.000106089 0.000163078 10 6 -0.000177358 0.000454748 -0.000311189 11 6 -0.000008332 -0.000321225 0.000113588 12 6 0.000047373 0.000046560 0.000032090 13 6 0.000045465 -0.000005683 0.000063892 14 1 -0.000002899 0.000032664 -0.000003932 15 1 -0.000103137 0.000036215 -0.000011782 16 1 0.000097674 -0.000108589 0.000060152 17 1 -0.000028146 -0.000003503 0.000002361 18 1 0.000044340 0.000009960 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521299 RMS 0.000160477 Leave Link 716 at Wed Jul 16 12:00:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000292418 RMS 0.000074957 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 7 8 9 10 11 12 13 Trust test= 1.37D+00 RLast= 1.04D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00075 0.00183 0.00738 0.01217 0.01790 Eigenvalues --- 0.01931 0.02009 0.02132 0.02199 0.02283 Eigenvalues --- 0.02297 0.02400 0.03300 0.03746 0.05218 Eigenvalues --- 0.06310 0.07118 0.07799 0.08164 0.08546 Eigenvalues --- 0.08964 0.09576 0.09875 0.10773 0.11879 Eigenvalues --- 0.12799 0.15552 0.15973 0.16000 0.16007 Eigenvalues --- 0.16018 0.16989 0.21525 0.22016 0.22229 Eigenvalues --- 0.23335 0.25142 0.31008 0.35013 0.35174 Eigenvalues --- 0.35349 0.35808 0.36358 0.42690 0.43460 Eigenvalues --- 0.46880 0.50273 0.520331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.01269800D-06. Quartic linear search produced a step of 0.67842. Iteration 1 RMS(Cart)= 0.01531713 RMS(Int)= 0.00023102 Iteration 2 RMS(Cart)= 0.00013484 RMS(Int)= 0.00016157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32043 0.00004 -0.00137 0.00049 -0.00095 5.31948 R2 5.32609 0.00009 -0.00167 0.00091 -0.00071 5.32538 R3 5.32792 -0.00013 0.00192 -0.00161 0.00038 5.32830 R4 4.39568 0.00014 0.00283 0.00169 0.00452 4.40020 R5 5.32461 -0.00003 0.00262 0.00017 0.00270 5.32730 R6 5.40547 0.00001 0.00168 0.00050 0.00189 5.40736 R7 5.36236 0.00017 -0.00566 0.00135 -0.00440 5.35796 R8 5.40941 0.00003 0.00231 0.00045 0.00268 5.41209 R9 5.31676 0.00005 0.00151 0.00047 0.00195 5.31871 R10 5.52011 0.00011 0.00208 0.00173 0.00399 5.52410 R11 5.23335 -0.00002 0.00360 0.00032 0.00410 5.23746 R12 5.23100 0.00014 0.00277 0.00195 0.00485 5.23585 R13 5.52446 0.00009 -0.00317 0.00148 -0.00163 5.52283 R14 2.57185 -0.00005 0.00010 -0.00013 -0.00003 2.57183 R15 2.57155 -0.00003 -0.00031 -0.00004 -0.00035 2.57121 R16 2.65353 0.00013 0.00002 0.00021 0.00023 2.65377 R17 2.05119 -0.00003 -0.00003 -0.00005 -0.00008 2.05111 R18 2.66135 -0.00027 0.00001 -0.00032 -0.00032 2.66104 R19 2.05122 0.00005 0.00010 0.00007 0.00017 2.05138 R20 2.66033 0.00005 -0.00010 0.00008 -0.00002 2.66032 R21 2.05310 0.00001 0.00001 0.00001 0.00002 2.05312 R22 2.65398 -0.00002 0.00016 -0.00002 0.00014 2.65412 R23 2.05141 -0.00001 0.00000 -0.00001 -0.00001 2.05139 R24 2.05107 0.00001 0.00001 0.00001 0.00001 2.05108 A1 2.09301 0.00000 0.00145 0.00008 0.00132 2.09433 A2 2.08383 0.00008 -0.00065 0.00037 -0.00024 2.08359 A3 2.10585 -0.00008 -0.00108 -0.00036 -0.00141 2.10443 A4 2.12589 0.00005 -0.00139 0.00042 -0.00109 2.12480 A5 2.12835 -0.00003 -0.00084 -0.00055 -0.00135 2.12700 A6 2.09473 0.00000 0.00057 0.00001 0.00016 2.09489 A7 3.07208 -0.00010 -0.01029 -0.00163 -0.01307 3.05901 A8 2.09712 -0.00002 0.00019 -0.00035 -0.00030 2.09682 A9 2.02890 -0.00001 0.00224 0.00015 0.00246 2.03136 A10 3.05457 0.00006 -0.00019 -0.00167 -0.00207 3.05251 A11 2.09046 0.00003 0.00035 0.00041 0.00080 2.09126 A12 2.08657 0.00000 -0.00136 -0.00011 -0.00178 2.08478 A13 2.07308 0.00001 -0.00220 -0.00016 -0.00293 2.07015 A14 2.14182 -0.00005 0.00168 -0.00031 0.00121 2.14303 A15 2.06580 0.00003 -0.00082 -0.00010 -0.00098 2.06482 A16 2.08822 0.00000 -0.00009 -0.00019 -0.00033 2.08789 A17 2.10878 0.00012 0.00007 0.00049 0.00056 2.10934 A18 2.10273 -0.00014 -0.00021 -0.00059 -0.00080 2.10193 A19 2.07167 0.00002 0.00014 0.00010 0.00024 2.07191 A20 2.13529 -0.00006 -0.00017 -0.00013 -0.00029 2.13499 A21 2.03279 0.00003 -0.00003 0.00003 0.00000 2.03279 A22 2.11511 0.00003 0.00020 0.00010 0.00029 2.11540 A23 2.07517 0.00004 0.00004 0.00008 0.00012 2.07529 A24 2.09154 -0.00013 0.00004 -0.00045 -0.00041 2.09112 A25 2.11647 0.00008 -0.00007 0.00038 0.00030 2.11677 A26 2.07369 0.00001 0.00005 0.00002 0.00007 2.07376 A27 2.10438 0.00003 -0.00015 0.00014 -0.00001 2.10437 A28 2.10511 -0.00004 0.00010 -0.00016 -0.00006 2.10506 A29 2.07548 0.00000 -0.00008 -0.00003 -0.00011 2.07537 A30 2.11740 0.00000 0.00016 0.00000 0.00016 2.11756 A31 2.09031 0.00000 -0.00008 0.00003 -0.00005 2.09026 A32 2.13507 -0.00002 0.00002 -0.00003 -0.00001 2.13505 A33 2.03239 0.00002 0.00003 0.00004 0.00008 2.03247 A34 2.11573 0.00000 -0.00005 -0.00002 -0.00006 2.11566 A35 3.14163 0.00002 -0.00038 0.00010 -0.00028 3.14135 A36 3.11368 0.00018 0.00608 0.00349 0.00941 3.12309 A37 3.13360 0.00006 0.00085 0.00022 0.00106 3.13466 A38 3.22450 -0.00029 -0.00145 -0.00182 -0.00313 3.22137 D1 1.63892 0.00008 0.00725 0.01011 0.01718 1.65609 D2 -1.50325 0.00007 0.00741 0.00975 0.01700 -1.48625 D3 -1.51527 -0.00005 0.00660 0.00822 0.01502 -1.50025 D4 1.62575 -0.00005 0.00676 0.00785 0.01484 1.64059 D5 0.06452 -0.00005 0.02827 -0.00210 0.02604 0.09056 D6 -3.11083 0.00010 0.01513 0.00105 0.01609 -3.09474 D7 0.09210 0.00010 -0.01228 0.00647 -0.00581 0.08629 D8 -3.01530 -0.00005 0.00102 0.00327 0.00423 -3.01107 D9 1.73262 -0.00004 0.02144 0.00972 0.03110 1.76372 D10 -1.41225 -0.00002 0.02230 0.00970 0.03192 -1.38033 D11 -1.44299 0.00011 0.00822 0.01290 0.02115 -1.42184 D12 1.69532 0.00013 0.00908 0.01288 0.02198 1.71730 D13 -0.12357 -0.00007 -0.03576 -0.00411 -0.03959 -0.16317 D14 0.01994 0.00015 0.02792 0.00601 0.03389 0.05383 D15 0.13560 -0.00010 -0.01204 -0.00169 -0.01389 0.12171 D16 -0.19257 -0.00003 0.00375 -0.00473 -0.00087 -0.19344 D17 3.14009 -0.00002 0.00045 0.00016 0.00060 3.14069 D18 -0.00194 0.00004 0.00096 0.00143 0.00238 0.00044 D19 0.00172 -0.00004 -0.00040 0.00018 -0.00021 0.00151 D20 -3.14031 0.00002 0.00012 0.00145 0.00157 -3.13874 D21 -3.13828 0.00000 -0.00046 -0.00030 -0.00075 -3.13903 D22 0.00530 0.00001 -0.00057 0.00052 -0.00004 0.00526 D23 0.00010 0.00002 0.00038 -0.00032 0.00006 0.00016 D24 -3.13951 0.00003 0.00027 0.00050 0.00077 -3.13873 D25 -0.00234 0.00003 0.00042 -0.00021 0.00021 -0.00213 D26 -3.14049 -0.00002 0.00002 -0.00105 -0.00103 -3.14152 D27 3.13971 -0.00003 -0.00012 -0.00153 -0.00165 3.13806 D28 0.00155 -0.00009 -0.00052 -0.00237 -0.00289 -0.00134 D29 0.00113 -0.00001 -0.00042 0.00036 -0.00006 0.00107 D30 -3.14060 -0.00001 -0.00035 0.00004 -0.00031 -3.14091 D31 3.13924 0.00004 -0.00001 0.00121 0.00120 3.14043 D32 -0.00250 0.00004 0.00006 0.00089 0.00095 -0.00155 D33 0.00056 0.00000 0.00040 -0.00048 -0.00008 0.00048 D34 3.14059 0.00001 0.00016 -0.00002 0.00014 3.14073 D35 -3.14089 0.00000 0.00034 -0.00017 0.00017 -3.14072 D36 -0.00086 0.00001 0.00009 0.00030 0.00039 -0.00047 D37 -0.00122 0.00000 -0.00040 0.00047 0.00008 -0.00114 D38 3.13829 -0.00001 -0.00028 -0.00039 -0.00066 3.13762 D39 -3.14127 -0.00001 -0.00015 0.00001 -0.00014 -3.14141 D40 -0.00176 -0.00002 -0.00004 -0.00085 -0.00088 -0.00265 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.090328 0.001800 NO RMS Displacement 0.015326 0.001200 NO Predicted change in Energy=-1.227140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:01:09 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 0.035952 -0.048383 0.000575 2 47 0 0.016928 -0.144482 2.813820 3 47 0 2.462669 0.070120 1.428341 4 47 0 2.439248 -0.262583 4.332478 5 47 0 -0.001530 -0.293700 5.645139 6 47 0 -2.425018 -0.147593 4.310188 7 47 0 -2.407928 -0.265264 1.390051 8 7 0 0.067124 0.122792 -2.321401 9 6 0 -0.042390 -0.984885 -3.104503 10 6 0 -0.028327 -0.917301 -4.507118 11 6 0 0.101075 0.340598 -5.126683 12 6 0 0.213226 1.487199 -4.317627 13 6 0 0.192840 1.337555 -2.921270 14 1 0 0.114454 0.424325 -6.209834 15 1 0 -0.143608 -1.934275 -2.588254 16 1 0 -0.118648 -1.827198 -5.092213 17 1 0 0.315603 2.476725 -4.752110 18 1 0 0.280253 2.195493 -2.262209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.814950 0.000000 3 Ag 2.818070 2.819088 0.000000 4 Ag 4.958538 2.861452 2.923225 0.000000 5 Ag 5.650017 2.835309 4.897553 2.771542 0.000000 6 Ag 4.963767 2.863953 5.678197 4.865676 2.770692 7 Ag 2.819615 2.814539 4.882281 5.670362 4.888491 8 N 2.328486 5.142417 4.449942 7.074574 7.977716 9 C 3.244177 5.977988 5.285360 7.873305 8.776995 10 C 4.591127 7.361754 6.512276 9.200871 10.171427 11 C 5.142404 7.955750 6.972706 9.762510 10.790969 12 C 4.586535 7.318363 6.331213 9.101715 10.122965 13 C 3.237687 5.926098 5.067311 7.760390 8.722508 14 H 6.228868 9.042090 7.998832 10.817433 11.877265 15 H 3.207938 5.693113 5.190696 7.573786 8.396454 16 H 5.396719 8.084260 7.265029 9.890180 10.846938 17 H 5.389099 8.012691 6.971343 9.723344 10.764693 18 H 3.196069 5.595614 4.785428 7.361610 8.294676 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.922557 0.000000 8 N 7.089559 4.477873 0.000000 9 C 7.832982 5.129779 1.360952 0.000000 10 C 9.169594 6.392515 2.422449 1.404313 0.000000 11 C 9.781309 7.009278 2.813929 2.422127 1.408161 12 C 9.169082 6.520671 2.422368 2.765539 2.424020 13 C 7.832805 5.283986 1.360624 2.341502 2.765538 14 H 10.837291 8.037176 3.900394 3.413731 2.172462 15 H 7.482350 4.872335 2.084980 1.085402 2.174755 16 H 9.825760 7.049836 3.393283 2.160162 1.085545 17 H 9.824627 7.256877 3.392799 3.850391 3.420194 18 H 7.483645 5.159520 2.084471 3.305808 3.850237 11 12 13 14 15 11 C 0.000000 12 C 1.407779 0.000000 13 C 2.422021 1.404500 0.000000 14 H 1.086465 2.172535 3.413911 0.000000 15 H 3.417388 3.850265 3.305899 4.329599 0.000000 16 H 2.179176 3.419847 3.850413 2.524435 2.506371 17 H 2.179304 1.085550 2.159804 2.525425 4.934579 18 H 3.417302 2.175067 1.085385 4.329928 4.164246 16 17 18 16 H 0.000000 17 H 4.339125 0.000000 18 H 4.934581 2.505982 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 -2.100308 -0.013589 -0.044451 2 47 0 0.714185 0.000259 0.004345 3 47 0 -0.707761 2.433389 0.076478 4 47 0 2.209753 2.437261 -0.106132 5 47 0 3.549462 0.013391 0.001025 6 47 0 2.235912 -2.421656 0.148908 7 47 0 -0.674274 -2.444874 -0.118708 8 7 0 -4.428227 -0.006944 0.006521 9 6 0 -5.151865 -0.157832 -1.136181 10 6 0 -6.556169 -0.159601 -1.141006 11 6 0 -7.241213 -0.002308 0.079195 12 6 0 -6.493693 0.152652 1.262007 13 6 0 -5.091336 0.145686 1.184777 14 1 0 -8.327324 -0.000259 0.106876 15 1 0 -4.586225 -0.279483 -2.054522 16 1 0 -7.092496 -0.283172 -2.076683 17 1 0 -6.979766 0.277638 2.224572 18 1 0 -4.478433 0.265809 2.072461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924157 0.0859911 0.0607307 Leave Link 202 at Wed Jul 16 12:01:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1824.2200036773 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 12:01:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4348 LenP2D= 18210. 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 12:01:48 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:01:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10070.7303729260 Leave Link 401 at Wed Jul 16 12:02:19 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= -1268.86413099559 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86413099559 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=2.97D-04 MaxDP=7.24D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86434081140 Delta-E= -0.000209815812 Rises=F Damp=T DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86434081140 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D+01 0.432D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=6.25D-03 DE=-2.10D-04 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86504798949 Delta-E= -0.000707178087 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86504798949 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 7.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D+00 0.116D+01 0.741D+00 Coeff: -0.898D+00 0.116D+01 0.741D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.46D-06 MaxDP=3.59D-04 DE=-7.07D-04 OVMax= 5.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86504807203 Delta-E= -0.000000082542 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86504807203 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 6.29D-05 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.197D+00 0.511D+00 0.447D+00 Coeff: -0.155D+00 0.197D+00 0.511D+00 0.447D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=2.39D-04 DE=-8.25D-08 OVMax= 2.04D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86504860848 Delta-E= -0.000000536449 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86504860848 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.544D-02 0.179D+00 0.214D+00 0.610D+00 Coeff: 0.315D-02-0.544D-02 0.179D+00 0.214D+00 0.610D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=4.73D-05 DE=-5.36D-07 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86504862241 Delta-E= -0.000000013927 Rises=F Damp=F DIIS: error= 6.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86504862241 IErMin= 6 ErrMin= 6.67D-06 ErrMax= 6.67D-06 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-01-0.445D-01 0.175D-01 0.512D-01 0.412D+00 0.530D+00 Coeff: 0.341D-01-0.445D-01 0.175D-01 0.512D-01 0.412D+00 0.530D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=2.12D-05 DE=-1.39D-08 OVMax= 7.96D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86504863121 Delta-E= -0.000000008800 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86504863121 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.279D-01-0.783D-02 0.113D-01 0.201D+00 0.330D+00 Coeff-Com: 0.472D+00 Coeff: 0.215D-01-0.279D-01-0.783D-02 0.113D-01 0.201D+00 0.330D+00 Coeff: 0.472D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=7.82D-06 DE=-8.80D-09 OVMax= 3.36D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86504863243 Delta-E= -0.000000001225 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86504863243 IErMin= 8 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-04-0.877D-04-0.370D-02-0.453D-02-0.132D-01-0.112D-02 Coeff-Com: 0.125D+00 0.897D+00 Coeff: 0.932D-04-0.877D-04-0.370D-02-0.453D-02-0.132D-01-0.112D-02 Coeff: 0.125D+00 0.897D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=5.22D-06 DE=-1.22D-09 OVMax= 3.41D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86504863265 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86504863265 IErMin= 9 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.714D-02 0.110D-03-0.529D-02-0.598D-01-0.830D-01 Coeff-Com: -0.646D-01 0.501D+00 0.710D+00 Coeff: -0.549D-02 0.714D-02 0.110D-03-0.529D-02-0.598D-01-0.830D-01 Coeff: -0.646D-01 0.501D+00 0.710D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=2.10D-06 DE=-2.21D-10 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86504863271 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86504863271 IErMin=10 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.310D-02 0.663D-03-0.151D-02-0.235D-01-0.359D-01 Coeff-Com: -0.503D-01 0.663D-01 0.310D+00 0.733D+00 Coeff: -0.239D-02 0.310D-02 0.663D-03-0.151D-02-0.235D-01-0.359D-01 Coeff: -0.503D-01 0.663D-01 0.310D+00 0.733D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=2.15D-06 DE=-5.55D-11 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86504863273 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86504863273 IErMin=11 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D-03-0.126D-02 0.284D-03 0.133D-02 0.119D-01 0.142D-01 Coeff-Com: 0.484D-02-0.163D+00-0.149D+00 0.407D+00 0.873D+00 Coeff: 0.969D-03-0.126D-02 0.284D-03 0.133D-02 0.119D-01 0.142D-01 Coeff: 0.484D-02-0.163D+00-0.149D+00 0.407D+00 0.873D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=1.23D-06 DE=-1.91D-11 OVMax= 8.82D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86504863273 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86504863273 IErMin=12 ErrMin= 8.28D-08 ErrMax= 8.28D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 4.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.197D-02-0.616D-04 0.143D-02 0.166D-01 0.228D-01 Coeff-Com: 0.205D-01-0.130D+00-0.206D+00 0.708D-02 0.570D+00 0.698D+00 Coeff: 0.152D-02-0.197D-02-0.616D-04 0.143D-02 0.166D-01 0.228D-01 Coeff: 0.205D-01-0.130D+00-0.206D+00 0.708D-02 0.570D+00 0.698D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.01D-06 DE=-5.46D-12 OVMax= 5.62D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86504863273 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86504863273 IErMin=13 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 5.39D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.669D-03-0.157D-03 0.315D-03 0.511D-02 0.805D-02 Coeff-Com: 0.989D-02-0.112D-01-0.617D-01-0.163D+00-0.190D-01 0.403D+00 Coeff-Com: 0.829D+00 Coeff: 0.516D-03-0.669D-03-0.157D-03 0.315D-03 0.511D-02 0.805D-02 Coeff: 0.989D-02-0.112D-01-0.617D-01-0.163D+00-0.190D-01 0.403D+00 Coeff: 0.829D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=5.40D-07 DE= 1.36D-12 OVMax= 3.57D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86504863274 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86504863274 IErMin=14 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 5.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.883D-04-0.789D-04-0.166D-03-0.109D-02-0.958D-03 Coeff-Com: 0.137D-02 0.260D-01 0.112D-01-0.980D-01-0.154D+00 0.775D-01 Coeff-Com: 0.484D+00 0.654D+00 Coeff: -0.672D-04 0.883D-04-0.789D-04-0.166D-03-0.109D-02-0.958D-03 Coeff: 0.137D-02 0.260D-01 0.112D-01-0.980D-01-0.154D+00 0.775D-01 Coeff: 0.484D+00 0.654D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=1.72D-07 DE=-7.73D-12 OVMax= 1.17D-06 SCF Done: E(UB+HF-LYP) = -1268.86504863 A.U. after 14 cycles Convg = 0.5004D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245606151299D+02 PE=-6.418181940746D+03 EE= 2.700536273306D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:06:09 2008, MaxMem= 1009254400 cpu: 869.4 (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= 4348 LenP2D= 18210. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:06:30 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 12:06:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:07:54 2008, MaxMem= 1009254400 cpu: 249.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.35715011D+00-3.15115683D-03 3.10878166D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000155167 0.000520425 -0.000013971 2 47 0.000090218 -0.000203552 -0.000215238 3 47 -0.000013854 0.000023390 0.000063134 4 47 -0.000199010 -0.000078401 0.000082489 5 47 0.000112141 0.000096188 0.000215575 6 47 0.000069588 0.000003872 0.000080511 7 47 0.000125123 -0.000096232 -0.000187532 8 7 -0.000151962 -0.000423596 -0.000068443 9 6 0.000052049 0.000045194 0.000093240 10 6 -0.000077373 0.000208072 -0.000195083 11 6 0.000022781 -0.000220927 0.000042126 12 6 -0.000010334 0.000050208 0.000086750 13 6 0.000122113 0.000079636 -0.000027736 14 1 -0.000007456 0.000030722 0.000000181 15 1 -0.000033630 0.000010450 -0.000005764 16 1 0.000044593 -0.000034878 0.000057235 17 1 -0.000021213 -0.000006347 -0.000010863 18 1 0.000031394 -0.000004224 0.000003391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520425 RMS 0.000135378 Leave Link 716 at Wed Jul 16 12:08:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268704 RMS 0.000066284 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 7 8 9 10 11 12 13 14 Trust test= 1.37D+00 RLast= 9.11D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00053 0.00209 0.00653 0.01227 0.01782 Eigenvalues --- 0.01931 0.02008 0.02099 0.02138 0.02211 Eigenvalues --- 0.02291 0.02395 0.03281 0.03850 0.04990 Eigenvalues --- 0.06350 0.07071 0.07780 0.08390 0.08480 Eigenvalues --- 0.08978 0.09581 0.10106 0.10749 0.11932 Eigenvalues --- 0.12816 0.15702 0.15951 0.16001 0.16008 Eigenvalues --- 0.16030 0.16297 0.21581 0.22016 0.22145 Eigenvalues --- 0.23347 0.24951 0.31094 0.35013 0.35173 Eigenvalues --- 0.35348 0.35718 0.36354 0.42656 0.43506 Eigenvalues --- 0.46688 0.50032 0.522411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.20218910D-06. Quartic linear search produced a step of 0.61801. Iteration 1 RMS(Cart)= 0.01468189 RMS(Int)= 0.00012524 Iteration 2 RMS(Cart)= 0.00009639 RMS(Int)= 0.00006162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31948 0.00005 -0.00059 0.00093 0.00032 5.31980 R2 5.32538 0.00009 -0.00044 0.00124 0.00082 5.32620 R3 5.32830 -0.00013 0.00023 -0.00216 -0.00188 5.32642 R4 4.40020 0.00000 0.00280 0.00122 0.00402 4.40422 R5 5.32730 -0.00011 0.00167 -0.00043 0.00120 5.32851 R6 5.40736 -0.00007 0.00117 0.00011 0.00114 5.40850 R7 5.35796 0.00023 -0.00272 0.00260 -0.00016 5.35780 R8 5.41209 -0.00006 0.00165 -0.00019 0.00142 5.41350 R9 5.31871 -0.00002 0.00120 0.00008 0.00123 5.31993 R10 5.52410 0.00007 0.00246 0.00156 0.00409 5.52819 R11 5.23746 -0.00013 0.00254 -0.00048 0.00213 5.23959 R12 5.23585 0.00000 0.00300 0.00158 0.00464 5.24049 R13 5.52283 0.00012 -0.00101 0.00243 0.00147 5.52430 R14 2.57183 -0.00009 -0.00002 -0.00016 -0.00018 2.57165 R15 2.57121 0.00006 -0.00022 0.00002 -0.00019 2.57102 R16 2.65377 0.00007 0.00014 0.00022 0.00036 2.65413 R17 2.05111 -0.00001 -0.00005 -0.00004 -0.00008 2.05103 R18 2.66104 -0.00015 -0.00020 -0.00031 -0.00051 2.66053 R19 2.05138 -0.00001 0.00010 0.00007 0.00018 2.05156 R20 2.66032 0.00006 -0.00001 0.00012 0.00010 2.66042 R21 2.05312 0.00000 0.00001 0.00001 0.00002 2.05314 R22 2.65412 -0.00005 0.00009 -0.00005 0.00003 2.65415 R23 2.05139 0.00000 -0.00001 -0.00001 -0.00002 2.05138 R24 2.05108 0.00000 0.00001 0.00000 0.00001 2.05109 A1 2.09433 -0.00003 0.00081 -0.00018 0.00057 2.09490 A2 2.08359 0.00009 -0.00015 0.00063 0.00050 2.08409 A3 2.10443 -0.00005 -0.00087 -0.00020 -0.00107 2.10336 A4 2.12480 0.00007 -0.00067 0.00080 0.00009 2.12489 A5 2.12700 -0.00001 -0.00083 -0.00049 -0.00133 2.12567 A6 2.09489 -0.00001 0.00010 -0.00007 -0.00020 2.09468 A7 3.05901 -0.00008 -0.00808 -0.00075 -0.00918 3.04984 A8 2.09682 -0.00001 -0.00018 -0.00037 -0.00056 2.09626 A9 2.03136 -0.00006 0.00152 -0.00028 0.00126 2.03262 A10 3.05251 0.00002 -0.00128 -0.00200 -0.00337 3.04913 A11 2.09126 0.00002 0.00050 0.00041 0.00094 2.09220 A12 2.08478 0.00000 -0.00110 0.00021 -0.00100 2.08378 A13 2.07015 0.00004 -0.00181 0.00027 -0.00182 2.06833 A14 2.14303 -0.00007 0.00075 -0.00074 -0.00007 2.14296 A15 2.06482 0.00005 -0.00060 -0.00002 -0.00065 2.06418 A16 2.08789 0.00000 -0.00020 -0.00033 -0.00059 2.08729 A17 2.10934 0.00012 0.00035 0.00056 0.00091 2.11025 A18 2.10193 -0.00012 -0.00049 -0.00064 -0.00114 2.10080 A19 2.07191 0.00000 0.00015 0.00009 0.00023 2.07214 A20 2.13499 -0.00001 -0.00018 -0.00010 -0.00029 2.13471 A21 2.03279 0.00000 0.00000 0.00002 0.00002 2.03281 A22 2.11540 0.00000 0.00018 0.00008 0.00026 2.11567 A23 2.07529 0.00002 0.00007 0.00006 0.00013 2.07542 A24 2.09112 -0.00007 -0.00026 -0.00043 -0.00068 2.09044 A25 2.11677 0.00006 0.00019 0.00037 0.00055 2.11733 A26 2.07376 0.00000 0.00004 0.00002 0.00006 2.07382 A27 2.10437 0.00003 -0.00001 0.00015 0.00015 2.10452 A28 2.10506 -0.00003 -0.00004 -0.00017 -0.00021 2.10485 A29 2.07537 0.00000 -0.00007 -0.00002 -0.00009 2.07528 A30 2.11756 -0.00001 0.00010 -0.00002 0.00008 2.11763 A31 2.09026 0.00001 -0.00003 0.00004 0.00001 2.09027 A32 2.13505 -0.00002 -0.00001 -0.00004 -0.00005 2.13500 A33 2.03247 0.00001 0.00005 0.00002 0.00007 2.03253 A34 2.11566 0.00001 -0.00004 0.00002 -0.00002 2.11564 A35 3.14135 0.00002 -0.00017 0.00028 0.00019 3.14154 A36 3.12309 0.00013 0.00581 0.00308 0.00885 3.13194 A37 3.13466 0.00004 0.00065 0.00014 0.00079 3.13544 A38 3.22137 -0.00027 -0.00193 -0.00208 -0.00398 3.21739 D1 1.65609 0.00005 0.01061 0.00866 0.01920 1.67529 D2 -1.48625 0.00005 0.01050 0.00924 0.01970 -1.46655 D3 -1.50025 -0.00001 0.00928 0.00554 0.01488 -1.48537 D4 1.64059 -0.00001 0.00917 0.00612 0.01538 1.65597 D5 0.09056 -0.00006 0.01609 -0.00763 0.00842 0.09898 D6 -3.09474 0.00010 0.00995 -0.00139 0.00852 -3.08622 D7 0.08629 0.00010 -0.00359 0.01092 0.00733 0.09362 D8 -3.01107 -0.00006 0.00261 0.00459 0.00719 -3.00388 D9 1.76372 -0.00004 0.01922 0.00563 0.02484 1.78856 D10 -1.38033 -0.00002 0.01973 0.00645 0.02616 -1.35417 D11 -1.42184 0.00012 0.01307 0.01191 0.02498 -1.39686 D12 1.71730 0.00014 0.01358 0.01272 0.02630 1.74360 D13 -0.16317 -0.00006 -0.02447 0.00151 -0.02286 -0.18603 D14 0.05383 0.00012 0.02094 0.00111 0.02202 0.07585 D15 0.12171 -0.00006 -0.00859 0.00215 -0.00649 0.11522 D16 -0.19344 -0.00005 -0.00054 -0.00825 -0.00875 -0.20220 D17 3.14069 -0.00001 0.00037 0.00011 0.00048 3.14117 D18 0.00044 0.00002 0.00147 0.00083 0.00229 0.00273 D19 0.00151 -0.00002 -0.00013 -0.00069 -0.00082 0.00069 D20 -3.13874 0.00000 0.00097 0.00002 0.00100 -3.13775 D21 -3.13903 0.00001 -0.00046 0.00019 -0.00027 -3.13930 D22 0.00526 0.00000 -0.00002 -0.00003 -0.00004 0.00521 D23 0.00016 0.00003 0.00004 0.00099 0.00102 0.00118 D24 -3.13873 0.00002 0.00048 0.00077 0.00125 -3.13749 D25 -0.00213 0.00001 0.00013 0.00038 0.00051 -0.00163 D26 -3.14152 -0.00001 -0.00064 -0.00063 -0.00127 3.14040 D27 3.13806 -0.00001 -0.00102 -0.00037 -0.00139 3.13666 D28 -0.00134 -0.00003 -0.00179 -0.00138 -0.00316 -0.00450 D29 0.00107 0.00000 -0.00004 -0.00034 -0.00038 0.00070 D30 -3.14091 0.00000 -0.00019 0.00005 -0.00014 -3.14104 D31 3.14043 0.00002 0.00074 0.00068 0.00142 -3.14133 D32 -0.00155 0.00002 0.00059 0.00107 0.00166 0.00011 D33 0.00048 0.00001 -0.00005 0.00062 0.00057 0.00105 D34 3.14073 0.00001 0.00009 0.00044 0.00053 3.14125 D35 -3.14072 0.00000 0.00010 0.00022 0.00033 -3.14040 D36 -0.00047 0.00000 0.00024 0.00005 0.00029 -0.00019 D37 -0.00114 -0.00002 0.00005 -0.00096 -0.00091 -0.00205 D38 3.13762 -0.00001 -0.00041 -0.00074 -0.00115 3.13648 D39 -3.14141 -0.00002 -0.00009 -0.00079 -0.00087 3.14090 D40 -0.00265 -0.00001 -0.00055 -0.00056 -0.00111 -0.00375 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.069844 0.001800 NO RMS Displacement 0.014690 0.001200 NO Predicted change in Energy=-1.138084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:08:16 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 0.037397 -0.049552 0.001883 2 47 0 0.017652 -0.150785 2.815111 3 47 0 2.461350 0.105104 1.431744 4 47 0 2.440461 -0.249135 4.335534 5 47 0 -0.002072 -0.280087 5.647318 6 47 0 -2.427471 -0.165716 4.307651 7 47 0 -2.404032 -0.302223 1.387598 8 7 0 0.066736 0.121479 -2.322259 9 6 0 -0.054958 -0.984260 -3.106137 10 6 0 -0.041621 -0.915202 -4.508879 11 6 0 0.100649 0.341625 -5.127189 12 6 0 0.225550 1.486264 -4.317128 13 6 0 0.205266 1.335346 -2.920889 14 1 0 0.113935 0.426458 -6.210266 15 1 0 -0.167128 -1.932778 -2.590642 16 1 0 -0.140745 -1.824058 -5.094340 17 1 0 0.337623 2.475131 -4.750699 18 1 0 0.303332 2.191534 -2.261040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815118 0.000000 3 Ag 2.818505 2.819724 0.000000 4 Ag 4.959343 2.862055 2.925392 0.000000 5 Ag 5.650278 2.835226 4.897743 2.772670 0.000000 6 Ag 4.962731 2.864703 5.678447 4.868726 2.773148 7 Ag 2.818621 2.815188 4.882602 5.671177 4.890309 8 N 2.330611 5.144814 4.452749 7.078003 7.979984 9 C 3.246844 5.980061 5.301969 7.883272 8.781892 10 C 4.593753 7.364013 6.526629 9.210213 10.176113 11 C 5.144356 7.957983 6.974844 9.765594 10.792918 12 C 4.587809 7.320655 6.321070 9.098681 10.122351 13 C 3.238629 5.928363 5.054584 7.756439 8.721628 14 H 6.230830 9.044331 8.000871 10.820492 11.879182 15 H 3.210850 5.694894 5.219334 7.589868 8.403727 16 H 5.399269 8.086060 7.285763 9.902804 10.852940 17 H 5.389916 8.014942 6.953404 9.716129 10.762220 18 H 3.195935 5.597801 4.758874 7.351120 8.291218 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.923336 0.000000 8 N 7.089376 4.477416 0.000000 9 C 7.827074 5.116344 1.360857 0.000000 10 C 9.164345 6.381628 2.422345 1.404505 0.000000 11 C 9.780848 7.009309 2.813760 2.422155 1.407892 12 C 9.173569 6.531255 2.422264 2.765623 2.423879 13 C 7.838130 5.296521 1.360523 2.341496 2.765435 14 H 10.836789 8.037330 3.900236 3.413835 2.172318 15 H 7.471152 4.846529 2.084873 1.085359 2.175051 16 H 9.817161 7.032352 3.393022 2.159994 1.085638 17 H 9.832269 7.273861 3.392695 3.850466 3.420038 18 H 7.494104 5.182779 2.084431 3.305787 3.850141 11 12 13 14 15 11 C 0.000000 12 C 1.407834 0.000000 13 C 2.422021 1.404518 0.000000 14 H 1.086476 2.172468 3.413857 0.000000 15 H 3.417409 3.850299 3.305809 4.329742 0.000000 16 H 2.179343 3.420010 3.850383 2.524871 2.506196 17 H 2.179392 1.085542 2.159822 2.525358 4.934600 18 H 3.417317 2.175076 1.085392 4.329868 4.164123 16 17 18 16 H 0.000000 17 H 4.339349 0.000000 18 H 4.934549 2.505994 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 -2.099708 -0.012484 -0.044096 2 47 0 0.715071 0.000262 -0.002300 3 47 0 -0.706176 2.434087 0.083677 4 47 0 2.211949 2.436713 -0.122383 5 47 0 3.550234 0.012148 0.012443 6 47 0 2.233078 -2.423901 0.157743 7 47 0 -0.676305 -2.443883 -0.126836 8 7 0 -4.429728 -0.006491 0.008056 9 6 0 -5.154856 -0.182626 -1.129967 10 6 0 -6.559357 -0.184748 -1.132408 11 6 0 -7.242435 -0.000202 0.084764 12 6 0 -6.493177 0.181039 1.262797 13 6 0 -5.090923 0.172850 1.183505 14 1 0 -8.328509 0.002411 0.114204 15 1 0 -4.590496 -0.326063 -2.045897 16 1 0 -7.096620 -0.327856 -2.064867 17 1 0 -6.977780 0.327061 2.223130 18 1 0 -4.476677 0.313753 2.067205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1922860 0.0859631 0.0607113 Leave Link 202 at Wed Jul 16 12:08:27 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 1823.8368326586 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 12:08:38 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= 4348 LenP2D= 18208. 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 12:08:54 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:09:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10071.2030822268 Leave Link 401 at Wed Jul 16 12:09:25 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= -1268.86415753144 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86415753144 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=2.13D-04 MaxDP=7.30D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86436474291 Delta-E= -0.000207211473 Rises=F Damp=T DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86436474291 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-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= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=6.30D-03 DE=-2.07D-04 OVMax= 1.52D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86506312926 Delta-E= -0.000698386352 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86506312926 IErMin= 3 ErrMin= 4.30D-05 ErrMax= 4.30D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 7.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D+00 0.111D+01 0.752D+00 Coeff: -0.860D+00 0.111D+01 0.752D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=3.26D-04 DE=-6.98D-04 OVMax= 4.48D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86506318707 Delta-E= -0.000000057813 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86506318707 IErMin= 3 ErrMin= 4.30D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D+00 0.200D+00 0.513D+00 0.444D+00 Coeff: -0.157D+00 0.200D+00 0.513D+00 0.444D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=2.25D-04 DE=-5.78D-08 OVMax= 2.02D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86506368034 Delta-E= -0.000000493267 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86506368034 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.438D-02 0.177D+00 0.214D+00 0.612D+00 Coeff: 0.236D-02-0.438D-02 0.177D+00 0.214D+00 0.612D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.70D-05 DE=-4.93D-07 OVMax= 1.09D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86506369288 Delta-E= -0.000000012536 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86506369288 IErMin= 6 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-01-0.427D-01 0.189D-01 0.548D-01 0.413D+00 0.524D+00 Coeff: 0.328D-01-0.427D-01 0.189D-01 0.548D-01 0.413D+00 0.524D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=1.98D-05 DE=-1.25D-08 OVMax= 6.45D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86506370077 Delta-E= -0.000000007889 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86506370077 IErMin= 7 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.272D-01-0.616D-02 0.144D-01 0.206D+00 0.328D+00 Coeff-Com: 0.465D+00 Coeff: 0.210D-01-0.272D-01-0.616D-02 0.144D-01 0.206D+00 0.328D+00 Coeff: 0.465D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=7.17D-06 DE=-7.89D-09 OVMax= 2.54D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86506370178 Delta-E= -0.000000001016 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86506370178 IErMin= 8 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.328D-02-0.343D-02-0.170D-02 0.146D-01 0.371D-01 Coeff-Com: 0.147D+00 0.807D+00 Coeff: 0.255D-02-0.328D-02-0.343D-02-0.170D-02 0.146D-01 0.371D-01 Coeff: 0.147D+00 0.807D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=3.05D-06 DE=-1.02D-09 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86506370188 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86506370188 IErMin= 9 ErrMin= 4.71D-07 ErrMax= 4.71D-07 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-02 0.635D-02 0.129D-03-0.505D-02-0.541D-01-0.757D-01 Coeff-Com: -0.716D-01 0.440D+00 0.765D+00 Coeff: -0.489D-02 0.635D-02 0.129D-03-0.505D-02-0.541D-01-0.757D-01 Coeff: -0.716D-01 0.440D+00 0.765D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=2.27D-06 DE=-9.69D-11 OVMax= 1.42D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86506370193 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86506370193 IErMin=10 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.341D-02 0.614D-03-0.198D-02-0.267D-01-0.403D-01 Coeff-Com: -0.587D-01 0.628D-01 0.361D+00 0.702D+00 Coeff: -0.263D-02 0.341D-02 0.614D-03-0.198D-02-0.267D-01-0.403D-01 Coeff: -0.587D-01 0.628D-01 0.361D+00 0.702D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=1.47D-06 DE=-4.77D-11 OVMax= 5.89D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86506370195 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86506370195 IErMin=11 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 9.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.878D-03 0.284D-03 0.110D-02 0.888D-02 0.103D-01 Coeff-Com: 0.216D-02-0.160D+00-0.151D+00 0.427D+00 0.861D+00 Coeff: 0.673D-03-0.878D-03 0.284D-03 0.110D-02 0.888D-02 0.103D-01 Coeff: 0.216D-02-0.160D+00-0.151D+00 0.427D+00 0.861D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.09D-06 DE=-2.73D-11 OVMax= 4.41D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86506370195 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86506370195 IErMin=12 ErrMin= 8.41D-08 ErrMax= 8.41D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.171D-02-0.367D-04 0.137D-02 0.148D-01 0.204D-01 Coeff-Com: 0.209D-01-0.121D+00-0.215D+00 0.407D-01 0.546D+00 0.693D+00 Coeff: 0.132D-02-0.171D-02-0.367D-04 0.137D-02 0.148D-01 0.204D-01 Coeff: 0.209D-01-0.121D+00-0.215D+00 0.407D-01 0.546D+00 0.693D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=6.29D-07 DE=-4.55D-13 OVMax= 2.68D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86506370195 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86506370195 IErMin=13 ErrMin= 4.50D-08 ErrMax= 4.50D-08 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.603D-03-0.153D-03 0.306D-03 0.468D-02 0.740D-02 Coeff-Com: 0.104D-01 0.805D-03-0.526D-01-0.163D+00-0.707D-01 0.380D+00 Coeff-Com: 0.883D+00 Coeff: 0.465D-03-0.603D-03-0.153D-03 0.306D-03 0.468D-02 0.740D-02 Coeff: 0.104D-01 0.805D-03-0.526D-01-0.163D+00-0.707D-01 0.380D+00 Coeff: 0.883D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.58D-09 MaxDP=4.33D-07 DE= 2.27D-12 OVMax= 1.81D-06 SCF Done: E(UB+HF-LYP) = -1268.86506370 A.U. after 13 cycles Convg = 0.9576D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245609680546D+02 PE=-6.417419149975D+03 EE= 2.700156285560D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:12:58 2008, MaxMem= 1009254400 cpu: 805.4 (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= 4348 LenP2D= 18208. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:13:20 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 12:13:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:14:44 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.35444982D+00-1.93126466D-03 3.49351384D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000104441 0.000463329 -0.000136256 2 47 0.000090762 -0.000138808 -0.000203281 3 47 -0.000074637 0.000011737 0.000120484 4 47 -0.000294174 -0.000059696 0.000036583 5 47 0.000041095 0.000063418 0.000093301 6 47 0.000243910 0.000008637 0.000104682 7 47 0.000106883 -0.000105707 -0.000113651 8 7 -0.000048902 -0.000466297 0.000127248 9 6 -0.000131538 0.000180119 -0.000017087 10 6 0.000074885 -0.000125174 -0.000004381 11 6 -0.000008276 -0.000028588 -0.000041447 12 6 -0.000012781 0.000028016 0.000102056 13 6 0.000110467 0.000136821 -0.000100157 14 1 -0.000005414 0.000014847 0.000003669 15 1 0.000022626 -0.000017492 0.000002596 16 1 -0.000017710 0.000057667 0.000035164 17 1 0.000000495 -0.000008361 -0.000019575 18 1 0.000006751 -0.000014467 0.000010054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466297 RMS 0.000130110 Leave Link 716 at Wed Jul 16 12:14:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236110 RMS 0.000063232 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 7 8 9 10 11 12 13 14 15 Trust test= 1.32D+00 RLast= 7.43D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00040 0.00184 0.00573 0.01224 0.01670 Eigenvalues --- 0.01809 0.01937 0.02010 0.02139 0.02208 Eigenvalues --- 0.02310 0.02398 0.03316 0.03507 0.05521 Eigenvalues --- 0.06404 0.07048 0.07712 0.08274 0.08531 Eigenvalues --- 0.09071 0.09584 0.10227 0.10734 0.11919 Eigenvalues --- 0.12822 0.14378 0.15999 0.16006 0.16011 Eigenvalues --- 0.16019 0.16823 0.21909 0.22026 0.22053 Eigenvalues --- 0.23485 0.24792 0.31413 0.35016 0.35178 Eigenvalues --- 0.35349 0.36081 0.36371 0.42638 0.43614 Eigenvalues --- 0.46860 0.49776 0.531081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.51954851D-06. Quartic linear search produced a step of 0.71710. Iteration 1 RMS(Cart)= 0.01118756 RMS(Int)= 0.00007436 Iteration 2 RMS(Cart)= 0.00006192 RMS(Int)= 0.00002845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31980 0.00003 0.00023 0.00102 0.00123 5.32103 R2 5.32620 0.00006 0.00059 0.00130 0.00190 5.32810 R3 5.32642 -0.00008 -0.00135 -0.00229 -0.00359 5.32283 R4 4.40422 -0.00012 0.00288 -0.00053 0.00235 4.40657 R5 5.32851 -0.00015 0.00086 -0.00174 -0.00089 5.32762 R6 5.40850 -0.00012 0.00082 -0.00079 -0.00003 5.40847 R7 5.35780 0.00020 -0.00011 0.00372 0.00358 5.36138 R8 5.41350 -0.00011 0.00102 -0.00143 -0.00044 5.41306 R9 5.31993 -0.00005 0.00088 -0.00053 0.00028 5.32021 R10 5.52819 0.00002 0.00294 0.00043 0.00340 5.53159 R11 5.23959 -0.00018 0.00153 -0.00208 -0.00051 5.23907 R12 5.24049 -0.00013 0.00333 -0.00035 0.00302 5.24351 R13 5.52430 0.00010 0.00106 0.00286 0.00396 5.52826 R14 2.57165 -0.00010 -0.00013 -0.00018 -0.00031 2.57134 R15 2.57102 0.00012 -0.00014 0.00019 0.00005 2.57107 R16 2.65413 -0.00002 0.00026 0.00009 0.00035 2.65448 R17 2.05103 0.00001 -0.00006 0.00000 -0.00006 2.05097 R18 2.66053 0.00002 -0.00036 -0.00016 -0.00052 2.66001 R19 2.05156 -0.00007 0.00013 -0.00005 0.00007 2.05163 R20 2.66042 0.00004 0.00008 0.00012 0.00020 2.66062 R21 2.05314 0.00000 0.00001 0.00000 0.00002 2.05316 R22 2.65415 -0.00006 0.00002 -0.00011 -0.00009 2.65406 R23 2.05138 0.00000 -0.00001 0.00000 -0.00002 2.05136 R24 2.05109 0.00000 0.00001 0.00000 0.00001 2.05110 A1 2.09490 -0.00005 0.00041 -0.00060 -0.00022 2.09468 A2 2.08409 0.00008 0.00036 0.00073 0.00110 2.08519 A3 2.10336 -0.00002 -0.00077 0.00018 -0.00060 2.10277 A4 2.12489 0.00006 0.00007 0.00116 0.00123 2.12612 A5 2.12567 0.00002 -0.00096 -0.00010 -0.00111 2.12456 A6 2.09468 -0.00002 -0.00015 -0.00007 -0.00031 2.09437 A7 3.04984 -0.00007 -0.00658 0.00177 -0.00491 3.04493 A8 2.09626 0.00001 -0.00040 -0.00018 -0.00058 2.09568 A9 2.03262 -0.00008 0.00090 -0.00105 -0.00013 2.03249 A10 3.04913 -0.00001 -0.00242 -0.00198 -0.00445 3.04468 A11 2.09220 0.00001 0.00067 0.00020 0.00090 2.09310 A12 2.08378 0.00001 -0.00072 0.00063 -0.00012 2.08366 A13 2.06833 0.00005 -0.00131 0.00106 -0.00036 2.06797 A14 2.14296 -0.00006 -0.00005 -0.00110 -0.00118 2.14177 A15 2.06418 0.00006 -0.00046 0.00041 -0.00008 2.06409 A16 2.08729 -0.00002 -0.00043 -0.00042 -0.00094 2.08635 A17 2.11025 0.00008 0.00065 0.00043 0.00108 2.11133 A18 2.10080 -0.00007 -0.00082 -0.00043 -0.00125 2.09955 A19 2.07214 -0.00001 0.00017 0.00000 0.00016 2.07230 A20 2.13471 0.00004 -0.00020 0.00004 -0.00017 2.13454 A21 2.03281 -0.00002 0.00001 0.00000 0.00001 2.03282 A22 2.11567 -0.00003 0.00019 -0.00004 0.00015 2.11581 A23 2.07542 -0.00002 0.00009 -0.00001 0.00009 2.07550 A24 2.09044 0.00001 -0.00049 -0.00022 -0.00071 2.08974 A25 2.11733 0.00001 0.00040 0.00022 0.00062 2.11795 A26 2.07382 0.00000 0.00004 0.00000 0.00004 2.07386 A27 2.10452 0.00002 0.00011 0.00015 0.00026 2.10477 A28 2.10485 -0.00001 -0.00015 -0.00015 -0.00030 2.10455 A29 2.07528 0.00000 -0.00006 0.00002 -0.00004 2.07524 A30 2.11763 -0.00002 0.00005 -0.00011 -0.00005 2.11758 A31 2.09027 0.00002 0.00001 0.00009 0.00010 2.09037 A32 2.13500 -0.00001 -0.00003 -0.00005 -0.00008 2.13492 A33 2.03253 -0.00001 0.00005 -0.00002 0.00003 2.03256 A34 2.11564 0.00002 -0.00002 0.00007 0.00005 2.11570 A35 3.14154 0.00002 0.00014 0.00039 0.00063 3.14217 A36 3.13194 0.00008 0.00635 0.00091 0.00724 3.13918 A37 3.13544 0.00003 0.00056 -0.00013 0.00043 3.13587 A38 3.21739 -0.00024 -0.00285 -0.00173 -0.00457 3.21282 D1 1.67529 0.00004 0.01377 0.00158 0.01532 1.69061 D2 -1.46655 0.00003 0.01413 0.00167 0.01580 -1.45075 D3 -1.48537 0.00001 0.01067 -0.00049 0.01018 -1.47519 D4 1.65597 0.00001 0.01103 -0.00041 0.01066 1.66663 D5 0.09898 -0.00005 0.00604 -0.01184 -0.00582 0.09316 D6 -3.08622 0.00010 0.00611 -0.00374 0.00236 -3.08386 D7 0.09362 0.00009 0.00526 0.01165 0.01690 0.11051 D8 -3.00388 -0.00007 0.00516 0.00344 0.00859 -2.99529 D9 1.78856 -0.00002 0.01781 -0.00346 0.01436 1.80292 D10 -1.35417 -0.00002 0.01876 -0.00350 0.01525 -1.33892 D11 -1.39686 0.00013 0.01792 0.00467 0.02258 -1.37427 D12 1.74360 0.00013 0.01886 0.00462 0.02347 1.76707 D13 -0.18603 -0.00005 -0.01639 0.00828 -0.00809 -0.19411 D14 0.07585 0.00008 0.01579 -0.00508 0.01069 0.08654 D15 0.11522 -0.00003 -0.00466 0.00497 0.00029 0.11551 D16 -0.20220 -0.00006 -0.00628 -0.00820 -0.01446 -0.21665 D17 3.14117 0.00001 0.00034 -0.00008 0.00026 3.14143 D18 0.00273 -0.00001 0.00164 0.00018 0.00182 0.00455 D19 0.00069 0.00001 -0.00058 -0.00003 -0.00061 0.00008 D20 -3.13775 -0.00001 0.00071 0.00022 0.00094 -3.13681 D21 -3.13930 0.00001 -0.00019 0.00026 0.00008 -3.13923 D22 0.00521 0.00000 -0.00003 0.00031 0.00029 0.00550 D23 0.00118 0.00001 0.00073 0.00022 0.00095 0.00213 D24 -3.13749 0.00000 0.00089 0.00027 0.00116 -3.13633 D25 -0.00163 -0.00002 0.00036 -0.00027 0.00009 -0.00153 D26 3.14040 0.00000 -0.00091 -0.00022 -0.00113 3.13927 D27 3.13666 0.00000 -0.00100 -0.00053 -0.00153 3.13513 D28 -0.00450 0.00002 -0.00227 -0.00048 -0.00275 -0.00725 D29 0.00070 0.00002 -0.00027 0.00038 0.00011 0.00081 D30 -3.14104 0.00002 -0.00010 0.00031 0.00021 -3.14083 D31 -3.14133 -0.00001 0.00102 0.00033 0.00135 -3.13998 D32 0.00011 -0.00001 0.00119 0.00026 0.00145 0.00156 D33 0.00105 0.00000 0.00041 -0.00020 0.00020 0.00125 D34 3.14125 0.00000 0.00038 -0.00002 0.00036 -3.14157 D35 -3.14040 0.00000 0.00024 -0.00013 0.00010 -3.14029 D36 -0.00019 0.00000 0.00021 0.00005 0.00026 0.00007 D37 -0.00205 -0.00001 -0.00065 -0.00010 -0.00075 -0.00280 D38 3.13648 -0.00001 -0.00082 -0.00015 -0.00097 3.13551 D39 3.14090 -0.00001 -0.00062 -0.00028 -0.00090 3.14000 D40 -0.00375 0.00000 -0.00079 -0.00033 -0.00112 -0.00487 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.065213 0.001800 NO RMS Displacement 0.011190 0.001200 NO Predicted change in Energy=-1.030721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:15:06 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 0.038415 -0.048717 0.002336 2 47 0 0.018593 -0.154790 2.816034 3 47 0 2.460695 0.123081 1.435051 4 47 0 2.439749 -0.235915 4.340070 5 47 0 -0.003024 -0.268508 5.650793 6 47 0 -2.428082 -0.176420 4.305497 7 47 0 -2.398851 -0.336733 1.384610 8 7 0 0.066407 0.121068 -2.323163 9 6 0 -0.064356 -0.983125 -3.107475 10 6 0 -0.051576 -0.913126 -4.510362 11 6 0 0.099911 0.342716 -5.127850 12 6 0 0.234463 1.485927 -4.317135 13 6 0 0.214489 1.334216 -2.921026 14 1 0 0.112837 0.428452 -6.210868 15 1 0 -0.184870 -1.930849 -2.592466 16 1 0 -0.157109 -1.821333 -5.095783 17 1 0 0.353523 2.474169 -4.750246 18 1 0 0.320710 2.189031 -2.260651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815767 0.000000 3 Ag 2.819509 2.819253 0.000000 4 Ag 4.961591 2.862038 2.927192 0.000000 5 Ag 5.652884 2.837122 4.898544 2.772398 0.000000 6 Ag 4.961564 2.864469 5.677085 4.868317 2.774745 7 Ag 2.816719 2.815336 4.881513 5.670711 4.893359 8 N 2.331856 5.146817 4.456096 7.082292 7.983769 9 C 3.248784 5.981721 5.313579 7.892705 8.787588 10 C 4.595622 7.365872 6.537061 9.219298 10.181697 11 C 5.145464 7.959863 6.978052 9.769911 10.796450 12 C 4.588180 7.322612 6.316732 9.098089 10.123934 13 C 3.238757 5.930377 5.048534 7.755037 8.723079 14 H 6.231945 9.046216 8.004110 10.824888 11.882685 15 H 3.213295 5.696284 5.238180 7.604043 8.411169 16 H 5.401037 8.087341 7.299687 9.914259 10.859277 17 H 5.389924 8.016994 6.944472 9.712402 10.762482 18 H 3.195046 5.599777 4.744039 7.344400 8.290673 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.925429 0.000000 8 N 7.088731 4.476010 0.000000 9 C 7.822412 5.103579 1.360693 0.000000 10 C 9.160234 6.371234 2.422255 1.404690 0.000000 11 C 9.779994 7.008395 2.813631 2.422138 1.407615 12 C 9.176182 6.539597 2.422191 2.765643 2.423760 13 C 7.841418 5.306611 1.360550 2.341492 2.765380 14 H 10.835870 8.036503 3.900115 3.413941 2.172231 15 H 7.462701 4.822868 2.084712 1.085329 2.175282 16 H 9.810561 7.016049 3.392683 2.159760 1.085676 17 H 9.837145 7.287880 3.392677 3.850480 3.419857 18 H 7.501034 5.202252 2.084479 3.305747 3.850088 11 12 13 14 15 11 C 0.000000 12 C 1.407939 0.000000 13 C 2.422039 1.404470 0.000000 14 H 1.086484 2.172389 3.413767 0.000000 15 H 3.417363 3.850283 3.305765 4.329869 0.000000 16 H 2.179494 3.420173 3.850343 2.525434 2.505865 17 H 2.179448 1.085534 2.159831 2.525135 4.934579 18 H 3.417376 2.175068 1.085398 4.329789 4.164028 16 17 18 16 H 0.000000 17 H 4.339525 0.000000 18 H 4.934501 2.506086 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 -2.100252 -0.011307 -0.040713 2 47 0 0.715281 0.000201 -0.006276 3 47 0 -0.703493 2.434843 0.081953 4 47 0 2.215917 2.434069 -0.131339 5 47 0 3.552249 0.009816 0.021664 6 47 0 2.229611 -2.425097 0.166702 7 47 0 -0.679730 -2.441598 -0.139238 8 7 0 -4.431500 -0.005216 0.012168 9 6 0 -5.158118 -0.199867 -1.121686 10 6 0 -6.562806 -0.201876 -1.121929 11 6 0 -7.243964 0.002697 0.092795 12 6 0 -6.492973 0.203378 1.266690 13 6 0 -5.090885 0.194128 1.185441 14 1 0 -8.329994 0.005749 0.124075 15 1 0 -4.595058 -0.359799 -2.035647 16 1 0 -7.100872 -0.359186 -2.051677 17 1 0 -6.976254 0.364898 2.225196 18 1 0 -4.475297 0.350491 2.065605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1923329 0.0859035 0.0606931 Leave Link 202 at Wed Jul 16 12:15:17 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 1823.5516635813 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 12:15:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18204. 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 12:15:44 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:15:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10071.5458752215 Leave Link 401 at Wed Jul 16 12:16:15 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1268.86457387210 DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86457387210 IErMin= 1 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 6.82D-04 BMatP= 6.82D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=1.57D-04 MaxDP=5.42D-03 OVMax= 8.04D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86468879729 Delta-E= -0.000114925194 Rises=F Damp=T DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86468879729 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 6.82D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.334D+01 0.434D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=4.67D-03 DE=-1.15D-04 OVMax= 1.13D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86507608690 Delta-E= -0.000387289614 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86507608690 IErMin= 3 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 4.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D+00 0.101D+01 0.775D+00 Coeff: -0.781D+00 0.101D+01 0.775D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=1.75D-04 DE=-3.87D-04 OVMax= 3.18D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86507611674 Delta-E= -0.000000029834 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86507611674 IErMin= 3 ErrMin= 3.21D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D+00 0.197D+00 0.515D+00 0.442D+00 Coeff: -0.154D+00 0.197D+00 0.515D+00 0.442D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=1.27D-04 DE=-2.98D-08 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86507635980 Delta-E= -0.000000243060 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86507635980 IErMin= 5 ErrMin= 7.47D-06 ErrMax= 7.47D-06 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-02-0.138D-01 0.152D+00 0.198D+00 0.654D+00 Coeff: 0.986D-02-0.138D-01 0.152D+00 0.198D+00 0.654D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=3.33D-05 DE=-2.43D-07 OVMax= 7.36D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86507636508 Delta-E= -0.000000005278 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86507636508 IErMin= 6 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-01-0.422D-01 0.179D-01 0.594D-01 0.441D+00 0.492D+00 Coeff: 0.324D-01-0.422D-01 0.179D-01 0.594D-01 0.441D+00 0.492D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=1.64D-05 DE=-5.28D-09 OVMax= 3.95D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86507636880 Delta-E= -0.000000003724 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86507636880 IErMin= 7 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01-0.263D-01-0.564D-02 0.175D-01 0.218D+00 0.311D+00 Coeff-Com: 0.465D+00 Coeff: 0.203D-01-0.263D-01-0.564D-02 0.175D-01 0.218D+00 0.311D+00 Coeff: 0.465D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=4.18D-06 DE=-3.72D-09 OVMax= 1.71D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86507636927 Delta-E= -0.000000000472 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86507636927 IErMin= 8 ErrMin= 5.18D-07 ErrMax= 5.18D-07 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-02-0.488D-02-0.370D-02-0.254D-03 0.297D-01 0.579D-01 Coeff-Com: 0.179D+00 0.739D+00 Coeff: 0.378D-02-0.488D-02-0.370D-02-0.254D-03 0.297D-01 0.579D-01 Coeff: 0.179D+00 0.739D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=2.23D-06 DE=-4.72D-10 OVMax= 1.28D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86507636933 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86507636933 IErMin= 9 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.625D-02 0.169D-03-0.580D-02-0.580D-01-0.712D-01 Coeff-Com: -0.732D-01 0.382D+00 0.825D+00 Coeff: -0.481D-02 0.625D-02 0.169D-03-0.580D-02-0.580D-01-0.712D-01 Coeff: -0.732D-01 0.382D+00 0.825D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.84D-06 DE=-5.87D-11 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86507636935 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86507636935 IErMin=10 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 3.87D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.292D-02 0.591D-03-0.200D-02-0.247D-01-0.338D-01 Coeff-Com: -0.537D-01 0.177D-01 0.313D+00 0.783D+00 Coeff: -0.225D-02 0.292D-02 0.591D-03-0.200D-02-0.247D-01-0.338D-01 Coeff: -0.537D-01 0.177D-01 0.313D+00 0.783D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=8.94D-07 DE=-2.36D-11 OVMax= 2.62D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86507636937 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86507636937 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 3.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.139D-02 0.195D-03 0.160D-02 0.140D-01 0.156D-01 Coeff-Com: 0.118D-01-0.154D+00-0.238D+00 0.386D+00 0.963D+00 Coeff: 0.107D-02-0.139D-02 0.195D-03 0.160D-02 0.140D-01 0.156D-01 Coeff: 0.118D-01-0.154D+00-0.238D+00 0.386D+00 0.963D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=8.51D-07 DE=-1.36D-11 OVMax= 1.67D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86507636938 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86507636938 IErMin=12 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 3.89D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.133D-02-0.941D-04 0.118D-02 0.123D-01 0.154D-01 Coeff-Com: 0.168D-01-0.649D-01-0.166D+00-0.503D-01 0.359D+00 0.877D+00 Coeff: 0.103D-02-0.133D-02-0.941D-04 0.118D-02 0.123D-01 0.154D-01 Coeff: 0.168D-01-0.649D-01-0.166D+00-0.503D-01 0.359D+00 0.877D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=4.31D-07 DE=-8.64D-12 OVMax= 7.60D-07 SCF Done: E(UB+HF-LYP) = -1268.86507637 A.U. after 12 cycles Convg = 0.7465D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245613668108D+02 PE=-6.416851046801D+03 EE= 2.699872940039D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:19:35 2008, MaxMem= 1009254400 cpu: 753.8 (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= 18204. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:19:57 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 12:20:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:21:21 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.35375635D+00-2.30932533D-04 3.97373285D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001069 0.000366570 -0.000194695 2 47 0.000073223 -0.000100815 -0.000135912 3 47 -0.000107322 0.000018600 0.000137742 4 47 -0.000279805 -0.000044325 -0.000021252 5 47 -0.000052801 0.000040396 -0.000052030 6 47 0.000333115 0.000012888 0.000093913 7 47 0.000023792 -0.000102488 -0.000005321 8 7 0.000046640 -0.000370757 0.000270834 9 6 -0.000281720 0.000235878 -0.000120938 10 6 0.000168231 -0.000401055 0.000192294 11 6 -0.000001333 0.000179142 -0.000107156 12 6 -0.000036625 -0.000006785 0.000069873 13 6 0.000107954 0.000128063 -0.000124595 14 1 -0.000000539 -0.000010242 0.000005265 15 1 0.000077652 -0.000040565 0.000009647 16 1 -0.000072021 0.000120786 -0.000009526 17 1 0.000021587 -0.000006697 -0.000019324 18 1 -0.000018958 -0.000018593 0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401055 RMS 0.000147048 Leave Link 716 at Wed Jul 16 12:21:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222150 RMS 0.000064454 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 7 8 9 10 11 12 13 14 15 16 Trust test= 1.23D+00 RLast= 5.67D-02 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00039 0.00132 0.00488 0.01227 0.01403 Eigenvalues --- 0.01814 0.01941 0.02011 0.02140 0.02211 Eigenvalues --- 0.02315 0.02425 0.03391 0.03496 0.05832 Eigenvalues --- 0.06416 0.07137 0.07530 0.08075 0.08611 Eigenvalues --- 0.09134 0.09583 0.10164 0.10720 0.11843 Eigenvalues --- 0.12746 0.12896 0.15997 0.16001 0.16007 Eigenvalues --- 0.16013 0.17463 0.21893 0.22017 0.22131 Eigenvalues --- 0.23523 0.25106 0.31497 0.35017 0.35180 Eigenvalues --- 0.35349 0.36296 0.36562 0.42702 0.43597 Eigenvalues --- 0.47244 0.50019 0.538851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.33286595D-06. Quartic linear search produced a step of 0.99169. Iteration 1 RMS(Cart)= 0.02259354 RMS(Int)= 0.00026151 Iteration 2 RMS(Cart)= 0.00022641 RMS(Int)= 0.00005953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32103 -0.00001 0.00122 -0.00101 0.00016 5.32119 R2 5.32810 0.00001 0.00188 -0.00095 0.00096 5.32906 R3 5.32283 0.00002 -0.00356 0.00011 -0.00336 5.31947 R4 4.40657 -0.00019 0.00233 -0.00026 0.00208 4.40865 R5 5.32762 -0.00014 -0.00088 -0.00064 -0.00154 5.32608 R6 5.40847 -0.00013 -0.00003 -0.00163 -0.00179 5.40668 R7 5.36138 0.00010 0.00355 -0.00213 0.00137 5.36275 R8 5.41306 -0.00012 -0.00044 -0.00077 -0.00128 5.41178 R9 5.32021 -0.00006 0.00028 0.00024 0.00038 5.32059 R10 5.53159 -0.00003 0.00337 0.00136 0.00480 5.53639 R11 5.23907 -0.00017 -0.00051 -0.00014 -0.00058 5.23850 R12 5.24351 -0.00022 0.00299 -0.00049 0.00259 5.24610 R13 5.52826 0.00005 0.00392 -0.00039 0.00363 5.53189 R14 2.57134 -0.00005 -0.00031 -0.00008 -0.00038 2.57095 R15 2.57107 0.00013 0.00005 0.00009 0.00014 2.57121 R16 2.65448 -0.00010 0.00035 -0.00003 0.00031 2.65479 R17 2.05097 0.00003 -0.00006 0.00004 -0.00002 2.05096 R18 2.66001 0.00019 -0.00052 0.00011 -0.00041 2.65960 R19 2.05163 -0.00009 0.00007 -0.00005 0.00002 2.05165 R20 2.66062 0.00001 0.00020 0.00002 0.00021 2.66083 R21 2.05316 -0.00001 0.00002 0.00000 0.00001 2.05317 R22 2.65406 -0.00004 -0.00009 -0.00004 -0.00013 2.65394 R23 2.05136 0.00000 -0.00002 0.00000 -0.00001 2.05135 R24 2.05110 -0.00001 0.00001 -0.00001 0.00000 2.05110 A1 2.09468 -0.00004 -0.00022 0.00024 -0.00003 2.09464 A2 2.08519 0.00005 0.00109 0.00031 0.00144 2.08663 A3 2.10277 0.00000 -0.00059 -0.00061 -0.00123 2.10154 A4 2.12612 0.00004 0.00122 -0.00015 0.00109 2.12721 A5 2.12456 0.00004 -0.00110 -0.00044 -0.00164 2.12293 A6 2.09437 -0.00001 -0.00031 -0.00036 -0.00086 2.09351 A7 3.04493 -0.00006 -0.00487 -0.00788 -0.01288 3.03204 A8 2.09568 0.00003 -0.00057 0.00010 -0.00043 2.09525 A9 2.03249 -0.00008 -0.00013 0.00059 0.00049 2.03298 A10 3.04468 -0.00002 -0.00441 -0.00303 -0.00753 3.03716 A11 2.09310 -0.00001 0.00090 0.00033 0.00130 2.09440 A12 2.08366 0.00000 -0.00012 -0.00112 -0.00131 2.08235 A13 2.06797 0.00004 -0.00036 -0.00161 -0.00222 2.06574 A14 2.14177 -0.00004 -0.00117 0.00007 -0.00118 2.14059 A15 2.06409 0.00005 -0.00008 0.00000 -0.00013 2.06396 A16 2.08635 -0.00003 -0.00093 -0.00090 -0.00202 2.08433 A17 2.11133 0.00001 0.00107 0.00038 0.00145 2.11278 A18 2.09955 0.00001 -0.00124 -0.00038 -0.00161 2.09794 A19 2.07230 -0.00002 0.00016 0.00000 0.00016 2.07246 A20 2.13454 0.00007 -0.00017 0.00008 -0.00008 2.13446 A21 2.03282 -0.00003 0.00001 -0.00007 -0.00006 2.03277 A22 2.11581 -0.00004 0.00015 -0.00001 0.00013 2.11595 A23 2.07550 -0.00004 0.00009 -0.00008 0.00000 2.07551 A24 2.08974 0.00009 -0.00070 0.00021 -0.00049 2.08924 A25 2.11795 -0.00005 0.00061 -0.00012 0.00049 2.11844 A26 2.07386 -0.00001 0.00004 0.00002 0.00006 2.07393 A27 2.10477 -0.00001 0.00026 -0.00003 0.00023 2.10500 A28 2.10455 0.00001 -0.00030 0.00000 -0.00029 2.10426 A29 2.07524 0.00000 -0.00004 0.00001 -0.00003 2.07521 A30 2.11758 -0.00002 -0.00005 -0.00007 -0.00012 2.11745 A31 2.09037 0.00002 0.00010 0.00006 0.00016 2.09052 A32 2.13492 0.00000 -0.00008 -0.00003 -0.00011 2.13481 A33 2.03256 -0.00002 0.00003 -0.00008 -0.00005 2.03252 A34 2.11570 0.00002 0.00005 0.00011 0.00016 2.11586 A35 3.14217 0.00001 0.00063 0.00014 0.00100 3.14317 A36 3.13918 0.00005 0.00718 0.00613 0.01328 3.15246 A37 3.13587 0.00001 0.00042 0.00054 0.00095 3.13683 A38 3.21282 -0.00020 -0.00454 -0.00393 -0.00846 3.20436 D1 1.69061 0.00003 0.01519 0.01455 0.02968 1.72029 D2 -1.45075 0.00003 0.01567 0.01418 0.02987 -1.42089 D3 -1.47519 0.00003 0.01010 0.01377 0.02385 -1.45134 D4 1.66663 0.00002 0.01057 0.01340 0.02404 1.69067 D5 0.09316 -0.00002 -0.00577 0.01170 0.00589 0.09906 D6 -3.08386 0.00010 0.00234 0.00976 0.01207 -3.07179 D7 0.11051 0.00007 0.01676 0.00116 0.01789 0.12840 D8 -2.99529 -0.00006 0.00852 0.00310 0.01161 -2.98368 D9 1.80292 0.00000 0.01424 0.02170 0.03595 1.83887 D10 -1.33892 -0.00001 0.01512 0.02181 0.03692 -1.30200 D11 -1.37427 0.00012 0.02240 0.01977 0.04218 -1.33210 D12 1.76707 0.00012 0.02328 0.01988 0.04314 1.81022 D13 -0.19411 -0.00005 -0.00802 -0.02228 -0.03026 -0.22438 D14 0.08654 0.00006 0.01061 0.02038 0.03094 0.11749 D15 0.11551 0.00000 0.00029 -0.00754 -0.00728 0.10823 D16 -0.21665 -0.00006 -0.01434 -0.00372 -0.01802 -0.23467 D17 3.14143 0.00002 0.00026 0.00040 0.00065 -3.14111 D18 0.00455 -0.00003 0.00180 -0.00015 0.00164 0.00619 D19 0.00008 0.00003 -0.00061 0.00029 -0.00031 -0.00023 D20 -3.13681 -0.00002 0.00093 -0.00026 0.00069 -3.13612 D21 -3.13923 0.00000 0.00008 -0.00009 0.00000 -3.13923 D22 0.00550 -0.00001 0.00028 -0.00005 0.00025 0.00575 D23 0.00213 -0.00001 0.00094 0.00002 0.00094 0.00307 D24 -3.13633 -0.00002 0.00115 0.00006 0.00120 -3.13513 D25 -0.00153 -0.00004 0.00009 -0.00030 -0.00022 -0.00175 D26 3.13927 0.00002 -0.00112 0.00013 -0.00099 3.13828 D27 3.13513 0.00002 -0.00152 0.00026 -0.00126 3.13387 D28 -0.00725 0.00007 -0.00273 0.00070 -0.00203 -0.00928 D29 0.00081 0.00002 0.00011 0.00002 0.00012 0.00093 D30 -3.14083 0.00002 0.00021 0.00015 0.00036 -3.14048 D31 -3.13998 -0.00003 0.00134 -0.00042 0.00091 -3.13907 D32 0.00156 -0.00003 0.00144 -0.00029 0.00114 0.00270 D33 0.00125 0.00000 0.00020 0.00027 0.00047 0.00172 D34 -3.14157 -0.00001 0.00036 -0.00003 0.00033 -3.14124 D35 -3.14029 0.00000 0.00010 0.00013 0.00024 -3.14006 D36 0.00007 -0.00001 0.00025 -0.00016 0.00009 0.00016 D37 -0.00280 -0.00001 -0.00074 -0.00029 -0.00103 -0.00383 D38 3.13551 0.00000 -0.00096 -0.00034 -0.00130 3.13421 D39 3.14000 0.00000 -0.00089 0.00000 -0.00089 3.13911 D40 -0.00487 0.00001 -0.00111 -0.00005 -0.00116 -0.00603 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.113886 0.001800 NO RMS Displacement 0.022598 0.001200 NO Predicted change in Energy=-1.713416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:21:43 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 0.040522 -0.047534 0.003099 2 47 0 0.020151 -0.163142 2.816504 3 47 0 2.456711 0.173165 1.440398 4 47 0 2.438639 -0.214784 4.344275 5 47 0 -0.004866 -0.248828 5.652946 6 47 0 -2.428831 -0.204417 4.300449 7 47 0 -2.389857 -0.396998 1.379700 8 7 0 0.066203 0.120429 -2.323660 9 6 0 -0.083816 -0.980707 -3.108469 10 6 0 -0.071904 -0.909747 -4.511482 11 6 0 0.099034 0.343795 -5.128077 12 6 0 0.253447 1.484119 -4.316641 13 6 0 0.233733 1.331542 -2.920690 14 1 0 0.111506 0.430501 -6.211032 15 1 0 -0.220102 -1.926539 -2.593934 16 1 0 -0.192316 -1.816024 -5.097039 17 1 0 0.387599 2.470614 -4.749307 18 1 0 0.356072 2.183699 -2.259670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815853 0.000000 3 Ag 2.820018 2.818438 0.000000 4 Ag 4.962333 2.861090 2.929733 0.000000 5 Ag 5.653615 2.837847 4.897244 2.772092 0.000000 6 Ag 4.958783 2.863792 5.673708 4.867678 2.776117 7 Ag 2.814942 2.815534 4.880368 5.668888 4.895995 8 N 2.332954 5.148186 4.459310 7.085350 7.985465 9 C 3.250866 5.982017 5.336468 7.905240 8.792285 10 C 4.597552 7.366496 6.556788 9.230939 10.186113 11 C 5.146409 7.961129 6.980876 9.772984 10.797799 12 C 4.588186 7.324592 6.302101 9.092459 10.122376 13 C 3.238475 5.932545 5.030165 7.748061 8.721338 14 H 6.232894 9.047494 8.006909 10.828040 11.883981 15 H 3.216079 5.695624 5.277302 7.624812 8.418555 16 H 5.403070 8.087108 7.328867 9.930977 10.865239 17 H 5.389517 8.019550 6.918956 9.701101 10.759009 18 H 3.193446 5.602503 4.705893 7.328158 8.285949 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927350 0.000000 8 N 7.085868 4.473795 0.000000 9 C 7.809852 5.079587 1.360490 0.000000 10 C 9.148919 6.351523 2.422169 1.404857 0.000000 11 C 9.776898 7.006748 2.813490 2.422098 1.407401 12 C 9.181503 6.555453 2.422124 2.765645 2.423718 13 C 7.848137 5.325826 1.360627 2.341494 2.765395 14 H 10.832712 8.034972 3.899981 3.414023 2.172182 15 H 7.441552 4.778818 2.084490 1.085319 2.175504 16 H 9.793469 6.985053 3.392390 2.159614 1.085686 17 H 9.848155 7.314519 3.392702 3.850480 3.419729 18 H 7.516245 5.238811 2.084515 3.305667 3.850095 11 12 13 14 15 11 C 0.000000 12 C 1.408052 0.000000 13 C 2.422055 1.404403 0.000000 14 H 1.086491 2.172320 3.413673 0.000000 15 H 3.417330 3.850267 3.305726 4.330011 0.000000 16 H 2.179602 3.420331 3.850348 2.525898 2.505697 17 H 2.179471 1.085527 2.159862 2.524861 4.934560 18 H 3.417467 2.175104 1.085397 4.329755 4.163864 16 17 18 16 H 0.000000 17 H 4.339641 0.000000 18 H 4.934488 2.506314 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 -2.099970 -0.009375 -0.037073 2 47 0 0.715779 0.000195 -0.014734 3 47 0 -0.699722 2.435162 0.089605 4 47 0 2.219758 2.430039 -0.155234 5 47 0 3.553110 0.007438 0.038851 6 47 0 2.224595 -2.426010 0.180997 7 47 0 -0.683389 -2.439049 -0.154918 8 7 0 -4.432314 -0.003643 0.015961 9 6 0 -5.160454 -0.237382 -1.109256 10 6 0 -6.565307 -0.239517 -1.107252 11 6 0 -7.244512 0.006537 0.100604 12 6 0 -6.491751 0.247634 1.265865 13 6 0 -5.089857 0.236437 1.182710 14 1 0 -8.330491 0.010293 0.133753 15 1 0 -4.598666 -0.429669 -2.017737 16 1 0 -7.104330 -0.428033 -2.030631 17 1 0 -6.973752 0.441604 2.218976 18 1 0 -4.472824 0.424269 2.055679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1923878 0.0858808 0.0607012 Leave Link 202 at Wed Jul 16 12:21:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1823.5013143963 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 12:22:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4348 LenP2D= 18203. 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 12:22:21 2008, MaxMem= 1009254400 cpu: 22.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:22:32 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= 0.7570 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10071.5966821024 Leave Link 401 at Wed Jul 16 12:22:52 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= -1268.86294096176 DIIS: error= 4.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86294096176 IErMin= 1 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 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=3.13D-04 MaxDP=1.09D-02 OVMax= 1.67D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86343378798 Delta-E= -0.000492826225 Rises=F Damp=T DIIS: error= 3.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86343378798 IErMin= 2 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 2.92D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: -0.341D+01 0.441D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.329D+01 0.429D+01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=9.40D-03 DE=-4.93D-04 OVMax= 2.32D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86509542868 Delta-E= -0.001661640693 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86509542868 IErMin= 3 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 1.75D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D+00 0.852D+00 0.811D+00 Coeff: -0.663D+00 0.852D+00 0.811D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=5.12D-04 DE=-1.66D-03 OVMax= 6.57D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86509528573 Delta-E= 0.000000142942 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.86509542868 IErMin= 3 ErrMin= 6.02D-05 ErrMax= 9.55D-05 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00 0.161D+00 0.566D+00 0.401D+00 Coeff: -0.128D+00 0.161D+00 0.566D+00 0.401D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=3.60D-04 DE= 1.43D-07 OVMax= 3.02D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86509641520 Delta-E= -0.000001129468 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86509641520 IErMin= 5 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-01-0.376D-01 0.109D+00 0.147D+00 0.753D+00 Coeff: 0.283D-01-0.376D-01 0.109D+00 0.147D+00 0.753D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=5.03D-05 DE=-1.13D-06 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86509642125 Delta-E= -0.000000006047 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86509642125 IErMin= 6 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 8.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01-0.484D-01 0.724D-02 0.515D-01 0.542D+00 0.410D+00 Coeff: 0.373D-01-0.484D-01 0.724D-02 0.515D-01 0.542D+00 0.410D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.44D-05 DE=-6.05D-09 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86509645043 Delta-E= -0.000000029185 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86509645043 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.231D-01-0.676D-02 0.149D-01 0.230D+00 0.202D+00 Coeff-Com: 0.564D+00 Coeff: 0.179D-01-0.231D-01-0.676D-02 0.149D-01 0.230D+00 0.202D+00 Coeff: 0.564D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=7.03D-06 DE=-2.92D-08 OVMax= 5.35D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86509645155 Delta-E= -0.000000001112 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86509645155 IErMin= 8 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.150D-02-0.273D-02-0.434D-02-0.263D-01-0.651D-02 Coeff-Com: 0.158D+00 0.881D+00 Coeff: -0.113D-02 0.150D-02-0.273D-02-0.434D-02-0.263D-01-0.651D-02 Coeff: 0.158D+00 0.881D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=7.58D-06 DE=-1.11D-09 OVMax= 6.15D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86509645199 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86509645199 IErMin= 9 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.733D-02 0.464D-03-0.656D-02-0.803D-01-0.565D-01 Coeff-Com: -0.764D-01 0.486D+00 0.732D+00 Coeff: -0.565D-02 0.733D-02 0.464D-03-0.656D-02-0.803D-01-0.565D-01 Coeff: -0.764D-01 0.486D+00 0.732D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=5.41D-06 DE=-4.40D-10 OVMax= 4.49D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86509645218 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86509645218 IErMin=10 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.185D-02 0.737D-03-0.956D-03-0.176D-01-0.159D-01 Coeff-Com: -0.598D-01-0.652D-01 0.257D+00 0.901D+00 Coeff: -0.143D-02 0.185D-02 0.737D-03-0.956D-03-0.176D-01-0.159D-01 Coeff: -0.598D-01-0.652D-01 0.257D+00 0.901D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.57D-06 DE=-1.99D-10 OVMax= 3.07D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86509645224 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86509645224 IErMin=11 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.175D-02 0.246D-03 0.196D-02 0.211D-01 0.120D-01 Coeff-Com: -0.425D-02-0.232D+00-0.143D+00 0.571D+00 0.773D+00 Coeff: 0.135D-02-0.175D-02 0.246D-03 0.196D-02 0.211D-01 0.120D-01 Coeff: -0.425D-02-0.232D+00-0.143D+00 0.571D+00 0.773D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=2.65D-06 DE=-5.18D-11 OVMax= 2.19D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86509645228 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86509645228 IErMin=12 ErrMin= 8.06D-08 ErrMax= 8.06D-08 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.160D-02-0.123D-03 0.141D-02 0.178D-01 0.125D-01 Coeff-Com: 0.165D-01-0.105D+00-0.161D+00 0.189D-01 0.426D+00 0.774D+00 Coeff: 0.124D-02-0.160D-02-0.123D-03 0.141D-02 0.178D-01 0.125D-01 Coeff: 0.165D-01-0.105D+00-0.161D+00 0.189D-01 0.426D+00 0.774D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=1.96D-06 DE=-4.41D-11 OVMax= 1.18D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86509645228 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86509645228 IErMin=13 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 2.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.413D-03-0.146D-03 0.252D-03 0.413D-02 0.378D-02 Coeff-Com: 0.979D-02 0.597D-02-0.446D-01-0.164D+00 0.102D-01 0.427D+00 Coeff-Com: 0.748D+00 Coeff: 0.319D-03-0.413D-03-0.146D-03 0.252D-03 0.413D-02 0.378D-02 Coeff: 0.979D-02 0.597D-02-0.446D-01-0.164D+00 0.102D-01 0.427D+00 Coeff: 0.748D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=6.91D-07 DE=-3.18D-12 OVMax= 5.19D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86509645231 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86509645231 IErMin=14 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 8.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.139D-03-0.694D-04-0.201D-03-0.188D-02-0.791D-03 Coeff-Com: 0.313D-02 0.321D-01 0.110D-01-0.117D+00-0.103D+00 0.956D-01 Coeff-Com: 0.520D+00 0.561D+00 Coeff: -0.106D-03 0.139D-03-0.694D-04-0.201D-03-0.188D-02-0.791D-03 Coeff: 0.313D-02 0.321D-01 0.110D-01-0.117D+00-0.103D+00 0.956D-01 Coeff: 0.520D+00 0.561D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=2.99D-07 DE=-2.77D-11 OVMax= 1.53D-06 SCF Done: E(UB+HF-LYP) = -1268.86509645 A.U. after 14 cycles Convg = 0.6268D-08 -V/T = 3.0316 S**2 = 0.7570 KE= 6.245618122841D+02 PE=-6.416751402978D+03 EE= 2.699823179845D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, after 0.7500 Leave Link 502 at Wed Jul 16 12:26:38 2008, MaxMem= 1009254400 cpu: 854.5 (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= 4348 LenP2D= 18203. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:26:59 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 12:27:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:28:23 2008, MaxMem= 1009254400 cpu: 249.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.35293678D+00 1.89816919D-03 4.55553429D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000095864 0.000240240 -0.000268297 2 47 0.000025905 -0.000014412 -0.000108904 3 47 -0.000117583 0.000017887 0.000166478 4 47 -0.000220783 -0.000014307 -0.000079245 5 47 -0.000151468 -0.000024391 -0.000128937 6 47 0.000403236 0.000032709 0.000085798 7 47 -0.000066997 -0.000114263 0.000104998 8 7 0.000146422 -0.000206019 0.000355727 9 6 -0.000381429 0.000224727 -0.000193902 10 6 0.000227429 -0.000577728 0.000341771 11 6 -0.000009949 0.000348185 -0.000140686 12 6 -0.000037552 -0.000043868 0.000004539 13 6 0.000089175 0.000077244 -0.000117646 14 1 0.000005956 -0.000034444 0.000005059 15 1 0.000100141 -0.000048229 0.000019117 16 1 -0.000106050 0.000157860 -0.000047697 17 1 0.000036206 -0.000004881 -0.000011739 18 1 -0.000038524 -0.000016309 0.000013567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577728 RMS 0.000174422 Leave Link 716 at Wed Jul 16 12:28:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303949 RMS 0.000074448 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 8 9 10 11 12 13 14 15 16 17 Trust test= 1.17D+00 RLast= 1.13D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00020 0.00141 0.00519 0.01230 0.01448 Eigenvalues --- 0.01814 0.01942 0.02011 0.02142 0.02211 Eigenvalues --- 0.02325 0.02437 0.03354 0.03544 0.05951 Eigenvalues --- 0.06309 0.07265 0.07470 0.08020 0.08756 Eigenvalues --- 0.09173 0.09568 0.10415 0.10719 0.11703 Eigenvalues --- 0.12097 0.12828 0.15991 0.16001 0.16007 Eigenvalues --- 0.16015 0.17660 0.21715 0.22016 0.22102 Eigenvalues --- 0.23428 0.25916 0.31369 0.35017 0.35178 Eigenvalues --- 0.35349 0.36282 0.36576 0.42790 0.43513 Eigenvalues --- 0.47343 0.50560 0.538411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.27589499D-06. Quartic linear search produced a step of 1.14039. Iteration 1 RMS(Cart)= 0.04062380 RMS(Int)= 0.00079434 Iteration 2 RMS(Cart)= 0.00072013 RMS(Int)= 0.00016037 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32119 -0.00003 0.00019 0.00013 0.00022 5.32142 R2 5.32906 -0.00001 0.00110 -0.00074 0.00041 5.32948 R3 5.31947 0.00012 -0.00383 -0.00025 -0.00380 5.31567 R4 4.40865 -0.00024 0.00237 -0.00127 0.00110 4.40974 R5 5.32608 -0.00012 -0.00176 -0.00041 -0.00219 5.32389 R6 5.40668 -0.00011 -0.00204 -0.00198 -0.00433 5.40235 R7 5.36275 0.00005 0.00156 -0.00076 0.00070 5.36345 R8 5.41178 -0.00013 -0.00146 -0.00176 -0.00340 5.40838 R9 5.32059 -0.00006 0.00043 -0.00142 -0.00141 5.31918 R10 5.53639 -0.00008 0.00548 -0.00031 0.00532 5.54171 R11 5.23850 -0.00013 -0.00066 -0.00122 -0.00172 5.23677 R12 5.24610 -0.00029 0.00296 -0.00122 0.00196 5.24806 R13 5.53189 0.00001 0.00414 0.00136 0.00576 5.53765 R14 2.57095 0.00001 -0.00044 -0.00010 -0.00053 2.57042 R15 2.57121 0.00010 0.00017 0.00012 0.00028 2.57150 R16 2.65479 -0.00016 0.00036 -0.00003 0.00033 2.65512 R17 2.05096 0.00004 -0.00002 0.00003 0.00000 2.05096 R18 2.65960 0.00030 -0.00046 0.00007 -0.00039 2.65921 R19 2.05165 -0.00010 0.00002 -0.00003 -0.00001 2.05163 R20 2.66083 -0.00004 0.00024 0.00002 0.00026 2.66110 R21 2.05317 -0.00001 0.00002 0.00000 0.00002 2.05319 R22 2.65394 0.00000 -0.00014 -0.00006 -0.00020 2.65373 R23 2.05135 0.00001 -0.00001 -0.00001 -0.00002 2.05133 R24 2.05110 -0.00001 0.00000 0.00001 0.00000 2.05111 A1 2.09464 -0.00005 -0.00004 -0.00035 -0.00052 2.09412 A2 2.08663 0.00002 0.00164 0.00107 0.00280 2.08943 A3 2.10154 0.00002 -0.00140 -0.00051 -0.00199 2.09955 A4 2.12721 0.00002 0.00124 0.00035 0.00164 2.12885 A5 2.12293 0.00006 -0.00186 -0.00047 -0.00264 2.12028 A6 2.09351 -0.00001 -0.00099 -0.00009 -0.00158 2.09193 A7 3.03204 -0.00004 -0.01469 -0.00454 -0.01949 3.01255 A8 2.09525 0.00005 -0.00049 -0.00007 -0.00045 2.09480 A9 2.03298 -0.00007 0.00056 0.00003 0.00069 2.03368 A10 3.03716 -0.00005 -0.00858 -0.00226 -0.01103 3.02613 A11 2.09440 -0.00003 0.00148 0.00016 0.00182 2.09622 A12 2.08235 0.00000 -0.00150 0.00007 -0.00157 2.08078 A13 2.06574 0.00003 -0.00254 0.00002 -0.00314 2.06260 A14 2.14059 -0.00002 -0.00135 -0.00038 -0.00191 2.13868 A15 2.06396 0.00005 -0.00015 -0.00058 -0.00087 2.06309 A16 2.08433 -0.00004 -0.00231 -0.00133 -0.00418 2.08015 A17 2.11278 -0.00008 0.00166 0.00021 0.00187 2.11465 A18 2.09794 0.00010 -0.00184 -0.00021 -0.00205 2.09588 A19 2.07246 -0.00003 0.00018 0.00000 0.00018 2.07265 A20 2.13446 0.00008 -0.00009 0.00006 -0.00004 2.13442 A21 2.03277 -0.00004 -0.00006 -0.00011 -0.00018 2.03259 A22 2.11595 -0.00004 0.00015 0.00006 0.00021 2.11616 A23 2.07551 -0.00005 0.00000 -0.00006 -0.00005 2.07545 A24 2.08924 0.00015 -0.00056 0.00010 -0.00046 2.08878 A25 2.11844 -0.00009 0.00056 -0.00004 0.00052 2.11895 A26 2.07393 -0.00001 0.00007 0.00002 0.00009 2.07402 A27 2.10500 -0.00003 0.00026 0.00001 0.00027 2.10527 A28 2.10426 0.00004 -0.00033 -0.00003 -0.00036 2.10390 A29 2.07521 0.00000 -0.00004 0.00000 -0.00004 2.07517 A30 2.11745 -0.00001 -0.00014 -0.00005 -0.00019 2.11726 A31 2.09052 0.00001 0.00018 0.00005 0.00023 2.09075 A32 2.13481 0.00001 -0.00013 -0.00003 -0.00015 2.13465 A33 2.03252 -0.00003 -0.00006 -0.00011 -0.00017 2.03235 A34 2.11586 0.00002 0.00018 0.00014 0.00032 2.11618 A35 3.14317 0.00000 0.00114 0.00051 0.00240 3.14558 A36 3.15246 -0.00001 0.01515 0.00509 0.02014 3.17261 A37 3.13683 0.00000 0.00109 0.00077 0.00184 3.13866 A38 3.20436 -0.00014 -0.00965 -0.00513 -0.01477 3.18959 D1 1.72029 0.00002 0.03384 0.02508 0.05873 1.77902 D2 -1.42089 0.00001 0.03406 0.02367 0.05781 -1.36308 D3 -1.45134 0.00006 0.02720 0.01787 0.04500 -1.40634 D4 1.69067 0.00005 0.02742 0.01646 0.04408 1.73475 D5 0.09906 0.00001 0.00672 -0.00849 -0.00185 0.09720 D6 -3.07179 0.00010 0.01376 -0.00006 0.01360 -3.05819 D7 0.12840 0.00004 0.02040 0.01625 0.03655 0.16496 D8 -2.98368 -0.00006 0.01324 0.00771 0.02092 -2.96276 D9 1.83887 0.00003 0.04100 0.02107 0.06213 1.90100 D10 -1.30200 0.00001 0.04211 0.02033 0.06241 -1.23959 D11 -1.33210 0.00012 0.04810 0.02953 0.07766 -1.25444 D12 1.81022 0.00010 0.04920 0.02880 0.07794 1.88816 D13 -0.22438 -0.00004 -0.03451 -0.00018 -0.03459 -0.25896 D14 0.11749 0.00001 0.03529 0.00054 0.03572 0.15321 D15 0.10823 0.00005 -0.00830 0.00722 -0.00114 0.10709 D16 -0.23467 -0.00008 -0.02055 -0.01564 -0.03606 -0.27074 D17 -3.14111 0.00003 0.00074 -0.00033 0.00036 -3.14075 D18 0.00619 -0.00004 0.00187 -0.00019 0.00163 0.00781 D19 -0.00023 0.00005 -0.00035 0.00039 0.00008 -0.00015 D20 -3.13612 -0.00002 0.00078 0.00053 0.00135 -3.13477 D21 -3.13923 0.00000 0.00000 0.00065 0.00069 -3.13854 D22 0.00575 -0.00001 0.00029 0.00088 0.00122 0.00697 D23 0.00307 -0.00002 0.00108 -0.00007 0.00097 0.00404 D24 -3.13513 -0.00003 0.00136 0.00017 0.00149 -3.13364 D25 -0.00175 -0.00005 -0.00025 -0.00055 -0.00081 -0.00256 D26 3.13828 0.00002 -0.00113 -0.00001 -0.00115 3.13713 D27 3.13387 0.00002 -0.00143 -0.00069 -0.00214 3.13174 D28 -0.00928 0.00010 -0.00232 -0.00016 -0.00248 -0.01176 D29 0.00093 0.00003 0.00014 0.00038 0.00051 0.00143 D30 -3.14048 0.00002 0.00041 0.00031 0.00072 -3.13976 D31 -3.13907 -0.00005 0.00104 -0.00017 0.00086 -3.13822 D32 0.00270 -0.00005 0.00130 -0.00024 0.00107 0.00377 D33 0.00172 -0.00001 0.00054 -0.00008 0.00047 0.00219 D34 -3.14124 -0.00002 0.00038 -0.00005 0.00034 -3.14090 D35 -3.14006 0.00000 0.00027 -0.00001 0.00026 -3.13980 D36 0.00016 -0.00001 0.00011 0.00002 0.00013 0.00029 D37 -0.00383 0.00000 -0.00118 -0.00008 -0.00124 -0.00508 D38 3.13421 0.00001 -0.00148 -0.00033 -0.00180 3.13241 D39 3.13911 0.00001 -0.00102 -0.00011 -0.00111 3.13799 D40 -0.00603 0.00002 -0.00132 -0.00035 -0.00167 -0.00770 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.205088 0.001800 NO RMS Displacement 0.040650 0.001200 NO Predicted change in Energy=-2.734041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:28:45 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 0.045012 -0.044184 0.003799 2 47 0 0.023020 -0.176608 2.816569 3 47 0 2.448176 0.254689 1.449212 4 47 0 2.434767 -0.165109 4.351526 5 47 0 -0.010470 -0.222104 5.654223 6 47 0 -2.429247 -0.255662 4.290047 7 47 0 -2.369672 -0.505526 1.370929 8 7 0 0.067011 0.120615 -2.323805 9 6 0 -0.118758 -0.974627 -3.108726 10 6 0 -0.109116 -0.902904 -4.511891 11 6 0 0.096796 0.345399 -5.127959 12 6 0 0.287950 1.480054 -4.316158 13 6 0 0.269245 1.326816 -2.920373 14 1 0 0.107852 0.433032 -6.210863 15 1 0 -0.283231 -1.915997 -2.594243 16 1 0 -0.257759 -1.805073 -5.097292 17 1 0 0.449503 2.462450 -4.748757 18 1 0 0.420845 2.173882 -2.258868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815972 0.000000 3 Ag 2.820238 2.817280 0.000000 4 Ag 4.962690 2.858802 2.932548 0.000000 5 Ag 5.653497 2.838216 4.894322 2.771182 0.000000 6 Ag 4.953646 2.861992 5.667456 4.865245 2.777153 7 Ag 2.812931 2.814789 4.878085 5.664139 4.898241 8 N 2.333534 5.149148 4.463584 7.088579 7.985762 9 C 3.252746 5.980473 5.373562 7.926612 8.795868 10 C 4.599196 7.365548 6.588969 9.250721 10.189362 11 C 5.146785 7.962001 6.985442 9.776880 10.797639 12 C 4.587411 7.327381 6.277546 9.079875 10.119036 13 C 3.237391 5.935775 4.999047 7.732778 8.717861 14 H 6.233273 9.048391 8.011596 10.832191 11.883748 15 H 3.218889 5.691762 5.340598 7.661386 8.425014 16 H 5.404954 8.084550 7.377088 9.960891 10.870235 17 H 5.388285 8.023757 6.876316 9.677836 10.753623 18 H 3.190725 5.607417 4.641468 7.295483 8.279118 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.930399 0.000000 8 N 7.079261 4.469959 0.000000 9 C 7.784415 5.035273 1.360208 0.000000 10 C 9.125571 6.314712 2.422051 1.405030 0.000000 11 C 9.769392 7.003076 2.813307 2.422031 1.407196 12 C 9.190355 6.583953 2.422057 2.765640 2.423729 13 C 7.859788 5.360656 1.360777 2.341509 2.765454 14 H 10.824984 8.031350 3.899806 3.414105 2.172166 15 H 7.399699 4.697366 2.084129 1.085321 2.175787 16 H 9.759005 6.927256 3.392047 2.159481 1.085678 17 H 9.867894 7.362553 3.392770 3.850471 3.419615 18 H 7.544136 5.304869 2.084543 3.305532 3.850140 11 12 13 14 15 11 C 0.000000 12 C 1.408192 0.000000 13 C 2.422056 1.404295 0.000000 14 H 1.086500 2.172233 3.413534 0.000000 15 H 3.417316 3.850247 3.305666 4.330222 0.000000 16 H 2.179719 3.420530 3.850381 2.526425 2.505635 17 H 2.179473 1.085515 2.159895 2.524483 4.934534 18 H 3.417608 2.175201 1.085399 4.329755 4.163569 16 17 18 16 H 0.000000 17 H 4.339752 0.000000 18 H 4.934494 2.506720 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 2.099457 0.005500 -0.029194 2 47 0 -0.716510 0.000128 -0.027958 3 47 0 0.693220 -2.436014 0.094280 4 47 0 -2.225796 -2.422592 -0.186802 5 47 0 -3.553298 -0.002821 0.061982 6 47 0 -2.215711 2.426634 0.207538 7 47 0 0.688624 2.434219 -0.182353 8 7 0 4.432373 0.000667 0.024282 9 6 0 5.162380 0.305860 -1.082116 10 6 0 6.567396 0.309298 -1.076971 11 6 0 7.244210 -0.011036 0.114460 12 6 0 6.489285 -0.325899 1.260739 13 6 0 5.087669 -0.312096 1.175143 14 1 0 8.330116 -0.015194 0.150152 15 1 0 4.602057 0.555857 -1.977359 16 1 0 7.107678 0.555456 -1.985926 17 1 0 6.969748 -0.578254 2.200853 18 1 0 4.468776 -0.556801 2.032570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925285 0.0858872 0.0607363 Leave Link 202 at Wed Jul 16 12:28:56 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 1823.7461391420 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 12:29:07 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= 4348 LenP2D= 18205. 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 12:29:23 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:29:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7799 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= 10071.2818910151 Leave Link 401 at Wed Jul 16 12:29:54 2008, MaxMem= 1009254400 cpu: 36.9 (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= -1263.01752353618 DIIS: error= 1.56D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.01752353618 IErMin= 1 ErrMin= 1.56D-01 ErrMax= 1.56D-01 EMaxC= 1.00D-01 BMatC= 7.02D+00 BMatP= 7.02D+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=2.91D-02 MaxDP=9.88D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.49316685060 Delta-E= -4.475643314421 Rises=F Damp=F DIIS: error= 1.47D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.49316685060 IErMin= 2 ErrMin= 1.47D-01 ErrMax= 1.47D-01 EMaxC= 1.00D-01 BMatC= 8.23D+00 BMatP= 7.02D+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= -0.213 Goal= None Shift= 0.000 Gap= 0.395 Goal= None Shift= 0.000 RMSDP=2.12D-02 MaxDP=7.23D-01 DE=-4.48D+00 OVMax= 9.82D-01 Cycle 3 Pass 1 IDiag 1: E= -1261.19745459859 Delta-E= 6.295712252002 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.49316685060 IErMin= 3 ErrMin= 1.12D-01 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 1.41D+01 BMatP= 7.02D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.845D+00 0.155D+00 Coeff: 0.000D+00 0.845D+00 0.155D+00 Gap= -0.249 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=3.24D-01 DE= 6.30D+00 OVMax= 9.86D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.20845791395 Delta-E= -7.011003315356 Rises=F Damp=F DIIS: error= 4.87D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.20845791395 IErMin= 4 ErrMin= 4.87D-02 ErrMax= 4.87D-02 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 7.02D+00 IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-01 Coeff-Com: 0.973D-01 0.288D+00 0.667D-01 0.548D+00 Coeff-En: 0.000D+00 0.228D+00 0.000D+00 0.772D+00 Coeff: 0.500D-01 0.259D+00 0.342D-01 0.657D+00 Gap= -0.083 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=9.79D-03 MaxDP=2.30D-01 DE=-7.01D+00 OVMax= 8.41D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.94564327023 Delta-E= 0.262814643720 Rises=F Damp=F DIIS: error= 5.22D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.20845791395 IErMin= 4 ErrMin= 4.87D-02 ErrMax= 5.22D-02 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 2.31D+00 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 Coeff-Com: 0.353D-01 0.925D-01-0.806D-01 0.544D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.572D+00 0.428D+00 Coeff: 0.169D-01 0.442D-01-0.386D-01 0.559D+00 0.419D+00 Gap= 0.012 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.81D-03 MaxDP=2.47D-01 DE= 2.63D-01 OVMax= 4.38D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.75341853332 Delta-E= -0.807775263093 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.75341853332 IErMin= 6 ErrMin= 2.50D-02 ErrMax= 2.50D-02 EMaxC= 1.00D-01 BMatC= 4.29D-01 BMatP= 2.31D+00 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: 0.612D-02 0.143D-01-0.351D-01 0.327D+00 0.246D+00 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.434D-01 0.000D+00 0.957D+00 Coeff: 0.459D-02 0.107D-01-0.263D-01 0.256D+00 0.185D+00 0.570D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.78D-03 MaxDP=1.76D-01 DE=-8.08D-01 OVMax= 1.84D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.79892436453 Delta-E= -0.045505831211 Rises=F Damp=F DIIS: error= 2.27D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.79892436453 IErMin= 7 ErrMin= 2.27D-02 ErrMax= 2.27D-02 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 4.29D-01 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: -0.120D-02-0.808D-03-0.503D-02 0.746D-01-0.160D-01 0.418D+00 Coeff-Com: 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.392D+00 Coeff-En: 0.608D+00 Coeff: -0.930D-03-0.624D-03-0.388D-02 0.576D-01-0.124D-01 0.412D+00 Coeff: 0.548D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=7.60D-02 DE=-4.55D-02 OVMax= 9.00D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86321880870 Delta-E= -0.064294444169 Rises=F Damp=F DIIS: error= 2.99D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86321880870 IErMin= 8 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 5.47D-03 BMatP= 2.39D-01 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: 0.318D-03 0.365D-03-0.112D-02 0.131D-01-0.129D-01 0.171D+00 Coeff-Com: 0.270D+00 0.559D+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: 0.309D-03 0.354D-03-0.109D-02 0.127D-01-0.125D-01 0.166D+00 Coeff: 0.262D+00 0.572D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=1.05D-02 DE=-6.43D-02 OVMax= 2.24D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86477565197 Delta-E= -0.001556843266 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86477565197 IErMin= 9 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 9.39D-04 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.118D-03 0.617D-03-0.716D-03-0.559D-02-0.970D-04-0.166D-02 Coeff-Com: 0.117D-01 0.337D+00 0.659D+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 0.132D+00 0.868D+00 Coeff: 0.117D-03 0.610D-03-0.708D-03-0.552D-02-0.959D-04-0.164D-02 Coeff: 0.116D-01 0.335D+00 0.661D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=4.07D-03 DE=-1.56D-03 OVMax= 1.01D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86509109454 Delta-E= -0.000315442571 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86509109454 IErMin=10 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 8.05D-05 BMatP= 9.39D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.728D-04 0.119D-03-0.148D-03-0.427D-02 0.115D-02-0.151D-01 Coeff-Com: -0.161D-01 0.129D+00 0.330D+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: 0.725D-04 0.119D-03-0.147D-03-0.425D-02 0.114D-02-0.150D-01 Coeff: -0.160D-01 0.128D+00 0.328D+00 0.577D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=1.47D-03 DE=-3.15D-04 OVMax= 2.49D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86511814199 Delta-E= -0.000027047446 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86511814199 IErMin=11 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 8.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.356D-04-0.676D-04 0.115D-03-0.261D-03 0.349D-03-0.386D-02 Coeff-Com: -0.533D-02-0.175D-01 0.924D-02 0.254D+00 0.763D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.355D-04-0.675D-04 0.115D-03-0.261D-03 0.348D-03-0.385D-02 Coeff: -0.532D-02-0.174D-01 0.922D-02 0.253D+00 0.764D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.04D-03 DE=-2.70D-05 OVMax= 2.97D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86512478019 Delta-E= -0.000006638205 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86512478019 IErMin=12 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.447D-05-0.408D-04 0.120D-03 0.732D-03-0.221D-03 0.149D-02 Coeff-Com: 0.179D-02-0.384D-01-0.678D-01-0.437D-01 0.328D+00 0.818D+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: -0.446D-05-0.407D-04 0.119D-03 0.731D-03-0.221D-03 0.149D-02 Coeff: 0.178D-02-0.383D-01-0.677D-01-0.436D-01 0.328D+00 0.818D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=8.29D-04 DE=-6.64D-06 OVMax= 1.67D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86512770182 Delta-E= -0.000002921632 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86512770182 IErMin=13 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-05 0.170D-04-0.247D-04 0.273D-03-0.125D-03 0.920D-03 Coeff-Com: 0.979D-03-0.746D-02-0.262D-01-0.560D-01-0.738D-01 0.323D+00 Coeff-Com: 0.838D+00 Coeff: 0.453D-05 0.170D-04-0.247D-04 0.273D-03-0.125D-03 0.920D-03 Coeff: 0.979D-03-0.746D-02-0.262D-01-0.560D-01-0.738D-01 0.323D+00 Coeff: 0.838D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=4.69D-04 DE=-2.92D-06 OVMax= 6.84D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86512866371 Delta-E= -0.000000961886 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86512866371 IErMin=14 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-05 0.169D-04-0.346D-04-0.624D-04 0.776D-05-0.114D-03 Coeff-Com: -0.295D-03 0.504D-02 0.317D-02-0.126D-01-0.737D-01-0.562D-01 Coeff-Com: 0.240D+00 0.895D+00 Coeff: 0.191D-05 0.169D-04-0.346D-04-0.624D-04 0.776D-05-0.114D-03 Coeff: -0.295D-03 0.504D-02 0.317D-02-0.126D-01-0.737D-01-0.562D-01 Coeff: 0.240D+00 0.895D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=2.52D-04 DE=-9.62D-07 OVMax= 3.12D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86512891023 Delta-E= -0.000000246526 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86512891023 IErMin=15 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-07 0.951D-06-0.796D-05-0.137D-03 0.618D-04-0.409D-03 Coeff-Com: -0.540D-03 0.574D-02 0.127D-01 0.122D-01-0.134D-01-0.160D+00 Coeff-Com: -0.202D+00 0.534D+00 0.811D+00 Coeff: 0.589D-07 0.951D-06-0.796D-05-0.137D-03 0.618D-04-0.409D-03 Coeff: -0.540D-03 0.574D-02 0.127D-01 0.122D-01-0.134D-01-0.160D+00 Coeff: -0.202D+00 0.534D+00 0.811D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.85D-04 DE=-2.47D-07 OVMax= 2.43D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86512902472 Delta-E= -0.000000114482 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86512902472 IErMin=16 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-06-0.624D-05 0.114D-04-0.560D-04 0.158D-04-0.945D-04 Coeff-Com: -0.451D-04 0.151D-02 0.612D-02 0.111D-01 0.917D-02-0.613D-01 Coeff-Com: -0.155D+00-0.168D-01 0.307D+00 0.899D+00 Coeff: -0.786D-06-0.624D-05 0.114D-04-0.560D-04 0.158D-04-0.945D-04 Coeff: -0.451D-04 0.151D-02 0.612D-02 0.111D-01 0.917D-02-0.613D-01 Coeff: -0.155D+00-0.168D-01 0.307D+00 0.899D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.11D-04 DE=-1.14D-07 OVMax= 1.20D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86512905291 Delta-E= -0.000000028198 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86512905291 IErMin=17 ErrMin= 5.49D-06 ErrMax= 5.49D-06 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-06-0.368D-05 0.646D-05-0.179D-04-0.317D-05 0.239D-04 Coeff-Com: 0.107D-03 0.267D-03 0.167D-02 0.440D-02 0.323D-02-0.125D-01 Coeff-Com: -0.285D-01-0.102D+00-0.659D-02 0.434D+00 0.706D+00 Coeff: -0.829D-06-0.368D-05 0.646D-05-0.179D-04-0.317D-05 0.239D-04 Coeff: 0.107D-03 0.267D-03 0.167D-02 0.440D-02 0.323D-02-0.125D-01 Coeff: -0.285D-01-0.102D+00-0.659D-02 0.434D+00 0.706D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=4.00D-05 DE=-2.82D-08 OVMax= 6.15D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86512905769 Delta-E= -0.000000004773 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86512905769 IErMin=18 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 7.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-07-0.428D-06 0.841D-06-0.119D-05-0.584D-05 0.318D-04 Coeff-Com: 0.818D-04-0.624D-04-0.257D-03 0.440D-04-0.152D-02 0.554D-02 Coeff-Com: 0.281D-01-0.622D-01-0.932D-01 0.251D-01 0.503D+00 0.596D+00 Coeff: -0.465D-07-0.428D-06 0.841D-06-0.119D-05-0.584D-05 0.318D-04 Coeff: 0.818D-04-0.624D-04-0.257D-03 0.440D-04-0.152D-02 0.554D-02 Coeff: 0.281D-01-0.622D-01-0.932D-01 0.251D-01 0.503D+00 0.596D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=1.80D-05 DE=-4.77D-09 OVMax= 3.97D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86512905958 Delta-E= -0.000000001892 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86512905958 IErMin=19 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-06 0.410D-06-0.243D-06 0.360D-06-0.188D-05-0.611D-07 Coeff-Com: 0.963D-05-0.558D-04-0.211D-03-0.272D-03-0.569D-03 0.357D-02 Coeff-Com: 0.111D-01-0.141D-01-0.383D-01-0.350D-01 0.132D+00 0.274D+00 Coeff-Com: 0.668D+00 Coeff: 0.235D-06 0.410D-06-0.243D-06 0.360D-06-0.188D-05-0.611D-07 Coeff: 0.963D-05-0.558D-04-0.211D-03-0.272D-03-0.569D-03 0.357D-02 Coeff: 0.111D-01-0.141D-01-0.383D-01-0.350D-01 0.132D+00 0.274D+00 Coeff: 0.668D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=5.29D-06 DE=-1.89D-09 OVMax= 1.17D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86512905972 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86512905972 IErMin=20 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 5.95D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-07 0.169D-06-0.241D-06 0.272D-07 0.238D-06-0.868D-05 Coeff-Com: -0.131D-04-0.318D-04-0.537D-04-0.178D-04 0.438D-03 0.677D-03 Coeff-Com: -0.202D-02 0.268D-02-0.744D-03-0.126D-01-0.259D-01 0.257D-01 Coeff-Com: 0.353D+00 0.658D+00 Coeff: 0.206D-07 0.169D-06-0.241D-06 0.272D-07 0.238D-06-0.868D-05 Coeff: -0.131D-04-0.318D-04-0.537D-04-0.178D-04 0.438D-03 0.677D-03 Coeff: -0.202D-02 0.268D-02-0.744D-03-0.126D-01-0.259D-01 0.257D-01 Coeff: 0.353D+00 0.658D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=2.02D-06 DE=-1.41D-10 OVMax= 5.31D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86512905975 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86512905975 IErMin=20 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 5.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-07-0.162D-07 0.694D-06 0.428D-07-0.294D-06-0.312D-05 Coeff-Com: -0.309D-04-0.657D-04-0.102D-03 0.332D-03 0.266D-03-0.958D-03 Coeff-Com: 0.112D-02 0.373D-02-0.778D-03-0.230D-01-0.301D-01-0.145D-01 Coeff-Com: 0.217D+00 0.848D+00 Coeff: -0.234D-07-0.162D-07 0.694D-06 0.428D-07-0.294D-06-0.312D-05 Coeff: -0.309D-04-0.657D-04-0.102D-03 0.332D-03 0.266D-03-0.958D-03 Coeff: 0.112D-02 0.373D-02-0.778D-03-0.230D-01-0.301D-01-0.145D-01 Coeff: 0.217D+00 0.848D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=6.86D-07 DE=-3.18D-11 OVMax= 3.27D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86512905976 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86512905976 IErMin=20 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 8.63D-13 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-07 0.346D-06 0.399D-07 0.407D-06-0.846D-06-0.101D-04 Coeff-Com: -0.156D-04-0.237D-04 0.102D-03 0.197D-04-0.467D-03 0.324D-03 Coeff-Com: 0.211D-02 0.103D-02-0.800D-02-0.158D-01-0.394D-01 0.314D-01 Coeff-Com: 0.362D+00 0.666D+00 Coeff: -0.228D-07 0.346D-06 0.399D-07 0.407D-06-0.846D-06-0.101D-04 Coeff: -0.156D-04-0.237D-04 0.102D-03 0.197D-04-0.467D-03 0.324D-03 Coeff: 0.211D-02 0.103D-02-0.800D-02-0.158D-01-0.394D-01 0.314D-01 Coeff: 0.362D+00 0.666D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=2.13D-07 DE=-1.05D-11 OVMax= 6.08D-07 SCF Done: E(UB+HF-LYP) = -1268.86512906 A.U. after 22 cycles Convg = 0.6056D-08 -V/T = 3.0316 S**2 = 0.7571 KE= 6.245624960616D+02 PE=-6.417239617714D+03 EE= 2.700065853451D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 12:35:20 2008, MaxMem= 1009254400 cpu: 1255.8 (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= 4348 LenP2D= 18205. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:35:41 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 12:35:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 12:37:06 2008, MaxMem= 1009254400 cpu: 249.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.35277203D+00-4.22009509D-03 5.58911633D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000219587 0.000025096 -0.000313773 2 47 -0.000010780 0.000127061 -0.000114703 3 47 -0.000111978 0.000031967 0.000191834 4 47 -0.000068055 0.000018158 -0.000134208 5 47 -0.000274809 -0.000115363 -0.000156343 6 47 0.000421612 0.000055481 0.000063232 7 47 -0.000224791 -0.000137401 0.000226949 8 7 0.000246889 0.000086806 0.000390677 9 6 -0.000488093 0.000149227 -0.000241032 10 6 0.000254491 -0.000717934 0.000473083 11 6 0.000011377 0.000517826 -0.000149621 12 6 -0.000058546 -0.000089036 -0.000112152 13 6 0.000089798 -0.000018681 -0.000069973 14 1 0.000013242 -0.000064474 0.000002299 15 1 0.000119728 -0.000054697 0.000027213 16 1 -0.000137353 0.000189538 -0.000090008 17 1 0.000053626 -0.000002523 0.000002232 18 1 -0.000055946 -0.000001049 0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717934 RMS 0.000212221 Leave Link 716 at Wed Jul 16 12:37:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405709 RMS 0.000094327 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Trust test= 1.19D+00 RLast= 1.94D-01 DXMaxT set to 9.80D-01 Eigenvalues --- 0.00006 0.00151 0.00630 0.01231 0.01750 Eigenvalues --- 0.01857 0.01958 0.02013 0.02148 0.02214 Eigenvalues --- 0.02324 0.02471 0.03276 0.03498 0.05593 Eigenvalues --- 0.06086 0.07146 0.07835 0.08131 0.09040 Eigenvalues --- 0.09391 0.09546 0.10315 0.10900 0.11175 Eigenvalues --- 0.12229 0.12876 0.15990 0.16006 0.16007 Eigenvalues --- 0.16017 0.17854 0.21590 0.22005 0.22027 Eigenvalues --- 0.23364 0.28097 0.31367 0.35017 0.35177 Eigenvalues --- 0.35349 0.36275 0.36633 0.42936 0.43484 Eigenvalues --- 0.47390 0.51480 0.546541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.19931319D-05. Quartic linear search produced a step of 1.50406. Iteration 1 RMS(Cart)= 0.10010923 RMS(Int)= 0.00466300 Iteration 2 RMS(Cart)= 0.00435464 RMS(Int)= 0.00073426 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00073423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32142 -0.00006 0.00034 -0.00040 -0.00046 5.32096 R2 5.32948 -0.00002 0.00062 -0.00072 0.00009 5.32957 R3 5.31567 0.00027 -0.00572 0.00002 -0.00441 5.31126 R4 4.40974 -0.00024 0.00165 0.00031 0.00196 4.41170 R5 5.32389 -0.00009 -0.00329 -0.00106 -0.00438 5.31951 R6 5.40235 -0.00005 -0.00651 -0.00340 -0.01111 5.39124 R7 5.36345 0.00001 0.00105 -0.00127 -0.00063 5.36282 R8 5.40838 -0.00011 -0.00512 -0.00262 -0.00857 5.39982 R9 5.31918 -0.00003 -0.00212 -0.00120 -0.00530 5.31388 R10 5.54171 -0.00013 0.00800 0.00322 0.01181 5.55352 R11 5.23677 -0.00003 -0.00259 -0.00008 -0.00210 5.23468 R12 5.24806 -0.00033 0.00295 0.00051 0.00445 5.25251 R13 5.53765 -0.00005 0.00866 0.00306 0.01293 5.55058 R14 2.57042 0.00010 -0.00080 -0.00020 -0.00100 2.56942 R15 2.57150 0.00005 0.00043 0.00014 0.00056 2.57206 R16 2.65512 -0.00020 0.00049 0.00013 0.00062 2.65574 R17 2.05096 0.00004 0.00000 0.00002 0.00002 2.05098 R18 2.65921 0.00041 -0.00058 -0.00007 -0.00065 2.65856 R19 2.05163 -0.00009 -0.00002 -0.00002 -0.00004 2.05160 R20 2.66110 -0.00010 0.00040 0.00003 0.00042 2.66152 R21 2.05319 -0.00001 0.00002 0.00002 0.00004 2.05323 R22 2.65373 0.00007 -0.00031 -0.00002 -0.00032 2.65341 R23 2.05133 0.00001 -0.00003 -0.00002 -0.00005 2.05127 R24 2.05111 0.00000 0.00001 0.00002 0.00003 2.05114 A1 2.09412 -0.00004 -0.00078 -0.00035 -0.00176 2.09236 A2 2.08943 0.00000 0.00422 0.00213 0.00680 2.09623 A3 2.09955 0.00004 -0.00300 -0.00167 -0.00510 2.09445 A4 2.12885 -0.00001 0.00247 0.00054 0.00322 2.13207 A5 2.12028 0.00007 -0.00398 -0.00183 -0.00736 2.11292 A6 2.09193 -0.00001 -0.00238 -0.00148 -0.00594 2.08599 A7 3.01255 0.00000 -0.02931 -0.01715 -0.04712 2.96544 A8 2.09480 0.00008 -0.00068 0.00015 -0.00002 2.09478 A9 2.03368 -0.00006 0.00104 0.00095 0.00250 2.03618 A10 3.02613 -0.00009 -0.01658 -0.00796 -0.02526 3.00087 A11 2.09622 -0.00007 0.00274 0.00103 0.00454 2.10077 A12 2.08078 0.00001 -0.00236 -0.00150 -0.00439 2.07639 A13 2.06260 0.00001 -0.00472 -0.00315 -0.01033 2.05227 A14 2.13868 0.00000 -0.00287 -0.00111 -0.00464 2.13404 A15 2.06309 0.00005 -0.00131 -0.00089 -0.00290 2.06019 A16 2.08015 -0.00005 -0.00629 -0.00368 -0.01256 2.06759 A17 2.11465 -0.00023 0.00281 0.00063 0.00343 2.11809 A18 2.09588 0.00025 -0.00309 -0.00078 -0.00387 2.09202 A19 2.07265 -0.00002 0.00028 0.00015 0.00043 2.07308 A20 2.13442 0.00006 -0.00006 -0.00007 -0.00012 2.13430 A21 2.03259 -0.00004 -0.00027 -0.00018 -0.00045 2.03214 A22 2.11616 -0.00002 0.00031 0.00024 0.00055 2.11671 A23 2.07545 -0.00005 -0.00008 -0.00005 -0.00013 2.07532 A24 2.08878 0.00020 -0.00070 -0.00005 -0.00074 2.08804 A25 2.11895 -0.00014 0.00078 0.00009 0.00087 2.11983 A26 2.07402 0.00000 0.00014 0.00010 0.00024 2.07426 A27 2.10527 -0.00006 0.00040 0.00002 0.00043 2.10570 A28 2.10390 0.00006 -0.00054 -0.00013 -0.00067 2.10323 A29 2.07517 0.00000 -0.00006 -0.00004 -0.00010 2.07507 A30 2.11726 0.00001 -0.00029 -0.00003 -0.00032 2.11694 A31 2.09075 -0.00001 0.00034 0.00007 0.00042 2.09117 A32 2.13465 0.00001 -0.00023 -0.00011 -0.00034 2.13431 A33 2.03235 -0.00002 -0.00025 -0.00003 -0.00028 2.03207 A34 2.11618 0.00000 0.00048 0.00013 0.00061 2.11679 A35 3.14558 -0.00001 0.00362 0.00213 0.00962 3.15519 A36 3.17261 -0.00009 0.03030 0.01459 0.04424 3.21684 A37 3.13866 -0.00001 0.00277 0.00168 0.00440 3.14306 A38 3.18959 -0.00004 -0.02222 -0.01187 -0.03401 3.15558 D1 1.77902 0.00001 0.08833 0.05827 0.14559 1.92461 D2 -1.36308 -0.00001 0.08695 0.05720 0.14462 -1.21846 D3 -1.40634 0.00011 0.06768 0.04784 0.11502 -1.29132 D4 1.73475 0.00010 0.06630 0.04677 0.11404 1.84879 D5 0.09720 0.00005 -0.00279 0.00398 0.00090 0.09810 D6 -3.05819 0.00009 0.02046 0.01299 0.03302 -3.02517 D7 0.16496 -0.00001 0.05498 0.02427 0.07867 0.24362 D8 -2.96276 -0.00005 0.03147 0.01518 0.04649 -2.91627 D9 1.90100 0.00008 0.09344 0.06318 0.15694 2.05794 D10 -1.23959 0.00005 0.09387 0.06316 0.15688 -1.08271 D11 -1.25444 0.00012 0.11680 0.07222 0.18912 -1.06532 D12 1.88816 0.00009 0.11723 0.07220 0.18907 2.07722 D13 -0.25896 -0.00003 -0.05202 -0.03012 -0.08165 -0.34062 D14 0.15321 -0.00006 0.05373 0.02757 0.08075 0.23396 D15 0.10709 0.00013 -0.00171 0.00061 -0.00126 0.10583 D16 -0.27074 -0.00009 -0.05424 -0.02730 -0.08090 -0.35164 D17 -3.14075 0.00003 0.00054 0.00044 0.00073 -3.14001 D18 0.00781 -0.00005 0.00245 0.00116 0.00333 0.01114 D19 -0.00015 0.00006 0.00012 0.00045 0.00079 0.00064 D20 -3.13477 -0.00002 0.00203 0.00118 0.00338 -3.13139 D21 -3.13854 -0.00001 0.00104 0.00032 0.00161 -3.13693 D22 0.00697 -0.00002 0.00183 0.00091 0.00301 0.00998 D23 0.00404 -0.00004 0.00146 0.00030 0.00155 0.00559 D24 -3.13364 -0.00004 0.00225 0.00089 0.00295 -3.13069 D25 -0.00256 -0.00005 -0.00122 -0.00067 -0.00199 -0.00455 D26 3.13713 0.00003 -0.00173 -0.00054 -0.00233 3.13479 D27 3.13174 0.00003 -0.00322 -0.00143 -0.00471 3.12703 D28 -0.01176 0.00012 -0.00373 -0.00130 -0.00506 -0.01682 D29 0.00143 0.00002 0.00076 0.00014 0.00086 0.00230 D30 -3.13976 0.00002 0.00108 0.00037 0.00146 -3.13830 D31 -3.13822 -0.00007 0.00129 0.00000 0.00122 -3.13700 D32 0.00377 -0.00007 0.00160 0.00023 0.00182 0.00559 D33 0.00219 0.00000 0.00071 0.00056 0.00132 0.00351 D34 -3.14090 -0.00002 0.00051 0.00017 0.00075 -3.14015 D35 -3.13980 0.00000 0.00039 0.00034 0.00072 -3.13908 D36 0.00029 -0.00001 0.00019 -0.00006 0.00015 0.00044 D37 -0.00508 0.00001 -0.00187 -0.00081 -0.00260 -0.00768 D38 3.13241 0.00001 -0.00270 -0.00143 -0.00408 3.12833 D39 3.13799 0.00003 -0.00168 -0.00042 -0.00205 3.13595 D40 -0.00770 0.00003 -0.00251 -0.00104 -0.00352 -0.01122 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.484886 0.001800 NO RMS Displacement 0.100664 0.001200 NO Predicted change in Energy=-6.280168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:37:28 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 0.055059 -0.035467 0.005807 2 47 0 0.032510 -0.207201 2.816205 3 47 0 2.413720 0.458973 1.470818 4 47 0 2.421254 -0.039596 4.367005 5 47 0 -0.028842 -0.166858 5.653137 6 47 0 -2.425191 -0.388883 4.262500 7 47 0 -2.302945 -0.762117 1.351638 8 7 0 0.068533 0.122262 -2.323390 9 6 0 -0.205553 -0.954516 -3.107072 10 6 0 -0.201080 -0.882090 -4.510556 11 6 0 0.091787 0.348081 -5.127108 12 6 0 0.373318 1.464624 -4.316118 13 6 0 0.356314 1.311018 -2.920523 14 1 0 0.100041 0.436800 -6.209970 15 1 0 -0.439403 -1.880413 -2.591342 16 1 0 -0.420044 -1.770643 -5.094664 17 1 0 0.603041 2.432852 -4.749759 18 1 0 0.579405 2.142318 -2.259240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815731 0.000000 3 Ag 2.820285 2.814963 0.000000 4 Ag 4.961748 2.852923 2.938797 0.000000 5 Ag 5.649481 2.837882 4.883602 2.770072 0.000000 6 Ag 4.939229 2.857459 5.650434 4.860139 2.779506 7 Ag 2.810599 2.811982 4.873622 5.650888 4.901915 8 N 2.334570 5.150270 4.473174 7.093862 7.982359 9 C 3.256161 5.974978 5.460368 7.974899 8.797323 10 C 4.602164 7.361486 6.664267 9.295027 10.190283 11 C 5.147357 7.962920 6.995449 9.783400 10.793211 12 C 4.585913 7.333565 6.217974 9.047284 10.109872 13 C 3.235303 5.943054 4.923696 7.693907 8.708623 14 H 6.233855 9.049372 8.021727 10.839160 11.879155 15 H 3.223895 5.680132 5.487639 7.745357 8.430674 16 H 5.408453 8.076572 7.490458 10.029591 10.873840 17 H 5.385935 8.033629 6.772764 9.619475 10.741416 18 H 3.185613 5.619562 4.484606 7.215281 8.264864 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.937238 0.000000 8 N 7.060728 4.462271 0.000000 9 C 7.717339 4.931142 1.359681 0.000000 10 C 9.064019 6.228768 2.421799 1.405359 0.000000 11 C 9.749002 6.995816 2.812894 2.421925 1.406850 12 C 9.211940 6.651633 2.421940 2.765705 2.423799 13 C 7.888109 5.442509 1.361075 2.341611 2.765612 14 H 10.804221 8.024317 3.899414 3.414253 2.172131 15 H 7.289936 4.502273 2.083388 1.085333 2.176426 16 H 9.668837 6.790968 3.391425 2.159304 1.085659 17 H 9.917318 7.475267 3.392903 3.850520 3.419454 18 H 7.613651 5.457300 2.084642 3.305354 3.850276 11 12 13 14 15 11 C 0.000000 12 C 1.408415 0.000000 13 C 2.422032 1.404125 0.000000 14 H 1.086521 2.172045 3.413267 0.000000 15 H 3.417376 3.850278 3.305564 4.330698 0.000000 16 H 2.179912 3.420893 3.850488 2.527291 2.505803 17 H 2.179459 1.085487 2.159974 2.523776 4.934542 18 H 3.417854 2.175428 1.085415 4.329763 4.163007 16 17 18 16 H 0.000000 17 H 4.339934 0.000000 18 H 4.934551 2.507519 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 2.097043 -0.003964 -0.012096 2 47 0 -0.718306 0.001664 -0.058114 3 47 0 0.676802 -2.437493 0.109813 4 47 0 -2.238546 -2.404081 -0.259183 5 47 0 -3.551056 0.006842 0.112393 6 47 0 -2.193308 2.427157 0.268122 7 47 0 0.699005 2.423246 -0.243620 8 7 0 4.430983 -0.006272 0.042118 9 6 0 5.163389 0.470317 -0.999600 10 6 0 6.568690 0.476582 -0.988498 11 6 0 7.242076 -0.022441 0.141438 12 6 0 6.484229 -0.513971 1.222039 13 6 0 5.083079 -0.493167 1.133095 14 1 0 8.327847 -0.028241 0.181405 15 1 0 4.604815 0.858238 -1.845449 16 1 0 7.110616 0.861713 -1.846779 17 1 0 6.962649 -0.906836 2.113697 18 1 0 4.461543 -0.873358 1.937628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1927562 0.0859900 0.0608469 Leave Link 202 at Wed Jul 16 12:37:39 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 1824.5859748389 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 12:37:49 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= 4348 LenP2D= 18216. 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 12:38:06 2008, MaxMem= 1009254400 cpu: 22.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:38:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10070.2459758332 Leave Link 401 at Wed Jul 16 12:38:37 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= -1268.82120119734 DIIS: error= 2.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.82120119734 IErMin= 1 ErrMin= 2.01D-02 ErrMax= 2.01D-02 EMaxC= 1.00D-01 BMatC= 5.93D-02 BMatP= 5.93D-02 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.76D-02 MaxDP=8.30D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.49007433988 Delta-E= 1.331126857460 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.48D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.82120119734 IErMin= 1 ErrMin= 2.01D-02 ErrMax= 1.48D-01 EMaxC= 1.00D+00 BMatC= 8.23D+00 BMatP= 5.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D+00 0.693D-02 Coeff: 0.993D+00 0.693D-02 Gap= -0.031 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=4.09D-02 DE= 1.33D+00 OVMax= 9.39D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86441355413 Delta-E= -1.374339214247 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86441355413 IErMin= 3 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D+00 BMatC= 1.27D-03 BMatP= 5.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-01 0.472D-02 0.109D+01 Coeff: -0.925D-01 0.472D-02 0.109D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=9.41D-03 DE=-1.37D+00 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.86495214401 Delta-E= -0.000538589879 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86495214401 IErMin= 4 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D+00 BMatC= 9.62D-04 BMatP= 1.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.900D-03 0.586D+00 0.469D+00 Coeff: -0.559D-01 0.900D-03 0.586D+00 0.469D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=6.64D-03 DE=-5.39D-04 OVMax= 5.21D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86514264861 Delta-E= -0.000190504608 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86514264861 IErMin= 5 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D+00 BMatC= 2.04D-04 BMatP= 9.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01-0.616D-03 0.169D+00 0.323D+00 0.526D+00 Coeff: -0.178D-01-0.616D-03 0.169D+00 0.323D+00 0.526D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=2.16D-03 DE=-1.91D-04 OVMax= 2.62D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86519526482 Delta-E= -0.000052616208 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86519526482 IErMin= 6 ErrMin= 2.21D-04 ErrMax= 2.21D-04 EMaxC= 1.00D+00 BMatC= 1.00D-05 BMatP= 2.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02-0.956D-04 0.249D-01 0.102D+00 0.248D+00 0.629D+00 Coeff: -0.330D-02-0.956D-04 0.249D-01 0.102D+00 0.248D+00 0.629D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=4.96D-04 DE=-5.26D-05 OVMax= 1.46D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.86519798254 Delta-E= -0.000002717718 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86519798254 IErMin= 7 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D+00 BMatC= 2.65D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03 0.432D-04-0.738D-02 0.217D-01 0.844D-01 0.402D+00 Coeff-Com: 0.499D+00 Coeff: 0.271D-03 0.432D-04-0.738D-02 0.217D-01 0.844D-01 0.402D+00 Coeff: 0.499D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=1.95D-04 DE=-2.72D-06 OVMax= 6.66D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86519900214 Delta-E= -0.000001019600 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86519900214 IErMin= 8 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D+00 BMatC= 9.96D-08 BMatP= 2.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03 0.403D-05-0.594D-02-0.179D-02 0.995D-02 0.104D+00 Coeff-Com: 0.203D+00 0.690D+00 Coeff: 0.461D-03 0.403D-05-0.594D-02-0.179D-02 0.995D-02 0.104D+00 Coeff: 0.203D+00 0.690D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=5.90D-05 DE=-1.02D-06 OVMax= 4.03D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86519904999 Delta-E= -0.000000047847 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86519904999 IErMin= 8 ErrMin= 7.24D-06 ErrMax= 1.07D-05 EMaxC= 1.00D+00 BMatC= 2.60D-08 BMatP= 9.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.124D-05-0.262D-02-0.332D-02-0.318D-02 0.161D-01 Coeff-Com: 0.655D-01 0.393D+00 0.534D+00 Coeff: 0.233D-03-0.124D-05-0.262D-02-0.332D-02-0.318D-02 0.161D-01 Coeff: 0.655D-01 0.393D+00 0.534D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.80D-05 DE=-4.78D-08 OVMax= 2.29D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86519906693 Delta-E= -0.000000016943 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86519906693 IErMin=10 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D+00 BMatC= 2.88D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04 0.421D-06 0.398D-03-0.359D-03-0.216D-02-0.140D-01 Coeff-Com: -0.196D-01-0.398D-01 0.139D+00 0.936D+00 Coeff: -0.212D-04 0.421D-06 0.398D-03-0.359D-03-0.216D-02-0.140D-01 Coeff: -0.196D-01-0.398D-01 0.139D+00 0.936D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.89D-05 DE=-1.69D-08 OVMax= 2.90D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86519907541 Delta-E= -0.000000008479 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86519907541 IErMin=11 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D+00 BMatC= 1.65D-09 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03-0.248D-06 0.155D-02 0.141D-02 0.547D-04-0.177D-01 Coeff-Com: -0.465D-01-0.207D+00-0.160D+00 0.601D+00 0.827D+00 Coeff: -0.128D-03-0.248D-06 0.155D-02 0.141D-02 0.547D-04-0.177D-01 Coeff: -0.465D-01-0.207D+00-0.160D+00 0.601D+00 0.827D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=3.54D-05 DE=-8.48D-09 OVMax= 2.68D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86519907985 Delta-E= -0.000000004438 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86519907985 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D+00 BMatC= 2.13D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-05 0.679D-07 0.120D-04 0.122D-03 0.475D-03 0.237D-02 Coeff-Com: 0.184D-02-0.312D-02-0.556D-01-0.178D+00 0.101D+00 0.113D+01 Coeff: -0.449D-05 0.679D-07 0.120D-04 0.122D-03 0.475D-03 0.237D-02 Coeff: 0.184D-02-0.312D-02-0.556D-01-0.178D+00 0.101D+00 0.113D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=1.97D-05 DE=-4.44D-09 OVMax= 1.41D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86519908079 Delta-E= -0.000000000940 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86519908079 IErMin=13 ErrMin= 5.69D-07 ErrMax= 5.69D-07 EMaxC= 1.00D+00 BMatC= 1.55D-10 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04 0.365D-06-0.406D-03-0.295D-03 0.310D-03 0.633D-02 Coeff-Com: 0.140D-01 0.512D-01 0.917D-02-0.267D+00-0.168D+00 0.758D+00 Coeff-Com: 0.596D+00 Coeff: 0.311D-04 0.365D-06-0.406D-03-0.295D-03 0.310D-03 0.633D-02 Coeff: 0.140D-01 0.512D-01 0.917D-02-0.267D+00-0.168D+00 0.758D+00 Coeff: 0.596D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=6.44D-06 DE=-9.40D-10 OVMax= 4.87D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86519908096 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86519908096 IErMin=14 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D+00 BMatC= 1.88D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.212D-06-0.195D-03-0.162D-03 0.650D-05 0.227D-02 Coeff-Com: 0.618D-02 0.260D-01 0.191D-01-0.841D-01-0.105D+00 0.673D-01 Coeff-Com: 0.256D+00 0.812D+00 Coeff: 0.159D-04-0.212D-06-0.195D-03-0.162D-03 0.650D-05 0.227D-02 Coeff: 0.618D-02 0.260D-01 0.191D-01-0.841D-01-0.105D+00 0.673D-01 Coeff: 0.256D+00 0.812D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=3.03D-06 DE=-1.71D-10 OVMax= 2.09D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86519908098 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86519908098 IErMin=15 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D+00 BMatC= 3.96D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06-0.161D-07 0.123D-04-0.354D-05-0.862D-04-0.493D-03 Coeff-Com: -0.757D-03-0.111D-02 0.635D-02 0.312D-01-0.581D-02-0.175D+00 Coeff-Com: -0.142D-01 0.350D+00 0.810D+00 Coeff: -0.414D-06-0.161D-07 0.123D-04-0.354D-05-0.862D-04-0.493D-03 Coeff: -0.757D-03-0.111D-02 0.635D-02 0.312D-01-0.581D-02-0.175D+00 Coeff: -0.142D-01 0.350D+00 0.810D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=9.06D-07 DE=-1.96D-11 OVMax= 6.57D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86519908099 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86519908099 IErMin=16 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D+00 BMatC= 8.89D-13 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.133D-07 0.176D-04 0.632D-05-0.508D-04-0.416D-03 Coeff-Com: -0.783D-03-0.207D-02 0.270D-02 0.235D-01 0.259D-02-0.108D+00 Coeff-Com: -0.215D-01 0.162D+00 0.485D+00 0.457D+00 Coeff: -0.108D-05 0.133D-07 0.176D-04 0.632D-05-0.508D-04-0.416D-03 Coeff: -0.783D-03-0.207D-02 0.270D-02 0.235D-01 0.259D-02-0.108D+00 Coeff: -0.215D-01 0.162D+00 0.485D+00 0.457D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=2.94D-07 DE=-1.68D-11 OVMax= 6.75D-07 SCF Done: E(UB+HF-LYP) = -1268.86519908 A.U. after 16 cycles Convg = 0.6286D-08 -V/T = 3.0316 S**2 = 0.7571 KE= 6.245643787182D+02 PE=-6.418911303460D+03 EE= 2.700895750822D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 12:42:47 2008, MaxMem= 1009254400 cpu: 954.2 (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= 4348 LenP2D= 18216. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:43:09 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 12:43:19 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 12:44:32 2008, MaxMem= 1009254400 cpu: 248.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.34893843D+00-9.77024281D-03 7.87182650D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000469875 -0.000375235 -0.000425496 2 47 -0.000074522 0.000454349 -0.000153393 3 47 -0.000105266 0.000042306 0.000253937 4 47 0.000271286 0.000108779 -0.000204110 5 47 -0.000524898 -0.000331266 -0.000184069 6 47 0.000456374 0.000106943 0.000014936 7 47 -0.000556372 -0.000239692 0.000434536 8 7 0.000410667 0.000720653 0.000467263 9 6 -0.000646961 0.000053271 -0.000275998 10 6 0.000294506 -0.000947051 0.000654252 11 6 0.000048254 0.000776165 -0.000130036 12 6 -0.000092856 -0.000196786 -0.000331578 13 6 0.000042419 -0.000239987 0.000029597 14 1 0.000018907 -0.000116713 -0.000001561 15 1 0.000182083 -0.000084246 0.000002039 16 1 -0.000196355 0.000266379 -0.000153029 17 1 0.000101428 -0.000000962 0.000023794 18 1 -0.000098568 0.000003095 -0.000021086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947051 RMS 0.000334456 Leave Link 716 at Wed Jul 16 12:44:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000553564 RMS 0.000157841 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 18 19 Trust test= 1.11D+00 RLast= 4.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00202 0.00698 0.01233 0.01772 Eigenvalues --- 0.01900 0.01997 0.02039 0.02156 0.02214 Eigenvalues --- 0.02325 0.02481 0.03223 0.03571 0.05506 Eigenvalues --- 0.06097 0.07165 0.07887 0.08151 0.09136 Eigenvalues --- 0.09392 0.09532 0.10181 0.10992 0.11097 Eigenvalues --- 0.12349 0.12900 0.15989 0.16005 0.16011 Eigenvalues --- 0.16018 0.17651 0.21478 0.21995 0.22023 Eigenvalues --- 0.23358 0.28246 0.31258 0.35016 0.35179 Eigenvalues --- 0.35349 0.36212 0.36483 0.42926 0.43526 Eigenvalues --- 0.47292 0.51732 0.536271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.22176598D-05. Quartic linear search produced a step of 0.47144. Iteration 1 RMS(Cart)= 0.08051378 RMS(Int)= 0.00294780 Iteration 2 RMS(Cart)= 0.00275517 RMS(Int)= 0.00057464 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00057464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32096 -0.00012 -0.00022 -0.00073 -0.00126 5.31970 R2 5.32957 -0.00001 0.00004 0.00004 0.00024 5.32981 R3 5.31126 0.00053 -0.00208 0.00231 0.00125 5.31251 R4 4.41170 -0.00025 0.00092 -0.00082 0.00010 4.41180 R5 5.31951 -0.00007 -0.00206 -0.00156 -0.00367 5.31584 R6 5.39124 0.00011 -0.00524 -0.00186 -0.00802 5.38323 R7 5.36282 -0.00006 -0.00030 -0.00100 -0.00162 5.36120 R8 5.39982 -0.00007 -0.00404 -0.00298 -0.00770 5.39211 R9 5.31388 0.00007 -0.00250 -0.00078 -0.00484 5.30903 R10 5.55352 -0.00020 0.00557 0.00186 0.00789 5.56141 R11 5.23468 0.00018 -0.00099 0.00097 0.00042 5.23510 R12 5.25251 -0.00041 0.00210 -0.00043 0.00246 5.25496 R13 5.55058 -0.00016 0.00609 0.00221 0.00926 5.55984 R14 2.56942 0.00027 -0.00047 0.00002 -0.00045 2.56897 R15 2.57206 -0.00011 0.00027 -0.00011 0.00015 2.57221 R16 2.65574 -0.00026 0.00029 0.00001 0.00030 2.65605 R17 2.05098 0.00003 0.00001 -0.00002 -0.00001 2.05097 R18 2.65856 0.00051 -0.00031 -0.00003 -0.00034 2.65823 R19 2.05160 -0.00010 -0.00002 -0.00012 -0.00013 2.05146 R20 2.66152 -0.00024 0.00020 -0.00016 0.00004 2.66156 R21 2.05323 -0.00001 0.00002 0.00001 0.00003 2.05325 R22 2.65341 0.00019 -0.00015 0.00008 -0.00007 2.65334 R23 2.05127 0.00001 -0.00003 0.00001 -0.00001 2.05126 R24 2.05114 -0.00003 0.00001 -0.00010 -0.00008 2.05106 A1 2.09236 -0.00003 -0.00083 -0.00065 -0.00197 2.09039 A2 2.09623 -0.00001 0.00320 0.00212 0.00570 2.10193 A3 2.09445 0.00004 -0.00240 -0.00157 -0.00428 2.09017 A4 2.13207 -0.00005 0.00152 0.00047 0.00214 2.13421 A5 2.11292 0.00011 -0.00347 -0.00187 -0.00655 2.10637 A6 2.08599 0.00002 -0.00280 -0.00167 -0.00603 2.07996 A7 2.96544 0.00010 -0.02221 -0.01321 -0.03575 2.92969 A8 2.09478 0.00014 -0.00001 0.00087 0.00128 2.09607 A9 2.03618 -0.00004 0.00118 0.00082 0.00242 2.03860 A10 3.00087 -0.00018 -0.01191 -0.00658 -0.01902 2.98185 A11 2.10077 -0.00014 0.00214 0.00038 0.00310 2.10387 A12 2.07639 0.00002 -0.00207 -0.00098 -0.00348 2.07290 A13 2.05227 -0.00002 -0.00487 -0.00328 -0.00998 2.04230 A14 2.13404 0.00005 -0.00219 -0.00090 -0.00357 2.13047 A15 2.06019 0.00005 -0.00136 -0.00075 -0.00269 2.05750 A16 2.06759 -0.00007 -0.00592 -0.00434 -0.01224 2.05534 A17 2.11809 -0.00052 0.00162 -0.00020 0.00142 2.11950 A18 2.09202 0.00055 -0.00182 0.00026 -0.00156 2.09046 A19 2.07308 -0.00004 0.00020 -0.00006 0.00014 2.07322 A20 2.13430 0.00005 -0.00006 0.00007 0.00001 2.13431 A21 2.03214 -0.00001 -0.00021 0.00011 -0.00011 2.03203 A22 2.11671 -0.00004 0.00026 -0.00018 0.00008 2.11679 A23 2.07532 -0.00006 -0.00006 -0.00007 -0.00013 2.07519 A24 2.08804 0.00029 -0.00035 0.00021 -0.00014 2.08789 A25 2.11983 -0.00023 0.00041 -0.00013 0.00028 2.12010 A26 2.07426 0.00000 0.00012 0.00005 0.00016 2.07442 A27 2.10570 -0.00011 0.00020 -0.00005 0.00015 2.10584 A28 2.10323 0.00011 -0.00032 0.00001 -0.00031 2.10292 A29 2.07507 0.00001 -0.00005 0.00001 -0.00004 2.07503 A30 2.11694 0.00003 -0.00015 0.00002 -0.00013 2.11681 A31 2.09117 -0.00004 0.00020 -0.00003 0.00017 2.09134 A32 2.13431 0.00004 -0.00016 0.00002 -0.00014 2.13417 A33 2.03207 -0.00002 -0.00013 -0.00011 -0.00024 2.03183 A34 2.11679 -0.00003 0.00029 0.00009 0.00038 2.11717 A35 3.15519 -0.00004 0.00453 0.00336 0.01096 3.16615 A36 3.21684 -0.00028 0.02086 0.00841 0.02856 3.24540 A37 3.14306 0.00000 0.00207 0.00139 0.00343 3.14649 A38 3.15558 0.00017 -0.01603 -0.00854 -0.02450 3.13108 D1 1.92461 -0.00003 0.06864 0.04845 0.11628 2.04089 D2 -1.21846 -0.00007 0.06818 0.04902 0.11759 -1.10087 D3 -1.29132 0.00022 0.05423 0.04062 0.09439 -1.19694 D4 1.84879 0.00018 0.05376 0.04119 0.09570 1.94449 D5 0.09810 0.00014 0.00042 0.00261 0.00282 0.10093 D6 -3.02517 0.00007 0.01556 0.00939 0.02458 -3.00059 D7 0.24362 -0.00009 0.03709 0.01857 0.05512 0.29874 D8 -2.91627 -0.00002 0.02192 0.01183 0.03361 -2.88266 D9 2.05794 0.00015 0.07399 0.05269 0.12696 2.18490 D10 -1.08271 0.00013 0.07396 0.05333 0.12720 -0.95550 D11 -1.06532 0.00008 0.08916 0.05946 0.14870 -0.91662 D12 2.07722 0.00006 0.08913 0.06011 0.14894 2.22616 D13 -0.34062 0.00000 -0.03849 -0.01984 -0.05790 -0.39851 D14 0.23396 -0.00020 0.03807 0.01505 0.05265 0.28660 D15 0.10583 0.00028 -0.00060 0.00626 0.00555 0.11138 D16 -0.35164 -0.00011 -0.03814 -0.02350 -0.06106 -0.41270 D17 -3.14001 0.00004 0.00035 -0.00012 0.00002 -3.13999 D18 0.01114 -0.00006 0.00157 0.00003 0.00136 0.01251 D19 0.00064 0.00006 0.00037 -0.00076 -0.00021 0.00043 D20 -3.13139 -0.00004 0.00160 -0.00061 0.00113 -3.13026 D21 -3.13693 -0.00004 0.00076 -0.00051 0.00045 -3.13648 D22 0.00998 -0.00003 0.00142 0.00045 0.00209 0.01207 D23 0.00559 -0.00006 0.00073 0.00012 0.00068 0.00627 D24 -3.13069 -0.00005 0.00139 0.00108 0.00232 -3.12837 D25 -0.00455 -0.00005 -0.00094 0.00048 -0.00054 -0.00508 D26 3.13479 0.00007 -0.00110 0.00137 0.00021 3.13500 D27 3.12703 0.00006 -0.00222 0.00032 -0.00194 3.12508 D28 -0.01682 0.00018 -0.00238 0.00121 -0.00119 -0.01801 D29 0.00230 0.00003 0.00041 0.00044 0.00081 0.00311 D30 -3.13830 0.00001 0.00069 0.00000 0.00071 -3.13759 D31 -3.13700 -0.00009 0.00057 -0.00047 0.00005 -3.13695 D32 0.00559 -0.00011 0.00086 -0.00091 -0.00006 0.00554 D33 0.00351 -0.00003 0.00062 -0.00103 -0.00037 0.00314 D34 -3.14015 -0.00004 0.00035 -0.00103 -0.00061 -3.14076 D35 -3.13908 0.00000 0.00034 -0.00060 -0.00027 -3.13934 D36 0.00044 -0.00002 0.00007 -0.00059 -0.00050 -0.00006 D37 -0.00768 0.00004 -0.00123 0.00078 -0.00039 -0.00807 D38 3.12833 0.00003 -0.00192 -0.00023 -0.00210 3.12623 D39 3.13595 0.00006 -0.00096 0.00077 -0.00016 3.13579 D40 -0.01122 0.00005 -0.00166 -0.00023 -0.00187 -0.01309 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.367940 0.001800 NO RMS Displacement 0.080801 0.001200 NO Predicted change in Energy=-4.173000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:44:54 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 0.062062 -0.027413 0.007342 2 47 0 0.042191 -0.228021 2.815178 3 47 0 2.372554 0.622207 1.488674 4 47 0 2.405777 0.064553 4.378138 5 47 0 -0.047490 -0.135927 5.649287 6 47 0 -2.416019 -0.499430 4.238320 7 47 0 -2.233488 -0.956823 1.337690 8 7 0 0.069188 0.125420 -2.322265 9 6 0 -0.274365 -0.932871 -3.103337 10 6 0 -0.274459 -0.861255 -4.507030 11 6 0 0.087604 0.348912 -5.126007 12 6 0 0.441583 1.446580 -4.317604 13 6 0 0.424739 1.294523 -2.921874 14 1 0 0.093750 0.437139 -6.208936 15 1 0 -0.561655 -1.842351 -2.585409 16 1 0 -0.550609 -1.735097 -5.088961 17 1 0 0.726661 2.398937 -4.753507 18 1 0 0.703899 2.110061 -2.262330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.815064 0.000000 3 Ag 2.820413 2.813022 0.000000 4 Ag 4.960375 2.848681 2.942971 0.000000 5 Ag 5.644052 2.837023 4.872584 2.770295 0.000000 6 Ag 4.925938 2.853383 5.634630 4.856680 2.780807 7 Ag 2.811259 2.809419 4.871525 5.640064 4.903298 8 N 2.334625 5.149657 4.480575 7.096390 7.976688 9 C 3.257201 5.968738 5.523678 8.009399 8.791758 10 C 4.603052 7.356357 6.719808 9.326682 10.184714 11 C 5.147188 7.962244 7.003549 9.786908 10.787042 12 C 4.584958 7.337600 6.174229 9.021307 10.103585 13 C 3.234092 5.947962 4.868155 7.663388 8.702528 14 H 6.233692 9.048742 8.029969 10.842990 11.872902 15 H 3.225737 5.668953 5.593012 7.805954 8.425346 16 H 5.409607 8.068339 7.574104 10.079927 10.868323 17 H 5.384659 8.040796 6.695563 9.573700 10.735128 18 H 3.183106 5.628995 4.366711 7.153762 8.258495 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.942139 0.000000 8 N 7.043292 4.457447 0.000000 9 C 7.659927 4.854014 1.359442 0.000000 10 C 9.011013 6.165037 2.421739 1.405519 0.000000 11 C 9.730285 6.990836 2.812696 2.421815 1.406673 12 C 9.228038 6.701843 2.421884 2.765649 2.423779 13 C 7.909270 5.502600 1.361157 2.341572 2.765678 14 H 10.785234 8.019397 3.899229 3.414262 2.172071 15 H 7.197595 4.355443 2.083106 1.085329 2.176617 16 H 9.591913 6.688769 3.391206 2.159301 1.085588 17 H 9.956402 7.558193 3.392947 3.850463 3.419334 18 H 7.668233 5.567240 2.084527 3.305107 3.850271 11 12 13 14 15 11 C 0.000000 12 C 1.408436 0.000000 13 C 2.421991 1.404089 0.000000 14 H 1.086534 2.171888 3.413127 0.000000 15 H 3.417281 3.850202 3.305474 4.330772 0.000000 16 H 2.179859 3.420893 3.850476 2.527480 2.505873 17 H 2.179392 1.085479 2.160039 2.523390 4.934464 18 H 3.417910 2.175584 1.085372 4.329740 4.162640 16 17 18 16 H 0.000000 17 H 4.339837 0.000000 18 H 4.934458 2.507973 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 2.094553 -0.011853 0.000083 2 47 0 -0.719364 0.003357 -0.078793 3 47 0 0.662421 -2.438377 0.125410 4 47 0 -2.247873 -2.389459 -0.309189 5 47 0 -3.547601 0.014671 0.144023 6 47 0 -2.174020 2.426652 0.312877 7 47 0 0.705838 2.415280 -0.289180 8 7 0 4.428541 -0.012087 0.054618 9 6 0 5.160588 0.592890 -0.918106 10 6 0 6.566007 0.601978 -0.904018 11 6 0 7.239336 -0.031522 0.156187 12 6 0 6.481759 -0.656693 1.165608 13 6 0 5.080706 -0.629661 1.077376 14 1 0 8.325062 -0.038554 0.197498 15 1 0 4.601732 1.082725 -1.709105 16 1 0 7.107583 1.093032 -1.706554 17 1 0 6.960485 -1.156340 2.001933 18 1 0 4.459121 -1.110929 1.825737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1928440 0.0861407 0.0609493 Leave Link 202 at Wed Jul 16 12:45:05 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 1825.4231371761 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 12:45:16 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= 4350 LenP2D= 18233. 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 12:45:33 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:45:44 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= 0.7571 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10069.2550586427 Leave Link 401 at Wed Jul 16 12:46:04 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= -1268.83715417194 DIIS: error= 1.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83715417194 IErMin= 1 ErrMin= 1.60D-02 ErrMax= 1.60D-02 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 3.79D-02 IDIUse=3 WtCom= 8.40D-01 WtEn= 1.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-02 MaxDP=8.04D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.48664709580 Delta-E= 1.350507076138 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.49D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.83715417194 IErMin= 1 ErrMin= 1.60D-02 ErrMax= 1.49D-01 EMaxC= 1.00D+00 BMatC= 8.22D+00 BMatP= 3.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.446D-02 Coeff: 0.996D+00 0.446D-02 Gap= -0.033 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=3.09D-02 DE= 1.35D+00 OVMax= 9.50D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86475849339 Delta-E= -1.378111397588 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86475849339 IErMin= 3 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D+00 BMatC= 7.09D-04 BMatP= 3.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-01 0.300D-02 0.109D+01 Coeff: -0.960D-01 0.300D-02 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=6.78D-03 DE=-1.38D+00 OVMax= 8.62D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86513515856 Delta-E= -0.000376665168 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86513515856 IErMin= 4 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D+00 BMatC= 3.89D-04 BMatP= 7.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.373D-03 0.547D+00 0.506D+00 Coeff: -0.527D-01 0.373D-03 0.547D+00 0.506D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=4.23D-03 DE=-3.77D-04 OVMax= 3.57D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86520432036 Delta-E= -0.000069161797 Rises=F Damp=F DIIS: error= 5.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86520432036 IErMin= 5 ErrMin= 5.00D-04 ErrMax= 5.00D-04 EMaxC= 1.00D+00 BMatC= 1.18D-04 BMatP= 3.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01-0.464D-03 0.141D+00 0.359D+00 0.515D+00 Coeff: -0.151D-01-0.464D-03 0.141D+00 0.359D+00 0.515D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.63D-03 DE=-6.92D-05 OVMax= 1.81D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86523423047 Delta-E= -0.000029910118 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86523423047 IErMin= 6 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D+00 BMatC= 5.44D-06 BMatP= 1.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02-0.452D-04 0.176D-01 0.117D+00 0.245D+00 0.623D+00 Coeff: -0.258D-02-0.452D-04 0.176D-01 0.117D+00 0.245D+00 0.623D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.56D-04 DE=-2.99D-05 OVMax= 1.17D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.86523573435 Delta-E= -0.000001503880 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86523573435 IErMin= 7 ErrMin= 7.29D-05 ErrMax= 7.29D-05 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 5.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03 0.383D-04-0.783D-02 0.287D-01 0.868D-01 0.402D+00 Coeff-Com: 0.490D+00 Coeff: 0.336D-03 0.383D-04-0.783D-02 0.287D-01 0.868D-01 0.402D+00 Coeff: 0.490D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.48D-04 DE=-1.50D-06 OVMax= 5.55D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86523631472 Delta-E= -0.000000580361 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86523631472 IErMin= 8 ErrMin= 5.77D-06 ErrMax= 5.77D-06 EMaxC= 1.00D+00 BMatC= 6.53D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03 0.361D-05-0.593D-02-0.189D-02 0.941D-02 0.107D+00 Coeff-Com: 0.211D+00 0.680D+00 Coeff: 0.471D-03 0.361D-05-0.593D-02-0.189D-02 0.941D-02 0.107D+00 Coeff: 0.211D+00 0.680D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=5.71D-05 DE=-5.80D-07 OVMax= 3.66D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86523634944 Delta-E= -0.000000034727 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86523634944 IErMin= 8 ErrMin= 5.77D-06 ErrMax= 7.68D-06 EMaxC= 1.00D+00 BMatC= 1.35D-08 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.112D-05-0.250D-02-0.373D-02-0.298D-02 0.197D-01 Coeff-Com: 0.722D-01 0.369D+00 0.548D+00 Coeff: 0.224D-03-0.112D-05-0.250D-02-0.373D-02-0.298D-02 0.197D-01 Coeff: 0.722D-01 0.369D+00 0.548D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=2.42D-05 DE=-3.47D-08 OVMax= 2.09D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86523636059 Delta-E= -0.000000011148 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86523636059 IErMin=10 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D+00 BMatC= 2.01D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04-0.609D-07 0.826D-03-0.219D-03-0.250D-02-0.208D-01 Coeff-Com: -0.328D-01-0.895D-01 0.132D+00 0.101D+01 Coeff: -0.572D-04-0.609D-07 0.826D-03-0.219D-03-0.250D-02-0.208D-01 Coeff: -0.328D-01-0.895D-01 0.132D+00 0.101D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=4.07D-05 DE=-1.11D-08 OVMax= 3.02D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86523636806 Delta-E= -0.000000007469 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86523636806 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D+00 BMatC= 1.21D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03-0.158D-06 0.173D-02 0.159D-02-0.434D-03-0.236D-01 Coeff-Com: -0.575D-01-0.220D+00-0.162D+00 0.673D+00 0.787D+00 Coeff: -0.143D-03-0.158D-06 0.173D-02 0.159D-02-0.434D-03-0.236D-01 Coeff: -0.575D-01-0.220D+00-0.162D+00 0.673D+00 0.787D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=3.18D-05 DE=-7.47D-09 OVMax= 2.42D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86523637134 Delta-E= -0.000000003284 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86523637134 IErMin=12 ErrMin= 7.58D-07 ErrMax= 7.58D-07 EMaxC= 1.00D+00 BMatC= 1.48D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.130D-06 0.873D-04 0.262D-03 0.496D-03 0.141D-02 Coeff-Com: -0.122D-02-0.137D-01-0.715D-01-0.119D+00 0.169D+00 0.103D+01 Coeff: -0.107D-04 0.130D-06 0.873D-04 0.262D-03 0.496D-03 0.141D-02 Coeff: -0.122D-02-0.137D-01-0.715D-01-0.119D+00 0.169D+00 0.103D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=1.67D-05 DE=-3.28D-09 OVMax= 1.13D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86523637190 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86523637190 IErMin=13 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D+00 BMatC= 1.13D-10 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04 0.280D-06-0.406D-03-0.247D-03 0.468D-03 0.737D-02 Coeff-Com: 0.151D-01 0.474D-01-0.299D-02-0.255D+00-0.109D+00 0.716D+00 Coeff-Com: 0.581D+00 Coeff: 0.311D-04 0.280D-06-0.406D-03-0.247D-03 0.468D-03 0.737D-02 Coeff: 0.151D-01 0.474D-01-0.299D-02-0.255D+00-0.109D+00 0.716D+00 Coeff: 0.581D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=5.05D-06 DE=-5.56D-10 OVMax= 3.87D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86523637203 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86523637203 IErMin=14 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D+00 BMatC= 1.21D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.143D-06-0.207D-03-0.163D-03 0.944D-04 0.301D-02 Coeff-Com: 0.740D-02 0.257D-01 0.150D-01-0.934D-01-0.884D-01 0.108D+00 Coeff-Com: 0.256D+00 0.767D+00 Coeff: 0.169D-04-0.143D-06-0.207D-03-0.163D-03 0.944D-04 0.301D-02 Coeff: 0.740D-02 0.257D-01 0.150D-01-0.934D-01-0.884D-01 0.108D+00 Coeff: 0.256D+00 0.767D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=2.25D-06 DE=-1.26D-10 OVMax= 1.28D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86523637204 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86523637204 IErMin=15 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D+00 BMatC= 4.20D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-05-0.804D-07-0.104D-04-0.299D-04-0.785D-04-0.201D-03 Coeff-Com: 0.941D-04 0.207D-02 0.863D-02 0.149D-01-0.204D-01-0.138D+00 Coeff-Com: -0.151D-02 0.434D+00 0.701D+00 Coeff: 0.140D-05-0.804D-07-0.104D-04-0.299D-04-0.785D-04-0.201D-03 Coeff: 0.941D-04 0.207D-02 0.863D-02 0.149D-01-0.204D-01-0.138D+00 Coeff: -0.151D-02 0.434D+00 0.701D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=8.87D-07 DE=-1.23D-11 OVMax= 4.42D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86523637205 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86523637205 IErMin=16 ErrMin= 4.50D-08 ErrMax= 4.50D-08 EMaxC= 1.00D+00 BMatC= 1.66D-12 BMatP= 4.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.118D-07 0.254D-04 0.385D-05-0.699D-04-0.604D-03 Coeff-Com: -0.112D-02-0.274D-02 0.384D-02 0.266D-01-0.191D-03-0.117D+00 Coeff-Com: -0.384D-01 0.177D+00 0.481D+00 0.472D+00 Coeff: -0.167D-05 0.118D-07 0.254D-04 0.385D-05-0.699D-04-0.604D-03 Coeff: -0.112D-02-0.274D-02 0.384D-02 0.266D-01-0.191D-03-0.117D+00 Coeff: -0.384D-01 0.177D+00 0.481D+00 0.472D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=2.69D-07 DE=-7.73D-12 OVMax= 7.84D-07 SCF Done: E(UB+HF-LYP) = -1268.86523637 A.U. after 16 cycles Convg = 0.6984D-08 -V/T = 3.0316 S**2 = 0.7571 KE= 6.245665886212D+02 PE=-6.420577280146D+03 EE= 2.701722317977D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 Leave Link 502 at Wed Jul 16 12:50:14 2008, MaxMem= 1009254400 cpu: 953.4 (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= 4350 LenP2D= 18233. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:50:35 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 12:50:46 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 12:51:59 2008, MaxMem= 1009254400 cpu: 248.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.34439049D+00-1.46619489D-02 9.39083374D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000606084 -0.000588859 -0.000411289 2 47 -0.000110634 0.000678420 -0.000183210 3 47 -0.000112816 0.000037770 0.000274577 4 47 0.000487209 0.000188026 -0.000217082 5 47 -0.000650188 -0.000479062 -0.000184250 6 47 0.000448991 0.000118272 -0.000023780 7 47 -0.000739032 -0.000324440 0.000530638 8 7 0.000458280 0.000943146 0.000315002 9 6 -0.000769041 0.000013359 -0.000311189 10 6 0.000205929 -0.000958658 0.000731481 11 6 0.000151183 0.000866560 -0.000134749 12 6 -0.000119711 -0.000210143 -0.000413700 13 6 0.000127605 -0.000325959 0.000062095 14 1 0.000016002 -0.000138112 -0.000005654 15 1 0.000212511 -0.000086981 0.000077290 16 1 -0.000169590 0.000243689 -0.000192534 17 1 0.000080649 0.000010792 0.000036782 18 1 -0.000123431 0.000012181 0.000049571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958658 RMS 0.000394284 Leave Link 716 at Wed Jul 16 12:52:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664360 RMS 0.000188516 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 19 20 Trust test= 8.94D-01 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00253 0.00801 0.01238 0.01784 Eigenvalues --- 0.01948 0.02011 0.02070 0.02193 0.02244 Eigenvalues --- 0.02338 0.02435 0.03200 0.03652 0.05500 Eigenvalues --- 0.06121 0.07186 0.07919 0.08180 0.09091 Eigenvalues --- 0.09298 0.09578 0.09938 0.10896 0.11084 Eigenvalues --- 0.12399 0.12999 0.15989 0.16005 0.16012 Eigenvalues --- 0.16268 0.17230 0.21403 0.22000 0.22037 Eigenvalues --- 0.23503 0.26399 0.31127 0.35015 0.35191 Eigenvalues --- 0.35349 0.36096 0.36385 0.42801 0.43493 Eigenvalues --- 0.47237 0.51169 0.526091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.43763962D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13156700 RMS(Int)= 0.02139033 Iteration 2 RMS(Cart)= 0.04544909 RMS(Int)= 0.00147941 Iteration 3 RMS(Cart)= 0.00085767 RMS(Int)= 0.00121323 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00121323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31970 -0.00016 0.00000 -0.00425 -0.00498 5.31472 R2 5.32981 0.00001 0.00000 0.00075 0.00117 5.33097 R3 5.31251 0.00066 0.00000 0.00964 0.01182 5.32433 R4 4.41180 -0.00019 0.00000 -0.00106 -0.00106 4.41074 R5 5.31584 -0.00007 0.00000 -0.00850 -0.00874 5.30710 R6 5.38323 0.00022 0.00000 -0.01379 -0.01566 5.36757 R7 5.36120 -0.00010 0.00000 -0.00549 -0.00619 5.35501 R8 5.39211 -0.00004 0.00000 -0.01699 -0.01863 5.37349 R9 5.30903 0.00016 0.00000 -0.00840 -0.01170 5.29733 R10 5.56141 -0.00022 0.00000 0.01414 0.01514 5.57655 R11 5.23510 0.00031 0.00000 0.00464 0.00559 5.24068 R12 5.25496 -0.00044 0.00000 0.00282 0.00458 5.25954 R13 5.55984 -0.00022 0.00000 0.01631 0.01841 5.57824 R14 2.56897 0.00029 0.00000 -0.00066 -0.00066 2.56831 R15 2.57221 -0.00020 0.00000 -0.00018 -0.00018 2.57204 R16 2.65605 -0.00027 0.00000 0.00039 0.00039 2.65643 R17 2.05097 0.00005 0.00000 0.00007 0.00007 2.05105 R18 2.65823 0.00061 0.00000 -0.00019 -0.00019 2.65804 R19 2.05146 -0.00005 0.00000 -0.00012 -0.00012 2.05134 R20 2.66156 -0.00025 0.00000 -0.00022 -0.00022 2.66134 R21 2.05325 -0.00001 0.00000 0.00006 0.00006 2.05331 R22 2.65334 0.00024 0.00000 0.00015 0.00015 2.65349 R23 2.05126 0.00002 0.00000 0.00002 0.00002 2.05128 R24 2.05106 0.00001 0.00000 -0.00010 -0.00010 2.05096 A1 2.09039 -0.00002 0.00000 -0.00428 -0.00527 2.08512 A2 2.10193 -0.00004 0.00000 0.01205 0.01288 2.11481 A3 2.09017 0.00006 0.00000 -0.00908 -0.00949 2.08068 A4 2.13421 -0.00007 0.00000 0.00355 0.00380 2.13801 A5 2.10637 0.00012 0.00000 -0.01374 -0.01622 2.09015 A6 2.07996 0.00005 0.00000 -0.01314 -0.01611 2.06385 A7 2.92969 0.00017 0.00000 -0.07396 -0.07445 2.85524 A8 2.09607 0.00017 0.00000 0.00460 0.00562 2.10168 A9 2.03860 -0.00002 0.00000 0.00569 0.00674 2.04533 A10 2.98185 -0.00024 0.00000 -0.03821 -0.03928 2.94257 A11 2.10387 -0.00018 0.00000 0.00488 0.00594 2.10980 A12 2.07290 0.00002 0.00000 -0.00705 -0.00806 2.06484 A13 2.04230 -0.00004 0.00000 -0.02260 -0.02609 2.01621 A14 2.13047 0.00008 0.00000 -0.00657 -0.00752 2.12295 A15 2.05750 0.00005 0.00000 -0.00561 -0.00703 2.05047 A16 2.05534 -0.00008 0.00000 -0.02748 -0.03144 2.02391 A17 2.11950 -0.00060 0.00000 0.00119 0.00117 2.12068 A18 2.09046 0.00056 0.00000 -0.00177 -0.00176 2.08870 A19 2.07322 0.00004 0.00000 0.00058 0.00059 2.07380 A20 2.13431 0.00000 0.00000 -0.00018 -0.00018 2.13413 A21 2.03203 -0.00006 0.00000 -0.00063 -0.00063 2.03141 A22 2.11679 0.00006 0.00000 0.00081 0.00081 2.11760 A23 2.07519 -0.00007 0.00000 -0.00034 -0.00034 2.07485 A24 2.08789 0.00031 0.00000 0.00035 0.00035 2.08824 A25 2.12010 -0.00024 0.00000 -0.00001 -0.00001 2.12010 A26 2.07442 0.00001 0.00000 0.00045 0.00045 2.07488 A27 2.10584 -0.00013 0.00000 -0.00014 -0.00014 2.10570 A28 2.10292 0.00012 0.00000 -0.00031 -0.00031 2.10261 A29 2.07503 -0.00002 0.00000 -0.00019 -0.00019 2.07484 A30 2.11681 0.00006 0.00000 0.00001 0.00001 2.11682 A31 2.09134 -0.00004 0.00000 0.00017 0.00017 2.09151 A32 2.13417 0.00003 0.00000 -0.00033 -0.00034 2.13383 A33 2.03183 -0.00007 0.00000 -0.00116 -0.00115 2.03067 A34 2.11717 0.00004 0.00000 0.00147 0.00147 2.11864 A35 3.16615 -0.00007 0.00000 0.02531 0.03158 3.19773 A36 3.24540 -0.00039 0.00000 0.05048 0.04803 3.29343 A37 3.14649 -0.00001 0.00000 0.00707 0.00698 3.15348 A38 3.13108 0.00033 0.00000 -0.04743 -0.04720 3.08387 D1 2.04089 -0.00005 0.00000 0.25209 0.25034 2.29123 D2 -1.10087 -0.00010 0.00000 0.25745 0.25833 -0.84254 D3 -1.19694 0.00029 0.00000 0.20960 0.20853 -0.98840 D4 1.94449 0.00024 0.00000 0.21496 0.21652 2.16102 D5 0.10093 0.00020 0.00000 0.01363 0.01317 0.11409 D6 -3.00059 0.00005 0.00000 0.05165 0.05068 -2.94992 D7 0.29874 -0.00015 0.00000 0.10323 0.10175 0.40049 D8 -2.88266 -0.00001 0.00000 0.06595 0.06550 -2.81716 D9 2.18490 0.00020 0.00000 0.27858 0.27925 2.46415 D10 -0.95550 0.00019 0.00000 0.28032 0.28014 -0.67536 D11 -0.91662 0.00005 0.00000 0.31649 0.31657 -0.60005 D12 2.22616 0.00004 0.00000 0.31823 0.31746 2.54363 D13 -0.39851 0.00004 0.00000 -0.11602 -0.11480 -0.51332 D14 0.28660 -0.00029 0.00000 0.09629 0.09512 0.38172 D15 0.11138 0.00036 0.00000 0.02144 0.02116 0.13254 D16 -0.41270 -0.00011 0.00000 -0.12411 -0.12252 -0.53521 D17 -3.13999 0.00006 0.00000 0.00090 0.00047 -3.13952 D18 0.01251 -0.00007 0.00000 0.00063 0.00012 0.01263 D19 0.00043 0.00007 0.00000 -0.00082 -0.00042 0.00001 D20 -3.13026 -0.00006 0.00000 -0.00109 -0.00077 -3.13103 D21 -3.13648 -0.00004 0.00000 -0.00011 0.00034 -3.13614 D22 0.01207 -0.00006 0.00000 0.00211 0.00258 0.01465 D23 0.00627 -0.00005 0.00000 0.00158 0.00121 0.00748 D24 -3.12837 -0.00007 0.00000 0.00380 0.00345 -3.12492 D25 -0.00508 -0.00005 0.00000 -0.00069 -0.00087 -0.00596 D26 3.13500 0.00005 0.00000 0.00071 0.00058 3.13558 D27 3.12508 0.00008 0.00000 -0.00042 -0.00052 3.12457 D28 -0.01801 0.00018 0.00000 0.00098 0.00094 -0.01708 D29 0.00311 0.00002 0.00000 0.00144 0.00138 0.00449 D30 -3.13759 0.00000 0.00000 0.00096 0.00100 -3.13659 D31 -3.13695 -0.00008 0.00000 0.00002 -0.00010 -3.13705 D32 0.00554 -0.00010 0.00000 -0.00046 -0.00048 0.00506 D33 0.00314 -0.00001 0.00000 -0.00073 -0.00064 0.00250 D34 -3.14076 -0.00003 0.00000 -0.00097 -0.00083 -3.14159 D35 -3.13934 0.00001 0.00000 -0.00026 -0.00027 -3.13961 D36 -0.00006 -0.00001 0.00000 -0.00049 -0.00046 -0.00052 D37 -0.00807 0.00003 0.00000 -0.00080 -0.00068 -0.00875 D38 3.12623 0.00004 0.00000 -0.00314 -0.00304 3.12319 D39 3.13579 0.00004 0.00000 -0.00057 -0.00049 3.13531 D40 -0.01309 0.00005 0.00000 -0.00291 -0.00285 -0.01594 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.736233 0.001800 NO RMS Displacement 0.175048 0.001200 NO Predicted change in Energy=-1.154422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 12:52:21 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 0.074086 -0.008826 0.010744 2 47 0 0.069008 -0.264965 2.811479 3 47 0 2.242057 0.967756 1.528768 4 47 0 2.357504 0.292079 4.399034 5 47 0 -0.094820 -0.093539 5.635289 6 47 0 -2.376990 -0.742936 4.180521 7 47 0 -2.037438 -1.346420 1.311008 8 7 0 0.068816 0.134465 -2.318910 9 6 0 -0.421140 -0.870827 -3.091221 10 6 0 -0.430044 -0.802689 -4.495265 11 6 0 0.079222 0.348537 -5.122778 12 6 0 0.585715 1.391397 -4.323233 13 6 0 0.567923 1.245253 -2.926803 14 1 0 0.082071 0.433566 -6.206007 15 1 0 -0.818438 -1.733281 -2.565533 16 1 0 -0.826784 -1.633274 -5.070667 17 1 0 0.987988 2.296991 -4.766359 18 1 0 0.963187 2.015858 -2.272698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812427 0.000000 3 Ag 2.821030 2.808396 0.000000 4 Ag 4.955970 2.840395 2.950982 0.000000 5 Ag 5.627718 2.833748 4.842608 2.773251 0.000000 6 Ag 4.892211 2.843526 5.594091 4.851230 2.783229 7 Ag 2.817513 2.803226 4.870001 5.615701 4.903354 8 N 2.334062 5.145914 4.496885 7.098852 7.959148 9 C 3.257373 5.953921 5.640683 8.073236 8.767134 10 C 4.603095 7.343481 6.823751 9.384962 10.160876 11 C 5.145949 7.957947 7.021706 9.790744 10.768553 12 C 4.583202 7.342658 6.096627 8.968036 10.091596 13 C 3.231992 5.954625 4.767793 7.601252 8.691433 14 H 6.232477 9.044510 8.048456 10.847327 11.854342 15 H 3.226073 5.644092 5.781482 7.917948 8.394395 16 H 5.410280 8.050027 7.728887 10.174572 10.840851 17 H 5.382631 8.051817 6.555012 9.481544 10.727599 18 H 3.178672 5.643630 4.145501 7.030473 8.252587 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.951879 0.000000 8 N 6.999600 4.450352 0.000000 9 C 7.531264 4.713622 1.359093 0.000000 10 C 8.891762 6.049146 2.421496 1.405725 0.000000 11 C 9.683784 6.981887 2.812048 2.421660 1.406573 12 C 9.254557 6.791262 2.421647 2.765731 2.423917 13 C 7.946034 5.609254 1.361063 2.341596 2.765877 14 H 10.738300 8.010380 3.898610 3.414169 2.171918 15 H 6.994220 4.082058 2.082431 1.085366 2.177319 16 H 9.422331 6.501827 3.391042 2.159648 1.085524 17 H 10.030498 7.704676 3.392846 3.850558 3.419404 18 H 7.772500 5.757744 2.083669 3.304435 3.850339 11 12 13 14 15 11 C 0.000000 12 C 1.408320 0.000000 13 C 2.421825 1.404169 0.000000 14 H 1.086564 2.171620 3.412926 0.000000 15 H 3.417494 3.850294 3.305174 4.331188 0.000000 16 H 2.179711 3.420884 3.850621 2.527221 2.507143 17 H 2.179303 1.085488 2.160225 2.523019 4.934562 18 H 3.418232 2.176495 1.085320 4.330235 4.161248 16 17 18 16 H 0.000000 17 H 4.339699 0.000000 18 H 4.934450 2.509581 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 2.087685 -0.029634 0.022462 2 47 0 -0.721001 0.007629 -0.117685 3 47 0 0.627484 -2.438675 0.172610 4 47 0 -2.266477 -2.358830 -0.399147 5 47 0 -3.536930 0.032727 0.198618 6 47 0 -2.127773 2.424681 0.396601 7 47 0 0.717964 2.398173 -0.387410 8 7 0 4.421087 -0.025880 0.077868 9 6 0 5.148601 0.819884 -0.698366 10 6 0 6.554129 0.834238 -0.679740 11 6 0 7.231265 -0.052377 0.176909 12 6 0 6.478175 -0.928065 0.982756 13 6 0 5.076920 -0.888470 0.901465 14 1 0 8.317015 -0.062391 0.217765 15 1 0 4.585657 1.497498 -1.332364 16 1 0 7.092636 1.524129 -1.321941 17 1 0 6.960392 -1.628184 1.657727 18 1 0 4.457365 -1.556451 1.491272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1928380 0.0865942 0.0612140 Leave Link 202 at Wed Jul 16 12:52:32 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 1827.5221947139 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 12:52:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4350 LenP2D= 18252. 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 12:52:59 2008, MaxMem= 1009254400 cpu: 23.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 12:53:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7572 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10066.8083811785 Leave Link 401 at Wed Jul 16 12:53:30 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= -1268.73573123112 DIIS: error= 3.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.73573123112 IErMin= 1 ErrMin= 3.29D-02 ErrMax= 3.29D-02 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 IDIUse=3 WtCom= 6.71D-01 WtEn= 3.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.72D-02 MaxDP=7.56D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47763518129 Delta-E= 1.258096049822 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.73573123112 IErMin= 1 ErrMin= 3.29D-02 ErrMax= 1.50D-01 EMaxC= 1.00D+00 BMatC= 8.23D+00 BMatP= 1.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D+00 0.200D-01 Coeff: 0.980D+00 0.200D-01 Gap= -0.041 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=7.86D-02 DE= 1.26D+00 OVMax= 9.72D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86251301828 Delta-E= -1.384877836987 Rises=F Damp=F DIIS: error= 4.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86251301828 IErMin= 3 ErrMin= 4.79D-03 ErrMax= 4.79D-03 EMaxC= 1.00D+00 BMatC= 6.13D-03 BMatP= 1.74D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.136D-01 0.106D+01 Coeff: -0.759D-01 0.136D-01 0.106D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.96D-04 MaxDP=2.24D-02 DE=-1.38D+00 OVMax= 1.80D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.86348060019 Delta-E= -0.000967581910 Rises=F Damp=F DIIS: error= 3.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86348060019 IErMin= 4 ErrMin= 3.43D-03 ErrMax= 3.43D-03 EMaxC= 1.00D+00 BMatC= 7.54D-03 BMatP= 6.13D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.369D-02 0.627D+00 0.428D+00 Coeff: -0.580D-01 0.369D-02 0.627D+00 0.428D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=1.48D-02 DE=-9.68D-04 OVMax= 1.39D-02 Cycle 5 Pass 1 IDiag 1: E= -1268.86514313407 Delta-E= -0.001662533875 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86514313407 IErMin= 5 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D+00 BMatC= 9.05D-04 BMatP= 6.13D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01-0.943D-03 0.227D+00 0.278D+00 0.520D+00 Coeff: -0.230D-01-0.943D-03 0.227D+00 0.278D+00 0.520D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=3.26D-03 DE=-1.66D-03 OVMax= 5.56D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86538396541 Delta-E= -0.000240831346 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86538396541 IErMin= 6 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D+00 BMatC= 3.93D-05 BMatP= 9.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02-0.286D-03 0.527D-01 0.869D-01 0.239D+00 0.628D+00 Coeff: -0.603D-02-0.286D-03 0.527D-01 0.869D-01 0.239D+00 0.628D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=8.73D-04 DE=-2.41D-04 OVMax= 3.02D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.86539453381 Delta-E= -0.000010568403 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86539453381 IErMin= 7 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D+00 BMatC= 1.25D-05 BMatP= 3.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-04 0.463D-04-0.452D-02 0.923D-02 0.626D-01 0.406D+00 Coeff-Com: 0.527D+00 Coeff: -0.502D-04 0.463D-04-0.452D-02 0.923D-02 0.626D-01 0.406D+00 Coeff: 0.527D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.94D-04 DE=-1.06D-05 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: E= -1268.86539926557 Delta-E= -0.000004731759 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86539926557 IErMin= 8 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D+00 BMatC= 4.30D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03 0.646D-05-0.598D-02-0.248D-02 0.105D-01 0.132D+00 Coeff-Com: 0.224D+00 0.641D+00 Coeff: 0.411D-03 0.646D-05-0.598D-02-0.248D-02 0.105D-01 0.132D+00 Coeff: 0.224D+00 0.641D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=1.32D-04 DE=-4.73D-06 OVMax= 7.58D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86539945663 Delta-E= -0.000000191053 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86539945663 IErMin= 8 ErrMin= 1.45D-05 ErrMax= 1.90D-05 EMaxC= 1.00D+00 BMatC= 1.09D-07 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.101D-05-0.259D-02-0.287D-02-0.414D-02 0.832D-02 Coeff-Com: 0.434D-01 0.356D+00 0.601D+00 Coeff: 0.229D-03-0.101D-05-0.259D-02-0.287D-02-0.414D-02 0.832D-02 Coeff: 0.434D-01 0.356D+00 0.601D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=6.75D-05 DE=-1.91D-07 OVMax= 5.66D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86539953456 Delta-E= -0.000000077932 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86539953456 IErMin=10 ErrMin= 7.70D-06 ErrMax= 7.70D-06 EMaxC= 1.00D+00 BMatC= 1.36D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04 0.150D-05-0.405D-03-0.849D-03-0.266D-02-0.108D-01 Coeff-Com: -0.646D-02 0.539D-01 0.238D+00 0.729D+00 Coeff: 0.512D-04 0.150D-05-0.405D-03-0.849D-03-0.266D-02-0.108D-01 Coeff: -0.646D-02 0.539D-01 0.238D+00 0.729D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=7.06D-05 DE=-7.79D-08 OVMax= 4.56D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86539956311 Delta-E= -0.000000028549 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86539956311 IErMin=11 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D+00 BMatC= 6.01D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.105D-05 0.147D-02 0.143D-02 0.110D-02-0.125D-01 Coeff-Com: -0.340D-01-0.186D+00-0.230D+00 0.415D+00 0.104D+01 Coeff: -0.119D-03-0.105D-05 0.147D-02 0.143D-02 0.110D-02-0.125D-01 Coeff: -0.340D-01-0.186D+00-0.230D+00 0.415D+00 0.104D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=8.38D-05 DE=-2.85D-08 OVMax= 6.44D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86539958455 Delta-E= -0.000000021443 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86539958455 IErMin=12 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D+00 BMatC= 1.14D-09 BMatP= 6.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04-0.418D-06 0.649D-03 0.660D-03 0.803D-03-0.327D-02 Coeff-Com: -0.125D-01-0.788D-01-0.135D+00 0.525D-01 0.442D+00 0.733D+00 Coeff: -0.559D-04-0.418D-06 0.649D-03 0.660D-03 0.803D-03-0.327D-02 Coeff: -0.125D-01-0.788D-01-0.135D+00 0.525D-01 0.442D+00 0.733D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=3.31D-05 DE=-2.14D-08 OVMax= 1.88D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86539958693 Delta-E= -0.000000002377 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86539958693 IErMin=13 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D+00 BMatC= 7.52D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04 0.808D-06-0.172D-03-0.157D-03 0.125D-03 0.330D-02 Coeff-Com: 0.626D-02 0.222D-01-0.918D-03-0.141D+00-0.137D+00 0.563D+00 Coeff-Com: 0.684D+00 Coeff: 0.113D-04 0.808D-06-0.172D-03-0.157D-03 0.125D-03 0.330D-02 Coeff: 0.626D-02 0.222D-01-0.918D-03-0.141D+00-0.137D+00 0.563D+00 Coeff: 0.684D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=1.64D-05 DE=-2.38D-09 OVMax= 1.18D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86539958789 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86539958789 IErMin=14 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D+00 BMatC= 9.13D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.953D-07-0.218D-03-0.201D-03-0.101D-03 0.215D-02 Coeff-Com: 0.570D-02 0.271D-01 0.307D-01-0.758D-01-0.162D+00 0.113D+00 Coeff-Com: 0.305D+00 0.755D+00 Coeff: 0.170D-04-0.953D-07-0.218D-03-0.201D-03-0.101D-03 0.215D-02 Coeff: 0.570D-02 0.271D-01 0.307D-01-0.758D-01-0.162D+00 0.113D+00 Coeff: 0.305D+00 0.755D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.52D-06 DE=-9.65D-10 OVMax= 3.67D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86539958799 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86539958799 IErMin=15 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D+00 BMatC= 3.10D-11 BMatP= 9.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-05-0.283D-06-0.796D-04-0.717D-04-0.940D-04 0.419D-03 Coeff-Com: 0.161D-02 0.100D-01 0.167D-01-0.109D-01-0.566D-01-0.737D-01 Coeff-Com: 0.842D-02 0.414D+00 0.691D+00 Coeff: 0.678D-05-0.283D-06-0.796D-04-0.717D-04-0.940D-04 0.419D-03 Coeff: 0.161D-02 0.100D-01 0.167D-01-0.109D-01-0.566D-01-0.737D-01 Coeff: 0.842D-02 0.414D+00 0.691D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=2.02D-06 DE=-1.02D-10 OVMax= 1.20D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86539958803 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86539958803 IErMin=16 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D+00 BMatC= 1.32D-11 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-07 0.367D-07 0.535D-05 0.558D-05-0.443D-04-0.306D-03 Coeff-Com: -0.516D-03-0.963D-03 0.338D-02 0.172D-01 0.718D-02-0.958D-01 Coeff-Com: -0.821D-01 0.772D-01 0.468D+00 0.607D+00 Coeff: 0.190D-07 0.367D-07 0.535D-05 0.558D-05-0.443D-04-0.306D-03 Coeff: -0.516D-03-0.963D-03 0.338D-02 0.172D-01 0.718D-02-0.958D-01 Coeff: -0.821D-01 0.772D-01 0.468D+00 0.607D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=7.49D-07 DE=-3.64D-11 OVMax= 2.66D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.86539958804 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.19D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86539958804 IErMin=17 ErrMin= 9.19D-08 ErrMax= 9.19D-08 EMaxC= 1.00D+00 BMatC= 6.85D-13 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-06 0.621D-08 0.109D-04 0.985D-05 0.184D-04-0.570D-04 Coeff-Com: -0.202D-03-0.134D-02-0.260D-02 0.610D-03 0.816D-02 0.139D-01 Coeff-Com: 0.376D-02-0.702D-01-0.109D+00-0.333D-01 0.119D+01 Coeff: -0.932D-06 0.621D-08 0.109D-04 0.985D-05 0.184D-04-0.570D-04 Coeff: -0.202D-03-0.134D-02-0.260D-02 0.610D-03 0.816D-02 0.139D-01 Coeff: 0.376D-02-0.702D-01-0.109D+00-0.333D-01 0.119D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=5.84D-07 DE=-1.14D-11 OVMax= 4.19D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86539958804 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.86539958804 IErMin=18 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D+00 BMatC= 3.23D-13 BMatP= 6.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-06-0.139D-07 0.315D-05 0.264D-05 0.185D-04 0.507D-04 Coeff-Com: 0.439D-04-0.319D-03-0.174D-02-0.404D-02 0.154D-02 0.284D-01 Coeff-Com: 0.221D-01-0.471D-01-0.156D+00-0.167D+00 0.508D+00 0.816D+00 Coeff: -0.391D-06-0.139D-07 0.315D-05 0.264D-05 0.185D-04 0.507D-04 Coeff: 0.439D-04-0.319D-03-0.174D-02-0.404D-02 0.154D-02 0.284D-01 Coeff: 0.221D-01-0.471D-01-0.156D+00-0.167D+00 0.508D+00 0.816D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.76D-07 DE= 0.00D+00 OVMax= 2.75D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86539958804 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86539958804 IErMin=19 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 3.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-06-0.949D-10-0.378D-05-0.375D-05 0.324D-06 0.615D-04 Coeff-Com: 0.123D-03 0.501D-03 0.306D-03-0.278D-02-0.316D-02 0.962D-02 Coeff-Com: 0.115D-01 0.556D-02-0.362D-01-0.789D-01-0.286D+00 0.440D+00 Coeff-Com: 0.939D+00 Coeff: 0.253D-06-0.949D-10-0.378D-05-0.375D-05 0.324D-06 0.615D-04 Coeff: 0.123D-03 0.501D-03 0.306D-03-0.278D-02-0.316D-02 0.962D-02 Coeff: 0.115D-01 0.556D-02-0.362D-01-0.789D-01-0.286D+00 0.440D+00 Coeff: 0.939D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=3.51D-07 DE=-1.36D-12 OVMax= 2.39D-06 SCF Done: E(UB+HF-LYP) = -1268.86539959 A.U. after 19 cycles Convg = 0.9089D-08 -V/T = 3.0316 S**2 = 0.7572 KE= 6.245714125400D+02 PE=-6.424752295525D+03 EE= 2.703793288683D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Leave Link 502 at Wed Jul 16 12:58:19 2008, MaxMem= 1009254400 cpu: 1108.0 (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= 4350 LenP2D= 18252. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 12:58:41 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 12:58:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:00:05 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.31711984D+00-2.55777482D-02 1.21549109D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000823540 -0.000857932 -0.000263801 2 47 -0.000175345 0.001079710 -0.000232960 3 47 -0.000102661 -0.000023991 0.000264555 4 47 0.000767807 0.000408473 -0.000191108 5 47 -0.000748406 -0.000748180 -0.000168763 6 47 0.000401518 0.000031318 -0.000055271 7 47 -0.000989270 -0.000409890 0.000532819 8 7 0.000641893 0.001231802 0.000171544 9 6 -0.000884296 -0.000123610 -0.000378934 10 6 0.000011889 -0.000797574 0.000772462 11 6 0.000233148 0.000745704 -0.000235239 12 6 -0.000110783 -0.000152548 -0.000401359 13 6 0.000210423 -0.000460249 0.000041613 14 1 0.000002930 -0.000155162 -0.000007380 15 1 0.000172805 -0.000121485 0.000149532 16 1 -0.000120613 0.000212871 -0.000159659 17 1 0.000083521 -0.000022662 0.000061035 18 1 -0.000218100 0.000163406 0.000100914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231802 RMS 0.000468998 Leave Link 716 at Wed Jul 16 13:00:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931430 RMS 0.000247855 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 20 21 Trust test= 1.41D+00 RLast= 8.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00381 0.01010 0.01243 0.01781 Eigenvalues --- 0.01933 0.01998 0.02050 0.02197 0.02269 Eigenvalues --- 0.02337 0.02413 0.03233 0.03845 0.05559 Eigenvalues --- 0.06100 0.07170 0.07674 0.07940 0.08800 Eigenvalues --- 0.09335 0.09573 0.09871 0.10582 0.10983 Eigenvalues --- 0.12307 0.13036 0.15990 0.16005 0.16012 Eigenvalues --- 0.16267 0.16932 0.21417 0.22020 0.22143 Eigenvalues --- 0.23503 0.25981 0.31126 0.35015 0.35201 Eigenvalues --- 0.35350 0.36065 0.36378 0.42787 0.43482 Eigenvalues --- 0.47146 0.50690 0.525381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.66628907D-05. Quartic linear search produced a step of 0.10145. Iteration 1 RMS(Cart)= 0.07268061 RMS(Int)= 0.00218363 Iteration 2 RMS(Cart)= 0.00215473 RMS(Int)= 0.00022692 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00022692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31472 -0.00025 -0.00051 -0.00273 -0.00340 5.31132 R2 5.33097 0.00004 0.00012 0.00159 0.00181 5.33279 R3 5.32433 0.00074 0.00120 0.00808 0.00969 5.33402 R4 4.41074 -0.00008 -0.00011 0.00014 0.00004 4.41077 R5 5.30710 -0.00008 -0.00089 -0.00226 -0.00324 5.30386 R6 5.36757 0.00037 -0.00159 0.00170 -0.00026 5.36731 R7 5.35501 -0.00016 -0.00063 -0.00547 -0.00624 5.34877 R8 5.37349 0.00005 -0.00189 -0.00254 -0.00477 5.36872 R9 5.29733 0.00033 -0.00119 0.00308 0.00129 5.29862 R10 5.57655 -0.00021 0.00154 0.00101 0.00276 5.57930 R11 5.24068 0.00050 0.00057 0.00761 0.00838 5.24907 R12 5.25954 -0.00043 0.00046 0.00076 0.00157 5.26111 R13 5.57824 -0.00031 0.00187 -0.00018 0.00210 5.58034 R14 2.56831 0.00042 -0.00007 0.00053 0.00046 2.56878 R15 2.57204 -0.00021 -0.00002 -0.00056 -0.00058 2.57146 R16 2.65643 -0.00033 0.00004 -0.00042 -0.00039 2.65605 R17 2.05105 0.00010 0.00001 0.00013 0.00014 2.05119 R18 2.65804 0.00060 -0.00002 0.00024 0.00022 2.65826 R19 2.05134 -0.00004 -0.00001 -0.00019 -0.00020 2.05114 R20 2.66134 -0.00012 -0.00002 -0.00018 -0.00020 2.66113 R21 2.05331 0.00000 0.00001 0.00000 0.00001 2.05332 R22 2.65349 0.00029 0.00002 0.00046 0.00047 2.65397 R23 2.05128 -0.00001 0.00000 -0.00003 -0.00003 2.05124 R24 2.05096 0.00010 -0.00001 0.00010 0.00009 2.05105 A1 2.08512 0.00002 -0.00053 -0.00004 -0.00077 2.08436 A2 2.11481 0.00004 0.00131 0.00395 0.00543 2.12024 A3 2.08068 -0.00005 -0.00096 -0.00374 -0.00474 2.07594 A4 2.13801 -0.00008 0.00039 -0.00069 -0.00031 2.13770 A5 2.09015 0.00015 -0.00165 -0.00356 -0.00562 2.08453 A6 2.06385 0.00014 -0.00163 -0.00331 -0.00550 2.05835 A7 2.85524 0.00033 -0.00755 -0.01870 -0.02638 2.82886 A8 2.10168 0.00020 0.00057 0.00286 0.00363 2.10532 A9 2.04533 0.00001 0.00068 0.00314 0.00404 2.04937 A10 2.94257 -0.00028 -0.00399 -0.00619 -0.01036 2.93221 A11 2.10980 -0.00025 0.00060 -0.00080 -0.00003 2.10978 A12 2.06484 0.00002 -0.00082 -0.00175 -0.00283 2.06202 A13 2.01621 -0.00002 -0.00265 -0.00795 -0.01124 2.00496 A14 2.12295 0.00012 -0.00076 0.00030 -0.00066 2.12229 A15 2.05047 0.00004 -0.00071 -0.00167 -0.00267 2.04779 A16 2.02391 -0.00004 -0.00319 -0.00718 -0.01105 2.01286 A17 2.12068 -0.00093 0.00012 -0.00282 -0.00270 2.11797 A18 2.08870 0.00082 -0.00018 0.00258 0.00240 2.09111 A19 2.07380 0.00011 0.00006 0.00024 0.00030 2.07410 A20 2.13413 -0.00004 -0.00002 -0.00008 -0.00010 2.13403 A21 2.03141 -0.00010 -0.00006 -0.00013 -0.00019 2.03121 A22 2.11760 0.00014 0.00008 0.00022 0.00031 2.11791 A23 2.07485 -0.00003 -0.00003 0.00000 -0.00003 2.07481 A24 2.08824 0.00024 0.00004 0.00045 0.00048 2.08872 A25 2.12010 -0.00021 0.00000 -0.00045 -0.00045 2.11965 A26 2.07488 -0.00001 0.00005 -0.00002 0.00003 2.07491 A27 2.10570 -0.00013 -0.00001 -0.00038 -0.00039 2.10531 A28 2.10261 0.00014 -0.00003 0.00040 0.00036 2.10297 A29 2.07484 0.00001 -0.00002 0.00012 0.00010 2.07495 A30 2.11682 0.00007 0.00000 0.00023 0.00023 2.11706 A31 2.09151 -0.00007 0.00002 -0.00035 -0.00033 2.09118 A32 2.13383 -0.00004 -0.00003 -0.00024 -0.00028 2.13355 A33 2.03067 -0.00002 -0.00012 -0.00013 -0.00025 2.03043 A34 2.11864 0.00006 0.00015 0.00039 0.00054 2.11918 A35 3.19773 -0.00015 0.00320 0.00822 0.01246 3.21019 A36 3.29343 -0.00059 0.00487 0.00216 0.00641 3.29984 A37 3.15348 0.00009 0.00071 0.00254 0.00322 3.15670 A38 3.08387 0.00046 -0.00479 -0.00774 -0.01252 3.07135 D1 2.29123 -0.00006 0.02540 0.07975 0.10481 2.39603 D2 -0.84254 -0.00019 0.02621 0.08134 0.10776 -0.73478 D3 -0.98840 0.00048 0.02116 0.07328 0.09418 -0.89422 D4 2.16102 0.00035 0.02197 0.07487 0.09714 2.25815 D5 0.11409 0.00027 0.00134 0.01731 0.01856 0.13265 D6 -2.94992 0.00002 0.00514 0.01498 0.01990 -2.93002 D7 0.40049 -0.00033 0.01032 0.00785 0.01792 0.41841 D8 -2.81716 -0.00007 0.00665 0.01047 0.01706 -2.80009 D9 2.46415 0.00023 0.02833 0.09260 0.12108 2.58523 D10 -0.67536 0.00023 0.02842 0.09245 0.12084 -0.55451 D11 -0.60005 -0.00003 0.03212 0.09012 0.12224 -0.47781 D12 2.54363 -0.00003 0.03221 0.08997 0.12201 2.66563 D13 -0.51332 0.00017 -0.01165 -0.02700 -0.03837 -0.55168 D14 0.38172 -0.00048 0.00965 0.01144 0.02089 0.40261 D15 0.13254 0.00046 0.00215 0.01359 0.01565 0.14818 D16 -0.53521 0.00000 -0.01243 -0.02345 -0.03554 -0.57076 D17 -3.13952 0.00007 0.00005 -0.00059 -0.00063 -3.14015 D18 0.01263 -0.00005 0.00001 -0.00198 -0.00207 0.01056 D19 0.00001 0.00006 -0.00004 -0.00044 -0.00040 -0.00039 D20 -3.13103 -0.00005 -0.00008 -0.00183 -0.00184 -3.13287 D21 -3.13614 -0.00008 0.00003 -0.00200 -0.00188 -3.13802 D22 0.01465 -0.00014 0.00026 -0.00311 -0.00275 0.01190 D23 0.00748 -0.00007 0.00012 -0.00215 -0.00210 0.00538 D24 -3.12492 -0.00013 0.00035 -0.00325 -0.00297 -3.12789 D25 -0.00596 -0.00002 -0.00009 0.00192 0.00179 -0.00417 D26 3.13558 0.00004 0.00006 0.00252 0.00255 3.13813 D27 3.12457 0.00010 -0.00005 0.00337 0.00329 3.12786 D28 -0.01708 0.00016 0.00010 0.00397 0.00406 -0.01302 D29 0.00449 -0.00001 0.00014 -0.00084 -0.00071 0.00378 D30 -3.13659 -0.00002 0.00010 -0.00117 -0.00106 -3.13765 D31 -3.13705 -0.00007 -0.00001 -0.00145 -0.00149 -3.13854 D32 0.00506 -0.00008 -0.00005 -0.00178 -0.00183 0.00322 D33 0.00250 0.00000 -0.00007 -0.00158 -0.00162 0.00088 D34 -3.14159 0.00000 -0.00008 -0.00065 -0.00071 3.14088 D35 -3.13961 0.00001 -0.00003 -0.00124 -0.00127 -3.14088 D36 -0.00052 0.00001 -0.00005 -0.00032 -0.00036 -0.00088 D37 -0.00875 0.00004 -0.00007 0.00316 0.00312 -0.00563 D38 3.12319 0.00010 -0.00031 0.00432 0.00403 3.12722 D39 3.13531 0.00004 -0.00005 0.00225 0.00222 3.13753 D40 -0.01594 0.00011 -0.00029 0.00341 0.00313 -0.01281 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.272463 0.001800 NO RMS Displacement 0.072999 0.001200 NO Predicted change in Energy=-6.066394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:00:26 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 0.080168 -0.000677 0.012476 2 47 0 0.080402 -0.273667 2.809818 3 47 0 2.169915 1.111936 1.548273 4 47 0 2.332314 0.392897 4.407208 5 47 0 -0.113024 -0.101626 5.628402 6 47 0 -2.353161 -0.853577 4.156212 7 47 0 -1.949750 -1.481075 1.299003 8 7 0 0.070930 0.141001 -2.317283 9 6 0 -0.478823 -0.838256 -3.083200 10 6 0 -0.493507 -0.773628 -4.487157 11 6 0 0.075906 0.345246 -5.121722 12 6 0 0.645348 1.360264 -4.328920 13 6 0 0.626466 1.220666 -2.931583 14 1 0 0.076807 0.426161 -6.205274 15 1 0 -0.917996 -1.676727 -2.551905 16 1 0 -0.941095 -1.581317 -5.057622 17 1 0 1.095832 2.240149 -4.777377 18 1 0 1.065193 1.971371 -2.281979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.810631 0.000000 3 Ag 2.821989 2.806681 0.000000 4 Ag 4.953860 2.840259 2.952441 0.000000 5 Ag 5.620154 2.830446 4.830321 2.777687 0.000000 6 Ag 4.880479 2.841004 5.578782 4.854933 2.784060 7 Ag 2.822640 2.803910 4.874165 5.613268 4.901034 8 N 2.334081 5.143851 4.504550 7.099021 7.951516 9 C 3.255337 5.946356 5.680634 8.094717 8.750339 10 C 4.601441 7.336564 6.861164 9.405093 10.144993 11 C 5.145840 7.955652 7.032888 9.792556 10.761066 12 C 4.584682 7.345099 6.076789 8.949950 10.092597 13 C 3.233822 5.957760 4.739532 7.579774 8.693023 14 H 6.232385 9.042216 8.060327 10.849572 11.846961 15 H 3.222038 5.631470 5.841515 7.954692 8.369370 16 H 5.408078 8.040524 7.782663 10.207632 10.819718 17 H 5.384754 8.057041 6.514627 9.449754 10.734313 18 H 3.181787 5.651230 4.077973 6.988734 8.261939 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.952988 0.000000 8 N 6.983662 4.448797 0.000000 9 C 7.478132 4.666962 1.359338 0.000000 10 C 8.841523 6.008391 2.421464 1.405521 0.000000 11 C 9.665278 6.975990 2.811871 2.421564 1.406692 12 C 9.267665 6.817716 2.421414 2.765695 2.423948 13 C 7.963510 5.642175 1.360758 2.341753 2.766108 14 H 10.719275 8.003665 3.898439 3.413916 2.171791 15 H 6.909132 3.991527 2.082584 1.085441 2.177379 16 H 9.349774 6.436933 3.391170 2.159671 1.085416 17 H 10.063584 7.748901 3.392479 3.850500 3.419514 18 H 7.817658 5.816587 2.083281 3.304533 3.850633 11 12 13 14 15 11 C 0.000000 12 C 1.408212 0.000000 13 C 2.422021 1.404420 0.000000 14 H 1.086570 2.171749 3.413271 0.000000 15 H 3.417627 3.850343 3.305209 4.331152 0.000000 16 H 2.179460 3.420630 3.850766 2.526499 2.507639 17 H 2.179330 1.085471 2.160233 2.523461 4.934587 18 H 3.418642 2.177083 1.085369 4.330916 4.161072 16 17 18 16 H 0.000000 17 H 4.339494 0.000000 18 H 4.934671 2.510019 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 2.084565 -0.039034 0.026333 2 47 0 -0.721428 0.008542 -0.127891 3 47 0 0.611224 -2.439462 0.201919 4 47 0 -2.273049 -2.352090 -0.422773 5 47 0 -3.532192 0.043298 0.203499 6 47 0 -2.109020 2.426278 0.420238 7 47 0 0.723592 2.394365 -0.413687 8 7 0 4.418001 -0.034301 0.081000 9 6 0 5.139477 0.895651 -0.599046 10 6 0 6.544742 0.915522 -0.581042 11 6 0 7.228352 -0.057416 0.170524 12 6 0 6.481611 -1.020952 0.875532 13 6 0 5.079674 -0.978604 0.803595 14 1 0 8.314261 -0.066264 0.207358 15 1 0 4.571379 1.634709 -1.155138 16 1 0 7.078649 1.675770 -1.142374 17 1 0 6.968701 -1.789735 1.467108 18 1 0 4.464326 -1.708680 1.319697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925348 0.0868272 0.0612794 Leave Link 202 at Wed Jul 16 13:00:38 2008, MaxMem= 1009254400 cpu: 1.2 (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 1828.0296826270 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:00:49 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= 4349 LenP2D= 18258. 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 13:01:06 2008, MaxMem= 1009254400 cpu: 25.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:01:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 10066.2897973178 Leave Link 401 at Wed Jul 16 13:01:37 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= -1268.84362836574 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84362836574 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 2.96D-02 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.71D-02 MaxDP=7.43D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47427348933 Delta-E= 1.369354876404 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.84362836574 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.52D-01 EMaxC= 1.00D+00 BMatC= 8.23D+00 BMatP= 2.96D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D+00 0.346D-02 Coeff: 0.997D+00 0.346D-02 Gap= -0.040 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.11D-04 MaxDP=3.18D-02 DE= 1.37D+00 OVMax= 9.81D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86510746007 Delta-E= -1.390833970734 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86510746007 IErMin= 3 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D+00 BMatC= 5.19D-04 BMatP= 2.96D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.226D-02 0.110D+01 Coeff: -0.973D-01 0.226D-02 0.110D+01 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=5.36D-03 DE=-1.39D+00 OVMax= 7.62D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86540781698 Delta-E= -0.000300356914 Rises=F Damp=F DIIS: error= 6.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86540781698 IErMin= 4 ErrMin= 6.69D-04 ErrMax= 6.69D-04 EMaxC= 1.00D+00 BMatC= 2.39D-04 BMatP= 5.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.188D-03 0.523D+00 0.527D+00 Coeff: -0.506D-01 0.188D-03 0.523D+00 0.527D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=3.39D-03 DE=-3.00D-04 OVMax= 2.93D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86544817780 Delta-E= -0.000040360823 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86544817780 IErMin= 5 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D+00 BMatC= 8.62D-05 BMatP= 2.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01-0.370D-03 0.127D+00 0.377D+00 0.510D+00 Coeff: -0.137D-01-0.370D-03 0.127D+00 0.377D+00 0.510D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.23D-03 DE=-4.04D-05 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86546975925 Delta-E= -0.000021581452 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86546975925 IErMin= 6 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D+00 BMatC= 3.89D-06 BMatP= 8.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02-0.315D-04 0.160D-01 0.130D+00 0.247D+00 0.610D+00 Coeff: -0.241D-02-0.315D-04 0.160D-01 0.130D+00 0.247D+00 0.610D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.83D-04 DE=-2.16D-05 OVMax= 9.40D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86547083405 Delta-E= -0.000001074800 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86547083405 IErMin= 7 ErrMin= 5.73D-05 ErrMax= 5.73D-05 EMaxC= 1.00D+00 BMatC= 1.04D-06 BMatP= 3.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03 0.334D-04-0.780D-02 0.318D-01 0.857D-01 0.396D+00 Coeff-Com: 0.494D+00 Coeff: 0.348D-03 0.334D-04-0.780D-02 0.318D-01 0.857D-01 0.396D+00 Coeff: 0.494D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.49D-04 DE=-1.07D-06 OVMax= 4.59D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86547125133 Delta-E= -0.000000417274 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86547125133 IErMin= 8 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D+00 BMatC= 5.24D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03 0.461D-05-0.593D-02-0.143D-02 0.108D-01 0.119D+00 Coeff-Com: 0.226D+00 0.652D+00 Coeff: 0.468D-03 0.461D-05-0.593D-02-0.143D-02 0.108D-01 0.119D+00 Coeff: 0.226D+00 0.652D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=4.79D-05 DE=-4.17D-07 OVMax= 2.59D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86547127376 Delta-E= -0.000000022435 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86547127376 IErMin= 9 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D+00 BMatC= 8.48D-09 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.562D-06-0.258D-02-0.351D-02-0.142D-02 0.306D-01 Coeff-Com: 0.858D-01 0.354D+00 0.537D+00 Coeff: 0.226D-03-0.562D-06-0.258D-02-0.351D-02-0.142D-02 0.306D-01 Coeff: 0.858D-01 0.354D+00 0.537D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=1.74D-05 DE=-2.24D-08 OVMax= 1.44D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86547127977 Delta-E= -0.000000006002 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86547127977 IErMin=10 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 8.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04-0.405D-06 0.282D-03-0.682D-03-0.216D-02-0.122D-01 Coeff-Com: -0.133D-01-0.194D-01 0.161D+00 0.886D+00 Coeff: -0.138D-04-0.405D-06 0.282D-03-0.682D-03-0.216D-02-0.122D-01 Coeff: -0.133D-01-0.194D-01 0.161D+00 0.886D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=2.95D-05 DE=-6.00D-09 OVMax= 1.88D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86547128311 Delta-E= -0.000000003345 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86547128311 IErMin=11 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D+00 BMatC= 6.78D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.176D-06 0.149D-02 0.128D-02-0.853D-03-0.240D-01 Coeff-Com: -0.535D-01-0.182D+00-0.157D+00 0.617D+00 0.798D+00 Coeff: -0.123D-03-0.176D-06 0.149D-02 0.128D-02-0.853D-03-0.240D-01 Coeff: -0.535D-01-0.182D+00-0.157D+00 0.617D+00 0.798D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=2.19D-05 DE=-3.35D-09 OVMax= 1.74D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86547128492 Delta-E= -0.000000001807 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86547128492 IErMin=12 ErrMin= 5.32D-07 ErrMax= 5.32D-07 EMaxC= 1.00D+00 BMatC= 1.27D-10 BMatP= 6.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.564D-07 0.644D-03 0.728D-03 0.530D-04-0.854D-02 Coeff-Com: -0.224D-01-0.802D-01-0.116D+00 0.112D+00 0.392D+00 0.721D+00 Coeff: -0.554D-04 0.564D-07 0.644D-03 0.728D-03 0.530D-04-0.854D-02 Coeff: -0.224D-01-0.802D-01-0.116D+00 0.112D+00 0.392D+00 0.721D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.21D-05 DE=-1.81D-09 OVMax= 6.90D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86547128522 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86547128522 IErMin=13 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D+00 BMatC= 6.70D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.224D-06-0.196D-03-0.424D-04 0.433D-03 0.448D-02 Coeff-Com: 0.799D-02 0.203D-01-0.161D-01-0.185D+00-0.738D-01 0.529D+00 Coeff-Com: 0.713D+00 Coeff: 0.141D-04 0.224D-06-0.196D-03-0.424D-04 0.433D-03 0.448D-02 Coeff: 0.799D-02 0.203D-01-0.161D-01-0.185D+00-0.738D-01 0.529D+00 Coeff: 0.713D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=5.49D-06 DE=-3.03D-10 OVMax= 4.26D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86547128530 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86547128530 IErMin=14 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D+00 BMatC= 7.02D-12 BMatP= 6.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.378D-07-0.177D-03-0.109D-03 0.182D-03 0.309D-02 Coeff-Com: 0.683D-02 0.201D-01 0.107D-01-0.960D-01-0.919D-01 0.137D+00 Coeff-Com: 0.318D+00 0.692D+00 Coeff: 0.140D-04-0.378D-07-0.177D-03-0.109D-03 0.182D-03 0.309D-02 Coeff: 0.683D-02 0.201D-01 0.107D-01-0.960D-01-0.919D-01 0.137D+00 Coeff: 0.318D+00 0.692D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=1.51D-06 DE=-8.41D-11 OVMax= 8.62D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86547128530 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86547128530 IErMin=15 ErrMin= 7.79D-08 ErrMax= 7.79D-08 EMaxC= 1.00D+00 BMatC= 2.12D-12 BMatP= 7.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-05-0.980D-07-0.305D-04-0.400D-04-0.390D-04 0.237D-03 Coeff-Com: 0.980D-03 0.430D-02 0.908D-02 0.487D-02-0.221D-01-0.896D-01 Coeff-Com: -0.552D-01 0.360D+00 0.787D+00 Coeff: 0.285D-05-0.980D-07-0.305D-04-0.400D-04-0.390D-04 0.237D-03 Coeff: 0.980D-03 0.430D-02 0.908D-02 0.487D-02-0.221D-01-0.896D-01 Coeff: -0.552D-01 0.360D+00 0.787D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=5.30D-07 DE= 7.73D-12 OVMax= 3.96D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86547128533 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86547128533 IErMin=16 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D+00 BMatC= 9.12D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.927D-08 0.241D-04-0.152D-05-0.739D-04-0.600D-03 Coeff-Com: -0.109D-02-0.242D-02 0.355D-02 0.298D-01 0.882D-02-0.101D+00 Coeff-Com: -0.119D+00 0.705D-01 0.511D+00 0.600D+00 Coeff: -0.159D-05 0.927D-08 0.241D-04-0.152D-05-0.739D-04-0.600D-03 Coeff: -0.109D-02-0.242D-02 0.355D-02 0.298D-01 0.882D-02-0.101D+00 Coeff: -0.119D+00 0.705D-01 0.511D+00 0.600D+00 Gap= 0.043 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=2.10D-07 DE=-2.86D-11 OVMax= 8.69D-07 SCF Done: E(UB+HF-LYP) = -1268.86547129 A.U. after 16 cycles Convg = 0.5690D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245727099598D+02 PE=-6.425760043243D+03 EE= 2.704292179371D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 13:05:48 2008, MaxMem= 1009254400 cpu: 955.9 (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= 4349 LenP2D= 18258. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:06:10 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 13:06:20 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 13:07:34 2008, MaxMem= 1009254400 cpu: 248.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.30294364D+00-2.87916281D-02 1.25069154D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000813246 -0.000815168 -0.000192546 2 47 -0.000255905 0.001129434 -0.000295842 3 47 -0.000111304 -0.000107836 0.000217166 4 47 0.000559822 0.000430942 -0.000137673 5 47 -0.000600090 -0.000766199 -0.000153098 6 47 0.000441539 -0.000007319 -0.000027150 7 47 -0.000837966 -0.000331632 0.000490665 8 7 0.000387807 0.000867774 0.000109984 9 6 -0.000760827 -0.000092109 -0.000240126 10 6 -0.000076374 -0.000644404 0.000626444 11 6 0.000336062 0.000691602 -0.000151714 12 6 -0.000134964 -0.000046611 -0.000309691 13 6 0.000262250 -0.000381257 -0.000073675 14 1 0.000007819 -0.000111466 -0.000010035 15 1 0.000150955 -0.000053729 0.000186861 16 1 -0.000077914 0.000111174 -0.000167578 17 1 0.000048560 -0.000007956 0.000032730 18 1 -0.000152715 0.000134759 0.000095278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129434 RMS 0.000410465 Leave Link 716 at Wed Jul 16 13:07:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000692899 RMS 0.000221656 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 21 22 Trust test= 1.18D+00 RLast= 3.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00402 0.00715 0.01212 0.01317 Eigenvalues --- 0.01798 0.01972 0.02021 0.02124 0.02216 Eigenvalues --- 0.02337 0.02400 0.03227 0.03717 0.05118 Eigenvalues --- 0.05765 0.06532 0.07190 0.07930 0.08551 Eigenvalues --- 0.09305 0.09584 0.09714 0.10229 0.10946 Eigenvalues --- 0.12276 0.12929 0.15992 0.16011 0.16023 Eigenvalues --- 0.16194 0.16535 0.21410 0.22028 0.22175 Eigenvalues --- 0.23430 0.24732 0.31134 0.35015 0.35189 Eigenvalues --- 0.35350 0.35939 0.36374 0.42773 0.43508 Eigenvalues --- 0.47091 0.50069 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=-3.20448651D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08056061 RMS(Int)= 0.00296008 Iteration 2 RMS(Cart)= 0.00288333 RMS(Int)= 0.00026908 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00026907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31132 -0.00025 0.00000 -0.00777 -0.00820 5.30312 R2 5.33279 0.00002 0.00000 0.00688 0.00741 5.34020 R3 5.33402 0.00063 0.00000 0.02118 0.02137 5.35538 R4 4.41077 -0.00007 0.00000 0.00337 0.00337 4.41414 R5 5.30386 -0.00011 0.00000 -0.00258 -0.00307 5.30079 R6 5.36731 0.00030 0.00000 0.02691 0.02648 5.39379 R7 5.34877 -0.00010 0.00000 -0.01810 -0.01848 5.33029 R8 5.36872 0.00002 0.00000 0.00850 0.00845 5.37717 R9 5.29862 0.00025 0.00000 0.02924 0.02908 5.32770 R10 5.57930 -0.00018 0.00000 -0.01096 -0.01051 5.56880 R11 5.24907 0.00037 0.00000 0.02864 0.02915 5.27821 R12 5.26111 -0.00043 0.00000 -0.00123 -0.00109 5.26002 R13 5.58034 -0.00028 0.00000 -0.02229 -0.02217 5.55817 R14 2.56878 0.00025 0.00000 0.00257 0.00257 2.57135 R15 2.57146 -0.00007 0.00000 -0.00215 -0.00215 2.56931 R16 2.65605 -0.00019 0.00000 -0.00138 -0.00137 2.65467 R17 2.05119 0.00007 0.00000 0.00028 0.00028 2.05147 R18 2.65826 0.00063 0.00000 0.00159 0.00159 2.65985 R19 2.05114 0.00004 0.00000 0.00003 0.00003 2.05117 R20 2.66113 -0.00015 0.00000 -0.00107 -0.00107 2.66007 R21 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R22 2.65397 0.00016 0.00000 0.00161 0.00161 2.65558 R23 2.05124 0.00000 0.00000 -0.00006 -0.00006 2.05119 R24 2.05105 0.00009 0.00000 0.00045 0.00045 2.05150 A1 2.08436 0.00001 0.00000 0.00588 0.00510 2.08945 A2 2.12024 0.00001 0.00000 0.00394 0.00385 2.12410 A3 2.07594 0.00000 0.00000 -0.00663 -0.00673 2.06921 A4 2.13770 -0.00006 0.00000 -0.00694 -0.00677 2.13093 A5 2.08453 0.00018 0.00000 0.00197 0.00183 2.08636 A6 2.05835 0.00016 0.00000 0.00512 0.00534 2.06369 A7 2.82886 0.00039 0.00000 -0.01037 -0.01040 2.81845 A8 2.10532 0.00018 0.00000 0.00643 0.00608 2.11140 A9 2.04937 -0.00002 0.00000 0.00687 0.00673 2.05610 A10 2.93221 -0.00028 0.00000 0.01080 0.01093 2.94314 A11 2.10978 -0.00024 0.00000 -0.01137 -0.01129 2.09849 A12 2.06202 0.00001 0.00000 0.00094 0.00050 2.06251 A13 2.00496 0.00003 0.00000 -0.00624 -0.00656 1.99840 A14 2.12229 0.00010 0.00000 0.00995 0.00943 2.13172 A15 2.04779 0.00004 0.00000 0.00002 -0.00020 2.04759 A16 2.01286 0.00000 0.00000 0.00248 0.00211 2.01497 A17 2.11797 -0.00069 0.00000 -0.01234 -0.01233 2.10564 A18 2.09111 0.00055 0.00000 0.01144 0.01144 2.10255 A19 2.07410 0.00014 0.00000 0.00089 0.00088 2.07499 A20 2.13403 -0.00010 0.00000 -0.00100 -0.00102 2.13301 A21 2.03121 -0.00013 0.00000 -0.00057 -0.00057 2.03064 A22 2.11791 0.00023 0.00000 0.00162 0.00162 2.11953 A23 2.07481 -0.00004 0.00000 0.00036 0.00036 2.07517 A24 2.08872 0.00020 0.00000 0.00158 0.00158 2.09030 A25 2.11965 -0.00017 0.00000 -0.00194 -0.00194 2.11771 A26 2.07491 0.00004 0.00000 0.00009 0.00008 2.07499 A27 2.10531 -0.00012 0.00000 -0.00160 -0.00160 2.10371 A28 2.10297 0.00007 0.00000 0.00152 0.00152 2.10449 A29 2.07495 -0.00005 0.00000 -0.00006 -0.00007 2.07488 A30 2.11706 0.00007 0.00000 0.00121 0.00122 2.11828 A31 2.09118 -0.00001 0.00000 -0.00115 -0.00115 2.09003 A32 2.13355 0.00001 0.00000 -0.00021 -0.00022 2.13333 A33 2.03043 -0.00005 0.00000 0.00011 0.00011 2.03053 A34 2.11918 0.00004 0.00000 0.00015 0.00015 2.11932 A35 3.21019 -0.00020 0.00000 -0.00182 -0.00371 3.20648 A36 3.29984 -0.00061 0.00000 -0.03770 -0.03720 3.26264 A37 3.15670 0.00006 0.00000 0.00432 0.00429 3.16100 A38 3.07135 0.00051 0.00000 0.01430 0.01425 3.08560 D1 2.39603 -0.00008 0.00000 0.11383 0.11404 2.51008 D2 -0.73478 -0.00019 0.00000 0.11321 0.11332 -0.62145 D3 -0.89422 0.00050 0.00000 0.12459 0.12450 -0.76972 D4 2.25815 0.00038 0.00000 0.12397 0.12378 2.38194 D5 0.13265 0.00024 0.00000 0.06432 0.06426 0.19691 D6 -2.93002 -0.00002 0.00000 0.01714 0.01690 -2.91311 D7 0.41841 -0.00036 0.00000 -0.06042 -0.06048 0.35793 D8 -2.80009 -0.00010 0.00000 -0.01398 -0.01415 -2.81424 D9 2.58523 0.00019 0.00000 0.14136 0.14128 2.72651 D10 -0.55451 0.00022 0.00000 0.14319 0.14315 -0.41137 D11 -0.47781 -0.00007 0.00000 0.09385 0.09394 -0.38387 D12 2.66563 -0.00004 0.00000 0.09568 0.09581 2.76144 D13 -0.55168 0.00023 0.00000 -0.00695 -0.00684 -0.55852 D14 0.40261 -0.00051 0.00000 -0.04668 -0.04670 0.35591 D15 0.14818 0.00043 0.00000 0.04795 0.04794 0.19612 D16 -0.57076 0.00006 0.00000 0.00785 0.00808 -0.56268 D17 -3.14015 0.00008 0.00000 0.00021 0.00022 -3.13994 D18 0.01056 -0.00003 0.00000 -0.00625 -0.00623 0.00432 D19 -0.00039 0.00006 0.00000 -0.00159 -0.00161 -0.00200 D20 -3.13287 -0.00005 0.00000 -0.00806 -0.00806 -3.14093 D21 -3.13802 -0.00006 0.00000 -0.00946 -0.00950 3.13567 D22 0.01190 -0.00012 0.00000 -0.01580 -0.01582 -0.00392 D23 0.00538 -0.00004 0.00000 -0.00766 -0.00765 -0.00227 D24 -3.12789 -0.00010 0.00000 -0.01399 -0.01397 3.14132 D25 -0.00417 -0.00003 0.00000 0.00792 0.00793 0.00377 D26 3.13813 0.00000 0.00000 0.00735 0.00736 -3.13770 D27 3.12786 0.00008 0.00000 0.01469 0.01470 -3.14063 D28 -0.01302 0.00011 0.00000 0.01412 0.01412 0.00110 D29 0.00378 -0.00001 0.00000 -0.00506 -0.00506 -0.00129 D30 -3.13765 -0.00001 0.00000 -0.00615 -0.00616 3.13938 D31 -3.13854 -0.00005 0.00000 -0.00447 -0.00447 3.14017 D32 0.00322 -0.00005 0.00000 -0.00557 -0.00557 -0.00235 D33 0.00088 0.00003 0.00000 -0.00357 -0.00358 -0.00270 D34 3.14088 0.00001 0.00000 -0.00193 -0.00194 3.13894 D35 -3.14088 0.00003 0.00000 -0.00248 -0.00248 3.13982 D36 -0.00088 0.00001 0.00000 -0.00084 -0.00084 -0.00172 D37 -0.00563 -0.00001 0.00000 0.01025 0.01025 0.00462 D38 3.12722 0.00006 0.00000 0.01690 0.01689 -3.13907 D39 3.13753 0.00002 0.00000 0.00864 0.00864 -3.13702 D40 -0.01281 0.00008 0.00000 0.01528 0.01528 0.00247 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.318418 0.001800 NO RMS Displacement 0.081416 0.001200 NO Predicted change in Energy=-1.802822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:07:55 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.091846 0.006201 0.014889 2 47 0 0.083441 -0.262642 2.808261 3 47 0 2.074476 1.280436 1.574146 4 47 0 2.305073 0.531160 4.414836 5 47 0 -0.107877 -0.192016 5.621547 6 47 0 -2.320709 -1.000870 4.139354 7 47 0 -1.900546 -1.560522 1.282566 8 7 0 0.079773 0.155219 -2.316185 9 6 0 -0.534559 -0.797425 -3.068889 10 6 0 -0.560193 -0.741601 -4.472339 11 6 0 0.074742 0.333531 -5.122027 12 6 0 0.712737 1.317520 -4.343439 13 6 0 0.691301 1.194847 -2.943694 14 1 0 0.072972 0.401975 -6.206445 15 1 0 -1.010034 -1.608187 -2.525665 16 1 0 -1.065112 -1.521534 -5.033522 17 1 0 1.216631 2.162267 -4.802432 18 1 0 1.167960 1.930784 -2.303593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.806292 0.000000 3 Ag 2.825912 2.805057 0.000000 4 Ag 4.953129 2.854269 2.946881 0.000000 5 Ag 5.613715 2.820668 4.828274 2.793110 0.000000 6 Ag 4.883218 2.845475 5.576943 4.880662 2.783481 7 Ag 2.833946 2.819299 4.894575 5.645661 4.890116 8 N 2.335864 5.141456 4.514380 7.099291 7.947539 9 C 3.247752 5.933702 5.716848 8.113864 8.721942 10 C 4.595605 7.324671 6.898558 9.423988 10.118951 11 C 5.147363 7.952670 7.052255 9.796182 10.757970 12 C 4.593483 7.351173 6.072357 8.936514 10.112025 13 C 3.244294 5.964793 4.725609 7.562586 8.713520 14 H 6.233939 9.039179 8.081789 10.854058 11.844278 15 H 3.205433 5.608649 5.887851 7.983564 8.318443 16 H 5.399906 8.024809 7.833858 10.239296 10.780279 17 H 5.396327 8.067649 6.494173 9.423548 10.768302 18 H 3.199594 5.667306 4.035045 6.956239 8.303125 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.941256 0.000000 8 N 6.983755 4.451566 0.000000 9 C 7.429030 4.624219 1.360698 0.000000 10 C 8.793628 5.965409 2.421331 1.404793 0.000000 11 C 9.658777 6.964769 2.811506 2.421917 1.407531 12 C 9.302392 6.838443 2.421021 2.766445 2.424241 13 C 8.003933 5.671949 1.359618 2.342553 2.766374 14 H 10.711360 7.989458 3.898084 3.413489 2.171586 15 H 6.819764 3.911253 2.083545 1.085589 2.177813 16 H 9.273040 6.371219 3.392077 2.160001 1.085433 17 H 10.122932 7.784803 3.391476 3.851183 3.420309 18 H 7.891576 5.870731 2.082532 3.305658 3.851184 11 12 13 14 15 11 C 0.000000 12 C 1.407647 0.000000 13 C 2.422218 1.405273 0.000000 14 H 1.086577 2.172168 3.414164 0.000000 15 H 3.418786 3.851234 3.305493 4.331489 0.000000 16 H 2.179074 3.420115 3.851116 2.524058 2.509958 17 H 2.179524 1.085441 2.160273 2.525437 4.935385 18 H 3.419051 2.178140 1.085605 4.332264 4.161405 16 17 18 16 H 0.000000 17 H 4.339371 0.000000 18 H 4.935345 2.510010 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 2.082008 -0.052354 0.010853 2 47 0 -0.720781 0.005213 -0.116939 3 47 0 0.596057 -2.443945 0.251715 4 47 0 -2.274587 -2.371025 -0.410247 5 47 0 -3.529007 0.062825 0.141355 6 47 0 -2.100084 2.435004 0.421915 7 47 0 0.730547 2.408256 -0.376708 8 7 0 4.417346 -0.047965 0.060246 9 6 0 5.121336 0.964252 -0.515352 10 6 0 6.525671 0.999094 -0.506743 11 6 0 7.228332 -0.050551 0.114269 12 6 0 6.500085 -1.099142 0.707215 13 6 0 5.096065 -1.060820 0.661933 14 1 0 8.314718 -0.051482 0.134652 15 1 0 4.538243 1.751391 -0.983240 16 1 0 7.047018 1.828012 -0.974992 17 1 0 7.000789 -1.929700 1.194709 18 1 0 4.493673 -1.846221 1.107811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1911498 0.0871649 0.0610939 Leave Link 202 at Wed Jul 16 13:08:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.8775712591 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:08:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4349 LenP2D= 18268. 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 13:08:34 2008, MaxMem= 1009254400 cpu: 24.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:08:45 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= 0.7573 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= 10068.0114995040 Leave Link 401 at Wed Jul 16 13:09:05 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= -1268.84054296962 DIIS: error= 1.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84054296962 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 1.45D-02 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.72D-02 MaxDP=7.47D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47288121865 Delta-E= 1.367661750973 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.84054296962 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 1.51D-01 EMaxC= 1.00D+00 BMatC= 8.21D+00 BMatP= 3.42D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.397D-02 Coeff: 0.996D+00 0.397D-02 Gap= -0.041 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=3.18D-02 DE= 1.37D+00 OVMax= 9.87D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86527686402 Delta-E= -1.392395645375 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86527686402 IErMin= 3 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D+00 BMatC= 6.08D-04 BMatP= 3.42D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-01 0.248D-02 0.109D+01 Coeff: -0.957D-01 0.248D-02 0.109D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=5.51D-03 DE=-1.39D+00 OVMax= 8.11D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86560740637 Delta-E= -0.000330542352 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86560740637 IErMin= 4 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D+00 BMatC= 3.33D-04 BMatP= 6.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.315D-03 0.550D+00 0.503D+00 Coeff: -0.526D-01 0.315D-03 0.550D+00 0.503D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=4.04D-03 DE=-3.31D-04 OVMax= 3.44D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86566964601 Delta-E= -0.000062239637 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86566964601 IErMin= 5 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D+00 BMatC= 9.70D-05 BMatP= 3.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01-0.382D-03 0.135D+00 0.353D+00 0.527D+00 Coeff: -0.144D-01-0.382D-03 0.135D+00 0.353D+00 0.527D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=1.38D-03 DE=-6.22D-05 OVMax= 1.59D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86569386335 Delta-E= -0.000024217340 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86569386335 IErMin= 6 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D+00 BMatC= 5.27D-06 BMatP= 9.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02-0.618D-04 0.195D-01 0.129D+00 0.267D+00 0.587D+00 Coeff: -0.276D-02-0.618D-04 0.195D-01 0.129D+00 0.267D+00 0.587D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=3.21D-04 DE=-2.42D-05 OVMax= 9.18D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86569531737 Delta-E= -0.000001454014 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86569531737 IErMin= 7 ErrMin= 6.14D-05 ErrMax= 6.14D-05 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03 0.313D-04-0.779D-02 0.298D-01 0.884D-01 0.374D+00 Coeff-Com: 0.515D+00 Coeff: 0.335D-03 0.313D-04-0.779D-02 0.298D-01 0.884D-01 0.374D+00 Coeff: 0.515D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=1.41D-04 DE=-1.45D-06 OVMax= 4.17D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86569576935 Delta-E= -0.000000451983 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86569576935 IErMin= 8 ErrMin= 5.94D-06 ErrMax= 5.94D-06 EMaxC= 1.00D+00 BMatC= 6.32D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03 0.704D-05-0.607D-02-0.349D-03 0.135D-01 0.118D+00 Coeff-Com: 0.242D+00 0.633D+00 Coeff: 0.464D-03 0.704D-05-0.607D-02-0.349D-03 0.135D-01 0.118D+00 Coeff: 0.242D+00 0.633D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.82D-05 DE=-4.52D-07 OVMax= 1.30D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86569578917 Delta-E= -0.000000019823 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86569578917 IErMin= 9 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03 0.878D-08-0.280D-02-0.279D-02-0.602D-04 0.343D-01 Coeff-Com: 0.962D-01 0.363D+00 0.512D+00 Coeff: 0.236D-03 0.878D-08-0.280D-02-0.279D-02-0.602D-04 0.343D-01 Coeff: 0.962D-01 0.363D+00 0.512D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=1.90D-05 DE=-1.98D-08 OVMax= 7.04D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86569579325 Delta-E= -0.000000004079 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86569579325 IErMin=10 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D+00 BMatC= 6.21D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-04-0.400D-06-0.558D-03-0.966D-03-0.115D-02 0.267D-02 Coeff-Com: 0.167D-01 0.783D-01 0.200D+00 0.705D+00 Coeff: 0.524D-04-0.400D-06-0.558D-03-0.966D-03-0.115D-02 0.267D-02 Coeff: 0.167D-01 0.783D-01 0.200D+00 0.705D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.50D-05 DE=-4.08D-09 OVMax= 6.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86569579408 Delta-E= -0.000000000825 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86569579408 IErMin=11 ErrMin= 8.02D-07 ErrMax= 8.02D-07 EMaxC= 1.00D+00 BMatC= 2.86D-10 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-04-0.193D-06 0.744D-03 0.526D-03-0.639D-03-0.116D-01 Coeff-Com: -0.273D-01-0.902D-01-0.759D-01 0.426D+00 0.778D+00 Coeff: -0.592D-04-0.193D-06 0.744D-03 0.526D-03-0.639D-03-0.116D-01 Coeff: -0.273D-01-0.902D-01-0.759D-01 0.426D+00 0.778D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=1.03D-05 DE=-8.25D-10 OVMax= 7.07D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86569579460 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86569579460 IErMin=12 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D+00 BMatC= 8.63D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-04 0.488D-07 0.561D-03 0.522D-03-0.927D-04-0.722D-02 Coeff-Com: -0.197D-01-0.701D-01-0.947D-01 0.787D-01 0.444D+00 0.668D+00 Coeff: -0.466D-04 0.488D-07 0.561D-03 0.522D-03-0.927D-04-0.722D-02 Coeff: -0.197D-01-0.701D-01-0.947D-01 0.787D-01 0.444D+00 0.668D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=7.67D-06 DE=-5.22D-10 OVMax= 3.99D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86569579475 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86569579475 IErMin=13 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D+00 BMatC= 3.08D-11 BMatP= 8.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05 0.173D-06-0.513D-04 0.437D-04 0.296D-03 0.173D-02 Coeff-Com: 0.267D-02 0.392D-02-0.206D-01-0.173D+00-0.136D+00 0.429D+00 Coeff-Com: 0.892D+00 Coeff: 0.259D-05 0.173D-06-0.513D-04 0.437D-04 0.296D-03 0.173D-02 Coeff: 0.267D-02 0.392D-02-0.206D-01-0.173D+00-0.136D+00 0.429D+00 Coeff: 0.892D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=4.55D-06 DE=-1.56D-10 OVMax= 3.60D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86569579482 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86569579482 IErMin=14 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D+00 BMatC= 6.71D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-05 0.583D-08-0.122D-03-0.621D-04 0.166D-03 0.206D-02 Coeff-Com: 0.486D-02 0.138D-01 0.724D-02-0.976D-01-0.159D+00 0.104D+00 Coeff-Com: 0.470D+00 0.655D+00 Coeff: 0.929D-05 0.583D-08-0.122D-03-0.621D-04 0.166D-03 0.206D-02 Coeff: 0.486D-02 0.138D-01 0.724D-02-0.976D-01-0.159D+00 0.104D+00 Coeff: 0.470D+00 0.655D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=1.74D-06 DE=-6.64D-11 OVMax= 1.02D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86569579484 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86569579484 IErMin=15 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D+00 BMatC= 1.52D-12 BMatP= 6.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-05-0.952D-07-0.331D-04-0.336D-04-0.194D-04 0.310D-03 Coeff-Com: 0.110D-02 0.464D-02 0.828D-02 0.101D-01-0.233D-01-0.719D-01 Coeff-Com: -0.884D-01 0.275D+00 0.885D+00 Coeff: 0.290D-05-0.952D-07-0.331D-04-0.336D-04-0.194D-04 0.310D-03 Coeff: 0.110D-02 0.464D-02 0.828D-02 0.101D-01-0.233D-01-0.719D-01 Coeff: -0.884D-01 0.275D+00 0.885D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=6.22D-07 DE=-1.86D-11 OVMax= 4.72D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86569579483 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.86569579484 IErMin=16 ErrMin= 5.29D-08 ErrMax= 5.29D-08 EMaxC= 1.00D+00 BMatC= 7.82D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.857D-09 0.201D-04-0.443D-05-0.765D-04-0.499D-03 Coeff-Com: -0.971D-03-0.188D-02 0.353D-02 0.464D-01 0.409D-01-0.970D-01 Coeff-Com: -0.237D+00-0.248D-01 0.597D+00 0.675D+00 Coeff: -0.122D-05 0.857D-09 0.201D-04-0.443D-05-0.765D-04-0.499D-03 Coeff: -0.971D-03-0.188D-02 0.353D-02 0.464D-01 0.409D-01-0.970D-01 Coeff: -0.237D+00-0.248D-01 0.597D+00 0.675D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.67D-09 MaxDP=3.02D-07 DE= 1.14D-11 OVMax= 2.15D-06 SCF Done: E(UB+HF-LYP) = -1268.86569579 A.U. after 16 cycles Convg = 0.9675D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245698226947D+02 PE=-6.423450481367D+03 EE= 2.703137391618D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 13:13:16 2008, MaxMem= 1009254400 cpu: 955.1 (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= 4349 LenP2D= 18268. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:13:38 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 13:13:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:15:02 2008, MaxMem= 1009254400 cpu: 250.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.28695852D+00-2.98992567D-02 9.89943437D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000445824 -0.000365456 -0.000102414 2 47 -0.000524515 0.000774794 -0.000465973 3 47 -0.000193255 -0.000311991 -0.000027723 4 47 -0.000691312 -0.000048502 0.000016512 5 47 0.000116929 -0.000356667 -0.000068125 6 47 0.000693557 0.000024097 0.000070118 7 47 0.000182643 0.000163389 0.000383840 8 7 -0.000455533 -0.000452004 0.000206849 9 6 0.000085418 0.000365236 0.000196410 10 6 0.000005395 -0.000278349 0.000016393 11 6 0.000191115 0.000102302 0.000027904 12 6 -0.000115957 0.000196898 0.000158694 13 6 0.000202098 0.000115702 -0.000435491 14 1 0.000010867 0.000053722 0.000004300 15 1 -0.000146184 0.000205163 0.000121031 16 1 0.000057676 -0.000057727 -0.000035312 17 1 -0.000100090 0.000058383 -0.000070285 18 1 0.000235324 -0.000188990 0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774794 RMS 0.000277889 Leave Link 716 at Wed Jul 16 13:15:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000489034 RMS 0.000177779 Search for a local minimum. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.25D+00 RLast= 3.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00426 0.00494 0.01227 0.01376 Eigenvalues --- 0.01836 0.01970 0.02020 0.02170 0.02218 Eigenvalues --- 0.02335 0.02418 0.03228 0.03623 0.04994 Eigenvalues --- 0.05876 0.06934 0.07240 0.07932 0.08586 Eigenvalues --- 0.09284 0.09597 0.09693 0.10211 0.10956 Eigenvalues --- 0.12314 0.12882 0.15999 0.16012 0.16027 Eigenvalues --- 0.16144 0.16526 0.21469 0.22052 0.22372 Eigenvalues --- 0.23459 0.24785 0.31136 0.35015 0.35192 Eigenvalues --- 0.35350 0.35949 0.36374 0.42775 0.43522 Eigenvalues --- 0.47040 0.50420 0.524101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.31649224D-04. Quartic linear search produced a step of 0.45114. Iteration 1 RMS(Cart)= 0.11466302 RMS(Int)= 0.00517840 Iteration 2 RMS(Cart)= 0.00529382 RMS(Int)= 0.00031488 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00031484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30312 -0.00010 -0.00370 -0.00189 -0.00587 5.29725 R2 5.34020 -0.00019 0.00334 0.00201 0.00583 5.34603 R3 5.35538 0.00009 0.00964 0.00328 0.01294 5.36832 R4 4.41414 -0.00019 0.00152 -0.00428 -0.00276 4.41139 R5 5.30079 -0.00021 -0.00138 -0.00937 -0.01120 5.28959 R6 5.39379 -0.00027 0.01194 0.00182 0.01332 5.40710 R7 5.33029 0.00026 -0.00834 0.00459 -0.00406 5.32623 R8 5.37717 -0.00028 0.00381 -0.00948 -0.00569 5.37148 R9 5.32770 -0.00040 0.01312 -0.00202 0.01112 5.33882 R10 5.56880 -0.00003 -0.00474 -0.00393 -0.00823 5.56056 R11 5.27821 -0.00042 0.01315 -0.00370 0.00996 5.28817 R12 5.26002 -0.00042 -0.00049 -0.00619 -0.00666 5.25335 R13 5.55817 -0.00006 -0.01000 0.00296 -0.00702 5.55115 R14 2.57135 -0.00049 0.00116 -0.00092 0.00024 2.57159 R15 2.56931 0.00035 -0.00097 0.00069 -0.00028 2.56903 R16 2.65467 0.00009 -0.00062 0.00020 -0.00041 2.65426 R17 2.05147 -0.00003 0.00013 -0.00003 0.00010 2.05156 R18 2.65985 0.00025 0.00072 0.00049 0.00121 2.66105 R19 2.05117 0.00003 0.00001 -0.00017 -0.00016 2.05102 R20 2.66007 -0.00006 -0.00048 -0.00019 -0.00067 2.65940 R21 2.05333 0.00000 0.00001 0.00000 0.00001 2.05334 R22 2.65558 -0.00018 0.00073 -0.00017 0.00056 2.65614 R23 2.05119 0.00003 -0.00003 0.00009 0.00007 2.05125 R24 2.05150 -0.00002 0.00020 -0.00002 0.00018 2.05168 A1 2.08945 -0.00010 0.00230 -0.00269 -0.00081 2.08864 A2 2.12410 0.00000 0.00174 0.00586 0.00760 2.13170 A3 2.06921 0.00010 -0.00303 -0.00347 -0.00656 2.06265 A4 2.13093 0.00001 -0.00305 0.00199 -0.00081 2.13012 A5 2.08636 0.00025 0.00083 -0.00026 0.00044 2.08680 A6 2.06369 0.00010 0.00241 0.00142 0.00397 2.06767 A7 2.81845 0.00042 -0.00469 -0.00176 -0.00659 2.81186 A8 2.11140 0.00007 0.00274 0.00277 0.00540 2.11680 A9 2.05610 -0.00018 0.00304 -0.00217 0.00066 2.05676 A10 2.94314 -0.00029 0.00493 -0.00627 -0.00117 2.94197 A11 2.09849 -0.00007 -0.00509 -0.00216 -0.00746 2.09103 A12 2.06251 -0.00004 0.00022 0.00242 0.00236 2.06487 A13 1.99840 0.00024 -0.00296 0.00212 -0.00122 1.99718 A14 2.13172 -0.00009 0.00425 -0.00154 0.00215 2.13387 A15 2.04759 0.00003 -0.00009 -0.00030 -0.00074 2.04685 A16 2.01497 0.00011 0.00095 -0.00543 -0.00469 2.01028 A17 2.10564 -0.00004 -0.00556 -0.00308 -0.00864 2.09701 A18 2.10255 0.00004 0.00516 0.00292 0.00808 2.11063 A19 2.07499 0.00001 0.00040 0.00016 0.00056 2.07554 A20 2.13301 0.00004 -0.00046 0.00001 -0.00046 2.13255 A21 2.03064 -0.00017 -0.00026 -0.00126 -0.00152 2.02913 A22 2.11953 0.00013 0.00073 0.00125 0.00198 2.12151 A23 2.07517 -0.00007 0.00016 -0.00024 -0.00009 2.07508 A24 2.09030 0.00006 0.00071 0.00048 0.00119 2.09149 A25 2.11771 0.00002 -0.00087 -0.00023 -0.00111 2.11660 A26 2.07499 0.00005 0.00004 0.00039 0.00043 2.07541 A27 2.10371 0.00003 -0.00072 0.00008 -0.00064 2.10306 A28 2.10449 -0.00008 0.00069 -0.00047 0.00022 2.10471 A29 2.07488 -0.00011 -0.00003 -0.00042 -0.00046 2.07441 A30 2.11828 -0.00001 0.00055 -0.00026 0.00029 2.11857 A31 2.09003 0.00013 -0.00052 0.00068 0.00016 2.09020 A32 2.13333 0.00008 -0.00010 0.00015 0.00004 2.13336 A33 2.03053 -0.00008 0.00005 -0.00062 -0.00057 2.02996 A34 2.11932 -0.00001 0.00007 0.00047 0.00054 2.11986 A35 3.20648 -0.00027 -0.00167 0.00582 0.00152 3.20800 A36 3.26264 -0.00046 -0.01678 -0.01022 -0.02639 3.23624 A37 3.16100 0.00003 0.00194 0.00305 0.00496 3.16595 A38 3.08560 0.00037 0.00643 -0.00759 -0.00127 3.08433 D1 2.51008 -0.00008 0.05145 0.12114 0.17268 2.68275 D2 -0.62145 -0.00015 0.05113 0.12413 0.17562 -0.44583 D3 -0.76972 0.00045 0.05617 0.11948 0.17536 -0.59437 D4 2.38194 0.00039 0.05584 0.12247 0.17830 2.56024 D5 0.19691 0.00001 0.02899 -0.00999 0.01885 0.21575 D6 -2.91311 -0.00006 0.00763 0.00173 0.00909 -2.90402 D7 0.35793 -0.00020 -0.02729 0.01633 -0.01089 0.34704 D8 -2.81424 -0.00013 -0.00638 0.00515 -0.00127 -2.81551 D9 2.72651 0.00010 0.06374 0.12008 0.18382 2.91033 D10 -0.41137 0.00014 0.06458 0.11998 0.18447 -0.22689 D11 -0.38387 0.00003 0.04238 0.13166 0.17411 -0.20976 D12 2.76144 0.00007 0.04322 0.13156 0.17476 2.93620 D13 -0.55852 0.00019 -0.00308 0.00944 0.00645 -0.55207 D14 0.35591 -0.00032 -0.02107 -0.01973 -0.04070 0.31521 D15 0.19612 0.00020 0.02163 0.02834 0.04988 0.24600 D16 -0.56268 0.00005 0.00364 -0.02572 -0.02188 -0.58456 D17 -3.13994 0.00009 0.00010 0.00393 0.00397 -3.13596 D18 0.00432 0.00011 -0.00281 0.00392 0.00106 0.00538 D19 -0.00200 0.00006 -0.00073 0.00404 0.00335 0.00135 D20 -3.14093 0.00007 -0.00364 0.00402 0.00043 -3.14049 D21 3.13567 0.00006 -0.00428 0.00359 -0.00065 3.13502 D22 -0.00392 0.00009 -0.00714 0.00352 -0.00356 -0.00749 D23 -0.00227 0.00009 -0.00345 0.00350 0.00001 -0.00226 D24 3.14132 0.00012 -0.00630 0.00343 -0.00290 3.13842 D25 0.00377 -0.00013 0.00358 -0.00730 -0.00374 0.00003 D26 -3.13770 -0.00007 0.00332 -0.00226 0.00106 -3.13664 D27 -3.14063 -0.00015 0.00663 -0.00729 -0.00067 -3.14130 D28 0.00110 -0.00008 0.00637 -0.00225 0.00412 0.00522 D29 -0.00129 0.00005 -0.00228 0.00305 0.00075 -0.00053 D30 3.13938 0.00008 -0.00278 0.00327 0.00049 3.13987 D31 3.14017 -0.00001 -0.00202 -0.00208 -0.00411 3.13606 D32 -0.00235 0.00001 -0.00251 -0.00185 -0.00437 -0.00672 D33 -0.00270 0.00009 -0.00161 0.00399 0.00239 -0.00031 D34 3.13894 0.00001 -0.00088 -0.00052 -0.00139 3.13756 D35 3.13982 0.00006 -0.00112 0.00377 0.00265 -3.14072 D36 -0.00172 -0.00001 -0.00038 -0.00074 -0.00112 -0.00285 D37 0.00462 -0.00017 0.00462 -0.00751 -0.00287 0.00176 D38 -3.13907 -0.00020 0.00762 -0.00744 0.00019 -3.13888 D39 -3.13702 -0.00009 0.00390 -0.00307 0.00084 -3.13618 D40 0.00247 -0.00012 0.00689 -0.00300 0.00390 0.00637 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.370476 0.001800 NO RMS Displacement 0.115741 0.001200 NO Predicted change in Energy=-1.279166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:15:24 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 0.100089 0.023097 0.014851 2 47 0 0.088888 -0.251916 2.804491 3 47 0 1.938500 1.472008 1.603600 4 47 0 2.227606 0.725028 4.435010 5 47 0 -0.109446 -0.262079 5.616004 6 47 0 -2.251844 -1.196918 4.111227 7 47 0 -1.769989 -1.715288 1.260217 8 7 0 0.086932 0.169805 -2.314901 9 6 0 -0.617837 -0.730816 -3.052486 10 6 0 -0.650112 -0.686614 -4.455994 11 6 0 0.070903 0.323301 -5.121688 12 6 0 0.799183 1.254958 -4.358732 13 6 0 0.781692 1.145772 -2.957519 14 1 0 0.065400 0.380894 -6.206728 15 1 0 -1.157333 -1.490614 -2.495470 16 1 0 -1.228784 -1.421738 -5.006192 17 1 0 1.371891 2.047351 -4.830301 18 1 0 1.326184 1.842914 -2.328020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.803186 0.000000 3 Ag 2.828997 2.799129 0.000000 4 Ag 4.955486 2.861316 2.942523 0.000000 5 Ag 5.612320 2.818518 4.827061 2.798381 0.000000 6 Ag 4.878557 2.842465 5.565100 4.885098 2.779954 7 Ag 2.840794 2.825184 4.902006 5.658199 4.882837 8 N 2.334405 5.136734 4.525339 7.102962 7.945083 9 C 3.239192 5.918867 5.750342 8.141169 8.696028 10 C 4.588567 7.310932 6.933919 9.451135 10.095429 11 C 5.145387 7.947045 7.073680 9.805265 10.755148 12 C 4.597221 7.354383 6.074089 8.924747 10.130269 13 C 3.249611 5.969445 4.716826 7.544348 8.733926 14 H 6.231956 9.033442 8.105570 10.864629 11.841494 15 H 3.189694 5.583640 5.929898 8.024864 8.270634 16 H 5.391134 8.006967 7.880026 10.280639 10.743779 17 H 5.402832 8.076063 6.484378 9.398233 10.800607 18 H 3.209998 5.679955 3.996266 6.913813 8.342634 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.937541 0.000000 8 N 6.973731 4.447832 0.000000 9 C 7.362474 4.571220 1.360826 0.000000 10 C 8.730591 5.915012 2.420943 1.404574 0.000000 11 C 9.641210 6.947909 2.811026 2.422214 1.408169 12 C 9.330630 6.855333 2.421178 2.767222 2.424792 13 C 8.041002 5.699653 1.359471 2.342922 2.766428 14 H 10.692021 7.969812 3.897606 3.413496 2.171774 15 H 6.703183 3.811957 2.082737 1.085641 2.178840 16 H 9.177392 6.296584 3.392221 2.160462 1.085351 17 H 10.178785 7.818138 3.391686 3.851994 3.420989 18 H 7.969113 5.926427 2.082117 3.305775 3.851302 11 12 13 14 15 11 C 0.000000 12 C 1.407294 0.000000 13 C 2.421839 1.405569 0.000000 14 H 1.086581 2.171984 3.414011 0.000000 15 H 3.419923 3.851995 3.305123 4.332557 0.000000 16 H 2.178919 3.420023 3.851127 2.523030 2.512683 17 H 2.179409 1.085476 2.160669 2.525578 4.936153 18 H 3.418995 2.178810 1.085701 4.332603 4.160325 16 17 18 16 H 0.000000 17 H 4.339242 0.000000 18 H 4.935424 2.511034 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 2.081838 -0.067541 0.010376 2 47 0 -0.717976 0.003264 -0.107428 3 47 0 0.576848 -2.447341 0.283836 4 47 0 -2.286204 -2.373116 -0.391345 5 47 0 -3.527666 0.086327 0.099414 6 47 0 -2.082975 2.438929 0.425414 7 47 0 0.741765 2.406685 -0.380162 8 7 0 4.415875 -0.062685 0.051503 9 6 0 5.104201 1.041354 -0.347435 10 6 0 6.507976 1.088721 -0.346414 11 6 0 7.226677 -0.044043 0.081669 12 6 0 6.514672 -1.185476 0.494775 13 6 0 5.109707 -1.155701 0.466322 14 1 0 8.313188 -0.036469 0.091491 15 1 0 4.507393 1.889327 -0.668959 16 1 0 7.018013 1.991106 -0.668207 17 1 0 7.027934 -2.081723 0.828786 18 1 0 4.518403 -2.011273 0.777933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1908645 0.0874317 0.0610175 Leave Link 202 at Wed Jul 16 13:15:35 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 1827.1403833703 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 13:15:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18267. 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 13:16:03 2008, MaxMem= 1009254400 cpu: 25.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:16:14 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= 0.7573 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= 10067.8603740863 Leave Link 401 at Wed Jul 16 13:16:34 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= -1268.81309171064 DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.81309171064 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 2.11D-02 EMaxC= 1.00D-01 BMatC= 7.14D-02 BMatP= 7.14D-02 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.73D-02 MaxDP=7.48D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47071891524 Delta-E= 1.342372795398 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.48D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.81309171064 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 1.48D-01 EMaxC= 1.00D+00 BMatC= 8.22D+00 BMatP= 7.14D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.832D-02 Coeff: 0.992D+00 0.832D-02 Gap= -0.044 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=4.10D-02 DE= 1.34D+00 OVMax= 9.92D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86488280649 Delta-E= -1.394163891252 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86488280649 IErMin= 3 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D+00 BMatC= 1.63D-03 BMatP= 7.14D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-01 0.568D-02 0.108D+01 Coeff: -0.905D-01 0.568D-02 0.108D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=8.58D-03 DE=-1.39D+00 OVMax= 1.16D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.86549846851 Delta-E= -0.000615662012 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86549846851 IErMin= 4 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D+00 BMatC= 1.35D-03 BMatP= 1.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.115D-02 0.593D+00 0.462D+00 Coeff: -0.564D-01 0.115D-02 0.593D+00 0.462D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=8.09D-03 DE=-6.16D-04 OVMax= 6.53D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86577691949 Delta-E= -0.000278450989 Rises=F Damp=F DIIS: error= 7.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86577691949 IErMin= 5 ErrMin= 7.69D-04 ErrMax= 7.69D-04 EMaxC= 1.00D+00 BMatC= 2.57D-04 BMatP= 1.35D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01-0.662D-03 0.180D+00 0.314D+00 0.525D+00 Coeff: -0.188D-01-0.662D-03 0.180D+00 0.314D+00 0.525D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=2.31D-03 DE=-2.78D-04 OVMax= 2.88D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86584358174 Delta-E= -0.000066662248 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86584358174 IErMin= 6 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 2.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02-0.121D-03 0.308D-01 0.101D+00 0.249D+00 0.624D+00 Coeff: -0.389D-02-0.121D-03 0.308D-01 0.101D+00 0.249D+00 0.624D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=4.64D-04 DE=-6.67D-05 OVMax= 1.37D-03 Cycle 7 Pass 1 IDiag 1: E= -1268.86584693414 Delta-E= -0.000003352394 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86584693414 IErMin= 7 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D+00 BMatC= 3.32D-06 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03 0.426D-04-0.630D-02 0.192D-01 0.789D-01 0.395D+00 Coeff-Com: 0.513D+00 Coeff: 0.163D-03 0.426D-04-0.630D-02 0.192D-01 0.789D-01 0.395D+00 Coeff: 0.513D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=2.15D-04 DE=-3.35D-06 OVMax= 6.01D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86584814659 Delta-E= -0.000001212457 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86584814659 IErMin= 8 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D+00 BMatC= 1.33D-07 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03 0.655D-05-0.577D-02-0.747D-03 0.134D-01 0.121D+00 Coeff-Com: 0.226D+00 0.645D+00 Coeff: 0.421D-03 0.655D-05-0.577D-02-0.747D-03 0.134D-01 0.121D+00 Coeff: 0.226D+00 0.645D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=4.84D-05 DE=-1.21D-06 OVMax= 1.64D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86584818324 Delta-E= -0.000000036646 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86584818324 IErMin= 9 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D+00 BMatC= 2.83D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.433D-06-0.270D-02-0.265D-02-0.112D-02 0.269D-01 Coeff-Com: 0.789D-01 0.376D+00 0.525D+00 Coeff: 0.227D-03-0.433D-06-0.270D-02-0.265D-02-0.112D-02 0.269D-01 Coeff: 0.789D-01 0.376D+00 0.525D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=3.02D-05 DE=-3.66D-08 OVMax= 9.61D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86584819322 Delta-E= -0.000000009977 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86584819322 IErMin=10 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D+00 BMatC= 1.81D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-04 0.295D-06-0.102D-02-0.126D-02-0.134D-02 0.629D-02 Coeff-Com: 0.265D-01 0.141D+00 0.264D+00 0.566D+00 Coeff: 0.904D-04 0.295D-06-0.102D-02-0.126D-02-0.134D-02 0.629D-02 Coeff: 0.265D-01 0.141D+00 0.264D+00 0.566D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=1.74D-05 DE=-9.98D-09 OVMax= 6.41D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86584819453 Delta-E= -0.000000001314 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86584819453 IErMin=11 ErrMin= 7.91D-07 ErrMax= 7.91D-07 EMaxC= 1.00D+00 BMatC= 4.33D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04-0.840D-07 0.464D-03 0.366D-03-0.266D-03-0.664D-02 Coeff-Com: -0.154D-01-0.618D-01-0.527D-01 0.292D+00 0.844D+00 Coeff: -0.360D-04-0.840D-07 0.464D-03 0.366D-03-0.266D-03-0.664D-02 Coeff: -0.154D-01-0.618D-01-0.527D-01 0.292D+00 0.844D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=1.51D-05 DE=-1.31D-09 OVMax= 8.20D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86584819524 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86584819524 IErMin=12 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04-0.156D-06 0.498D-03 0.473D-03 0.944D-04-0.542D-02 Coeff-Com: -0.151D-01-0.657D-01-0.890D-01 0.650D-01 0.525D+00 0.585D+00 Coeff: -0.410D-04-0.156D-06 0.498D-03 0.473D-03 0.944D-04-0.542D-02 Coeff: -0.151D-01-0.657D-01-0.890D-01 0.650D-01 0.525D+00 0.585D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=7.61D-06 DE=-7.13D-10 OVMax= 4.20D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86584819549 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86584819549 IErMin=13 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D+00 BMatC= 4.15D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.207D-06 0.507D-05 0.318D-04 0.199D-03 0.835D-03 Coeff-Com: 0.705D-03-0.161D-02-0.201D-01-0.115D+00-0.172D+00 0.312D+00 Coeff-Com: 0.995D+00 Coeff: -0.175D-05 0.207D-06 0.507D-05 0.318D-04 0.199D-03 0.835D-03 Coeff: 0.705D-03-0.161D-02-0.201D-01-0.115D+00-0.172D+00 0.312D+00 Coeff: 0.995D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=6.20D-06 DE=-2.42D-10 OVMax= 4.63D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86584819562 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86584819562 IErMin=14 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D+00 BMatC= 8.27D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-05 0.721D-08-0.771D-04-0.556D-04 0.793D-04 0.119D-02 Coeff-Com: 0.280D-02 0.959D-02 0.658D-02-0.598D-01-0.172D+00 0.513D-01 Coeff-Com: 0.444D+00 0.716D+00 Coeff: 0.570D-05 0.721D-08-0.771D-04-0.556D-04 0.793D-04 0.119D-02 Coeff: 0.280D-02 0.959D-02 0.658D-02-0.598D-01-0.172D+00 0.513D-01 Coeff: 0.444D+00 0.716D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=2.26D-06 DE=-1.34D-10 OVMax= 1.45D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86584819564 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86584819564 IErMin=15 ErrMin= 8.34D-08 ErrMax= 8.34D-08 EMaxC= 1.00D+00 BMatC= 2.88D-12 BMatP= 8.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-05-0.104D-06-0.397D-04-0.337D-04-0.109D-04 0.381D-03 Coeff-Com: 0.119D-02 0.542D-02 0.814D-02-0.968D-03-0.431D-01-0.482D-01 Coeff-Com: -0.436D-01 0.368D+00 0.752D+00 Coeff: 0.329D-05-0.104D-06-0.397D-04-0.337D-04-0.109D-04 0.381D-03 Coeff: 0.119D-02 0.542D-02 0.814D-02-0.968D-03-0.431D-01-0.482D-01 Coeff: -0.436D-01 0.368D+00 0.752D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=8.68D-07 DE=-1.91D-11 OVMax= 6.83D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86584819563 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.86584819564 IErMin=16 ErrMin= 6.97D-08 ErrMax= 6.97D-08 EMaxC= 1.00D+00 BMatC= 1.22D-12 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-06 0.121D-07 0.807D-05 0.201D-06-0.528D-04-0.291D-03 Coeff-Com: -0.514D-03-0.838D-03 0.312D-02 0.334D-01 0.556D-01-0.693D-01 Coeff-Com: -0.268D+00-0.599D-01 0.506D+00 0.801D+00 Coeff: -0.296D-06 0.121D-07 0.807D-05 0.201D-06-0.528D-04-0.291D-03 Coeff: -0.514D-03-0.838D-03 0.312D-02 0.334D-01 0.556D-01-0.693D-01 Coeff: -0.268D+00-0.599D-01 0.506D+00 0.801D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=7.44D-07 DE= 1.05D-11 OVMax= 4.88D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.86584819564 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1268.86584819564 IErMin=17 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D+00 BMatC= 8.18D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-06 0.857D-08 0.745D-05 0.408D-05-0.141D-04-0.143D-03 Coeff-Com: -0.307D-03-0.917D-03-0.192D-03 0.104D-01 0.231D-01-0.157D-01 Coeff-Com: -0.795D-01-0.699D-01 0.744D-01 0.253D+00 0.806D+00 Coeff: -0.492D-06 0.857D-08 0.745D-05 0.408D-05-0.141D-04-0.143D-03 Coeff: -0.307D-03-0.917D-03-0.192D-03 0.104D-01 0.231D-01-0.157D-01 Coeff: -0.795D-01-0.699D-01 0.744D-01 0.253D+00 0.806D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=1.71D-07 DE=-9.09D-12 OVMax= 6.11D-07 SCF Done: E(UB+HF-LYP) = -1268.86584820 A.U. after 17 cycles Convg = 0.3284D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693507139D+02 PE=-6.423958885341D+03 EE= 2.703383303061D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:20:57 2008, MaxMem= 1009254400 cpu: 1004.7 (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= 18267. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:21:19 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 13:21:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:22:43 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.27396169D+00-3.31927202D-02 8.62265754D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000368900 -0.000173383 0.000073758 2 47 -0.000617648 0.000528624 -0.000349782 3 47 -0.000058948 -0.000302211 -0.000311687 4 47 -0.001039743 -0.000374233 0.000072934 5 47 0.000450478 -0.000021035 0.000046143 6 47 0.000515613 -0.000102486 0.000087617 7 47 0.000481523 0.000482324 0.000260911 8 7 -0.000621765 -0.000423488 0.000186786 9 6 0.000440428 0.000226117 0.000129808 10 6 -0.000210914 0.000394615 -0.000278463 11 6 -0.000101870 -0.000388761 0.000040677 12 6 0.000330129 0.000009239 0.000449823 13 6 0.000054827 0.000304653 -0.000344917 14 1 -0.000008595 0.000095437 -0.000002037 15 1 -0.000125535 0.000088510 -0.000022013 16 1 0.000134879 -0.000243181 0.000028510 17 1 -0.000200165 0.000104646 -0.000036152 18 1 0.000208405 -0.000205386 -0.000031916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039743 RMS 0.000318435 Leave Link 716 at Wed Jul 16 13:22:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000636218 RMS 0.000184925 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 23 24 Trust test= 1.19D+00 RLast= 5.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00262 0.00434 0.01232 0.01486 Eigenvalues --- 0.01808 0.01958 0.02018 0.02151 0.02215 Eigenvalues --- 0.02343 0.02421 0.03159 0.03347 0.04971 Eigenvalues --- 0.05854 0.06832 0.07156 0.07926 0.08605 Eigenvalues --- 0.09236 0.09443 0.09597 0.10167 0.10882 Eigenvalues --- 0.12307 0.12723 0.15990 0.16011 0.16025 Eigenvalues --- 0.16166 0.16548 0.21493 0.22074 0.22538 Eigenvalues --- 0.23466 0.24943 0.31143 0.35015 0.35192 Eigenvalues --- 0.35351 0.35954 0.36376 0.42779 0.43498 Eigenvalues --- 0.47094 0.50307 0.523641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.41433649D-04. Quartic linear search produced a step of 0.18506. Iteration 1 RMS(Cart)= 0.02520074 RMS(Int)= 0.00096692 Iteration 2 RMS(Cart)= 0.00063692 RMS(Int)= 0.00044439 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29725 -0.00001 -0.00109 0.00184 0.00054 5.29780 R2 5.34603 -0.00030 0.00108 0.00060 0.00207 5.34810 R3 5.36832 -0.00015 0.00239 -0.00756 -0.00472 5.36360 R4 4.41139 -0.00012 -0.00051 -0.00407 -0.00458 4.40680 R5 5.28959 -0.00006 -0.00207 -0.00488 -0.00725 5.28234 R6 5.40710 -0.00048 0.00246 0.01010 0.01124 5.41834 R7 5.32623 0.00035 -0.00075 0.01240 0.01142 5.33765 R8 5.37148 -0.00025 -0.00105 0.00227 0.00103 5.37251 R9 5.33882 -0.00059 0.00206 0.00481 0.00609 5.34492 R10 5.56056 0.00009 -0.00152 -0.01323 -0.01407 5.54650 R11 5.28817 -0.00064 0.00184 -0.01149 -0.00892 5.27926 R12 5.25335 -0.00021 -0.00123 -0.01150 -0.01243 5.24092 R13 5.55115 0.00003 -0.00130 -0.00995 -0.01081 5.54034 R14 2.57159 -0.00031 0.00004 -0.00034 -0.00030 2.57129 R15 2.56903 0.00024 -0.00005 0.00066 0.00061 2.56964 R16 2.65426 0.00013 -0.00008 -0.00012 -0.00020 2.65407 R17 2.05156 -0.00001 0.00002 0.00004 0.00006 2.05162 R18 2.66105 -0.00019 0.00022 -0.00008 0.00014 2.66120 R19 2.05102 0.00008 -0.00003 -0.00021 -0.00024 2.05078 R20 2.65940 0.00018 -0.00012 0.00058 0.00046 2.65986 R21 2.05334 0.00001 0.00000 -0.00003 -0.00003 2.05331 R22 2.65614 -0.00033 0.00010 -0.00052 -0.00042 2.65572 R23 2.05125 -0.00001 0.00001 -0.00002 0.00000 2.05125 R24 2.05168 -0.00005 0.00003 -0.00004 -0.00001 2.05167 A1 2.08864 -0.00009 -0.00015 0.00037 -0.00007 2.08857 A2 2.13170 -0.00005 0.00141 -0.00274 -0.00114 2.13056 A3 2.06265 0.00014 -0.00121 0.00250 0.00133 2.06398 A4 2.13012 0.00001 -0.00015 0.00110 0.00121 2.13133 A5 2.08680 0.00024 0.00008 0.01243 0.01157 2.09837 A6 2.06767 0.00009 0.00074 0.01500 0.01367 2.08133 A7 2.81186 0.00044 -0.00122 0.05002 0.04848 2.86034 A8 2.11680 -0.00002 0.00100 -0.00191 -0.00057 2.11623 A9 2.05676 -0.00017 0.00012 -0.00907 -0.00877 2.04799 A10 2.94197 -0.00025 -0.00022 0.01622 0.01553 2.95750 A11 2.09103 0.00001 -0.00138 -0.00679 -0.00788 2.08315 A12 2.06487 -0.00009 0.00044 0.00868 0.00858 2.07345 A13 1.99718 0.00032 -0.00023 0.02317 0.02061 2.01780 A14 2.13387 -0.00015 0.00040 0.00216 0.00185 2.13572 A15 2.04685 -0.00001 -0.00014 0.00535 0.00493 2.05178 A16 2.01028 0.00018 -0.00087 0.01768 0.01564 2.02592 A17 2.09701 0.00038 -0.00160 -0.00335 -0.00495 2.09205 A18 2.11063 -0.00032 0.00150 0.00385 0.00534 2.11597 A19 2.07554 -0.00006 0.00010 -0.00050 -0.00039 2.07515 A20 2.13255 0.00010 -0.00009 0.00065 0.00056 2.13312 A21 2.02913 -0.00002 -0.00028 -0.00021 -0.00049 2.02864 A22 2.12151 -0.00007 0.00037 -0.00044 -0.00007 2.12143 A23 2.07508 -0.00006 -0.00002 -0.00020 -0.00022 2.07486 A24 2.09149 -0.00006 0.00022 -0.00003 0.00019 2.09168 A25 2.11660 0.00012 -0.00021 0.00023 0.00003 2.11663 A26 2.07541 0.00001 0.00008 -0.00019 -0.00011 2.07530 A27 2.10306 0.00007 -0.00012 0.00035 0.00023 2.10329 A28 2.10471 -0.00008 0.00004 -0.00016 -0.00012 2.10459 A29 2.07441 0.00000 -0.00009 0.00018 0.00009 2.07451 A30 2.11857 -0.00006 0.00005 -0.00045 -0.00040 2.11817 A31 2.09020 0.00006 0.00003 0.00028 0.00031 2.09051 A32 2.13336 0.00003 0.00001 0.00006 0.00007 2.13343 A33 2.02996 -0.00002 -0.00011 0.00017 0.00006 2.03002 A34 2.11986 -0.00001 0.00010 -0.00023 -0.00013 2.11973 A35 3.20800 -0.00030 0.00028 -0.02324 -0.02355 3.18445 A36 3.23624 -0.00034 -0.00488 -0.04034 -0.04468 3.19156 A37 3.16595 0.00001 0.00092 -0.00091 -0.00013 3.16582 A38 3.08433 0.00032 -0.00023 0.02211 0.02199 3.10633 D1 2.68275 -0.00013 0.03195 -0.01914 0.01253 2.69528 D2 -0.44583 -0.00017 0.03250 -0.02471 0.00752 -0.43831 D3 -0.59437 0.00038 0.03245 0.00975 0.04232 -0.55204 D4 2.56024 0.00034 0.03300 0.00418 0.03731 2.59755 D5 0.21575 -0.00009 0.00349 -0.02210 -0.01874 0.19702 D6 -2.90402 -0.00010 0.00168 -0.02955 -0.02805 -2.93207 D7 0.34704 -0.00015 -0.00202 -0.04457 -0.04689 0.30015 D8 -2.81551 -0.00014 -0.00023 -0.03747 -0.03795 -2.85347 D9 2.91033 -0.00001 0.03402 -0.04160 -0.00747 2.90286 D10 -0.22689 0.00004 0.03414 -0.04104 -0.00680 -0.23369 D11 -0.20976 -0.00001 0.03222 -0.04893 -0.01665 -0.22641 D12 2.93620 0.00004 0.03234 -0.04836 -0.01597 2.92023 D13 -0.55207 0.00020 0.00119 0.08594 0.08792 -0.46416 D14 0.31521 -0.00020 -0.00753 -0.08559 -0.09374 0.22147 D15 0.24600 0.00001 0.00923 0.02092 0.02997 0.27597 D16 -0.58456 0.00014 -0.00405 0.04678 0.04321 -0.54135 D17 -3.13596 0.00001 0.00074 0.00210 0.00283 -3.13313 D18 0.00538 0.00006 0.00020 0.00219 0.00238 0.00776 D19 0.00135 -0.00004 0.00062 0.00156 0.00218 0.00353 D20 -3.14049 0.00001 0.00008 0.00165 0.00174 -3.13876 D21 3.13502 0.00001 -0.00012 0.00134 0.00122 3.13623 D22 -0.00749 0.00008 -0.00066 0.00282 0.00216 -0.00533 D23 -0.00226 0.00006 0.00000 0.00190 0.00190 -0.00036 D24 3.13842 0.00013 -0.00054 0.00338 0.00284 3.14126 D25 0.00003 0.00001 -0.00069 -0.00337 -0.00406 -0.00402 D26 -3.13664 -0.00008 0.00020 -0.00353 -0.00333 -3.13997 D27 -3.14130 -0.00005 -0.00012 -0.00346 -0.00359 3.13830 D28 0.00522 -0.00014 0.00076 -0.00363 -0.00286 0.00235 D29 -0.00053 0.00001 0.00014 0.00173 0.00186 0.00133 D30 3.13987 0.00003 0.00009 0.00227 0.00236 -3.14095 D31 3.13606 0.00010 -0.00076 0.00189 0.00113 3.13719 D32 -0.00672 0.00012 -0.00081 0.00244 0.00163 -0.00509 D33 -0.00031 0.00001 0.00044 0.00150 0.00194 0.00163 D34 3.13756 0.00007 -0.00026 0.00306 0.00281 3.14037 D35 -3.14072 -0.00001 0.00049 0.00096 0.00144 -3.13928 D36 -0.00285 0.00005 -0.00021 0.00252 0.00231 -0.00054 D37 0.00176 -0.00005 -0.00053 -0.00343 -0.00396 -0.00220 D38 -3.13888 -0.00012 0.00004 -0.00498 -0.00494 3.13936 D39 -3.13618 -0.00010 0.00016 -0.00496 -0.00480 -3.14098 D40 0.00637 -0.00018 0.00072 -0.00651 -0.00579 0.00058 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.131164 0.001800 NO RMS Displacement 0.025140 0.001200 NO Predicted change in Energy=-7.933970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:23:04 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 0.098174 0.028676 0.011199 2 47 0 0.068997 -0.220959 2.803383 3 47 0 1.952658 1.458141 1.600839 4 47 0 2.197060 0.777256 4.445370 5 47 0 -0.081386 -0.331488 5.621772 6 47 0 -2.233022 -1.238649 4.125398 7 47 0 -1.805258 -1.668633 1.257000 8 7 0 0.090107 0.175717 -2.316127 9 6 0 -0.618679 -0.724953 -3.049502 10 6 0 -0.650015 -0.688589 -4.453153 11 6 0 0.072740 0.316898 -5.123806 12 6 0 0.803458 1.250542 -4.365177 13 6 0 0.788446 1.146229 -2.963787 14 1 0 0.066510 0.370125 -6.209049 15 1 0 -1.162118 -1.479046 -2.488519 16 1 0 -1.229625 -1.425527 -4.999679 17 1 0 1.375359 2.041086 -4.840807 18 1 0 1.338517 1.842314 -2.337985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.803473 0.000000 3 Ag 2.830095 2.795294 0.000000 4 Ag 4.962617 2.867265 2.935080 0.000000 5 Ag 5.624988 2.824561 4.848506 2.793662 0.000000 6 Ag 4.895633 2.843010 5.582651 4.877693 2.773376 7 Ag 2.838297 2.828408 4.900701 5.671563 4.879644 8 N 2.331980 5.134898 4.522867 7.107668 7.955935 9 C 3.232603 5.914658 5.744853 8.146050 8.696809 10 C 4.583087 7.307049 6.930596 9.457179 10.097275 11 C 5.143150 7.945415 7.075123 9.812940 10.766225 12 C 4.598157 7.354794 6.079235 8.932629 10.150119 13 C 3.252067 5.970516 4.721069 7.550890 8.755117 14 H 6.229693 9.031795 8.107754 10.872978 11.852529 15 H 3.179646 5.576975 5.920451 8.028312 8.262063 16 H 5.383925 8.001573 7.874598 10.286076 10.739208 17 H 5.405826 8.078185 6.493681 9.407738 10.826669 18 H 3.216582 5.683524 4.004884 6.919925 8.372531 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931821 0.000000 8 N 6.992181 4.445365 0.000000 9 C 7.372189 4.565574 1.360670 0.000000 10 C 8.740709 5.907700 2.421091 1.404471 0.000000 11 C 9.658366 6.941462 2.811280 2.422034 1.408245 12 C 9.354472 6.850975 2.421306 2.766957 2.424985 13 C 8.066812 5.697876 1.359792 2.342791 2.766575 14 H 10.708725 7.962533 3.897845 3.413417 2.171970 15 H 6.704365 3.805060 2.082313 1.085672 2.178728 16 H 9.181979 6.287804 3.392215 2.160381 1.085226 17 H 10.206365 7.814191 3.391973 3.851744 3.421044 18 H 8.001471 5.927393 2.082439 3.305712 3.851449 11 12 13 14 15 11 C 0.000000 12 C 1.407536 0.000000 13 C 2.421922 1.405347 0.000000 14 H 1.086566 2.172117 3.413979 0.000000 15 H 3.419799 3.851751 3.304943 4.332586 0.000000 16 H 2.178900 3.420140 3.851155 2.523273 2.512637 17 H 2.179387 1.085474 2.160657 2.525329 4.935927 18 H 3.419046 2.178529 1.085698 4.332491 4.160200 16 17 18 16 H 0.000000 17 H 4.339192 0.000000 18 H 4.935458 2.510972 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 2.088180 -0.065698 0.005306 2 47 0 -0.713489 -0.000154 -0.070957 3 47 0 0.588032 -2.452729 0.252438 4 47 0 -2.287446 -2.382548 -0.331854 5 47 0 -3.534565 0.090017 0.036477 6 47 0 -2.101267 2.437470 0.392474 7 47 0 0.742377 2.411895 -0.320694 8 7 0 4.419957 -0.059898 0.035558 9 6 0 5.099964 1.050161 -0.360400 10 6 0 6.503345 1.104383 -0.371420 11 6 0 7.231022 -0.026741 0.045954 12 6 0 6.527690 -1.174022 0.458539 13 6 0 5.122662 -1.152271 0.438003 14 1 0 8.317505 -0.013594 0.048586 15 1 0 4.496290 1.897664 -0.670241 16 1 0 7.006284 2.010547 -0.693341 17 1 0 7.048250 -2.068161 0.786849 18 1 0 4.538204 -2.014106 0.745232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1913024 0.0873468 0.0607873 Leave Link 202 at Wed Jul 16 13:23:15 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 1826.8767188868 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 13:23:26 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= 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 13:23:43 2008, MaxMem= 1009254400 cpu: 24.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:23:54 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= 0.7573 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= 10068.2154784367 Leave Link 401 at Wed Jul 16 13:24:14 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= -1268.86539179200 DIIS: error= 9.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86539179200 IErMin= 1 ErrMin= 9.48D-04 ErrMax= 9.48D-04 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=7.93D-03 OVMax= 1.35D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86593856739 Delta-E= -0.000546775386 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86593856739 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.610D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.609D-01 0.106D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=1.09D-03 DE=-5.47D-04 OVMax= 5.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86594637263 Delta-E= -0.000007805240 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86594637263 IErMin= 3 ErrMin= 9.21D-05 ErrMax= 9.21D-05 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.556D+00 0.485D+00 Coeff: -0.405D-01 0.556D+00 0.485D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.44D-04 DE=-7.81D-06 OVMax= 1.08D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86594917151 Delta-E= -0.000002798887 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86594917151 IErMin= 4 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 7.24D-07 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.123D+00 0.229D+00 0.659D+00 Coeff: -0.106D-01 0.123D+00 0.229D+00 0.659D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.46D-04 DE=-2.80D-06 OVMax= 9.18D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86594945936 Delta-E= -0.000000287844 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86594945936 IErMin= 5 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 7.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.428D-01 0.479D-01 0.474D+00 0.519D+00 Coeff: 0.191D-02-0.428D-01 0.479D-01 0.474D+00 0.519D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=9.39D-05 DE=-2.88D-07 OVMax= 6.61D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86594963516 Delta-E= -0.000000175805 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86594963516 IErMin= 6 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.361D-01-0.717D-02 0.151D+00 0.263D+00 0.627D+00 Coeff: 0.219D-02-0.361D-01-0.717D-02 0.151D+00 0.263D+00 0.627D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=5.50D-05 DE=-1.76D-07 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86594966412 Delta-E= -0.000000028958 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86594966412 IErMin= 7 ErrMin= 4.60D-06 ErrMax= 4.60D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-03-0.919D-02-0.199D-01-0.624D-01-0.233D-02 0.403D+00 Coeff-Com: 0.690D+00 Coeff: 0.808D-03-0.919D-02-0.199D-01-0.624D-01-0.233D-02 0.403D+00 Coeff: 0.690D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.60D-05 DE=-2.90D-08 OVMax= 3.50D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86594967832 Delta-E= -0.000000014199 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86594967832 IErMin= 8 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.276D-02-0.783D-02-0.651D-01-0.533D-01 0.864D-01 Coeff-Com: 0.350D+00 0.687D+00 Coeff: -0.333D-04 0.276D-02-0.783D-02-0.651D-01-0.533D-01 0.864D-01 Coeff: 0.350D+00 0.687D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=2.98D-05 DE=-1.42D-08 OVMax= 2.01D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86594968233 Delta-E= -0.000000004009 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86594968233 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.396D-02 0.577D-03-0.212D-01-0.283D-01-0.473D-01 Coeff-Com: 0.670D-02 0.356D+00 0.729D+00 Coeff: -0.222D-03 0.396D-02 0.577D-03-0.212D-01-0.283D-01-0.473D-01 Coeff: 0.670D-02 0.356D+00 0.729D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=1.82D-05 DE=-4.01D-09 OVMax= 1.39D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86594968392 Delta-E= -0.000000001589 Rises=F Damp=F DIIS: error= 8.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86594968392 IErMin=10 ErrMin= 8.38D-07 ErrMax= 8.38D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 5.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.161D-02 0.335D-02 0.954D-02 0.270D-03-0.640D-01 Coeff-Com: -0.119D+00 0.993D-02 0.444D+00 0.714D+00 Coeff: -0.133D-03 0.161D-02 0.335D-02 0.954D-02 0.270D-03-0.640D-01 Coeff: -0.119D+00 0.993D-02 0.444D+00 0.714D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=1.61D-05 DE=-1.59D-09 OVMax= 1.00D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86594968457 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86594968457 IErMin=11 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.754D-03 0.149D-02 0.131D-01 0.119D-01-0.137D-01 Coeff-Com: -0.688D-01-0.142D+00-0.394D-01 0.376D+00 0.861D+00 Coeff: 0.168D-04-0.754D-03 0.149D-02 0.131D-01 0.119D-01-0.137D-01 Coeff: -0.688D-01-0.142D+00-0.394D-01 0.376D+00 0.861D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=8.76D-06 DE=-6.48D-10 OVMax= 7.14D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86594968475 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86594968475 IErMin=12 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.102D-02-0.940D-04 0.531D-02 0.783D-02 0.133D-01 Coeff-Com: -0.600D-02-0.970D-01-0.154D+00 0.212D-01 0.595D+00 0.615D+00 Coeff: 0.536D-04-0.102D-02-0.940D-04 0.531D-02 0.783D-02 0.133D-01 Coeff: -0.600D-02-0.970D-01-0.154D+00 0.212D-01 0.595D+00 0.615D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=4.48D-06 DE=-1.86D-10 OVMax= 2.66D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86594968482 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86594968482 IErMin=13 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.322D-03-0.176D-03 0.749D-03 0.197D-02 0.671D-02 Coeff-Com: 0.348D-02-0.259D-01-0.539D-01-0.412D-01 0.144D+00 0.265D+00 Coeff-Com: 0.700D+00 Coeff: 0.194D-04-0.322D-03-0.176D-03 0.749D-03 0.197D-02 0.671D-02 Coeff: 0.348D-02-0.259D-01-0.539D-01-0.412D-01 0.144D+00 0.265D+00 Coeff: 0.700D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=7.07D-07 DE=-6.28D-11 OVMax= 6.14D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86594968481 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86594968482 IErMin=14 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-05 0.647D-04-0.953D-04-0.856D-03-0.757D-03 0.835D-03 Coeff-Com: 0.279D-02 0.663D-02 0.686D-02-0.196D-01-0.532D-01-0.193D-01 Coeff-Com: 0.341D+00 0.736D+00 Coeff: -0.203D-05 0.647D-04-0.953D-04-0.856D-03-0.757D-03 0.835D-03 Coeff: 0.279D-02 0.663D-02 0.686D-02-0.196D-01-0.532D-01-0.193D-01 Coeff: 0.341D+00 0.736D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=3.71D-07 DE= 5.91D-12 OVMax= 2.32D-06 SCF Done: E(UB+HF-LYP) = -1268.86594968 A.U. after 14 cycles Convg = 0.9293D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245683223845D+02 PE=-6.423417114291D+03 EE= 2.703106123335D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:28:00 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= 4347 LenP2D= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:28:22 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 13:28:33 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 13:29:46 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.28417586D+00-2.84635111D-02 5.81500122D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000263593 0.000052711 0.000236982 2 47 -0.000582036 0.000176115 0.000000183 3 47 0.000047618 -0.000055757 -0.000549048 4 47 -0.000925809 -0.000540133 0.000081901 5 47 0.000573909 0.000288422 0.000082722 6 47 0.000136785 -0.000231919 0.000027065 7 47 0.000586507 0.000447593 0.000143501 8 7 -0.000390417 -0.000274338 -0.000096412 9 6 0.000383465 -0.000038635 0.000176360 10 6 -0.000121259 0.000634484 -0.000382558 11 6 -0.000111568 -0.000335105 0.000189915 12 6 0.000190870 -0.000086935 0.000213728 13 6 0.000008020 0.000211821 -0.000039169 14 1 -0.000004752 0.000079393 -0.000011486 15 1 -0.000110516 0.000055710 -0.000059193 16 1 0.000039836 -0.000263928 0.000003344 17 1 -0.000076271 0.000030967 -0.000009635 18 1 0.000092027 -0.000150465 -0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925809 RMS 0.000286419 Leave Link 716 at Wed Jul 16 13:29:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000582427 RMS 0.000170124 Search for a local minimum. Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Trust test= 1.28D+00 RLast= 1.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00222 0.00380 0.01237 0.01514 Eigenvalues --- 0.01784 0.01948 0.02011 0.02135 0.02216 Eigenvalues --- 0.02355 0.02393 0.02949 0.03327 0.05013 Eigenvalues --- 0.05847 0.06649 0.07142 0.07919 0.08633 Eigenvalues --- 0.09259 0.09368 0.09597 0.10209 0.10885 Eigenvalues --- 0.12333 0.12585 0.15986 0.16011 0.16041 Eigenvalues --- 0.16189 0.16554 0.21540 0.22079 0.22763 Eigenvalues --- 0.23458 0.25210 0.31161 0.35015 0.35191 Eigenvalues --- 0.35351 0.35975 0.36385 0.42783 0.43478 Eigenvalues --- 0.47122 0.50216 0.524631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.54122641D-05. Quartic linear search produced a step of 0.58375. Iteration 1 RMS(Cart)= 0.07605707 RMS(Int)= 0.00263243 Iteration 2 RMS(Cart)= 0.00241053 RMS(Int)= 0.00046924 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00046923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29780 0.00006 0.00032 0.00180 0.00199 5.29978 R2 5.34810 -0.00035 0.00121 -0.00305 -0.00142 5.34668 R3 5.36360 -0.00020 -0.00275 -0.00240 -0.00496 5.35865 R4 4.40680 0.00001 -0.00267 -0.00073 -0.00340 4.40340 R5 5.28234 0.00021 -0.00423 -0.00193 -0.00648 5.27586 R6 5.41834 -0.00051 0.00656 -0.00589 -0.00067 5.41767 R7 5.33765 0.00022 0.00667 0.00760 0.01416 5.35181 R8 5.37251 -0.00013 0.00060 -0.00476 -0.00413 5.36838 R9 5.34492 -0.00056 0.00356 -0.00737 -0.00430 5.34062 R10 5.54650 0.00018 -0.00821 0.00153 -0.00598 5.54052 R11 5.27926 -0.00058 -0.00521 -0.01060 -0.01507 5.26419 R12 5.24092 0.00007 -0.00726 -0.00127 -0.00847 5.23246 R13 5.54034 0.00009 -0.00631 0.00513 -0.00096 5.53938 R14 2.57129 -0.00012 -0.00017 -0.00032 -0.00049 2.57080 R15 2.56964 0.00000 0.00035 0.00015 0.00051 2.57014 R16 2.65407 0.00021 -0.00011 0.00068 0.00056 2.65463 R17 2.05162 -0.00001 0.00003 0.00007 0.00011 2.05173 R18 2.66120 -0.00029 0.00008 -0.00042 -0.00033 2.66086 R19 2.05078 0.00016 -0.00014 0.00016 0.00002 2.05080 R20 2.65986 0.00003 0.00027 0.00013 0.00040 2.66026 R21 2.05331 0.00002 -0.00002 0.00006 0.00004 2.05335 R22 2.65572 -0.00021 -0.00024 -0.00050 -0.00074 2.65498 R23 2.05125 -0.00001 0.00000 -0.00004 -0.00004 2.05120 R24 2.05167 -0.00005 0.00000 -0.00013 -0.00013 2.05154 A1 2.08857 -0.00003 -0.00004 -0.00180 -0.00209 2.08648 A2 2.13056 -0.00013 -0.00066 0.00339 0.00291 2.13347 A3 2.06398 0.00016 0.00078 -0.00172 -0.00090 2.06308 A4 2.13133 -0.00004 0.00071 0.00112 0.00208 2.13341 A5 2.09837 0.00016 0.00675 0.00224 0.00800 2.10636 A6 2.08133 0.00004 0.00798 0.00034 0.00622 2.08756 A7 2.86034 0.00031 0.02830 0.00662 0.03452 2.89487 A8 2.11623 -0.00009 -0.00033 -0.00055 -0.00068 2.11555 A9 2.04799 -0.00008 -0.00512 -0.00291 -0.00786 2.04013 A10 2.95750 -0.00020 0.00907 -0.00544 0.00318 2.96068 A11 2.08315 0.00009 -0.00460 0.00103 -0.00345 2.07970 A12 2.07345 -0.00013 0.00501 0.00021 0.00467 2.07813 A13 2.01780 0.00027 0.01203 0.00465 0.01436 2.03216 A14 2.13572 -0.00013 0.00108 -0.00270 -0.00221 2.13352 A15 2.05178 -0.00007 0.00288 -0.00014 0.00258 2.05436 A16 2.02592 0.00016 0.00913 0.00035 0.00846 2.03438 A17 2.09205 0.00058 -0.00289 0.00124 -0.00165 2.09040 A18 2.11597 -0.00057 0.00312 -0.00161 0.00151 2.11748 A19 2.07515 -0.00001 -0.00023 0.00037 0.00014 2.07529 A20 2.13312 -0.00003 0.00033 -0.00032 0.00001 2.13313 A21 2.02864 0.00008 -0.00029 0.00015 -0.00013 2.02850 A22 2.12143 -0.00005 -0.00004 0.00017 0.00012 2.12156 A23 2.07486 -0.00002 -0.00013 -0.00018 -0.00030 2.07456 A24 2.09168 -0.00009 0.00011 -0.00036 -0.00025 2.09143 A25 2.11663 0.00012 0.00002 0.00055 0.00056 2.11719 A26 2.07530 0.00003 -0.00007 0.00033 0.00027 2.07557 A27 2.10329 0.00005 0.00014 0.00024 0.00038 2.10367 A28 2.10459 -0.00008 -0.00007 -0.00058 -0.00064 2.10395 A29 2.07451 0.00001 0.00005 -0.00010 -0.00005 2.07446 A30 2.11817 -0.00003 -0.00023 -0.00013 -0.00037 2.11780 A31 2.09051 0.00001 0.00018 0.00024 0.00042 2.09093 A32 2.13343 0.00002 0.00004 -0.00010 -0.00006 2.13337 A33 2.03002 -0.00005 0.00004 -0.00069 -0.00066 2.02937 A34 2.11973 0.00003 -0.00008 0.00079 0.00071 2.12045 A35 3.18445 -0.00023 -0.01375 0.00041 -0.01501 3.16944 A36 3.19156 -0.00015 -0.02608 -0.00409 -0.02883 3.16273 A37 3.16582 -0.00004 -0.00008 0.00247 0.00227 3.16810 A38 3.10633 0.00022 0.01284 -0.00699 0.00600 3.11232 D1 2.69528 -0.00009 0.00732 0.10739 0.11443 2.80971 D2 -0.43831 -0.00011 0.00439 0.10990 0.11402 -0.32429 D3 -0.55204 0.00028 0.02471 0.11377 0.13862 -0.41343 D4 2.59755 0.00025 0.02178 0.11629 0.13821 2.73576 D5 0.19702 -0.00011 -0.01094 -0.01233 -0.02331 0.17371 D6 -2.93207 -0.00006 -0.01637 -0.00001 -0.01645 -2.94852 D7 0.30015 -0.00002 -0.02737 0.00975 -0.01780 0.28235 D8 -2.85347 -0.00007 -0.02216 -0.00206 -0.02436 -2.87783 D9 2.90286 0.00001 -0.00436 0.10525 0.10097 3.00383 D10 -0.23369 0.00003 -0.00397 0.10456 0.10068 -0.13302 D11 -0.22641 0.00006 -0.00972 0.11741 0.10776 -0.11865 D12 2.92023 0.00008 -0.00932 0.11672 0.10746 3.02770 D13 -0.46416 0.00007 0.05132 0.00756 0.05965 -0.40451 D14 0.22147 0.00002 -0.05472 -0.00312 -0.05837 0.16310 D15 0.27597 -0.00013 0.01750 0.00167 0.01897 0.29494 D16 -0.54135 0.00010 0.02523 -0.00531 0.02026 -0.52109 D17 -3.13313 -0.00006 0.00165 -0.00213 -0.00049 -3.13362 D18 0.00776 0.00004 0.00139 -0.00119 0.00020 0.00796 D19 0.00353 -0.00008 0.00127 -0.00146 -0.00019 0.00334 D20 -3.13876 0.00002 0.00101 -0.00052 0.00049 -3.13827 D21 3.13623 0.00000 0.00071 0.00042 0.00113 3.13736 D22 -0.00533 0.00007 0.00126 0.00316 0.00442 -0.00091 D23 -0.00036 0.00002 0.00111 -0.00027 0.00084 0.00048 D24 3.14126 0.00009 0.00166 0.00247 0.00413 -3.13779 D25 -0.00402 0.00009 -0.00237 0.00181 -0.00056 -0.00458 D26 -3.13997 -0.00003 -0.00194 -0.00121 -0.00315 3.14007 D27 3.13830 -0.00002 -0.00210 0.00082 -0.00128 3.13702 D28 0.00235 -0.00013 -0.00167 -0.00220 -0.00387 -0.00152 D29 0.00133 -0.00003 0.00109 -0.00042 0.00067 0.00200 D30 -3.14095 -0.00002 0.00138 -0.00021 0.00117 -3.13978 D31 3.13719 0.00008 0.00066 0.00264 0.00330 3.14049 D32 -0.00509 0.00009 0.00095 0.00285 0.00380 -0.00129 D33 0.00163 -0.00003 0.00113 -0.00121 -0.00007 0.00156 D34 3.14037 0.00002 0.00164 0.00080 0.00243 -3.14039 D35 -3.13928 -0.00004 0.00084 -0.00141 -0.00057 -3.13985 D36 -0.00054 0.00001 0.00135 0.00059 0.00193 0.00139 D37 -0.00220 0.00003 -0.00231 0.00160 -0.00070 -0.00290 D38 3.13936 -0.00004 -0.00289 -0.00128 -0.00417 3.13519 D39 -3.14098 -0.00002 -0.00280 -0.00037 -0.00317 3.13904 D40 0.00058 -0.00009 -0.00338 -0.00325 -0.00663 -0.00605 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.279670 0.001800 NO RMS Displacement 0.076143 0.001200 NO Predicted change in Energy=-6.364924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:30:08 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 0.095474 0.042044 0.008602 2 47 0 0.056240 -0.197068 2.802639 3 47 0 1.876863 1.550054 1.607894 4 47 0 2.109332 0.921056 4.462092 5 47 0 -0.062103 -0.378698 5.626384 6 47 0 -2.158879 -1.386644 4.124929 7 47 0 -1.727154 -1.742400 1.247490 8 7 0 0.091304 0.181574 -2.317393 9 6 0 -0.670756 -0.679500 -3.044391 10 6 0 -0.704692 -0.647374 -4.448383 11 6 0 0.072299 0.312176 -5.125291 12 6 0 0.858625 1.205185 -4.372974 13 6 0 0.842846 1.107352 -2.971521 14 1 0 0.065115 0.362321 -6.210696 15 1 0 -1.255524 -1.398014 -2.478183 16 1 0 -1.325664 -1.353876 -4.989669 17 1 0 1.471477 1.960901 -4.854127 18 1 0 1.437122 1.770054 -2.350032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.804525 0.000000 3 Ag 2.829342 2.791866 0.000000 4 Ag 4.966071 2.866910 2.931915 0.000000 5 Ag 5.635719 2.832054 4.860857 2.785690 0.000000 6 Ag 4.905854 2.840826 5.589890 4.863824 2.768897 7 Ag 2.835675 2.826134 4.894801 5.669770 4.879220 8 N 2.330180 5.134134 4.524250 7.112010 7.964988 9 C 3.229319 5.911770 5.753697 8.163208 8.697314 10 C 4.580423 7.304733 6.940577 9.474981 10.098814 11 C 5.141047 7.944286 7.079871 9.820293 10.774687 12 C 4.597119 7.355241 6.076721 8.927676 10.165805 13 C 3.251858 5.971699 4.715529 7.543029 8.772186 14 H 6.227613 9.030682 8.113168 10.881150 11.860934 15 H 3.175384 5.572260 5.932873 8.054052 8.255136 16 H 5.380608 7.997996 7.887765 10.310689 10.735369 17 H 5.405694 8.079962 6.487746 9.395747 10.847428 18 H 3.217016 5.685633 3.988352 6.897659 8.395714 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931315 0.000000 8 N 7.001867 4.440366 0.000000 9 C 7.356202 4.545984 1.360408 0.000000 10 C 8.727134 5.889607 2.421132 1.404770 0.000000 11 C 9.665957 6.933372 2.810998 2.421921 1.408068 12 C 9.382818 6.853037 2.421152 2.766980 2.425205 13 C 8.098763 5.703160 1.360061 2.342892 2.766778 14 H 10.715884 7.954031 3.897584 3.413559 2.172058 15 H 6.664628 3.771163 2.082041 1.085729 2.179120 16 H 9.152662 6.262132 3.392118 2.160508 1.085238 17 H 10.247389 7.821470 3.392035 3.851756 3.421029 18 H 8.051154 5.940718 2.082201 3.305390 3.851546 11 12 13 14 15 11 C 0.000000 12 C 1.407747 0.000000 13 C 2.421730 1.404953 0.000000 14 H 1.086586 2.171934 3.413531 0.000000 15 H 3.419802 3.851818 3.305057 4.332958 0.000000 16 H 2.179088 3.420559 3.851364 2.523986 2.512853 17 H 2.179340 1.085450 2.160539 2.524598 4.935986 18 H 3.419095 2.178539 1.085627 4.332303 4.159738 16 17 18 16 H 0.000000 17 H 4.339368 0.000000 18 H 4.935546 2.511592 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 2.093353 -0.067849 0.008614 2 47 0 -0.709906 -0.001797 -0.043645 3 47 0 0.592349 -2.455191 0.238321 4 47 0 -2.291327 -2.380768 -0.286078 5 47 0 -3.540059 0.093057 -0.001605 6 47 0 -2.110431 2.436285 0.362039 7 47 0 0.744910 2.407483 -0.300386 8 7 0 4.423448 -0.058025 0.025916 9 6 0 5.096154 1.092220 -0.248155 10 6 0 6.499495 1.154213 -0.261124 11 6 0 7.234079 -0.012586 0.024571 12 6 0 6.538042 -1.202202 0.311099 13 6 0 5.133232 -1.185250 0.300391 14 1 0 8.320522 0.005048 0.023682 15 1 0 4.486835 1.966042 -0.457849 16 1 0 6.996349 2.092410 -0.486214 17 1 0 7.064707 -2.123863 0.537744 18 1 0 4.553674 -2.079143 0.509328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1920713 0.0873091 0.0606507 Leave Link 202 at Wed Jul 16 13:30:19 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 1827.2767058648 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 13:30:30 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= 4347 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 13:30:47 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:30:58 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= 0.7573 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= 10067.6882844386 Leave Link 401 at Wed Jul 16 13:31:18 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= -1268.84378770832 DIIS: error= 1.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84378770832 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.39D-02 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-02 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-02 MaxDP=7.58D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47029042589 Delta-E= 1.373497282426 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.43D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1268.84378770832 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.43D-01 EMaxC= 1.00D+00 BMatC= 8.25D+00 BMatP= 3.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.353D-02 Coeff: 0.996D+00 0.353D-02 Gap= -0.042 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.38D-04 MaxDP=3.24D-02 DE= 1.37D+00 OVMax= 9.92D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.86565118799 Delta-E= -1.395360762100 Rises=F Damp=F DIIS: error= 1.99D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86565118799 IErMin= 3 ErrMin= 1.99D-03 ErrMax= 1.99D-03 EMaxC= 1.00D+00 BMatC= 5.49D-04 BMatP= 3.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-01 0.267D-02 0.109D+01 Coeff: -0.963D-01 0.267D-02 0.109D+01 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=4.27D-03 DE=-1.40D+00 OVMax= 7.62D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86596194079 Delta-E= -0.000310752794 Rises=F Damp=F DIIS: error= 7.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86596194079 IErMin= 4 ErrMin= 7.72D-04 ErrMax= 7.72D-04 EMaxC= 1.00D+00 BMatC= 2.40D-04 BMatP= 5.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.155D-03 0.507D+00 0.542D+00 Coeff: -0.490D-01 0.155D-03 0.507D+00 0.542D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=3.98D-03 DE=-3.11D-04 OVMax= 3.18D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86599988431 Delta-E= -0.000037943523 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86599988431 IErMin= 5 ErrMin= 5.50D-04 ErrMax= 5.50D-04 EMaxC= 1.00D+00 BMatC= 9.50D-05 BMatP= 2.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01-0.427D-03 0.137D+00 0.391D+00 0.487D+00 Coeff: -0.148D-01-0.427D-03 0.137D+00 0.391D+00 0.487D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.59D-03 DE=-3.79D-05 OVMax= 1.70D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.86602420677 Delta-E= -0.000024322457 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86602420677 IErMin= 6 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D+00 BMatC= 4.22D-06 BMatP= 9.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02-0.327D-04 0.164D-01 0.129D+00 0.234D+00 0.623D+00 Coeff: -0.245D-02-0.327D-04 0.164D-01 0.129D+00 0.234D+00 0.623D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.70D-04 DE=-2.43D-05 OVMax= 7.30D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86602532481 Delta-E= -0.000001118046 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86602532481 IErMin= 7 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D+00 BMatC= 8.76D-07 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03 0.367D-04-0.800D-02 0.279D-01 0.760D-01 0.381D+00 Coeff-Com: 0.523D+00 Coeff: 0.385D-03 0.367D-04-0.800D-02 0.279D-01 0.760D-01 0.381D+00 Coeff: 0.523D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.23D-04 DE=-1.12D-06 OVMax= 4.03D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86602565150 Delta-E= -0.000000326686 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86602565150 IErMin= 8 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D+00 BMatC= 5.75D-08 BMatP= 8.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03 0.434D-05-0.586D-02-0.259D-03 0.128D-01 0.120D+00 Coeff-Com: 0.254D+00 0.620D+00 Coeff: 0.452D-03 0.434D-05-0.586D-02-0.259D-03 0.128D-01 0.120D+00 Coeff: 0.254D+00 0.620D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.98D-05 DE=-3.27D-07 OVMax= 1.93D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86602567291 Delta-E= -0.000000021411 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86602567291 IErMin= 9 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D+00 BMatC= 8.00D-09 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.901D-06-0.248D-02-0.329D-02-0.112D-02 0.273D-01 Coeff-Com: 0.909D-01 0.335D+00 0.553D+00 Coeff: 0.216D-03-0.901D-06-0.248D-02-0.329D-02-0.112D-02 0.273D-01 Coeff: 0.909D-01 0.335D+00 0.553D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=2.32D-05 DE=-2.14D-08 OVMax= 1.29D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86602567782 Delta-E= -0.000000004911 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86602567782 IErMin=10 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D+00 BMatC= 7.68D-10 BMatP= 8.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04 0.895D-07-0.206D-03-0.101D-02-0.173D-02-0.358D-02 Coeff-Com: 0.327D-02 0.363D-01 0.191D+00 0.776D+00 Coeff: 0.259D-04 0.895D-07-0.206D-03-0.101D-02-0.173D-02-0.358D-02 Coeff: 0.327D-02 0.363D-01 0.191D+00 0.776D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=1.67D-05 DE=-4.91D-09 OVMax= 1.27D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86602567974 Delta-E= -0.000000001916 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86602567974 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D+00 BMatC= 4.32D-10 BMatP= 7.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-04 0.149D-07 0.113D-02 0.101D-02-0.704D-03-0.168D-01 Coeff-Com: -0.440D-01-0.138D+00-0.141D+00 0.529D+00 0.809D+00 Coeff: -0.922D-04 0.149D-07 0.113D-02 0.101D-02-0.704D-03-0.168D-01 Coeff: -0.440D-01-0.138D+00-0.141D+00 0.529D+00 0.809D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=2.27D-05 DE=-1.92D-09 OVMax= 1.45D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86602568105 Delta-E= -0.000000001315 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86602568105 IErMin=12 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D+00 BMatC= 6.30D-11 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04-0.675D-07 0.391D-03 0.469D-03 0.831D-04-0.461D-02 Coeff-Com: -0.141D-01-0.497D-01-0.818D-01 0.252D-01 0.257D+00 0.867D+00 Coeff: -0.339D-04-0.675D-07 0.391D-03 0.469D-03 0.831D-04-0.461D-02 Coeff: -0.141D-01-0.497D-01-0.818D-01 0.252D-01 0.257D+00 0.867D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=8.29D-06 DE=-1.31D-09 OVMax= 6.73D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86602568134 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86602568134 IErMin=13 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D+00 BMatC= 5.78D-11 BMatP= 6.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04 0.627D-07-0.211D-03-0.998D-04 0.395D-03 0.415D-02 Coeff-Com: 0.934D-02 0.231D-01 0.144D-02-0.224D+00-0.167D+00 0.720D+00 Coeff-Com: 0.633D+00 Coeff: 0.156D-04 0.627D-07-0.211D-03-0.998D-04 0.395D-03 0.415D-02 Coeff: 0.934D-02 0.231D-01 0.144D-02-0.224D+00-0.167D+00 0.720D+00 Coeff: 0.633D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=7.68D-06 DE=-2.86D-10 OVMax= 4.72D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86602568145 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86602568145 IErMin=14 ErrMin= 9.68D-08 ErrMax= 9.68D-08 EMaxC= 1.00D+00 BMatC= 4.29D-12 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.923D-08-0.137D-03-0.106D-03 0.116D-03 0.216D-02 Coeff-Com: 0.564D-02 0.161D-01 0.161D-01-0.875D-01-0.107D+00 0.112D+00 Coeff-Com: 0.229D+00 0.813D+00 Coeff: 0.109D-04-0.923D-08-0.137D-03-0.106D-03 0.116D-03 0.216D-02 Coeff: 0.564D-02 0.161D-01 0.161D-01-0.875D-01-0.107D+00 0.112D+00 Coeff: 0.229D+00 0.813D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=1.87D-06 DE=-1.11D-10 OVMax= 1.56D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86602568145 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86602568145 IErMin=15 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D+00 BMatC= 2.08D-12 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-05-0.428D-07-0.218D-04-0.375D-04-0.560D-04 0.760D-04 Coeff-Com: 0.648D-03 0.329D-02 0.101D-01 0.176D-01-0.144D-01-0.163D+00 Coeff-Com: -0.522D-01 0.526D+00 0.672D+00 Coeff: 0.217D-05-0.428D-07-0.218D-04-0.375D-04-0.560D-04 0.760D-04 Coeff: 0.648D-03 0.329D-02 0.101D-01 0.176D-01-0.144D-01-0.163D+00 Coeff: -0.522D-01 0.526D+00 0.672D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=9.92D-07 DE= 2.73D-12 OVMax= 6.57D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86602568146 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86602568146 IErMin=16 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D+00 BMatC= 4.24D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-06 0.705D-08 0.132D-04-0.461D-05-0.599D-04-0.364D-03 Coeff-Com: -0.726D-03-0.116D-02 0.315D-02 0.299D-01 0.113D-01-0.130D+00 Coeff-Com: -0.760D-01 0.180D+00 0.398D+00 0.586D+00 Coeff: -0.756D-06 0.705D-08 0.132D-04-0.461D-05-0.599D-04-0.364D-03 Coeff: -0.726D-03-0.116D-02 0.315D-02 0.299D-01 0.113D-01-0.130D+00 Coeff: -0.760D-01 0.180D+00 0.398D+00 0.586D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=2.54D-07 DE=-1.09D-11 OVMax= 1.79D-06 SCF Done: E(UB+HF-LYP) = -1268.86602568 A.U. after 16 cycles Convg = 0.6899D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245687750824D+02 PE=-6.424199974855D+03 EE= 2.703488468226D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 13:35:31 2008, MaxMem= 1009254400 cpu: 955.3 (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= 18259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:35:53 2008, MaxMem= 1009254400 cpu: 43.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:36:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 13:37:17 2008, MaxMem= 1009254400 cpu: 248.9 (Enter /share/apps//g03/l716.exe) Dipole = 3.28578821D+00-2.55238316D-02 3.82808954D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000251965 0.000088997 0.000298253 2 47 -0.000497872 -0.000064692 0.000321494 3 47 0.000232412 0.000168845 -0.000683141 4 47 -0.000502643 -0.000448305 0.000042945 5 47 0.000455894 0.000401511 0.000077437 6 47 -0.000205022 -0.000400374 -0.000041736 7 47 0.000369551 0.000371834 0.000077863 8 7 -0.000247437 -0.000123956 -0.000144515 9 6 0.000151790 -0.000045568 -0.000056743 10 6 0.000061981 0.000488577 -0.000138684 11 6 -0.000089164 -0.000167120 0.000116659 12 6 -0.000071120 -0.000034756 -0.000025432 13 6 0.000172944 -0.000117272 0.000283091 14 1 0.000000876 0.000016651 -0.000003844 15 1 0.000020720 -0.000033528 -0.000090197 16 1 -0.000070483 -0.000144273 -0.000015966 17 1 0.000060010 -0.000046209 0.000005077 18 1 -0.000094403 0.000089639 -0.000022561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683141 RMS 0.000235997 Leave Link 716 at Wed Jul 16 13:37:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000648262 RMS 0.000151408 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 24 25 26 Trust test= 1.19D+00 RLast= 3.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00166 0.00337 0.01240 0.01417 Eigenvalues --- 0.01810 0.01956 0.02029 0.02172 0.02220 Eigenvalues --- 0.02355 0.02380 0.03021 0.03343 0.05043 Eigenvalues --- 0.05861 0.06300 0.07137 0.07914 0.08600 Eigenvalues --- 0.09157 0.09392 0.09598 0.10207 0.10901 Eigenvalues --- 0.12202 0.12623 0.15989 0.16011 0.16040 Eigenvalues --- 0.16196 0.16574 0.21576 0.22087 0.22955 Eigenvalues --- 0.23454 0.25150 0.31154 0.35015 0.35191 Eigenvalues --- 0.35351 0.35970 0.36387 0.42788 0.43526 Eigenvalues --- 0.47119 0.50241 0.524861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.36821431D-05. Quartic linear search produced a step of 0.35928. Iteration 1 RMS(Cart)= 0.01887914 RMS(Int)= 0.00044399 Iteration 2 RMS(Cart)= 0.00028789 RMS(Int)= 0.00022589 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29978 0.00006 0.00071 0.00389 0.00454 5.30432 R2 5.34668 -0.00032 -0.00051 -0.00485 -0.00516 5.34152 R3 5.35865 -0.00013 -0.00178 -0.00590 -0.00755 5.35110 R4 4.40340 0.00009 -0.00122 0.00065 -0.00057 4.40283 R5 5.27586 0.00047 -0.00233 0.00693 0.00444 5.28030 R6 5.41767 -0.00036 -0.00024 -0.00434 -0.00519 5.41248 R7 5.35181 0.00001 0.00509 0.00563 0.01067 5.36247 R8 5.36838 0.00007 -0.00148 0.00579 0.00428 5.37266 R9 5.34062 -0.00036 -0.00154 -0.00476 -0.00663 5.33399 R10 5.54052 0.00020 -0.00215 -0.00023 -0.00204 5.53847 R11 5.26419 -0.00030 -0.00541 -0.00927 -0.01433 5.24986 R12 5.23246 0.00029 -0.00304 0.00050 -0.00249 5.22997 R13 5.53938 0.00006 -0.00034 -0.00151 -0.00169 5.53770 R14 2.57080 0.00003 -0.00018 -0.00021 -0.00039 2.57041 R15 2.57014 -0.00011 0.00018 0.00010 0.00028 2.57042 R16 2.65463 0.00006 0.00020 0.00008 0.00028 2.65491 R17 2.05173 -0.00004 0.00004 -0.00017 -0.00013 2.05160 R18 2.66086 -0.00025 -0.00012 -0.00051 -0.00063 2.66023 R19 2.05080 0.00014 0.00001 0.00026 0.00027 2.05107 R20 2.66026 -0.00005 0.00014 -0.00003 0.00011 2.66037 R21 2.05335 0.00000 0.00001 -0.00001 0.00000 2.05335 R22 2.65498 0.00001 -0.00027 -0.00006 -0.00033 2.65465 R23 2.05120 0.00000 -0.00002 0.00003 0.00002 2.05122 R24 2.05154 -0.00001 -0.00005 -0.00005 -0.00010 2.05144 A1 2.08648 0.00006 -0.00075 0.00081 -0.00010 2.08638 A2 2.13347 -0.00024 0.00104 -0.00342 -0.00228 2.13119 A3 2.06308 0.00018 -0.00032 0.00266 0.00238 2.06546 A4 2.13341 -0.00010 0.00075 -0.00111 -0.00027 2.13313 A5 2.10636 0.00008 0.00287 0.00557 0.00773 2.11409 A6 2.08756 0.00003 0.00224 0.00237 0.00368 2.09124 A7 2.89487 0.00023 0.01240 0.02545 0.03758 2.93244 A8 2.11555 -0.00012 -0.00024 -0.00345 -0.00358 2.11198 A9 2.04013 0.00003 -0.00282 -0.00294 -0.00562 2.03451 A10 2.96068 -0.00012 0.00114 0.00710 0.00801 2.96869 A11 2.07970 0.00010 -0.00124 0.00148 0.00026 2.07996 A12 2.07813 -0.00015 0.00168 0.00038 0.00178 2.07990 A13 2.03216 0.00020 0.00516 0.00885 0.01301 2.04516 A14 2.13352 -0.00006 -0.00079 0.00024 -0.00077 2.13275 A15 2.05436 -0.00012 0.00093 0.00203 0.00279 2.05716 A16 2.03438 0.00014 0.00304 0.01026 0.01258 2.04696 A17 2.09040 0.00065 -0.00059 0.00293 0.00234 2.09274 A18 2.11748 -0.00061 0.00054 -0.00260 -0.00205 2.11543 A19 2.07529 -0.00004 0.00005 -0.00033 -0.00028 2.07501 A20 2.13313 -0.00003 0.00000 0.00013 0.00013 2.13326 A21 2.02850 0.00010 -0.00005 0.00056 0.00051 2.02901 A22 2.12156 -0.00007 0.00004 -0.00069 -0.00064 2.12092 A23 2.07456 0.00005 -0.00011 0.00021 0.00010 2.07466 A24 2.09143 -0.00009 -0.00009 -0.00049 -0.00058 2.09085 A25 2.11719 0.00004 0.00020 0.00028 0.00048 2.11767 A26 2.07557 -0.00002 0.00010 -0.00023 -0.00013 2.07543 A27 2.10367 0.00002 0.00014 0.00028 0.00042 2.10409 A28 2.10395 -0.00001 -0.00023 -0.00005 -0.00028 2.10366 A29 2.07446 0.00003 -0.00002 0.00012 0.00010 2.07456 A30 2.11780 -0.00001 -0.00013 -0.00014 -0.00027 2.11753 A31 2.09093 -0.00003 0.00015 0.00002 0.00017 2.09110 A32 2.13337 0.00000 -0.00002 0.00010 0.00008 2.13345 A33 2.02937 0.00003 -0.00024 0.00033 0.00010 2.02946 A34 2.12045 -0.00003 0.00026 -0.00043 -0.00018 2.12027 A35 3.16944 -0.00016 -0.00539 -0.00935 -0.01539 3.15405 A36 3.16273 -0.00003 -0.01036 -0.00897 -0.01870 3.14403 A37 3.16810 -0.00009 0.00082 -0.00094 -0.00016 3.16794 A38 3.11232 0.00018 0.00215 0.00827 0.01054 3.12286 D1 2.80971 -0.00007 0.04111 -0.02138 0.01960 2.82931 D2 -0.32429 -0.00010 0.04097 -0.02553 0.01529 -0.30900 D3 -0.41343 0.00016 0.04980 -0.00317 0.04674 -0.36669 D4 2.73576 0.00014 0.04966 -0.00731 0.04243 2.77819 D5 0.17371 -0.00010 -0.00838 -0.00938 -0.01778 0.15593 D6 -2.94852 -0.00006 -0.00591 -0.01227 -0.01820 -2.96672 D7 0.28235 0.00001 -0.00639 -0.02432 -0.03082 0.25154 D8 -2.87783 -0.00003 -0.00875 -0.02161 -0.03047 -2.90829 D9 3.00383 -0.00002 0.03628 -0.03054 0.00575 3.00958 D10 -0.13302 -0.00002 0.03617 -0.03209 0.00410 -0.12892 D11 -0.11865 0.00002 0.03872 -0.03338 0.00537 -0.11328 D12 3.02770 0.00003 0.03861 -0.03493 0.00371 3.03141 D13 -0.40451 0.00003 0.02143 0.02974 0.05152 -0.35298 D14 0.16310 0.00011 -0.02097 -0.01547 -0.03665 0.12645 D15 0.29494 -0.00021 0.00681 -0.01892 -0.01218 0.28276 D16 -0.52109 0.00014 0.00728 0.03865 0.04613 -0.47496 D17 -3.13362 -0.00007 -0.00017 -0.00290 -0.00307 -3.13670 D18 0.00796 -0.00002 0.00007 -0.00210 -0.00202 0.00594 D19 0.00334 -0.00008 -0.00007 -0.00139 -0.00146 0.00187 D20 -3.13827 -0.00003 0.00018 -0.00058 -0.00041 -3.13868 D21 3.13736 0.00001 0.00040 0.00287 0.00327 3.14063 D22 -0.00091 -0.00004 0.00159 0.00010 0.00169 0.00078 D23 0.00048 0.00001 0.00030 0.00132 0.00163 0.00210 D24 -3.13779 -0.00003 0.00148 -0.00145 0.00004 -3.13775 D25 -0.00458 0.00009 -0.00020 0.00085 0.00065 -0.00394 D26 3.14007 0.00002 -0.00113 0.00047 -0.00066 3.13940 D27 3.13702 0.00004 -0.00046 0.00000 -0.00046 3.13656 D28 -0.00152 -0.00003 -0.00139 -0.00038 -0.00177 -0.00329 D29 0.00200 -0.00004 0.00024 -0.00021 0.00003 0.00204 D30 -3.13978 -0.00004 0.00042 -0.00011 0.00031 -3.13947 D31 3.14049 0.00003 0.00119 0.00017 0.00136 -3.14133 D32 -0.00129 0.00003 0.00136 0.00027 0.00164 0.00034 D33 0.00156 -0.00002 -0.00003 0.00015 0.00012 0.00168 D34 -3.14039 -0.00001 0.00087 -0.00101 -0.00013 -3.14052 D35 -3.13985 -0.00002 -0.00021 0.00005 -0.00016 -3.14000 D36 0.00139 -0.00001 0.00069 -0.00110 -0.00041 0.00098 D37 -0.00290 0.00004 -0.00025 -0.00071 -0.00097 -0.00387 D38 3.13519 0.00008 -0.00150 0.00220 0.00070 3.13589 D39 3.13904 0.00003 -0.00114 0.00042 -0.00072 3.13832 D40 -0.00605 0.00008 -0.00238 0.00333 0.00095 -0.00511 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.094015 0.001800 NO RMS Displacement 0.018854 0.001200 NO Predicted change in Energy=-2.796188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:37:39 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 0.090998 0.043758 0.006973 2 47 0 0.041242 -0.178221 2.804665 3 47 0 1.877608 1.548397 1.598767 4 47 0 2.078104 0.963126 4.463562 5 47 0 -0.044298 -0.395674 5.632727 6 47 0 -2.130120 -1.436394 4.140836 7 47 0 -1.736671 -1.725300 1.251354 8 7 0 0.090483 0.178645 -2.318997 9 6 0 -0.678348 -0.674688 -3.047604 10 6 0 -0.711350 -0.640292 -4.451715 11 6 0 0.074461 0.312778 -5.126897 12 6 0 0.868625 1.197497 -4.372911 13 6 0 0.851513 1.097819 -2.971777 14 1 0 0.068238 0.364950 -6.212213 15 1 0 -1.270461 -1.388548 -2.483276 16 1 0 -1.337847 -1.341473 -4.993835 17 1 0 1.488604 1.948089 -4.852972 18 1 0 1.451143 1.754676 -2.349320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.806926 0.000000 3 Ag 2.826610 2.794216 0.000000 4 Ag 4.965381 2.864161 2.930834 0.000000 5 Ag 5.644512 2.837699 4.872983 2.778106 0.000000 6 Ag 4.920675 2.843091 5.606512 4.854997 2.767578 7 Ag 2.831682 2.822624 4.888845 5.665547 4.881441 8 N 2.329878 5.136311 4.518728 7.111198 7.973576 9 C 3.230866 5.917207 5.750112 8.166889 8.707928 10 C 4.581658 7.309922 6.935517 9.478089 10.109440 11 C 5.140940 7.946814 7.071962 9.819085 10.783576 12 C 4.595563 7.354914 6.066475 8.921940 10.172728 13 C 3.249981 5.970938 4.705928 7.537037 8.778979 14 H 6.227516 9.033264 8.104676 10.879777 11.869870 15 H 3.179058 5.581019 5.932879 8.062370 8.267937 16 H 5.382243 8.004477 7.883711 10.316116 10.746703 17 H 5.403595 8.078085 6.475802 9.386983 10.853243 18 H 3.213931 5.682207 3.976407 6.887306 8.400798 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.930423 0.000000 8 N 7.019179 4.439696 0.000000 9 C 7.373026 4.550260 1.360202 0.000000 10 C 8.745206 5.895211 2.421174 1.404920 0.000000 11 C 9.685590 6.936573 2.811148 2.421832 1.407733 12 C 9.402858 6.852931 2.421183 2.766702 2.424871 13 C 8.117982 5.701187 1.360209 2.342650 2.766549 14 H 10.736072 7.958119 3.897735 3.413647 2.172008 15 H 6.679833 3.778652 2.082127 1.085661 2.178818 16 H 9.169456 6.269670 3.391998 2.160407 1.085379 17 H 10.268324 7.820420 3.392153 3.851493 3.420603 18 H 8.070347 5.936096 2.082351 3.305169 3.851274 11 12 13 14 15 11 C 0.000000 12 C 1.407807 0.000000 13 C 2.421703 1.404779 0.000000 14 H 1.086587 2.171816 3.413363 0.000000 15 H 3.419365 3.851498 3.305061 4.332648 0.000000 16 H 2.179189 3.420590 3.851255 2.524559 2.511905 17 H 2.179238 1.085459 2.160495 2.524145 4.935691 18 H 3.418955 2.178232 1.085573 4.331940 4.159919 16 17 18 16 H 0.000000 17 H 4.339342 0.000000 18 H 4.935389 2.511391 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 -2.097319 0.061480 0.007297 2 47 0 0.708848 0.002500 -0.020651 3 47 0 -0.608667 2.455501 0.212972 4 47 0 2.284065 2.383330 -0.252516 5 47 0 3.545310 -0.081246 -0.022290 6 47 0 2.131246 -2.434585 0.326570 7 47 0 -0.738961 -2.408289 -0.263855 8 7 0 -4.427138 0.047327 0.015787 9 6 0 -5.099222 -1.107369 -0.239418 10 6 0 -6.502678 -1.170164 -0.252420 11 6 0 -7.237898 0.000780 0.012256 12 6 0 -6.542492 1.195526 0.278547 13 6 0 -5.137840 1.179100 0.269089 14 1 0 -8.324339 -0.017041 0.011170 15 1 0 -4.490002 -1.984878 -0.433038 16 1 0 -6.998487 -2.112474 -0.462830 17 1 0 -7.069934 2.120689 0.488546 18 1 0 -4.559053 2.076694 0.463507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926195 0.0871985 0.0605243 Leave Link 202 at Wed Jul 16 13:37:50 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 1827.2189213320 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 13:38:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4345 LenP2D= 18258. 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 13:38:18 2008, MaxMem= 1009254400 cpu: 24.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:38:29 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= 0.7775 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= 10067.7143500564 Leave Link 401 at Wed Jul 16 13:38:49 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= -1260.57077168730 DIIS: error= 1.69D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.57077168730 IErMin= 1 ErrMin= 1.69D-01 ErrMax= 1.69D-01 EMaxC= 1.00D-01 BMatC= 1.17D+01 BMatP= 1.17D+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=3.08D-02 MaxDP=7.58D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47011586401 Delta-E= -6.899344176711 Rises=F Damp=F DIIS: error= 1.44D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47011586401 IErMin= 2 ErrMin= 1.44D-01 ErrMax= 1.44D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.17D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.406D+00 0.594D+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=2.09D-02 MaxDP=6.29D-01 DE=-6.90D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.54525901956 Delta-E= 6.924856844447 Rises=F Damp=F DIIS: error= 1.08D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47011586401 IErMin= 3 ErrMin= 1.08D-01 ErrMax= 1.08D-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= -0.032 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.75D-01 DE= 6.92D+00 OVMax= 9.91D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13014657574 Delta-E= -7.584887556181 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13014657574 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: 0.615D-01 0.309D+00 0.762D-01 0.553D+00 Coeff-En: 0.000D+00 0.265D+00 0.221D-01 0.713D+00 Coeff: 0.293D-01 0.286D+00 0.479D-01 0.637D+00 Gap= -0.159 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-02 MaxDP=2.80D-01 DE=-7.58D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.76436489987 Delta-E= 0.365781675868 Rises=F Damp=F DIIS: error= 5.68D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13014657574 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 5.68D-02 EMaxC= 1.00D-01 BMatC= 2.84D+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 0.584D+00 0.416D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.584D+00 0.416D+00 Gap= -0.009 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.18D-03 MaxDP=3.95D-01 DE= 3.66D-01 OVMax= 9.21D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44253649255 Delta-E= -0.678171592679 Rises=F Damp=F DIIS: error= 5.63D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44253649255 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 5.63D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.592D-02 0.235D-01-0.943D-02 0.351D+00 0.288D+00 0.341D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.224D+00 0.287D+00 0.488D+00 Coeff: 0.258D-02 0.102D-01-0.412D-02 0.280D+00 0.288D+00 0.424D+00 Gap= -0.082 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.39D-03 MaxDP=3.64D-01 DE=-6.78D-01 OVMax= 9.93D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81255048335 Delta-E= -0.370013990801 Rises=F Damp=F DIIS: error= 1.66D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81255048335 IErMin= 7 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 Coeff-Com: 0.170D-03 0.195D-02-0.772D-02 0.483D-01-0.198D-01 0.234D+00 Coeff-Com: 0.743D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.135D+00 Coeff-En: 0.865D+00 Coeff: 0.141D-03 0.163D-02-0.644D-02 0.403D-01-0.165D-01 0.218D+00 Coeff: 0.763D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.66D-02 DE=-3.70D-01 OVMax= 8.09D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85797813780 Delta-E= -0.045427654446 Rises=F Damp=F DIIS: error= 3.51D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85797813780 IErMin= 8 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 1.52D-01 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.957D-03 0.427D-02-0.728D-02 0.272D-01-0.285D-01 0.108D+00 Coeff-Com: 0.373D+00 0.522D+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: 0.923D-03 0.412D-02-0.703D-02 0.262D-01-0.275D-01 0.105D+00 Coeff: 0.360D+00 0.539D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.97D-04 MaxDP=1.64D-02 DE=-4.54D-02 OVMax= 2.80D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86328927637 Delta-E= -0.005311138567 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86328927637 IErMin= 8 ErrMin= 3.51D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 6.76D-03 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.179D-04 0.397D-03-0.148D-02 0.217D-01 0.327D-02 0.436D-02 Coeff-Com: -0.174D+00 0.211D+00 0.935D+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: 0.173D-04 0.384D-03-0.143D-02 0.209D-01 0.316D-02 0.421D-02 Coeff: -0.168D+00 0.204D+00 0.937D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.46D-04 MaxDP=1.23D-02 DE=-5.31D-03 OVMax= 3.00D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86583452565 Delta-E= -0.002545249279 Rises=F Damp=F DIIS: error= 9.39D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86583452565 IErMin=10 ErrMin= 9.39D-04 ErrMax= 9.39D-04 EMaxC= 1.00D-01 BMatC= 5.45D-04 BMatP= 6.76D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.39D-03 Coeff-Com: 0.807D-04-0.196D-03 0.218D-05 0.953D-02 0.474D-02-0.644D-02 Coeff-Com: -0.132D+00 0.702D-01 0.539D+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: 0.800D-04-0.194D-03 0.216D-05 0.944D-02 0.470D-02-0.638D-02 Coeff: -0.131D+00 0.695D-01 0.534D+00 0.520D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=6.06D-03 DE=-2.55D-03 OVMax= 5.36D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86601050481 Delta-E= -0.000175979168 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86601050481 IErMin=11 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.95D-05 BMatP= 5.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.437D-04-0.112D-03 0.348D-03-0.642D-03 0.663D-03-0.667D-03 Coeff-Com: -0.124D-01-0.739D-02 0.562D-01 0.210D+00 0.754D+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: -0.435D-04-0.111D-03 0.346D-03-0.639D-03 0.660D-03-0.664D-03 Coeff: -0.124D-01-0.735D-02 0.560D-01 0.209D+00 0.755D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=3.03D-03 DE=-1.76D-04 OVMax= 2.66D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86604266644 Delta-E= -0.000032161626 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86604266644 IErMin=12 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 5.95D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.338D-04 0.245D-04 0.827D-04-0.155D-02-0.276D-03-0.212D-03 Coeff-Com: 0.136D-01-0.120D-01-0.453D-01-0.954D-02 0.247D+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: 0.337D-04 0.244D-04 0.823D-04-0.155D-02-0.275D-03-0.211D-03 Coeff: 0.135D-01-0.120D-01-0.451D-01-0.950D-02 0.246D+00 0.809D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=1.67D-03 DE=-3.22D-05 OVMax= 2.69D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86605608341 Delta-E= -0.000013416975 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86605608341 IErMin=13 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.122D-05 0.716D-04-0.953D-04-0.521D-03-0.257D-03-0.417D-03 Coeff-Com: 0.889D-02-0.295D-02-0.354D-01-0.545D-01-0.124D+00 0.459D+00 Coeff-Com: 0.750D+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: 0.122D-05 0.714D-04-0.950D-04-0.520D-03-0.256D-03-0.415D-03 Coeff: 0.887D-02-0.294D-02-0.353D-01-0.543D-01-0.124D+00 0.457D+00 Coeff: 0.751D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.29D-03 DE=-1.34D-05 OVMax= 1.56D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86606289750 Delta-E= -0.000006814087 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86606289750 IErMin=14 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 6.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.106D-04-0.509D-05-0.214D-04 0.165D-03-0.204D-04-0.218D-03 Coeff-Com: -0.128D-02 0.268D-02-0.208D-02-0.133D-01-0.136D+00-0.117D+00 Coeff-Com: 0.313D+00 0.954D+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: -0.106D-04-0.508D-05-0.213D-04 0.164D-03-0.204D-04-0.218D-03 Coeff: -0.128D-02 0.268D-02-0.207D-02-0.133D-01-0.136D+00-0.116D+00 Coeff: 0.312D+00 0.954D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=9.86D-04 DE=-6.81D-06 OVMax= 1.52D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86606556238 Delta-E= -0.000002664877 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86606556238 IErMin=15 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.195D-05 0.177D-04 0.155D-03 0.455D-04-0.119D-03 Coeff-Com: -0.239D-02 0.855D-03 0.696D-02 0.659D-02-0.930D-02-0.163D+00 Coeff-Com: -0.768D-01 0.330D+00 0.908D+00 Coeff: 0.299D-05-0.195D-05 0.177D-04 0.155D-03 0.455D-04-0.119D-03 Coeff: -0.239D-02 0.855D-03 0.696D-02 0.659D-02-0.930D-02-0.163D+00 Coeff: -0.768D-01 0.330D+00 0.908D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=4.40D-04 DE=-2.66D-06 OVMax= 7.25D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86606626903 Delta-E= -0.000000706653 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86606626903 IErMin=16 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-05 0.273D-05-0.228D-05 0.128D-04 0.518D-04-0.112D-03 Coeff-Com: -0.862D-03-0.135D-03 0.410D-02 0.711D-02 0.287D-01-0.181D-01 Coeff-Com: -0.115D+00-0.139D+00 0.297D+00 0.936D+00 Coeff: 0.327D-05 0.273D-05-0.228D-05 0.128D-04 0.518D-04-0.112D-03 Coeff: -0.862D-03-0.135D-03 0.410D-02 0.711D-02 0.287D-01-0.181D-01 Coeff: -0.115D+00-0.139D+00 0.297D+00 0.936D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=2.61D-04 DE=-7.07D-07 OVMax= 3.10D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86606639192 Delta-E= -0.000000122884 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86606639192 IErMin=17 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05 0.137D-05-0.749D-05-0.374D-04 0.304D-04-0.703D-04 Coeff-Com: -0.728D-04-0.140D-03 0.164D-02 0.365D-02 0.228D-01 0.278D-01 Coeff-Com: -0.644D-01-0.190D+00-0.175D-01 0.700D+00 0.516D+00 Coeff: 0.161D-05 0.137D-05-0.749D-05-0.374D-04 0.304D-04-0.703D-04 Coeff: -0.728D-04-0.140D-03 0.164D-02 0.365D-02 0.228D-01 0.278D-01 Coeff: -0.644D-01-0.190D+00-0.175D-01 0.700D+00 0.516D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.03D-04 DE=-1.23D-07 OVMax= 1.64D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86606644809 Delta-E= -0.000000056179 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86606644809 IErMin=18 ErrMin= 4.35D-06 ErrMax= 4.35D-06 EMaxC= 1.00D-01 BMatC= 9.21D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-07-0.355D-06-0.400D-06-0.227D-04-0.169D-05-0.849D-05 Coeff-Com: 0.139D-03 0.132D-03 0.261D-03-0.392D-03 0.280D-02 0.145D-01 Coeff-Com: 0.864D-03-0.563D-01-0.736D-01 0.117D+00 0.223D+00 0.772D+00 Coeff: -0.804D-07-0.355D-06-0.400D-06-0.227D-04-0.169D-05-0.849D-05 Coeff: 0.139D-03 0.132D-03 0.261D-03-0.392D-03 0.280D-02 0.145D-01 Coeff: 0.864D-03-0.563D-01-0.736D-01 0.117D+00 0.223D+00 0.772D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=4.01D-05 DE=-5.62D-08 OVMax= 5.56D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86606645400 Delta-E= -0.000000005907 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86606645400 IErMin=19 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 9.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-06-0.354D-06 0.147D-05-0.599D-05-0.548D-05 0.241D-05 Coeff-Com: 0.719D-04 0.112D-03 0.169D-04-0.776D-03-0.209D-02 0.424D-02 Coeff-Com: 0.107D-01-0.352D-02-0.425D-01-0.385D-01 0.462D-01 0.437D+00 Coeff-Com: 0.589D+00 Coeff: -0.272D-06-0.354D-06 0.147D-05-0.599D-05-0.548D-05 0.241D-05 Coeff: 0.719D-04 0.112D-03 0.169D-04-0.776D-03-0.209D-02 0.424D-02 Coeff: 0.107D-01-0.352D-02-0.425D-01-0.385D-01 0.462D-01 0.437D+00 Coeff: 0.589D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.30D-05 DE=-5.91D-09 OVMax= 1.49D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86606645472 Delta-E= -0.000000000718 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86606645472 IErMin=20 ErrMin= 9.10D-07 ErrMax= 9.10D-07 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-07-0.233D-07 0.195D-06 0.186D-05-0.388D-06-0.197D-05 Coeff-Com: -0.605D-05 0.139D-04 0.686D-06-0.660D-04-0.913D-03-0.129D-02 Coeff-Com: 0.261D-02 0.829D-02-0.310D-02-0.308D-01-0.192D-01 0.334D-01 Coeff-Com: 0.242D+00 0.769D+00 Coeff: -0.616D-07-0.233D-07 0.195D-06 0.186D-05-0.388D-06-0.197D-05 Coeff: -0.605D-05 0.139D-04 0.686D-06-0.660D-04-0.913D-03-0.129D-02 Coeff: 0.261D-02 0.829D-02-0.310D-02-0.308D-01-0.192D-01 0.334D-01 Coeff: 0.242D+00 0.769D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=3.94D-06 DE=-7.18D-10 OVMax= 8.16D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86606645480 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86606645480 IErMin=20 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-07 0.572D-07 0.691D-06 0.464D-07-0.606D-06-0.439D-05 Coeff-Com: -0.756D-05-0.259D-04 0.153D-04-0.138D-03-0.897D-03 0.432D-04 Coeff-Com: 0.314D-02 0.398D-02-0.727D-02-0.116D-01-0.406D-01 0.252D-03 Coeff-Com: 0.296D+00 0.757D+00 Coeff: 0.192D-07 0.572D-07 0.691D-06 0.464D-07-0.606D-06-0.439D-05 Coeff: -0.756D-05-0.259D-04 0.153D-04-0.138D-03-0.897D-03 0.432D-04 Coeff: 0.314D-02 0.398D-02-0.727D-02-0.116D-01-0.406D-01 0.252D-03 Coeff: 0.296D+00 0.757D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=1.37D-06 DE=-8.46D-11 OVMax= 3.60D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86606645483 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86606645483 IErMin=20 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 4.25D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-08 0.176D-06 0.511D-07 0.244D-06-0.269D-05-0.593D-05 Coeff-Com: -0.513D-05 0.219D-04 0.492D-04-0.176D-03-0.388D-03 0.195D-03 Coeff-Com: 0.216D-02 0.108D-02-0.268D-02-0.234D-01-0.300D-01 0.425D-01 Coeff-Com: 0.369D+00 0.642D+00 Coeff: 0.169D-08 0.176D-06 0.511D-07 0.244D-06-0.269D-05-0.593D-05 Coeff: -0.513D-05 0.219D-04 0.492D-04-0.176D-03-0.388D-03 0.195D-03 Coeff: 0.216D-02 0.108D-02-0.268D-02-0.234D-01-0.300D-01 0.425D-01 Coeff: 0.369D+00 0.642D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.48D-07 DE=-2.91D-11 OVMax= 1.22D-06 Cycle 23 Pass 1 IDiag 1: E= -1268.86606645483 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86606645483 IErMin=20 ErrMin= 4.91D-08 ErrMax= 4.91D-08 EMaxC= 1.00D-01 BMatC= 8.98D-13 BMatP= 4.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-07 0.342D-07 0.204D-06-0.554D-06-0.304D-05-0.650D-06 Coeff-Com: 0.131D-04 0.642D-04 0.602D-04-0.277D-03-0.442D-03 0.613D-03 Coeff-Com: 0.194D-02 0.475D-03-0.646D-02-0.170D-01-0.324D-01 0.850D-01 Coeff-Com: 0.378D+00 0.590D+00 Coeff: -0.756D-07 0.342D-07 0.204D-06-0.554D-06-0.304D-05-0.650D-06 Coeff: 0.131D-04 0.642D-04 0.602D-04-0.277D-03-0.442D-03 0.613D-03 Coeff: 0.194D-02 0.475D-03-0.646D-02-0.170D-01-0.324D-01 0.850D-01 Coeff: 0.378D+00 0.590D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=1.81D-07 DE=-4.55D-13 OVMax= 6.60D-07 SCF Done: E(UB+HF-LYP) = -1268.86606645 A.U. after 23 cycles Convg = 0.5504D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245695701702D+02 PE=-6.424077145508D+03 EE= 2.703422587551D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 13:44:30 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= 4345 LenP2D= 18258. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:44:52 2008, MaxMem= 1009254400 cpu: 43.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 13:45:03 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 13:46:16 2008, MaxMem= 1009254400 cpu: 248.2 (Enter /share/apps//g03/l716.exe) Dipole =-3.28887731D+00 1.98404649D-02 2.22822875D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000151292 0.000073190 0.000265032 2 47 -0.000378020 -0.000176975 0.000448842 3 47 0.000288014 0.000271068 -0.000614082 4 47 -0.000144134 -0.000244113 -0.000010448 5 47 0.000248210 0.000338577 0.000043866 6 47 -0.000306270 -0.000400015 -0.000073091 7 47 0.000192661 0.000203563 0.000025802 8 7 -0.000025965 -0.000062806 -0.000150680 9 6 -0.000012283 -0.000039595 -0.000168755 10 6 -0.000017081 0.000168170 -0.000009934 11 6 0.000007566 0.000012572 0.000022626 12 6 -0.000027499 -0.000067890 -0.000135946 13 6 0.000040481 -0.000016410 0.000338499 14 1 -0.000008089 -0.000016298 -0.000003608 15 1 0.000033907 -0.000053316 -0.000015457 16 1 -0.000046604 -0.000027533 -0.000005015 17 1 0.000061809 -0.000042556 0.000031146 18 1 -0.000057995 0.000080367 0.000011204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614082 RMS 0.000185395 Leave Link 716 at Wed Jul 16 13:46:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529645 RMS 0.000123746 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 24 25 26 27 Trust test= 1.46D+00 RLast= 1.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00167 0.00276 0.01202 0.01252 Eigenvalues --- 0.01817 0.01961 0.02029 0.02164 0.02219 Eigenvalues --- 0.02359 0.02394 0.03183 0.03388 0.05066 Eigenvalues --- 0.05721 0.06039 0.07141 0.07915 0.08479 Eigenvalues --- 0.08936 0.09476 0.09606 0.10052 0.10973 Eigenvalues --- 0.11915 0.12693 0.15995 0.16014 0.16036 Eigenvalues --- 0.16192 0.16583 0.21573 0.22080 0.22771 Eigenvalues --- 0.23480 0.24697 0.31166 0.35015 0.35196 Eigenvalues --- 0.35351 0.35991 0.36388 0.42786 0.43524 Eigenvalues --- 0.47131 0.50429 0.524601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.84895760D-05. Quartic linear search produced a step of 0.96371. Iteration 1 RMS(Cart)= 0.03819249 RMS(Int)= 0.00092804 Iteration 2 RMS(Cart)= 0.00073375 RMS(Int)= 0.00029846 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30432 0.00003 0.00437 0.00118 0.00543 5.30975 R2 5.34152 -0.00023 -0.00498 -0.00373 -0.00845 5.33307 R3 5.35110 -0.00006 -0.00727 0.00012 -0.00682 5.34429 R4 4.40283 0.00008 -0.00055 0.00262 0.00207 4.40490 R5 5.28030 0.00053 0.00428 0.00838 0.01242 5.29272 R6 5.41248 -0.00019 -0.00501 -0.00247 -0.00817 5.40431 R7 5.36247 -0.00013 0.01028 -0.00302 0.00711 5.36959 R8 5.37266 0.00014 0.00412 0.00527 0.00919 5.38185 R9 5.33399 -0.00017 -0.00639 -0.00190 -0.00899 5.32500 R10 5.53847 0.00015 -0.00197 0.00291 0.00137 5.53985 R11 5.24986 -0.00005 -0.01381 0.00039 -0.01297 5.23689 R12 5.22997 0.00033 -0.00240 0.00492 0.00273 5.23270 R13 5.53770 0.00003 -0.00162 -0.00086 -0.00210 5.53560 R14 2.57041 0.00012 -0.00038 0.00013 -0.00025 2.57016 R15 2.57042 -0.00012 0.00027 -0.00023 0.00004 2.57046 R16 2.65491 0.00001 0.00027 -0.00006 0.00021 2.65512 R17 2.05160 0.00001 -0.00012 0.00008 -0.00005 2.05155 R18 2.66023 -0.00003 -0.00061 0.00022 -0.00039 2.65984 R19 2.05107 0.00005 0.00026 -0.00023 0.00002 2.05109 R20 2.66037 -0.00003 0.00011 0.00003 0.00013 2.66050 R21 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 R22 2.65465 0.00009 -0.00032 0.00025 -0.00007 2.65458 R23 2.05122 -0.00001 0.00002 -0.00004 -0.00002 2.05120 R24 2.05144 0.00002 -0.00010 0.00009 -0.00001 2.05143 A1 2.08638 0.00010 -0.00010 0.00163 0.00127 2.08765 A2 2.13119 -0.00028 -0.00219 -0.00128 -0.00332 2.12787 A3 2.06546 0.00018 0.00230 -0.00024 0.00215 2.06761 A4 2.13313 -0.00012 -0.00026 -0.00281 -0.00289 2.13025 A5 2.11409 0.00003 0.00745 0.00127 0.00743 2.12153 A6 2.09124 0.00002 0.00355 -0.00081 0.00190 2.09314 A7 2.93244 0.00014 0.03621 0.00091 0.03675 2.96919 A8 2.11198 -0.00011 -0.00345 -0.00167 -0.00486 2.10711 A9 2.03451 0.00010 -0.00541 0.00188 -0.00332 2.03119 A10 2.96869 -0.00005 0.00772 0.00142 0.00876 2.97745 A11 2.07996 0.00009 0.00025 0.00251 0.00271 2.08268 A12 2.07990 -0.00014 0.00171 -0.00281 -0.00140 2.07850 A13 2.04516 0.00011 0.01253 -0.00014 0.01136 2.05653 A14 2.13275 -0.00001 -0.00074 0.00120 0.00015 2.13290 A15 2.05716 -0.00012 0.00269 -0.00032 0.00188 2.05904 A16 2.04696 0.00008 0.01213 0.00338 0.01414 2.06111 A17 2.09274 0.00049 0.00225 0.00211 0.00436 2.09710 A18 2.11543 -0.00052 -0.00198 -0.00241 -0.00439 2.11104 A19 2.07501 0.00002 -0.00027 0.00030 0.00003 2.07504 A20 2.13326 -0.00004 0.00013 -0.00014 -0.00001 2.13325 A21 2.02901 0.00004 0.00049 -0.00014 0.00035 2.02936 A22 2.12092 0.00000 -0.00062 0.00028 -0.00034 2.12057 A23 2.07466 0.00002 0.00010 -0.00004 0.00006 2.07472 A24 2.09085 -0.00003 -0.00056 0.00003 -0.00052 2.09033 A25 2.11767 0.00001 0.00046 0.00001 0.00047 2.11814 A26 2.07543 -0.00001 -0.00013 0.00008 -0.00005 2.07538 A27 2.10409 -0.00001 0.00040 -0.00022 0.00018 2.10427 A28 2.10366 0.00002 -0.00027 0.00014 -0.00013 2.10353 A29 2.07456 0.00002 0.00010 -0.00004 0.00006 2.07462 A30 2.11753 0.00002 -0.00026 0.00028 0.00002 2.11755 A31 2.09110 -0.00005 0.00017 -0.00024 -0.00007 2.09102 A32 2.13345 -0.00002 0.00008 -0.00015 -0.00007 2.13338 A33 2.02946 0.00002 0.00009 0.00003 0.00012 2.02958 A34 2.12027 0.00000 -0.00017 0.00012 -0.00005 2.12022 A35 3.15405 -0.00009 -0.01483 -0.00044 -0.01557 3.13848 A36 3.14403 0.00004 -0.01802 0.00319 -0.01423 3.12980 A37 3.16794 -0.00014 -0.00015 0.00071 0.00054 3.16848 A38 3.12286 0.00013 0.01016 -0.00097 0.00938 3.13224 D1 2.82931 -0.00002 0.01889 0.03323 0.05199 2.88131 D2 -0.30900 -0.00004 0.01474 0.03274 0.04727 -0.26173 D3 -0.36669 0.00009 0.04504 0.04044 0.08566 -0.28103 D4 2.77819 0.00007 0.04089 0.03996 0.08093 2.85912 D5 0.15593 -0.00008 -0.01713 0.01302 -0.00424 0.15169 D6 -2.96672 -0.00003 -0.01754 0.00595 -0.01165 -2.97836 D7 0.25154 0.00004 -0.02970 -0.01414 -0.04408 0.20745 D8 -2.90829 -0.00001 -0.02936 -0.00735 -0.03698 -2.94528 D9 3.00958 -0.00001 0.00554 0.03987 0.04540 3.05498 D10 -0.12892 -0.00002 0.00395 0.03865 0.04260 -0.08631 D11 -0.11328 0.00003 0.00517 0.03287 0.03807 -0.07521 D12 3.03141 0.00002 0.00358 0.03164 0.03528 3.06669 D13 -0.35298 -0.00001 0.04965 -0.01469 0.03530 -0.31768 D14 0.12645 0.00015 -0.03532 0.01938 -0.01612 0.11033 D15 0.28276 -0.00021 -0.01174 -0.02154 -0.03327 0.24949 D16 -0.47496 0.00011 0.04446 0.01835 0.06313 -0.41183 D17 -3.13670 -0.00005 -0.00296 -0.00151 -0.00447 -3.14117 D18 0.00594 -0.00003 -0.00195 -0.00169 -0.00363 0.00231 D19 0.00187 -0.00004 -0.00141 -0.00032 -0.00174 0.00013 D20 -3.13868 -0.00002 -0.00039 -0.00050 -0.00090 -3.13958 D21 3.14063 -0.00002 0.00315 -0.00082 0.00231 -3.14024 D22 0.00078 -0.00002 0.00163 0.00093 0.00253 0.00331 D23 0.00210 -0.00003 0.00157 -0.00204 -0.00046 0.00165 D24 -3.13775 -0.00003 0.00004 -0.00029 -0.00023 -3.13798 D25 -0.00394 0.00007 0.00062 0.00176 0.00239 -0.00155 D26 3.13940 0.00003 -0.00064 0.00104 0.00041 3.13981 D27 3.13656 0.00005 -0.00045 0.00195 0.00150 3.13806 D28 -0.00329 0.00001 -0.00171 0.00123 -0.00048 -0.00376 D29 0.00204 -0.00004 0.00003 -0.00086 -0.00083 0.00121 D30 -3.13947 -0.00004 0.00030 -0.00105 -0.00075 -3.14022 D31 -3.14133 0.00001 0.00131 -0.00013 0.00118 -3.14015 D32 0.00034 0.00000 0.00158 -0.00032 0.00126 0.00161 D33 0.00168 -0.00003 0.00011 -0.00134 -0.00122 0.00045 D34 -3.14052 -0.00002 -0.00013 -0.00036 -0.00050 -3.14102 D35 -3.14000 -0.00002 -0.00015 -0.00115 -0.00130 -3.14130 D36 0.00098 -0.00001 -0.00040 -0.00018 -0.00058 0.00041 D37 -0.00387 0.00006 -0.00093 0.00287 0.00193 -0.00194 D38 3.13589 0.00007 0.00067 0.00103 0.00170 3.13759 D39 3.13832 0.00005 -0.00069 0.00191 0.00122 3.13953 D40 -0.00511 0.00005 0.00091 0.00007 0.00099 -0.00412 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.180006 0.001800 NO RMS Displacement 0.038236 0.001200 NO Predicted change in Energy=-2.620344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:46:37 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 0.085944 0.044850 0.006622 2 47 0 0.025951 -0.161199 2.808214 3 47 0 1.843392 1.585941 1.588038 4 47 0 2.029739 1.034946 4.461316 5 47 0 -0.025851 -0.402984 5.638898 6 47 0 -2.074772 -1.531649 4.157164 7 47 0 -1.721894 -1.735044 1.256305 8 7 0 0.088515 0.173399 -2.320804 9 6 0 -0.702041 -0.657507 -3.051836 10 6 0 -0.734281 -0.617914 -4.455939 11 6 0 0.077789 0.314551 -5.128380 12 6 0 0.895943 1.174998 -4.371826 13 6 0 0.874466 1.073311 -2.970932 14 1 0 0.073482 0.369812 -6.213558 15 1 0 -1.313021 -1.357193 -2.489920 16 1 0 -1.379153 -1.301014 -4.999619 17 1 0 1.537038 1.909014 -4.849750 18 1 0 1.490680 1.712825 -2.346623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.809800 0.000000 3 Ag 2.822138 2.800789 0.000000 4 Ag 4.960134 2.859838 2.931561 0.000000 5 Ag 5.651158 2.841463 4.884604 2.771244 0.000000 6 Ag 4.937717 2.847953 5.627769 4.850456 2.769025 7 Ag 2.828075 2.817867 4.883672 5.658594 4.884472 8 N 2.330974 5.140302 4.511531 7.106882 7.981363 9 C 3.235489 5.925916 5.748106 8.171565 8.720715 10 C 4.585464 7.318092 6.930443 9.480991 10.121947 11 C 5.142086 7.951010 7.060033 9.812816 10.791658 12 C 4.593924 7.354950 6.048679 8.906711 10.176165 13 C 3.247357 5.970136 4.688903 7.521598 8.781753 14 H 6.228675 9.037511 8.091752 10.873007 11.878038 15 H 3.186777 5.594057 5.937568 8.075646 8.285228 16 H 5.387050 8.014722 7.881404 10.324076 10.761781 17 H 5.400474 8.075493 6.453165 9.364972 10.853557 18 H 3.208299 5.677125 3.952475 6.862808 8.399110 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929313 0.000000 8 N 7.039252 4.440208 0.000000 9 C 7.390413 4.556453 1.360070 0.000000 10 C 8.764552 5.903651 2.421151 1.405031 0.000000 11 C 9.708930 6.942903 2.811143 2.421790 1.407525 12 C 9.428402 6.855456 2.421122 2.766587 2.424715 13 C 8.142087 5.700656 1.360231 2.342574 2.766506 14 H 10.760224 7.965717 3.897735 3.413694 2.171937 15 H 6.692864 3.787368 2.082214 1.085636 2.178693 16 H 9.186064 6.280322 3.391754 2.160195 1.085391 17 H 10.296010 7.822001 3.392071 3.851363 3.420430 18 H 8.095573 5.932076 2.082443 3.305121 3.851236 11 12 13 14 15 11 C 0.000000 12 C 1.407878 0.000000 13 C 2.421775 1.404744 0.000000 14 H 1.086592 2.171806 3.413372 0.000000 15 H 3.419145 3.851374 3.305120 4.332484 0.000000 16 H 2.179291 3.420646 3.851206 2.524967 2.511199 17 H 2.179301 1.085446 2.160407 2.524106 4.935558 18 H 3.419007 2.178169 1.085569 4.331896 4.160082 16 17 18 16 H 0.000000 17 H 4.339460 0.000000 18 H 4.935338 2.511232 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 -2.099805 0.053455 0.004070 2 47 0 0.709532 0.002509 0.000828 3 47 0 -0.629542 2.454452 0.199017 4 47 0 2.270558 2.388144 -0.224150 5 47 0 3.550030 -0.062712 -0.034282 6 47 0 2.156261 -2.434791 0.279005 7 47 0 -0.729348 -2.409798 -0.224496 8 7 0 -4.430683 0.032345 0.002442 9 6 0 -5.103241 -1.133314 -0.194273 10 6 0 -6.506838 -1.196005 -0.204227 11 6 0 -7.241463 -0.012567 -0.001925 12 6 0 -6.545457 1.194114 0.202079 13 6 0 -5.140840 1.176172 0.196256 14 1 0 -8.327921 -0.029619 -0.002959 15 1 0 -4.494761 -2.020085 -0.342576 16 1 0 -7.002594 -2.147813 -0.366581 17 1 0 -7.072444 2.129405 0.362416 18 1 0 -4.561714 2.082144 0.345549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1929743 0.0871186 0.0603924 Leave Link 202 at Wed Jul 16 13:46:49 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 1826.9609360296 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 13:46:59 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= 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 13:47:16 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:47:27 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= 0.7573 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= 10068.0128142798 Leave Link 401 at Wed Jul 16 13:47:47 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= -1268.86118984467 DIIS: error= 6.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86118984467 IErMin= 1 ErrMin= 6.46D-03 ErrMax= 6.46D-03 EMaxC= 1.00D-01 BMatC= 6.61D-03 BMatP= 6.61D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.46D-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=4.83D-04 MaxDP=1.59D-02 OVMax= 2.51D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86231247778 Delta-E= -0.001122633108 Rises=F Damp=T DIIS: error= 5.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86231247778 IErMin= 2 ErrMin= 5.07D-03 ErrMax= 5.07D-03 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 6.61D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.323D+01 0.423D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=1.36D-02 DE=-1.12D-03 OVMax= 3.89D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86609550328 Delta-E= -0.003783025499 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86609550328 IErMin= 3 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.111D+01 0.143D+01 0.680D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D+01 0.143D+01 0.681D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.21D-03 DE=-3.78D-03 OVMax= 2.81D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86609693244 Delta-E= -0.000001429162 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86609693244 IErMin= 3 ErrMin= 1.83D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.152D+00 0.192D+00 0.486D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.433D+00 0.567D+00 Coeff: -0.152D+00 0.192D+00 0.486D+00 0.474D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=5.73D-04 DE=-1.43D-06 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86610095787 Delta-E= -0.000004025425 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86610095787 IErMin= 5 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.108D-02 0.217D+00 0.260D+00 0.525D+00 Coeff: -0.257D-02 0.108D-02 0.217D+00 0.260D+00 0.525D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=1.27D-04 DE=-4.03D-06 OVMax= 4.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86610119094 Delta-E= -0.000000233073 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86610119094 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-01-0.495D-01 0.128D-01 0.379D-01 0.324D+00 0.637D+00 Coeff: 0.380D-01-0.495D-01 0.128D-01 0.379D-01 0.324D+00 0.637D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.11D-04 DE=-2.33D-07 OVMax= 6.03D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86610126513 Delta-E= -0.000000074190 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86610126513 IErMin= 7 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.279D-01-0.117D-01-0.240D-02 0.132D+00 0.362D+00 Coeff-Com: 0.527D+00 Coeff: 0.216D-01-0.279D-01-0.117D-01-0.240D-02 0.132D+00 0.362D+00 Coeff: 0.527D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=4.41D-05 DE=-7.42D-08 OVMax= 2.82D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86610128261 Delta-E= -0.000000017481 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86610128261 IErMin= 8 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04 0.377D-04-0.751D-02-0.118D-01-0.289D-01 0.120D-01 Coeff-Com: 0.218D+00 0.818D+00 Coeff: 0.389D-04 0.377D-04-0.751D-02-0.118D-01-0.289D-01 0.120D-01 Coeff: 0.218D+00 0.818D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=4.42D-05 DE=-1.75D-08 OVMax= 3.37D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86610129333 Delta-E= -0.000000010716 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86610129333 IErMin= 9 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.155D-01 0.109D-02-0.850D-02-0.992D-01-0.181D+00 Coeff-Com: -0.132D+00 0.638D+00 0.777D+00 Coeff: -0.119D-01 0.155D-01 0.109D-02-0.850D-02-0.992D-01-0.181D+00 Coeff: -0.132D+00 0.638D+00 0.777D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=5.57D-05 DE=-1.07D-08 OVMax= 3.66D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86610129986 Delta-E= -0.000000006533 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86610129986 IErMin=10 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.699D-02 0.203D-02-0.176D-02-0.402D-01-0.814D-01 Coeff-Com: -0.114D+00 0.111D+00 0.385D+00 0.738D+00 Coeff: -0.540D-02 0.699D-02 0.203D-02-0.176D-02-0.402D-01-0.814D-01 Coeff: -0.114D+00 0.111D+00 0.385D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=1.76D-05 DE=-6.53D-09 OVMax= 1.41D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86610130097 Delta-E= -0.000000001111 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86610130097 IErMin=11 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.910D-03 0.803D-03 0.152D-02 0.816D-02 0.121D-01 Coeff-Com: -0.212D-01-0.149D+00-0.116D-01 0.412D+00 0.747D+00 Coeff: 0.692D-03-0.910D-03 0.803D-03 0.152D-02 0.816D-02 0.121D-01 Coeff: -0.212D-01-0.149D+00-0.116D-01 0.412D+00 0.747D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 7.71D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86610130123 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86610130123 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.276D-02-0.134D-03 0.152D-02 0.176D-01 0.340D-01 Coeff-Com: 0.215D-01-0.131D+00-0.114D+00 0.188D-01 0.473D+00 0.680D+00 Coeff: 0.213D-02-0.276D-02-0.134D-03 0.152D-02 0.176D-01 0.340D-01 Coeff: 0.215D-01-0.131D+00-0.114D+00 0.188D-01 0.473D+00 0.680D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.99D-06 DE=-2.55D-10 OVMax= 3.23D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86610130131 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86610130131 IErMin=13 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-03-0.939D-03-0.185D-03 0.353D-03 0.560D-02 0.116D-01 Coeff-Com: 0.116D-01-0.294D-01-0.407D-01-0.624D-01 0.744D-01 0.249D+00 Coeff-Com: 0.780D+00 Coeff: 0.724D-03-0.939D-03-0.185D-03 0.353D-03 0.560D-02 0.116D-01 Coeff: 0.116D-01-0.294D-01-0.407D-01-0.624D-01 0.744D-01 0.249D+00 Coeff: 0.780D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=1.23D-06 DE=-8.28D-11 OVMax= 9.19D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86610130130 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86610130131 IErMin=14 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.137D-03-0.577D-04-0.149D-03-0.106D-02-0.174D-02 Coeff-Com: 0.927D-03 0.136D-01 0.515D-02-0.310D-01-0.648D-01-0.254D-01 Coeff-Com: 0.367D+00 0.738D+00 Coeff: -0.105D-03 0.137D-03-0.577D-04-0.149D-03-0.106D-02-0.174D-02 Coeff: 0.927D-03 0.136D-01 0.515D-02-0.310D-01-0.648D-01-0.254D-01 Coeff: 0.367D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=4.54D-07 DE= 9.55D-12 OVMax= 2.73D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86610130129 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 6.54D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1268.86610130131 IErMin=15 ErrMin= 6.54D-09 ErrMax= 6.54D-09 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-04 0.124D-03-0.196D-04-0.943D-04-0.865D-03-0.158D-02 Coeff-Com: -0.186D-03 0.839D-02 0.505D-02-0.123D-01-0.378D-01-0.273D-01 Coeff-Com: 0.146D+00 0.378D+00 0.544D+00 Coeff: -0.952D-04 0.124D-03-0.196D-04-0.943D-04-0.865D-03-0.158D-02 Coeff: -0.186D-03 0.839D-02 0.505D-02-0.123D-01-0.378D-01-0.273D-01 Coeff: 0.146D+00 0.378D+00 0.544D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=8.85D-08 DE= 1.41D-11 OVMax= 4.88D-07 SCF Done: E(UB+HF-LYP) = -1268.86610130 A.U. after 15 cycles Convg = 0.2389D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245701098486D+02 PE=-6.423556221452D+03 EE= 2.703159074273D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 13:51:47 2008, MaxMem= 1009254400 cpu: 908.9 (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= 18260. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 13:52:09 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 13:52:19 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 13:53:32 2008, MaxMem= 1009254400 cpu: 248.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.28643437D+00 1.22938872D-02 4.74120086D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000034846 -0.000000348 0.000104144 2 47 -0.000183232 -0.000209218 0.000452690 3 47 0.000280400 0.000273810 -0.000392274 4 47 0.000169953 0.000004215 -0.000087154 5 47 -0.000047248 0.000167814 -0.000012605 6 47 -0.000216685 -0.000288833 -0.000057031 7 47 -0.000002632 0.000035758 -0.000031601 8 7 0.000086742 0.000002884 0.000044975 9 6 -0.000153440 0.000055771 -0.000191621 10 6 0.000015334 -0.000065059 0.000134401 11 6 0.000100040 0.000142730 -0.000028146 12 6 -0.000093093 -0.000038458 -0.000157311 13 6 0.000108254 -0.000071615 0.000223369 14 1 -0.000004631 -0.000036164 -0.000001285 15 1 0.000060108 -0.000066955 0.000017299 16 1 -0.000058634 0.000022371 -0.000046292 17 1 0.000044079 -0.000025206 0.000019473 18 1 -0.000070468 0.000096502 0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452690 RMS 0.000140512 Leave Link 716 at Wed Jul 16 13:53:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441730 RMS 0.000091847 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 26 27 28 Trust test= 1.33D+00 RLast= 1.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00154 0.00239 0.01122 0.01247 Eigenvalues --- 0.01815 0.01961 0.02027 0.02157 0.02217 Eigenvalues --- 0.02366 0.02398 0.03209 0.03356 0.05045 Eigenvalues --- 0.05648 0.06206 0.07168 0.07926 0.08311 Eigenvalues --- 0.08826 0.09498 0.09613 0.09893 0.11022 Eigenvalues --- 0.11802 0.12742 0.15994 0.16014 0.16038 Eigenvalues --- 0.16208 0.16596 0.21560 0.22058 0.22464 Eigenvalues --- 0.23494 0.24754 0.31169 0.35015 0.35196 Eigenvalues --- 0.35351 0.36006 0.36388 0.42788 0.43515 Eigenvalues --- 0.47151 0.50449 0.525371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.48359380D-05. Quartic linear search produced a step of 0.79554. Iteration 1 RMS(Cart)= 0.03771586 RMS(Int)= 0.00080989 Iteration 2 RMS(Cart)= 0.00066832 RMS(Int)= 0.00024281 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30975 -0.00001 0.00432 -0.00038 0.00380 5.31355 R2 5.33307 -0.00010 -0.00672 -0.00098 -0.00746 5.32560 R3 5.34429 0.00000 -0.00542 0.00130 -0.00381 5.34048 R4 4.40490 -0.00002 0.00165 0.00034 0.00199 4.40690 R5 5.29272 0.00044 0.00988 0.00542 0.01508 5.30780 R6 5.40431 -0.00002 -0.00650 0.00026 -0.00663 5.39768 R7 5.36959 -0.00020 0.00566 -0.00486 0.00058 5.37016 R8 5.38185 0.00012 0.00731 0.00346 0.01049 5.39234 R9 5.32500 0.00003 -0.00715 0.00129 -0.00649 5.31851 R10 5.53985 0.00005 0.00109 0.00067 0.00209 5.54193 R11 5.23689 0.00019 -0.01032 0.00434 -0.00563 5.23127 R12 5.23270 0.00021 0.00217 0.00235 0.00478 5.23748 R13 5.53560 0.00001 -0.00167 -0.00140 -0.00269 5.53291 R14 2.57016 0.00012 -0.00020 0.00019 -0.00001 2.57015 R15 2.57046 -0.00003 0.00003 -0.00003 0.00000 2.57046 R16 2.65512 -0.00003 0.00017 -0.00006 0.00011 2.65524 R17 2.05155 0.00002 -0.00004 -0.00001 -0.00005 2.05151 R18 2.65984 0.00009 -0.00031 0.00016 -0.00015 2.65968 R19 2.05109 0.00004 0.00002 0.00025 0.00027 2.05136 R20 2.66050 -0.00007 0.00011 -0.00028 -0.00017 2.66033 R21 2.05336 0.00000 0.00001 0.00000 0.00001 2.05337 R22 2.65458 0.00011 -0.00005 0.00022 0.00017 2.65475 R23 2.05120 0.00000 -0.00002 0.00002 0.00000 2.05119 R24 2.05143 0.00002 -0.00001 0.00001 0.00001 2.05143 A1 2.08765 0.00011 0.00101 0.00158 0.00233 2.08998 A2 2.12787 -0.00030 -0.00264 -0.00146 -0.00401 2.12387 A3 2.06761 0.00018 0.00171 -0.00005 0.00173 2.06934 A4 2.13025 -0.00010 -0.00230 -0.00221 -0.00429 2.12596 A5 2.12153 -0.00002 0.00591 -0.00002 0.00477 2.12630 A6 2.09314 0.00002 0.00151 -0.00066 0.00068 2.09382 A7 2.96919 0.00005 0.02923 -0.00310 0.02590 2.99509 A8 2.10711 -0.00007 -0.00387 -0.00050 -0.00416 2.10295 A9 2.03119 0.00012 -0.00264 0.00228 -0.00029 2.03090 A10 2.97745 0.00001 0.00697 0.00128 0.00795 2.98540 A11 2.08268 0.00005 0.00216 0.00143 0.00337 2.08604 A12 2.07850 -0.00009 -0.00112 -0.00202 -0.00329 2.07521 A13 2.05653 0.00002 0.00904 -0.00200 0.00661 2.06314 A14 2.13290 0.00003 0.00012 0.00150 0.00126 2.13417 A15 2.05904 -0.00007 0.00150 -0.00001 0.00081 2.05986 A16 2.06111 0.00002 0.01125 0.00098 0.01096 2.07206 A17 2.09710 0.00027 0.00347 0.00074 0.00421 2.10132 A18 2.11104 -0.00027 -0.00349 -0.00070 -0.00420 2.10685 A19 2.07504 0.00001 0.00002 -0.00004 -0.00002 2.07502 A20 2.13325 -0.00002 -0.00001 -0.00007 -0.00008 2.13317 A21 2.02936 0.00000 0.00028 -0.00009 0.00019 2.02955 A22 2.12057 0.00002 -0.00027 0.00017 -0.00011 2.12047 A23 2.07472 0.00002 0.00005 0.00008 0.00013 2.07485 A24 2.09033 0.00002 -0.00042 0.00026 -0.00016 2.09017 A25 2.11814 -0.00004 0.00037 -0.00034 0.00003 2.11817 A26 2.07538 0.00000 -0.00004 -0.00001 -0.00006 2.07532 A27 2.10427 -0.00003 0.00015 -0.00019 -0.00004 2.10423 A28 2.10353 0.00003 -0.00010 0.00020 0.00010 2.10363 A29 2.07462 0.00002 0.00005 0.00001 0.00005 2.07467 A30 2.11755 0.00002 0.00001 0.00005 0.00006 2.11761 A31 2.09102 -0.00003 -0.00006 -0.00006 -0.00012 2.09091 A32 2.13338 -0.00001 -0.00006 0.00003 -0.00002 2.13335 A33 2.02958 0.00002 0.00009 0.00014 0.00024 2.02982 A34 2.12022 0.00000 -0.00004 -0.00017 -0.00021 2.12002 A35 3.13848 0.00000 -0.01238 0.00166 -0.01089 3.12759 A36 3.12980 0.00007 -0.01132 0.00410 -0.00674 3.12306 A37 3.16848 -0.00019 0.00043 -0.00022 0.00023 3.16871 A38 3.13224 0.00006 0.00746 -0.00088 0.00674 3.13898 D1 2.88131 0.00001 0.04136 0.01011 0.05143 2.93273 D2 -0.26173 0.00001 0.03760 0.01049 0.04797 -0.21376 D3 -0.28103 0.00001 0.06814 0.01298 0.08122 -0.19981 D4 2.85912 0.00001 0.06438 0.01335 0.07777 2.93689 D5 0.15169 -0.00006 -0.00337 0.01381 0.01026 0.16195 D6 -2.97836 -0.00001 -0.00927 0.00656 -0.00282 -2.98118 D7 0.20745 0.00004 -0.03507 -0.01074 -0.04609 0.16136 D8 -2.94528 0.00000 -0.02942 -0.00374 -0.03346 -2.97874 D9 3.05498 -0.00002 0.03611 0.01686 0.05293 3.10790 D10 -0.08631 -0.00003 0.03389 0.01675 0.05062 -0.03569 D11 -0.07521 0.00003 0.03029 0.00967 0.03999 -0.03521 D12 3.06669 0.00001 0.02807 0.00957 0.03769 3.10438 D13 -0.31768 -0.00002 0.02808 -0.01732 0.01091 -0.30677 D14 0.11033 0.00014 -0.01283 0.01931 0.00646 0.11678 D15 0.24949 -0.00017 -0.02647 -0.01672 -0.04310 0.20639 D16 -0.41183 0.00008 0.05023 0.01213 0.06258 -0.34925 D17 -3.14117 -0.00001 -0.00356 0.00049 -0.00307 3.13895 D18 0.00231 -0.00004 -0.00289 -0.00154 -0.00442 -0.00211 D19 0.00013 0.00001 -0.00139 0.00059 -0.00080 -0.00067 D20 -3.13958 -0.00003 -0.00072 -0.00143 -0.00216 3.14145 D21 -3.14024 -0.00001 0.00184 0.00051 0.00232 -3.13792 D22 0.00331 -0.00004 0.00201 -0.00214 -0.00015 0.00316 D23 0.00165 -0.00002 -0.00036 0.00040 0.00005 0.00170 D24 -3.13798 -0.00006 -0.00019 -0.00225 -0.00242 -3.14040 D25 -0.00155 0.00001 0.00190 -0.00083 0.00107 -0.00048 D26 3.13981 0.00002 0.00032 -0.00010 0.00023 3.14004 D27 3.13806 0.00004 0.00120 0.00130 0.00250 3.14056 D28 -0.00376 0.00005 -0.00038 0.00203 0.00165 -0.00211 D29 0.00121 -0.00001 -0.00066 0.00007 -0.00058 0.00062 D30 -3.14022 -0.00001 -0.00060 -0.00011 -0.00071 -3.14093 D31 -3.14015 -0.00002 0.00094 -0.00066 0.00028 -3.13987 D32 0.00161 -0.00002 0.00100 -0.00085 0.00016 0.00176 D33 0.00045 0.00000 -0.00097 0.00085 -0.00012 0.00033 D34 -3.14102 0.00000 -0.00040 0.00028 -0.00012 -3.14114 D35 -3.14130 0.00000 -0.00103 0.00104 0.00000 -3.14130 D36 0.00041 0.00000 -0.00046 0.00046 0.00000 0.00041 D37 -0.00194 0.00002 0.00154 -0.00113 0.00040 -0.00154 D38 3.13759 0.00005 0.00135 0.00166 0.00301 3.14059 D39 3.13953 0.00002 0.00097 -0.00056 0.00040 3.13994 D40 -0.00412 0.00006 0.00078 0.00222 0.00301 -0.00112 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.172394 0.001800 NO RMS Displacement 0.037786 0.001200 NO Predicted change in Energy=-1.009646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 13:53:54 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 0.081573 0.043929 0.007138 2 47 0 0.014632 -0.150902 2.811392 3 47 0 1.799719 1.632513 1.577667 4 47 0 1.989449 1.097236 4.454819 5 47 0 -0.013303 -0.400348 5.642053 6 47 0 -2.017932 -1.622876 4.169504 7 47 0 -1.705238 -1.750874 1.261176 8 7 0 0.086286 0.167878 -2.321590 9 6 0 -0.726306 -0.639028 -3.055327 10 6 0 -0.756776 -0.594385 -4.459377 11 6 0 0.081579 0.316569 -5.128870 12 6 0 0.922903 1.151735 -4.369572 13 6 0 0.897433 1.047258 -2.968861 14 1 0 0.079681 0.374547 -6.213918 15 1 0 -1.355484 -1.324407 -2.495915 16 1 0 -1.420061 -1.258035 -5.005270 17 1 0 1.584811 1.868638 -4.845089 18 1 0 1.528960 1.669694 -2.342591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811811 0.000000 3 Ag 2.818189 2.808769 0.000000 4 Ag 4.952909 2.856327 2.932665 0.000000 5 Ag 5.653199 2.841769 4.892730 2.768266 0.000000 6 Ag 4.950904 2.853505 5.647091 4.851754 2.771555 7 Ag 2.826062 2.814432 4.881823 5.653477 4.886579 8 N 2.332029 5.143370 4.503911 7.099680 7.984511 9 C 3.240029 5.933434 5.745027 8.172651 8.729820 10 C 4.589121 7.325014 6.923919 9.479780 10.130612 11 C 5.143239 7.954292 7.047081 9.802882 10.795173 12 C 4.592456 7.354458 6.030722 8.888777 10.174383 13 C 3.244821 5.968772 4.671997 7.503733 8.779114 14 H 6.229835 9.040826 8.077735 10.862386 11.881631 15 H 3.194175 5.605518 5.940771 8.084902 8.299510 16 H 5.392055 8.023982 7.877647 10.327892 10.774048 17 H 5.397536 8.072528 6.430688 9.340615 10.848153 18 H 3.203009 5.671975 3.929773 6.836998 8.391555 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927888 0.000000 8 N 7.054703 4.441552 0.000000 9 C 7.405028 4.563629 1.360064 0.000000 10 C 8.780996 5.912849 2.421143 1.405090 0.000000 11 C 9.727751 6.949800 2.811219 2.421864 1.407443 12 C 9.447898 6.858395 2.421184 2.766579 2.424525 13 C 8.159976 5.700583 1.360231 2.342555 2.766413 14 H 10.779848 7.973731 3.897816 3.413744 2.171843 15 H 6.704904 3.797359 2.082308 1.085610 2.178662 16 H 9.201470 6.292263 3.391821 2.160265 1.085531 17 H 10.316653 7.823795 3.392081 3.851351 3.420276 18 H 8.113497 5.928529 2.082594 3.305210 3.851159 11 12 13 14 15 11 C 0.000000 12 C 1.407786 0.000000 13 C 2.421810 1.404833 0.000000 14 H 1.086598 2.171787 3.413452 0.000000 15 H 3.419123 3.851352 3.305164 4.332400 0.000000 16 H 2.179352 3.420612 3.851249 2.524951 2.511063 17 H 2.179256 1.085445 2.160414 2.524167 4.935534 18 H 3.418948 2.178127 1.085572 4.331857 4.160308 16 17 18 16 H 0.000000 17 H 4.339470 0.000000 18 H 4.935401 2.511015 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 2.100050 -0.045590 -0.000489 2 47 0 -0.711384 -0.002154 0.014800 3 47 0 0.648414 -2.453001 0.197781 4 47 0 -2.255282 -2.394805 -0.209266 5 47 0 -3.552319 0.044631 -0.035638 6 47 0 -2.177567 2.435978 0.234601 7 47 0 0.719241 2.412861 -0.190252 8 7 0 4.431901 -0.018399 -0.009940 9 6 0 5.105887 1.155046 -0.146120 10 6 0 6.509624 1.216232 -0.153784 11 6 0 7.242812 0.022856 -0.015283 12 6 0 6.545360 -1.191890 0.125487 13 6 0 5.140674 -1.171792 0.122540 14 1 0 8.329296 0.038540 -0.016907 15 1 0 4.498680 2.049075 -0.248893 16 1 0 7.006535 2.174751 -0.266476 17 1 0 7.071130 -2.135119 0.235370 18 1 0 4.560660 -2.083434 0.227230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1929829 0.0871052 0.0603015 Leave Link 202 at Wed Jul 16 13:54:05 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 1826.6413356105 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 13:54:16 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= 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 13:54:33 2008, MaxMem= 1009254400 cpu: 22.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 13:54:44 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= 0.7782 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= 10068.4516721791 Leave Link 401 at Wed Jul 16 13:55:04 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= -1260.74609898164 DIIS: error= 1.93D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.74609898164 IErMin= 1 ErrMin= 1.93D-01 ErrMax= 1.93D-01 EMaxC= 1.00D-01 BMatC= 1.19D+01 BMatP= 1.19D+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=3.10D-02 MaxDP=7.46D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.46997582153 Delta-E= -6.723876839893 Rises=F Damp=F DIIS: error= 1.48D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.46997582153 IErMin= 2 ErrMin= 1.48D-01 ErrMax= 1.48D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.19D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.400D+00 0.600D+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= 0.442 Goal= None Shift= 0.000 RMSDP=2.09D-02 MaxDP=6.16D-01 DE=-6.72D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53106829757 Delta-E= 6.938907523963 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.46997582153 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= -0.035 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.81D-01 DE= 6.94D+00 OVMax= 9.94D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13554392810 Delta-E= -7.604475630529 Rises=F Damp=F DIIS: error= 5.22D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13554392810 IErMin= 4 ErrMin= 5.22D-02 ErrMax= 5.22D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 8.26D+00 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.614D-01 0.309D+00 0.757D-01 0.554D+00 Coeff-En: 0.000D+00 0.262D+00 0.198D-01 0.718D+00 Coeff: 0.294D-01 0.285D+00 0.465D-01 0.639D+00 Gap= -0.149 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=2.71D-01 DE=-7.60D+00 OVMax= 8.99D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.79167782574 Delta-E= 0.343866102359 Rises=F Damp=F DIIS: error= 7.40D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13554392810 IErMin= 4 ErrMin= 5.22D-02 ErrMax= 7.40D-02 EMaxC= 1.00D-01 BMatC= 2.78D+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= -0.007 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.14D-03 MaxDP=4.03D-01 DE= 3.44D-01 OVMax= 9.16D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44336956688 Delta-E= -0.651691741147 Rises=F Damp=F DIIS: error= 5.68D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44336956688 IErMin= 4 ErrMin= 5.22D-02 ErrMax= 5.68D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 EnCoef did 6 forward-backward iterations Coeff-Com: 0.626D-02 0.229D-01-0.110D-01 0.351D+00 0.294D+00 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.223D+00 0.291D+00 0.486D+00 Coeff: 0.271D-02 0.991D-02-0.474D-02 0.278D+00 0.292D+00 0.422D+00 Gap= -0.080 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.37D-03 MaxDP=3.71D-01 DE=-6.52D-01 OVMax= 9.87D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81408689467 Delta-E= -0.370717327783 Rises=F Damp=F DIIS: error= 1.63D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81408689467 IErMin= 7 ErrMin= 1.63D-02 ErrMax= 1.63D-02 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 Coeff-Com: 0.380D-03 0.206D-02-0.813D-02 0.452D-01-0.188D-01 0.231D+00 Coeff-Com: 0.748D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 Coeff-En: 0.868D+00 Coeff: 0.318D-03 0.172D-02-0.680D-02 0.379D-01-0.158D-01 0.215D+00 Coeff: 0.768D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=5.57D-02 DE=-3.71D-01 OVMax= 7.94D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85809087095 Delta-E= -0.044003976282 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85809087095 IErMin= 8 ErrMin= 3.99D-03 ErrMax= 3.99D-03 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 1.48D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 Coeff-Com: 0.104D-02 0.425D-02-0.712D-02 0.245D-01-0.295D-01 0.107D+00 Coeff-Com: 0.380D+00 0.519D+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: 0.100D-02 0.408D-02-0.683D-02 0.235D-01-0.284D-01 0.103D+00 Coeff: 0.365D+00 0.539D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=1.68D-02 DE=-4.40D-02 OVMax= 2.81D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86351290283 Delta-E= -0.005422031885 Rises=F Damp=F DIIS: error= 3.72D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86351290283 IErMin= 9 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 1.88D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.571D-05 0.322D-03-0.121D-02 0.207D-01 0.271D-02 0.465D-02 Coeff-Com: -0.169D+00 0.212D+00 0.930D+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: 0.549D-05 0.310D-03-0.116D-02 0.199D-01 0.261D-02 0.448D-02 Coeff: -0.163D+00 0.204D+00 0.933D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.33D-04 MaxDP=1.21D-02 DE=-5.42D-03 OVMax= 2.89D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86589295865 Delta-E= -0.002380055813 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86589295865 IErMin=10 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 5.29D-04 BMatP= 6.39D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.667D-04-0.212D-03 0.530D-04 0.928D-02 0.458D-02-0.644D-02 Coeff-Com: -0.129D+00 0.720D-01 0.537D+00 0.513D+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: 0.660D-04-0.210D-03 0.524D-04 0.918D-02 0.453D-02-0.638D-02 Coeff: -0.128D+00 0.712D-01 0.531D+00 0.518D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=6.10D-03 DE=-2.38D-03 OVMax= 5.36D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86606285590 Delta-E= -0.000169897253 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86606285590 IErMin=11 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 5.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: -0.421D-04-0.945D-04 0.297D-03-0.802D-03 0.652D-03-0.828D-03 Coeff-Com: -0.975D-02-0.738D-02 0.473D-01 0.202D+00 0.768D+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: -0.419D-04-0.941D-04 0.295D-03-0.798D-03 0.649D-03-0.824D-03 Coeff: -0.970D-02-0.735D-02 0.471D-01 0.202D+00 0.769D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=3.04D-03 DE=-1.70D-04 OVMax= 2.83D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86609352583 Delta-E= -0.000030669925 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86609352583 IErMin=12 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 5.52D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.328D-04 0.245D-04 0.841D-04-0.157D-02-0.282D-03-0.171D-03 Coeff-Com: 0.138D-01-0.122D-01-0.467D-01-0.946D-02 0.258D+00 0.798D+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: 0.326D-04 0.244D-04 0.838D-04-0.157D-02-0.281D-03-0.170D-03 Coeff: 0.138D-01-0.121D-01-0.465D-01-0.942D-02 0.257D+00 0.799D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.64D-03 DE=-3.07D-05 OVMax= 2.64D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86610635089 Delta-E= -0.000012825064 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86610635089 IErMin=13 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.222D-05 0.683D-04-0.848D-04-0.478D-03-0.271D-03-0.322D-03 Coeff-Com: 0.857D-02-0.312D-02-0.347D-01-0.546D-01-0.131D+00 0.465D+00 Coeff-Com: 0.750D+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: 0.222D-05 0.681D-04-0.846D-04-0.477D-03-0.271D-03-0.321D-03 Coeff: 0.855D-02-0.311D-02-0.346D-01-0.545D-01-0.130D+00 0.464D+00 Coeff: 0.751D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.32D-03 DE=-1.28D-05 OVMax= 2.04D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86611302211 Delta-E= -0.000006671222 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86611302211 IErMin=14 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 6.77D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.107D-04-0.215D-05-0.289D-04 0.183D-03-0.115D-04-0.238D-03 Coeff-Com: -0.127D-02 0.241D-02-0.263D-02-0.143D-01-0.141D+00-0.871D-01 Coeff-Com: 0.321D+00 0.923D+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-04-0.214D-05-0.289D-04 0.183D-03-0.115D-04-0.237D-03 Coeff: -0.127D-02 0.241D-02-0.262D-02-0.143D-01-0.141D+00-0.869D-01 Coeff: 0.321D+00 0.923D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.56D-04 DE=-6.67D-06 OVMax= 1.42D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86611549802 Delta-E= -0.000002475908 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86611549802 IErMin=15 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.456D-05 0.146D-04 0.167D-03 0.529D-04-0.134D-03 Coeff-Com: -0.250D-02 0.108D-02 0.665D-02 0.567D-02-0.190D-01-0.168D+00 Coeff-Com: -0.565D-01 0.394D+00 0.838D+00 Coeff: 0.131D-05-0.456D-05 0.146D-04 0.167D-03 0.529D-04-0.134D-03 Coeff: -0.250D-02 0.108D-02 0.665D-02 0.567D-02-0.190D-01-0.168D+00 Coeff: -0.565D-01 0.394D+00 0.838D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=4.49D-04 DE=-2.48D-06 OVMax= 7.25D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86611617909 Delta-E= -0.000000681068 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86611617909 IErMin=16 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05 0.139D-05 0.756D-05 0.642D-04 0.525D-04-0.105D-03 Coeff-Com: -0.145D-02 0.187D-03 0.568D-02 0.775D-02 0.218D-01-0.777D-01 Coeff-Com: -0.119D+00 0.496D-02 0.509D+00 0.649D+00 Coeff: 0.326D-05 0.139D-05 0.756D-05 0.642D-04 0.525D-04-0.105D-03 Coeff: -0.145D-02 0.187D-03 0.568D-02 0.775D-02 0.218D-01-0.777D-01 Coeff: -0.119D+00 0.496D-02 0.509D+00 0.649D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=2.37D-04 DE=-6.81D-07 OVMax= 3.20D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86611635323 Delta-E= -0.000000174141 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86611635323 IErMin=17 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 9.47D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-05 0.137D-05-0.681D-05-0.387D-04 0.295D-04-0.681D-04 Coeff-Com: -0.520D-04-0.111D-03 0.179D-02 0.376D-02 0.232D-01 0.260D-01 Coeff-Com: -0.631D-01-0.189D+00-0.406D-01 0.479D+00 0.759D+00 Coeff: 0.174D-05 0.137D-05-0.681D-05-0.387D-04 0.295D-04-0.681D-04 Coeff: -0.520D-04-0.111D-03 0.179D-02 0.376D-02 0.232D-01 0.260D-01 Coeff: -0.631D-01-0.189D+00-0.406D-01 0.479D+00 0.759D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.74D-04 DE=-1.74D-07 OVMax= 2.01D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86611642925 Delta-E= -0.000000076023 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86611642925 IErMin=18 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 9.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-07-0.218D-06-0.107D-05-0.227D-04-0.212D-06-0.116D-04 Coeff-Com: 0.137D-03 0.130D-03 0.306D-03-0.162D-03 0.336D-02 0.138D-01 Coeff-Com: -0.658D-03-0.574D-01-0.714D-01 0.751D-01 0.224D+00 0.813D+00 Coeff: -0.111D-07-0.218D-06-0.107D-05-0.227D-04-0.212D-06-0.116D-04 Coeff: 0.137D-03 0.130D-03 0.306D-03-0.162D-03 0.336D-02 0.138D-01 Coeff: -0.658D-03-0.574D-01-0.714D-01 0.751D-01 0.224D+00 0.813D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=4.03D-05 DE=-7.60D-08 OVMax= 5.30D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86611643404 Delta-E= -0.000000004789 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86611643404 IErMin=19 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 7.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-06-0.360D-06 0.145D-05-0.547D-05-0.561D-05 0.248D-05 Coeff-Com: 0.701D-04 0.110D-03-0.580D-05-0.770D-03-0.234D-02 0.389D-02 Coeff-Com: 0.111D-01-0.126D-02-0.380D-01-0.387D-01 0.780D-03 0.461D+00 Coeff-Com: 0.604D+00 Coeff: -0.297D-06-0.360D-06 0.145D-05-0.547D-05-0.561D-05 0.248D-05 Coeff: 0.701D-04 0.110D-03-0.580D-05-0.770D-03-0.234D-02 0.389D-02 Coeff: 0.111D-01-0.126D-02-0.380D-01-0.387D-01 0.780D-03 0.461D+00 Coeff: 0.604D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.34D-05 DE=-4.79D-09 OVMax= 1.78D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86611643475 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 8.44D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611643475 IErMin=20 ErrMin= 8.44D-07 ErrMax= 8.44D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-07-0.393D-07 0.249D-06 0.185D-05-0.419D-06-0.169D-05 Coeff-Com: -0.726D-05 0.994D-05-0.165D-06-0.618D-04-0.860D-03-0.109D-02 Coeff-Com: 0.233D-02 0.774D-02-0.188D-02-0.212D-01-0.278D-01 0.350D-01 Coeff-Com: 0.217D+00 0.791D+00 Coeff: -0.602D-07-0.393D-07 0.249D-06 0.185D-05-0.419D-06-0.169D-05 Coeff: -0.726D-05 0.994D-05-0.165D-06-0.618D-04-0.860D-03-0.109D-02 Coeff: 0.233D-02 0.774D-02-0.188D-02-0.212D-01-0.278D-01 0.350D-01 Coeff: 0.217D+00 0.791D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=3.53D-06 DE=-7.07D-10 OVMax= 8.58D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86611643481 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611643481 IErMin=20 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-07 0.683D-07 0.668D-06 0.772D-07-0.661D-06-0.475D-05 Coeff-Com: -0.892D-05-0.268D-04 0.173D-04-0.109D-03-0.848D-03-0.665D-04 Coeff-Com: 0.292D-02 0.401D-02-0.378D-02-0.113D-01-0.425D-01-0.115D-01 Coeff-Com: 0.317D+00 0.746D+00 Coeff: 0.213D-07 0.683D-07 0.668D-06 0.772D-07-0.661D-06-0.475D-05 Coeff: -0.892D-05-0.268D-04 0.173D-04-0.109D-03-0.848D-03-0.665D-04 Coeff: 0.292D-02 0.401D-02-0.378D-02-0.113D-01-0.425D-01-0.115D-01 Coeff: 0.317D+00 0.746D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=1.38D-06 DE=-5.73D-11 OVMax= 3.63D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86611643483 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611643483 IErMin=20 ErrMin= 8.47D-08 ErrMax= 8.47D-08 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-08 0.112D-06 0.440D-07 0.266D-06-0.230D-05-0.547D-05 Coeff-Com: -0.471D-05 0.206D-04 0.566D-04-0.142D-03-0.391D-03 0.417D-04 Coeff-Com: 0.184D-02 0.146D-02-0.640D-03-0.232D-01-0.323D-01 0.387D-01 Coeff-Com: 0.337D+00 0.677D+00 Coeff: -0.132D-08 0.112D-06 0.440D-07 0.266D-06-0.230D-05-0.547D-05 Coeff: -0.471D-05 0.206D-04 0.566D-04-0.142D-03-0.391D-03 0.417D-04 Coeff: 0.184D-02 0.146D-02-0.640D-03-0.232D-01-0.323D-01 0.387D-01 Coeff: 0.337D+00 0.677D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=4.95D-07 DE=-2.55D-11 OVMax= 9.69D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86611643484 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86611643484 IErMin=20 ErrMin= 4.79D-08 ErrMax= 4.79D-08 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-07 0.292D-07 0.194D-06-0.379D-06-0.260D-05-0.604D-06 Coeff-Com: 0.124D-04 0.615D-04 0.489D-04-0.257D-03-0.418D-03 0.500D-03 Coeff-Com: 0.142D-02 0.135D-02-0.681D-02-0.158D-01-0.310D-01 0.804D-01 Coeff-Com: 0.391D+00 0.579D+00 Coeff: -0.904D-07 0.292D-07 0.194D-06-0.379D-06-0.260D-05-0.604D-06 Coeff: 0.124D-04 0.615D-04 0.489D-04-0.257D-03-0.418D-03 0.500D-03 Coeff: 0.142D-02 0.135D-02-0.681D-02-0.158D-01-0.310D-01 0.804D-01 Coeff: 0.391D+00 0.579D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=1.54D-07 DE=-8.64D-12 OVMax= 4.91D-07 SCF Done: E(UB+HF-LYP) = -1268.86611643 A.U. after 23 cycles Convg = 0.4895D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245700848397D+02 PE=-6.422915850365D+03 EE= 2.702838313480D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 14:00:44 2008, MaxMem= 1009254400 cpu: 1310.7 (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 14:01:05 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 14:01:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:02:30 2008, MaxMem= 1009254400 cpu: 249.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.28212171D+00-5.38333233D-03-8.91569399D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000229224 -0.000079029 -0.000044967 2 47 0.000002595 -0.000172889 0.000338771 3 47 0.000215070 0.000190025 -0.000141869 4 47 0.000276735 0.000150597 -0.000124540 5 47 -0.000227963 0.000011030 -0.000046040 6 47 -0.000048412 -0.000116752 -0.000020536 7 47 -0.000104347 -0.000063971 -0.000076064 8 7 0.000181876 0.000029266 0.000183202 9 6 -0.000075882 0.000036874 -0.000191350 10 6 -0.000075025 -0.000218643 0.000157621 11 6 0.000098565 0.000141366 -0.000078345 12 6 -0.000003416 -0.000034581 -0.000068941 13 6 -0.000029955 0.000074280 0.000051868 14 1 -0.000011420 -0.000024156 0.000002857 15 1 0.000014549 -0.000035547 0.000035170 16 1 -0.000001069 0.000087541 -0.000006016 17 1 0.000028360 -0.000012415 0.000013359 18 1 -0.000011038 0.000037003 0.000015821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338771 RMS 0.000119298 Leave Link 716 at Wed Jul 16 14:02:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283756 RMS 0.000072592 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 26 27 28 29 Trust test= 1.50D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00141 0.00232 0.01087 0.01245 Eigenvalues --- 0.01810 0.01962 0.02025 0.02156 0.02217 Eigenvalues --- 0.02369 0.02406 0.03131 0.03251 0.05033 Eigenvalues --- 0.05756 0.06371 0.07213 0.07968 0.08171 Eigenvalues --- 0.08763 0.09491 0.09602 0.09764 0.11004 Eigenvalues --- 0.11789 0.12751 0.15992 0.16013 0.16039 Eigenvalues --- 0.16215 0.16600 0.21525 0.21971 0.22208 Eigenvalues --- 0.23489 0.25144 0.31215 0.35016 0.35195 Eigenvalues --- 0.35351 0.36026 0.36390 0.42787 0.43514 Eigenvalues --- 0.47147 0.50389 0.526161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.81367808D-06. Quartic linear search produced a step of 0.17897. Iteration 1 RMS(Cart)= 0.00668930 RMS(Int)= 0.00004399 Iteration 2 RMS(Cart)= 0.00002389 RMS(Int)= 0.00003287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31355 -0.00003 0.00068 -0.00032 0.00033 5.31388 R2 5.32560 0.00002 -0.00134 -0.00017 -0.00146 5.32414 R3 5.34048 0.00001 -0.00068 0.00042 -0.00021 5.34027 R4 4.40690 -0.00011 0.00036 -0.00062 -0.00026 4.40664 R5 5.30780 0.00026 0.00270 0.00355 0.00621 5.31402 R6 5.39768 0.00007 -0.00119 0.00038 -0.00085 5.39683 R7 5.37016 -0.00018 0.00010 -0.00300 -0.00295 5.36721 R8 5.39234 0.00005 0.00188 0.00148 0.00329 5.39564 R9 5.31851 0.00015 -0.00116 0.00095 -0.00029 5.31822 R10 5.54193 -0.00003 0.00037 -0.00005 0.00037 5.54230 R11 5.23127 0.00026 -0.00101 0.00281 0.00186 5.23312 R12 5.23748 0.00006 0.00086 0.00099 0.00190 5.23938 R13 5.53291 0.00000 -0.00048 -0.00036 -0.00078 5.53212 R14 2.57015 0.00009 0.00000 0.00010 0.00009 2.57024 R15 2.57046 0.00003 0.00000 0.00006 0.00006 2.57052 R16 2.65524 -0.00008 0.00002 -0.00022 -0.00020 2.65504 R17 2.05151 0.00003 -0.00001 0.00005 0.00004 2.05155 R18 2.65968 0.00015 -0.00003 0.00026 0.00023 2.65992 R19 2.05136 -0.00005 0.00005 -0.00023 -0.00018 2.05118 R20 2.66033 -0.00001 -0.00003 -0.00002 -0.00005 2.66028 R21 2.05337 0.00000 0.00000 -0.00001 -0.00001 2.05336 R22 2.65475 0.00005 0.00003 0.00007 0.00010 2.65485 R23 2.05119 0.00000 0.00000 0.00002 0.00002 2.05121 R24 2.05143 0.00002 0.00000 0.00002 0.00003 2.05146 A1 2.08998 0.00009 0.00042 0.00102 0.00140 2.09138 A2 2.12387 -0.00028 -0.00072 -0.00204 -0.00275 2.12112 A3 2.06934 0.00019 0.00031 0.00101 0.00133 2.07067 A4 2.12596 -0.00006 -0.00077 -0.00121 -0.00194 2.12401 A5 2.12630 -0.00004 0.00085 -0.00014 0.00061 2.12691 A6 2.09382 0.00002 0.00012 -0.00055 -0.00042 2.09340 A7 2.99509 -0.00001 0.00464 -0.00133 0.00329 2.99838 A8 2.10295 -0.00003 -0.00074 -0.00036 -0.00108 2.10187 A9 2.03090 0.00009 -0.00005 0.00134 0.00127 2.03217 A10 2.98540 0.00005 0.00142 0.00080 0.00219 2.98759 A11 2.08604 0.00002 0.00060 0.00112 0.00166 2.08771 A12 2.07521 -0.00004 -0.00059 -0.00105 -0.00166 2.07354 A13 2.06314 -0.00003 0.00118 -0.00122 -0.00008 2.06306 A14 2.13417 0.00003 0.00023 0.00081 0.00095 2.13511 A15 2.05986 -0.00001 0.00015 0.00026 0.00027 2.06012 A16 2.07206 -0.00003 0.00196 0.00022 0.00203 2.07410 A17 2.10132 0.00005 0.00075 0.00068 0.00143 2.10275 A18 2.10685 -0.00005 -0.00075 -0.00060 -0.00135 2.10550 A19 2.07502 0.00000 0.00000 -0.00008 -0.00008 2.07493 A20 2.13317 0.00001 -0.00001 0.00012 0.00010 2.13327 A21 2.02955 -0.00003 0.00003 -0.00008 -0.00005 2.02950 A22 2.12047 0.00002 -0.00002 -0.00004 -0.00005 2.12041 A23 2.07485 -0.00001 0.00002 -0.00004 -0.00002 2.07483 A24 2.09017 0.00004 -0.00003 0.00023 0.00020 2.09037 A25 2.11817 -0.00004 0.00001 -0.00019 -0.00018 2.11799 A26 2.07532 0.00000 -0.00001 -0.00001 -0.00002 2.07530 A27 2.10423 -0.00003 -0.00001 -0.00012 -0.00013 2.10411 A28 2.10363 0.00003 0.00002 0.00013 0.00015 2.10378 A29 2.07467 0.00000 0.00001 0.00000 0.00000 2.07467 A30 2.11761 0.00002 0.00001 0.00007 0.00008 2.11770 A31 2.09091 -0.00002 -0.00002 -0.00007 -0.00009 2.09082 A32 2.13335 -0.00001 0.00000 0.00003 0.00002 2.13337 A33 2.02982 0.00000 0.00004 0.00004 0.00009 2.02991 A34 2.12002 0.00000 -0.00004 -0.00007 -0.00011 2.11991 A35 3.12759 0.00006 -0.00195 0.00250 0.00055 3.12815 A36 3.12306 0.00008 -0.00121 0.00379 0.00261 3.12568 A37 3.16871 -0.00023 0.00004 -0.00121 -0.00117 3.16754 A38 3.13898 0.00000 0.00121 0.00020 0.00142 3.14040 D1 2.93273 0.00003 0.00920 -0.01830 -0.00909 2.92364 D2 -0.21376 0.00005 0.00859 -0.01861 -0.01003 -0.22379 D3 -0.19981 -0.00005 0.01454 -0.01761 -0.00307 -0.20288 D4 2.93689 -0.00003 0.01392 -0.01793 -0.00401 2.93288 D5 0.16195 -0.00005 0.00184 0.00556 0.00738 0.16933 D6 -2.98118 0.00001 -0.00050 0.00247 0.00194 -2.97924 D7 0.16136 0.00004 -0.00825 -0.00442 -0.01272 0.14864 D8 -2.97874 -0.00001 -0.00599 -0.00142 -0.00744 -2.98618 D9 3.10790 -0.00003 0.00947 -0.01598 -0.00651 3.10139 D10 -0.03569 -0.00005 0.00906 -0.01608 -0.00703 -0.04272 D11 -0.03521 0.00002 0.00716 -0.01904 -0.01188 -0.04709 D12 3.10438 0.00001 0.00675 -0.01914 -0.01240 3.09198 D13 -0.30677 -0.00001 0.00195 -0.00994 -0.00797 -0.31475 D14 0.11678 0.00011 0.00116 0.01412 0.01529 0.13207 D15 0.20639 -0.00012 -0.00771 -0.01307 -0.02077 0.18562 D16 -0.34925 0.00005 0.01120 0.00801 0.01923 -0.33002 D17 3.13895 0.00000 -0.00055 0.00018 -0.00037 3.13859 D18 -0.00211 -0.00001 -0.00079 0.00044 -0.00035 -0.00246 D19 -0.00067 0.00002 -0.00014 0.00029 0.00014 -0.00053 D20 3.14145 0.00001 -0.00039 0.00055 0.00016 -3.14158 D21 -3.13792 -0.00002 0.00042 -0.00079 -0.00037 -3.13830 D22 0.00316 -0.00001 -0.00003 0.00017 0.00014 0.00330 D23 0.00170 -0.00004 0.00001 -0.00089 -0.00088 0.00082 D24 -3.14040 -0.00002 -0.00043 0.00007 -0.00037 -3.14077 D25 -0.00048 0.00000 0.00019 0.00019 0.00038 -0.00009 D26 3.14004 0.00002 0.00004 0.00107 0.00111 3.14114 D27 3.14056 0.00002 0.00045 -0.00008 0.00036 3.14092 D28 -0.00211 0.00004 0.00030 0.00079 0.00109 -0.00102 D29 0.00062 -0.00001 -0.00010 -0.00008 -0.00018 0.00044 D30 -3.14093 -0.00001 -0.00013 -0.00009 -0.00022 -3.14115 D31 -3.13987 -0.00003 0.00005 -0.00097 -0.00092 -3.14079 D32 0.00176 -0.00003 0.00003 -0.00099 -0.00096 0.00080 D33 0.00033 -0.00001 -0.00002 -0.00048 -0.00051 -0.00017 D34 -3.14114 0.00000 -0.00002 -0.00039 -0.00041 -3.14155 D35 -3.14130 -0.00001 0.00000 -0.00047 -0.00047 3.14142 D36 0.00041 -0.00001 0.00000 -0.00038 -0.00038 0.00004 D37 -0.00154 0.00003 0.00007 0.00100 0.00107 -0.00047 D38 3.14059 0.00002 0.00054 -0.00001 0.00053 3.14112 D39 3.13994 0.00003 0.00007 0.00090 0.00098 3.14092 D40 -0.00112 0.00001 0.00054 -0.00010 0.00043 -0.00068 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.026990 0.001800 NO RMS Displacement 0.006690 0.001200 NO Predicted change in Energy=-4.894948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:02:51 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 0.079893 0.040608 0.007278 2 47 0 0.013900 -0.151467 2.811919 3 47 0 1.804612 1.626873 1.571546 4 47 0 1.999075 1.088766 4.448054 5 47 0 -0.014628 -0.390583 5.641899 6 47 0 -2.017566 -1.624248 4.174454 7 47 0 -1.719521 -1.739166 1.264460 8 7 0 0.085019 0.165322 -2.321271 9 6 0 -0.723507 -0.643714 -3.057245 10 6 0 -0.752632 -0.597087 -4.461156 11 6 0 0.083199 0.318000 -5.128424 12 6 0 0.920460 1.155201 -4.366933 13 6 0 0.893225 1.049076 -2.966327 14 1 0 0.082319 0.377365 -6.213392 15 1 0 -1.350575 -1.332481 -2.499586 16 1 0 -1.413278 -1.261715 -5.008866 17 1 0 1.580583 1.875006 -4.840564 18 1 0 1.521346 1.673387 -2.338477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811985 0.000000 3 Ag 2.817415 2.812057 0.000000 4 Ag 4.949989 2.855877 2.932861 0.000000 5 Ag 5.651886 2.840207 4.893622 2.769249 0.000000 6 Ag 4.953427 2.855248 5.652784 4.854761 2.772559 7 Ag 2.825950 2.814279 4.883035 5.653355 4.887464 8 N 2.331892 5.143448 4.499684 7.095077 7.983172 9 C 3.241149 5.935753 5.742182 8.169667 8.731649 10 C 4.589842 7.326921 6.919464 9.475654 10.132078 11 C 5.143188 7.954510 7.040313 9.796611 10.794050 12 C 4.591578 7.352900 6.022435 8.880980 10.170573 13 C 3.243584 5.966794 4.664415 7.496501 8.774871 14 H 6.229778 9.041049 8.070490 10.855711 11.880533 15 H 3.196245 5.609695 5.940294 8.084077 8.303957 16 H 5.393264 8.027089 7.874044 10.324836 10.777471 17 H 5.396170 8.069794 6.420819 9.331223 10.842491 18 H 3.200987 5.668250 3.920546 6.828397 8.384843 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927474 0.000000 8 N 7.058178 4.443074 0.000000 9 C 7.411714 4.568281 1.360114 0.000000 10 C 8.787997 5.917930 2.421164 1.404987 0.000000 11 C 9.732886 6.953466 2.811302 2.421869 1.407567 12 C 9.450536 6.859989 2.421271 2.766588 2.424589 13 C 8.161502 5.700903 1.360263 2.342568 2.766444 14 H 10.785329 7.977756 3.897893 3.413681 2.171872 15 H 6.713630 3.803887 2.082340 1.085632 2.178554 16 H 9.210318 6.298917 3.391827 2.160216 1.085435 17 H 10.318043 7.824592 3.392133 3.851365 3.420393 18 H 8.112741 5.927047 2.082688 3.305291 3.851207 11 12 13 14 15 11 C 0.000000 12 C 1.407757 0.000000 13 C 2.421833 1.404885 0.000000 14 H 1.086591 2.171847 3.413531 0.000000 15 H 3.419149 3.851383 3.305193 4.332333 0.000000 16 H 2.179275 3.420511 3.851192 2.524733 2.511060 17 H 2.179287 1.085453 2.160414 2.524358 4.935569 18 H 3.418939 2.178121 1.085585 4.331909 4.160424 16 17 18 16 H 0.000000 17 H 4.339419 0.000000 18 H 4.935364 2.510896 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 2.099213 -0.041423 -0.002336 2 47 0 -0.712441 -0.001715 0.014519 3 47 0 0.654850 -2.452095 0.198421 4 47 0 -2.248394 -2.398531 -0.213862 5 47 0 -3.552065 0.037548 -0.027583 6 47 0 -2.184186 2.435968 0.224548 7 47 0 0.714979 2.415799 -0.181092 8 7 0 4.430925 -0.014007 -0.011696 9 6 0 5.106495 1.157558 -0.156444 10 6 0 6.510202 1.217059 -0.163729 11 6 0 7.241969 0.023757 -0.016109 12 6 0 6.542990 -1.189044 0.133300 13 6 0 5.138279 -1.167189 0.130211 14 1 0 8.328463 0.038265 -0.017430 15 1 0 4.500422 2.051527 -0.266413 16 1 0 7.008440 2.174058 -0.282396 17 1 0 7.067487 -2.132174 0.249986 18 1 0 4.557202 -2.077340 0.241881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1928228 0.0871313 0.0602909 Leave Link 202 at Wed Jul 16 14:03:02 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 1826.5217887691 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:03:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4345 LenP2D= 18258. 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 14:03:30 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:03:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7573 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= 10068.6608029449 Leave Link 401 at Wed Jul 16 14:04:01 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= -1268.86600992860 DIIS: error= 9.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86600992860 IErMin= 1 ErrMin= 9.47D-04 ErrMax= 9.47D-04 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-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=1.37D-04 MaxDP=2.87D-03 OVMax= 3.62D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86612234778 Delta-E= -0.000112419180 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86612234778 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.962D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.961D-01 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.95D-04 DE=-1.12D-04 OVMax= 5.37D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86612395725 Delta-E= -0.000001609471 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86612395725 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.393D+00 0.645D+00 Coeff: -0.375D-01 0.393D+00 0.645D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=2.98D-04 DE=-1.61D-06 OVMax= 5.98D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86612400809 Delta-E= -0.000000050847 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86612400809 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-02 0.654D-01 0.452D+00 0.491D+00 Coeff: -0.769D-02 0.654D-01 0.452D+00 0.491D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.16D-04 DE=-5.08D-08 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86612411542 Delta-E= -0.000000107329 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86612411542 IErMin= 5 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.791D-02 0.210D+00 0.275D+00 0.509D+00 Coeff: -0.168D-02 0.791D-02 0.210D+00 0.275D+00 0.509D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=2.69D-05 DE=-1.07D-07 OVMax= 6.19D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86612412169 Delta-E= -0.000000006264 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86612412169 IErMin= 6 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-03-0.118D-01 0.202D-01 0.455D-01 0.301D+00 0.645D+00 Coeff: 0.845D-03-0.118D-01 0.202D-01 0.455D-01 0.301D+00 0.645D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.63D-05 DE=-6.26D-09 OVMax= 7.92D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86612412313 Delta-E= -0.000000001447 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86612412313 IErMin= 7 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-03-0.704D-02-0.729D-02-0.844D-03 0.116D+00 0.354D+00 Coeff-Com: 0.544D+00 Coeff: 0.595D-03-0.704D-02-0.729D-02-0.844D-03 0.116D+00 0.354D+00 Coeff: 0.544D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=6.80D-06 DE=-1.45D-09 OVMax= 3.86D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86612412344 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86612412344 IErMin= 8 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.118D-02-0.859D-02-0.128D-01-0.130D-01 0.554D-01 Coeff-Com: 0.340D+00 0.640D+00 Coeff: 0.140D-03-0.118D-02-0.859D-02-0.128D-01-0.130D-01 0.554D-01 Coeff: 0.340D+00 0.640D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=6.50D-06 DE=-3.10D-10 OVMax= 3.79D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86612412362 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86612412362 IErMin= 9 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.297D-02-0.645D-03-0.831D-02-0.755D-01-0.140D+00 Coeff-Com: -0.772D-01 0.382D+00 0.917D+00 Coeff: -0.221D-03 0.297D-02-0.645D-03-0.831D-02-0.755D-01-0.140D+00 Coeff: -0.772D-01 0.382D+00 0.917D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=6.05D-06 DE=-1.79D-10 OVMax= 4.72D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86612412376 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86612412376 IErMin=10 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 9.17D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.184D-02 0.145D-02-0.218D-02-0.395D-01-0.836D-01 Coeff-Com: -0.123D+00 0.594D-01 0.522D+00 0.664D+00 Coeff: -0.148D-03 0.184D-02 0.145D-02-0.218D-02-0.395D-01-0.836D-01 Coeff: -0.123D+00 0.594D-01 0.522D+00 0.664D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=2.13D-06 DE=-1.36D-10 OVMax= 1.83D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86612412379 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86612412379 IErMin=11 ErrMin= 7.96D-08 ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 9.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.352D-03 0.744D-03 0.195D-02 0.105D-01 0.191D-01 Coeff-Com: -0.145D-01-0.102D+00-0.785D-01 0.175D+00 0.988D+00 Coeff: 0.219D-04-0.352D-03 0.744D-03 0.195D-02 0.105D-01 0.191D-01 Coeff: -0.145D-01-0.102D+00-0.785D-01 0.175D+00 0.988D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=1.56D-06 DE=-3.05D-11 OVMax= 1.12D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86612412378 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86612412379 IErMin=12 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.606D-03-0.202D-04 0.142D-02 0.139D-01 0.296D-01 Coeff-Com: 0.225D-01-0.658D-01-0.148D+00-0.926D-01 0.419D+00 0.820D+00 Coeff: 0.455D-04-0.606D-03-0.202D-04 0.142D-02 0.139D-01 0.296D-01 Coeff: 0.225D-01-0.658D-01-0.148D+00-0.926D-01 0.419D+00 0.820D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=7.52D-07 DE= 1.14D-11 OVMax= 5.20D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86612412378 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.86612412379 IErMin=13 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04-0.180D-03-0.181D-03 0.194D-03 0.358D-02 0.858D-02 Coeff-Com: 0.903D-02-0.112D-01-0.369D-01-0.749D-01-0.709D-01 0.429D+00 Coeff-Com: 0.744D+00 Coeff: 0.148D-04-0.180D-03-0.181D-03 0.194D-03 0.358D-02 0.858D-02 Coeff: 0.903D-02-0.112D-01-0.369D-01-0.749D-01-0.709D-01 0.429D+00 Coeff: 0.744D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=2.75D-07 DE=-1.82D-12 OVMax= 2.32D-06 SCF Done: E(UB+HF-LYP) = -1268.86612412 A.U. after 13 cycles Convg = 0.8401D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245698013213D+02 PE=-6.422678123847D+03 EE= 2.702720409633D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:07:35 2008, MaxMem= 1009254400 cpu: 807.9 (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= 18258. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:07:57 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 14:08:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:09:21 2008, MaxMem= 1009254400 cpu: 249.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.28043304D+00-3.15916400D-03-9.72832623D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000278153 -0.000101407 -0.000043324 2 47 0.000051487 -0.000117607 0.000237690 3 47 0.000152199 0.000117162 -0.000052899 4 47 0.000205915 0.000128664 -0.000111023 5 47 -0.000207539 -0.000018597 -0.000040836 6 47 0.000021296 -0.000036257 -0.000006324 7 47 -0.000079909 -0.000060149 -0.000076814 8 7 0.000185754 0.000091687 0.000107064 9 6 -0.000071402 0.000009249 -0.000069893 10 6 -0.000012786 -0.000069161 0.000076426 11 6 0.000058790 0.000067881 -0.000034539 12 6 -0.000024057 -0.000014110 -0.000038307 13 6 0.000009035 0.000006789 0.000011412 14 1 -0.000002739 -0.000015561 -0.000001077 15 1 0.000015550 -0.000014603 0.000031219 16 1 -0.000016236 0.000011512 -0.000025743 17 1 0.000007255 -0.000002492 0.000010292 18 1 -0.000014461 0.000016999 0.000026675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278153 RMS 0.000088963 Leave Link 716 at Wed Jul 16 14:09:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253350 RMS 0.000057038 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 26 27 28 29 30 Trust test= 1.57D+00 RLast= 4.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00140 0.00210 0.00842 0.01244 Eigenvalues --- 0.01802 0.01972 0.02023 0.02146 0.02213 Eigenvalues --- 0.02379 0.02397 0.02541 0.03212 0.05043 Eigenvalues --- 0.05802 0.05925 0.07101 0.07843 0.08257 Eigenvalues --- 0.08543 0.09421 0.09500 0.09713 0.10784 Eigenvalues --- 0.11781 0.12558 0.15990 0.16012 0.16041 Eigenvalues --- 0.16208 0.16641 0.20850 0.21660 0.22105 Eigenvalues --- 0.23509 0.25159 0.31257 0.35016 0.35192 Eigenvalues --- 0.35352 0.35997 0.36394 0.42788 0.43521 Eigenvalues --- 0.47130 0.50258 0.525361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.15112444D-06. Quartic linear search produced a step of 1.96713. Iteration 1 RMS(Cart)= 0.02685644 RMS(Int)= 0.00036156 Iteration 2 RMS(Cart)= 0.00030702 RMS(Int)= 0.00007407 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31388 -0.00003 0.00065 -0.00112 -0.00056 5.31332 R2 5.32414 0.00004 -0.00288 0.00191 -0.00086 5.32328 R3 5.34027 -0.00001 -0.00041 0.00016 -0.00017 5.34010 R4 4.40664 -0.00009 -0.00051 -0.00092 -0.00143 4.40521 R5 5.31402 0.00015 0.01222 -0.00227 0.00986 5.32388 R6 5.39683 0.00006 -0.00167 0.00121 -0.00060 5.39622 R7 5.36721 -0.00012 -0.00580 -0.00091 -0.00685 5.36036 R8 5.39564 0.00000 0.00648 -0.00268 0.00366 5.39930 R9 5.31822 0.00013 -0.00057 0.00214 0.00150 5.31971 R10 5.54230 -0.00005 0.00073 -0.00093 -0.00008 5.54222 R11 5.23312 0.00020 0.00365 0.00203 0.00582 5.23894 R12 5.23938 0.00000 0.00373 -0.00140 0.00244 5.24182 R13 5.53212 0.00001 -0.00154 0.00108 -0.00035 5.53178 R14 2.57024 0.00005 0.00019 -0.00001 0.00018 2.57042 R15 2.57052 -0.00001 0.00012 -0.00012 -0.00001 2.57052 R16 2.65504 -0.00002 -0.00038 0.00028 -0.00010 2.65494 R17 2.05155 0.00002 0.00008 -0.00004 0.00004 2.05159 R18 2.65992 0.00007 0.00046 -0.00014 0.00032 2.66023 R19 2.05118 0.00002 -0.00036 0.00047 0.00011 2.05129 R20 2.66028 -0.00001 -0.00011 -0.00004 -0.00014 2.66013 R21 2.05336 0.00000 -0.00002 0.00002 0.00000 2.05336 R22 2.65485 0.00003 0.00019 -0.00003 0.00017 2.65501 R23 2.05121 0.00000 0.00003 -0.00003 0.00000 2.05121 R24 2.05146 0.00002 0.00005 0.00001 0.00006 2.05152 A1 2.09138 0.00006 0.00275 -0.00001 0.00266 2.09404 A2 2.12112 -0.00025 -0.00541 -0.00084 -0.00623 2.11489 A3 2.07067 0.00019 0.00262 0.00087 0.00350 2.07417 A4 2.12401 -0.00003 -0.00382 0.00058 -0.00317 2.12085 A5 2.12691 -0.00003 0.00121 -0.00098 0.00022 2.12713 A6 2.09340 0.00001 -0.00083 -0.00070 -0.00160 2.09180 A7 2.99838 -0.00002 0.00648 -0.00600 0.00045 2.99883 A8 2.10187 -0.00002 -0.00213 0.00071 -0.00138 2.10049 A9 2.03217 0.00006 0.00249 0.00048 0.00286 2.03503 A10 2.98759 0.00005 0.00430 -0.00229 0.00195 2.98954 A11 2.08771 0.00001 0.00328 0.00009 0.00318 2.09089 A12 2.07354 -0.00002 -0.00327 0.00028 -0.00307 2.07048 A13 2.06306 -0.00003 -0.00015 -0.00201 -0.00237 2.06069 A14 2.13511 0.00002 0.00186 -0.00017 0.00138 2.13649 A15 2.06012 0.00001 0.00053 0.00056 0.00076 2.06089 A16 2.07410 -0.00004 0.00400 -0.00252 0.00135 2.07545 A17 2.10275 -0.00001 0.00282 -0.00068 0.00214 2.10489 A18 2.10550 0.00000 -0.00265 0.00054 -0.00211 2.10339 A19 2.07493 0.00002 -0.00016 0.00014 -0.00003 2.07491 A20 2.13327 -0.00001 0.00020 -0.00017 0.00003 2.13330 A21 2.02950 -0.00003 -0.00009 -0.00010 -0.00019 2.02931 A22 2.12041 0.00003 -0.00011 0.00028 0.00017 2.12058 A23 2.07483 -0.00001 -0.00003 0.00003 0.00000 2.07483 A24 2.09037 0.00002 0.00039 -0.00002 0.00037 2.09074 A25 2.11799 -0.00002 -0.00036 -0.00001 -0.00037 2.11762 A26 2.07530 0.00000 -0.00005 0.00000 -0.00005 2.07525 A27 2.10411 -0.00001 -0.00025 0.00001 -0.00024 2.10387 A28 2.10378 0.00002 0.00030 -0.00001 0.00028 2.10407 A29 2.07467 0.00001 0.00001 0.00005 0.00006 2.07473 A30 2.11770 0.00001 0.00016 -0.00003 0.00013 2.11783 A31 2.09082 -0.00001 -0.00017 -0.00002 -0.00019 2.09063 A32 2.13337 -0.00001 0.00004 -0.00005 -0.00001 2.13336 A33 2.02991 -0.00002 0.00017 -0.00028 -0.00011 2.02980 A34 2.11991 0.00002 -0.00021 0.00032 0.00012 2.12002 A35 3.12815 0.00006 0.00109 0.00436 0.00530 3.13345 A36 3.12568 0.00006 0.00514 0.00420 0.00944 3.13512 A37 3.16754 -0.00023 -0.00230 -0.00160 -0.00389 3.16365 A38 3.14040 -0.00001 0.00279 -0.00185 0.00095 3.14135 D1 2.92364 0.00003 -0.01788 -0.02359 -0.04149 2.88215 D2 -0.22379 0.00005 -0.01973 -0.02242 -0.04208 -0.26587 D3 -0.20288 -0.00005 -0.00604 -0.02948 -0.03556 -0.23844 D4 2.93288 -0.00003 -0.00788 -0.02831 -0.03615 2.89673 D5 0.16933 -0.00004 0.01451 -0.00113 0.01336 0.18268 D6 -2.97924 0.00001 0.00383 0.00205 0.00586 -2.97337 D7 0.14864 0.00004 -0.02502 0.01022 -0.01486 0.13378 D8 -2.98618 -0.00002 -0.01464 0.00713 -0.00751 -2.99369 D9 3.10139 -0.00003 -0.01280 -0.02306 -0.03587 3.06553 D10 -0.04272 -0.00004 -0.01382 -0.02230 -0.03614 -0.07886 D11 -0.04709 0.00002 -0.02336 -0.01992 -0.04328 -0.09036 D12 3.09198 0.00001 -0.02438 -0.01915 -0.04355 3.04843 D13 -0.31475 0.00000 -0.01568 -0.00819 -0.02378 -0.33853 D14 0.13207 0.00008 0.03007 0.00832 0.03840 0.17047 D15 0.18562 -0.00009 -0.04086 0.00091 -0.03998 0.14564 D16 -0.33002 0.00003 0.03783 -0.01031 0.02755 -0.30247 D17 3.13859 0.00001 -0.00072 0.00150 0.00077 3.13936 D18 -0.00246 -0.00001 -0.00069 0.00049 -0.00021 -0.00267 D19 -0.00053 0.00002 0.00028 0.00075 0.00104 0.00051 D20 -3.14158 0.00000 0.00032 -0.00027 0.00006 -3.14151 D21 -3.13830 0.00000 -0.00074 0.00029 -0.00043 -3.13873 D22 0.00330 -0.00001 0.00028 -0.00090 -0.00061 0.00269 D23 0.00082 -0.00002 -0.00174 0.00105 -0.00070 0.00011 D24 -3.14077 -0.00002 -0.00072 -0.00014 -0.00088 3.14153 D25 -0.00009 -0.00001 0.00075 -0.00135 -0.00061 -0.00070 D26 3.14114 0.00000 0.00218 -0.00173 0.00045 3.14159 D27 3.14092 0.00001 0.00072 -0.00029 0.00042 3.14135 D28 -0.00102 0.00002 0.00214 -0.00066 0.00148 0.00045 D29 0.00044 0.00000 -0.00036 0.00019 -0.00018 0.00026 D30 -3.14115 0.00000 -0.00043 0.00009 -0.00034 -3.14149 D31 -3.14079 -0.00001 -0.00181 0.00057 -0.00125 3.14114 D32 0.00080 -0.00001 -0.00189 0.00048 -0.00141 -0.00061 D33 -0.00017 0.00001 -0.00099 0.00149 0.00049 0.00032 D34 -3.14155 0.00000 -0.00081 0.00047 -0.00034 3.14129 D35 3.14142 0.00000 -0.00092 0.00158 0.00066 -3.14111 D36 0.00004 0.00000 -0.00074 0.00056 -0.00018 -0.00014 D37 -0.00047 0.00000 0.00210 -0.00217 -0.00006 -0.00053 D38 3.14112 0.00001 0.00104 -0.00092 0.00012 3.14124 D39 3.14092 0.00001 0.00192 -0.00117 0.00076 -3.14151 D40 -0.00068 0.00001 0.00086 0.00009 0.00094 0.00026 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.084283 0.001800 NO RMS Displacement 0.026896 0.001200 NO Predicted change in Energy=-5.686884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:09:43 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.075475 0.032221 0.007280 2 47 0 0.015607 -0.156066 2.812016 3 47 0 1.832873 1.594274 1.558666 4 47 0 2.037700 1.044165 4.432138 5 47 0 -0.021731 -0.364362 5.640694 6 47 0 -2.035736 -1.595797 4.184120 7 47 0 -1.761256 -1.703606 1.271722 8 7 0 0.081862 0.160602 -2.320308 9 6 0 -0.708660 -0.661684 -3.061311 10 6 0 -0.733782 -0.611875 -4.465135 11 6 0 0.086414 0.321278 -5.127120 12 6 0 0.904240 1.172718 -4.360455 13 6 0 0.874490 1.062064 -2.960163 14 1 0 0.088229 0.383118 -6.211947 15 1 0 -1.323736 -1.364287 -2.507529 16 1 0 -1.380018 -1.287031 -5.017261 17 1 0 1.552095 1.906415 -4.829697 18 1 0 1.487860 1.696996 -2.328340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811687 0.000000 3 Ag 2.816959 2.817274 0.000000 4 Ag 4.945071 2.855557 2.932817 0.000000 5 Ag 5.648192 2.836582 4.892725 2.772329 0.000000 6 Ag 4.955163 2.857184 5.660009 4.860431 2.773852 7 Ag 2.825860 2.815072 4.886319 5.654250 4.889523 8 N 2.331134 5.142511 4.490868 7.085302 7.978963 9 C 3.242317 5.939376 5.735235 8.161139 8.734137 10 C 4.590452 7.329821 6.909486 9.464938 10.133906 11 C 5.142542 7.953789 7.026405 9.783123 10.790162 12 C 4.589629 7.348448 6.006335 8.866282 10.160857 13 C 3.241099 5.961508 4.649899 7.483281 8.764282 14 H 6.229131 9.040349 8.055626 10.841308 11.876696 15 H 3.198795 5.617046 5.937273 8.078297 8.311955 16 H 5.394896 8.032711 7.865584 10.315349 10.783704 17 H 5.393455 8.062903 6.402144 9.314552 10.828778 18 H 3.197097 5.659031 3.903640 6.814146 8.368606 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927290 0.000000 8 N 7.062347 4.446912 0.000000 9 C 7.424956 4.579162 1.360208 0.000000 10 C 8.801864 5.929511 2.421215 1.404932 0.000000 11 C 9.740528 6.961265 2.811411 2.421967 1.407735 12 C 9.450815 6.862909 2.421340 2.766632 2.424633 13 C 8.159315 5.701309 1.360260 2.342627 2.766505 14 H 10.793773 7.986257 3.898001 3.413671 2.171880 15 H 6.733403 3.819594 2.082317 1.085653 2.178621 16 H 9.229882 6.314284 3.392093 2.160445 1.085496 17 H 10.314403 7.825461 3.392120 3.851407 3.420514 18 H 8.103725 5.922946 2.082643 3.305347 3.851294 11 12 13 14 15 11 C 0.000000 12 C 1.407681 0.000000 13 C 2.421886 1.404973 0.000000 14 H 1.086590 2.171949 3.413689 0.000000 15 H 3.419343 3.851442 3.305185 4.332410 0.000000 16 H 2.179255 3.420467 3.851326 2.524366 2.511552 17 H 2.179298 1.085456 2.160378 2.524668 4.935621 18 H 3.419038 2.178295 1.085616 4.332164 4.160364 16 17 18 16 H 0.000000 17 H 4.339420 0.000000 18 H 4.935528 2.510929 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 -2.097147 -0.032310 0.004628 2 47 0 0.714326 -0.000661 -0.009459 3 47 0 -0.665322 -2.449664 -0.199170 4 47 0 2.235402 -2.405364 0.231240 5 47 0 3.550758 0.024549 0.005033 6 47 0 2.194807 2.434510 -0.213464 7 47 0 -0.707178 2.422478 0.170413 8 7 0 -4.428139 -0.007372 0.011329 9 6 0 -5.107621 1.155974 0.198662 10 6 0 -6.511461 1.210822 0.206391 11 6 0 -7.239401 0.021550 0.012864 12 6 0 -6.536430 -1.182447 -0.181533 13 6 0 -5.131711 -1.156465 -0.175432 14 1 0 -8.325931 0.032845 0.013695 15 1 0 -4.504319 2.046875 0.343454 16 1 0 -7.013219 2.161143 0.359466 17 1 0 -7.057664 -2.122257 -0.334129 18 1 0 -4.547544 -2.059876 -0.320895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924834 0.0871959 0.0602994 Leave Link 202 at Wed Jul 16 14:09:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.4029302470 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 14:10:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4345 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 14:10:22 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:10:33 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= 0.7625 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= 10068.9374990547 Leave Link 401 at Wed Jul 16 14:10:53 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= -1263.58195852402 DIIS: error= 1.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.58195852402 IErMin= 1 ErrMin= 1.75D-01 ErrMax= 1.75D-01 EMaxC= 1.00D-01 BMatC= 5.89D+00 BMatP= 5.89D+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=2.70D-02 MaxDP=1.01D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47039480265 Delta-E= -3.888436278627 Rises=F Damp=F DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47039480265 IErMin= 2 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 8.25D+00 BMatP= 5.89D+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= 0.438 Goal= None Shift= 0.000 RMSDP=2.10D-02 MaxDP=6.16D-01 DE=-3.89D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53710087365 Delta-E= 6.933293928998 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47039480265 IErMin= 3 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 5.89D+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= -0.035 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.81D-01 DE= 6.93D+00 OVMax= 9.93D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13045821828 Delta-E= -7.593357344627 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13045821828 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 5.23D-02 EMaxC= 1.00D-01 BMatC= 2.47D+00 BMatP= 5.89D+00 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.121D+00 0.287D+00 0.728D-01 0.520D+00 Coeff-En: 0.000D+00 0.265D+00 0.221D-01 0.713D+00 Coeff: 0.575D-01 0.275D+00 0.463D-01 0.621D+00 Gap= -0.153 Goal= None Shift= 0.000 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.96D-03 MaxDP=2.62D-01 DE=-7.59D+00 OVMax= 9.09D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.95414074386 Delta-E= 0.176317474416 Rises=F Damp=F DIIS: error= 6.29D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13045821828 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 6.29D-02 EMaxC= 1.00D-01 BMatC= 2.42D+00 BMatP= 2.47D+00 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 Coeff-Com: 0.435D-01 0.984D-01-0.699D-01 0.518D+00 0.410D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.545D+00 0.455D+00 Coeff: 0.162D-01 0.365D-01-0.260D-01 0.535D+00 0.438D+00 Gap= 0.005 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.04D-03 MaxDP=2.69D-01 DE= 1.76D-01 OVMax= 4.89D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.73049173142 Delta-E= -0.776350987557 Rises=F Damp=F DIIS: error= 4.10D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.73049173142 IErMin= 6 ErrMin= 4.10D-02 ErrMax= 4.10D-02 EMaxC= 1.00D-01 BMatC= 5.24D-01 BMatP= 2.42D+00 IDIUse=3 WtCom= 5.90D-01 WtEn= 4.10D-01 EnCoef did 3 forward-backward iterations Coeff-Com: 0.812D-02 0.159D-01-0.296D-01 0.320D+00 0.266D+00 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.579D-01 0.396D-01 0.903D+00 Coeff: 0.479D-02 0.935D-02-0.174D-01 0.212D+00 0.173D+00 0.618D+00 Gap= 0.034 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.40D-03 MaxDP=2.19D-01 DE=-7.76D-01 OVMax= 2.33D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.75006149302 Delta-E= -0.019569761604 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.75006149302 IErMin= 6 ErrMin= 4.10D-02 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 4.24D-01 BMatP= 5.24D-01 IDIUse=3 WtCom= 5.90D-01 WtEn= 4.10D-01 Coeff-Com: -0.466D-03-0.201D-02-0.241D-02 0.681D-01-0.147D-01 0.464D+00 Coeff-Com: 0.487D+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: -0.275D-03-0.119D-02-0.142D-02 0.402D-01-0.866D-02 0.466D+00 Coeff: 0.505D+00 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.76D-03 MaxDP=1.01D-01 DE=-1.96D-02 OVMax= 1.15D-01 Cycle 8 Pass 1 IDiag 1: E= -1268.86271391662 Delta-E= -0.112652423594 Rises=F Damp=F DIIS: error= 4.85D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86271391662 IErMin= 8 ErrMin= 4.85D-03 ErrMax= 4.85D-03 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 4.24D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.85D-02 Coeff-Com: 0.297D-03 0.439D-03-0.477D-03-0.567D-02-0.105D-01 0.170D+00 Coeff-Com: 0.232D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.283D-03 0.418D-03-0.454D-03-0.540D-02-0.100D-01 0.162D+00 Coeff: 0.221D+00 0.633D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=1.28D-02 DE=-1.13D-01 OVMax= 3.54D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86552131655 Delta-E= -0.002807399935 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86552131655 IErMin= 9 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.103D-03 0.832D-03-0.106D-02-0.129D-01 0.154D-02-0.355D-03 Coeff-Com: 0.203D-01 0.400D+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 0.133D+00 0.867D+00 Coeff: 0.101D-03 0.821D-03-0.104D-02-0.127D-01 0.152D-02-0.350D-03 Coeff: 0.200D-01 0.396D+00 0.596D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=4.70D-03 DE=-2.81D-03 OVMax= 1.30D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86607926271 Delta-E= -0.000557946164 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86607926271 IErMin=10 ErrMin= 6.15D-04 ErrMax= 6.15D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.72D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: 0.680D-04 0.108D-03-0.191D-03-0.645D-02 0.169D-02-0.114D-01 Coeff-Com: -0.465D-02 0.156D+00 0.297D+00 0.568D+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: 0.676D-04 0.108D-03-0.190D-03-0.641D-02 0.167D-02-0.113D-01 Coeff: -0.462D-02 0.155D+00 0.295D+00 0.571D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=1.71D-03 DE=-5.58D-04 OVMax= 3.71D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86611751483 Delta-E= -0.000038252116 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86611751483 IErMin=11 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.708D-04-0.154D-03 0.291D-03 0.146D-03 0.205D-03-0.233D-02 Coeff-Com: -0.237D-02-0.194D-01 0.133D-01 0.272D+00 0.738D+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: -0.707D-04-0.154D-03 0.290D-03 0.146D-03 0.204D-03-0.232D-02 Coeff: -0.237D-02-0.193D-01 0.133D-01 0.271D+00 0.739D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.13D-03 DE=-3.83D-05 OVMax= 1.90D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86612673528 Delta-E= -0.000009220447 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86612673528 IErMin=12 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.311D-05-0.468D-04 0.147D-03 0.949D-03-0.307D-03 0.898D-03 Coeff-Com: 0.637D-03-0.323D-01-0.439D-01-0.218D-01 0.242D+00 0.854D+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: -0.311D-05-0.467D-04 0.147D-03 0.948D-03-0.306D-03 0.897D-03 Coeff: 0.636D-03-0.322D-01-0.438D-01-0.217D-01 0.242D+00 0.854D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.30D-04 DE=-9.22D-06 OVMax= 2.01D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612943479 Delta-E= -0.000002699509 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612943479 IErMin=13 ErrMin= 9.33D-05 ErrMax= 9.33D-05 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-05 0.346D-04-0.520D-04 0.293D-03-0.134D-03 0.544D-03 Coeff-Com: 0.304D-03-0.648D-02-0.228D-01-0.564D-01-0.826D-01 0.393D+00 Coeff-Com: 0.774D+00 Coeff: 0.990D-05 0.346D-04-0.520D-04 0.293D-03-0.134D-03 0.544D-03 Coeff: 0.304D-03-0.648D-02-0.228D-01-0.564D-01-0.826D-01 0.393D+00 Coeff: 0.774D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.17D-06 MaxDP=4.69D-04 DE=-2.70D-06 OVMax= 7.22D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86613075087 Delta-E= -0.000001316079 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613075087 IErMin=14 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-05 0.184D-04-0.377D-04-0.529D-04 0.197D-04-0.128D-03 Coeff-Com: -0.388D-03 0.311D-02 0.704D-03-0.127D-01-0.417D-01-0.668D-01 Coeff-Com: 0.120D+00 0.998D+00 Coeff: 0.504D-05 0.184D-04-0.377D-04-0.529D-04 0.197D-04-0.128D-03 Coeff: -0.388D-03 0.311D-02 0.704D-03-0.127D-01-0.417D-01-0.668D-01 Coeff: 0.120D+00 0.998D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=2.98D-04 DE=-1.32D-06 OVMax= 4.84D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.86613104853 Delta-E= -0.000000297668 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613104853 IErMin=15 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05-0.514D-05 0.638D-06-0.114D-03 0.673D-04-0.274D-03 Coeff-Com: -0.408D-03 0.360D-02 0.885D-02 0.107D-01 0.750D-02-0.194D+00 Coeff-Com: -0.233D+00 0.658D+00 0.739D+00 Coeff: -0.177D-05-0.514D-05 0.638D-06-0.114D-03 0.673D-04-0.274D-03 Coeff: -0.408D-03 0.360D-02 0.885D-02 0.107D-01 0.750D-02-0.194D+00 Coeff: -0.233D+00 0.658D+00 0.739D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=2.11D-04 DE=-2.98D-07 OVMax= 3.69D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613118725 Delta-E= -0.000000138716 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613118725 IErMin=16 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05-0.650D-05 0.114D-04-0.598D-04 0.130D-04-0.349D-04 Coeff-Com: 0.432D-04 0.120D-02 0.408D-02 0.731D-02 0.300D-02-0.604D-01 Coeff-Com: -0.937D-01 0.380D-02 0.229D+00 0.905D+00 Coeff: -0.158D-05-0.650D-05 0.114D-04-0.598D-04 0.130D-04-0.349D-04 Coeff: 0.432D-04 0.120D-02 0.408D-02 0.731D-02 0.300D-02-0.604D-01 Coeff: -0.937D-01 0.380D-02 0.229D+00 0.905D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.07D-04 DE=-1.39D-07 OVMax= 1.57D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86613121797 Delta-E= -0.000000030717 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613121797 IErMin=17 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-06-0.234D-05 0.448D-05-0.318D-04-0.573D-05 0.421D-04 Coeff-Com: 0.169D-03 0.367D-03 0.639D-03 0.172D-02-0.395D-02 0.914D-02 Coeff-Com: 0.208D-01-0.168D+00-0.687D-01 0.469D+00 0.738D+00 Coeff: -0.668D-06-0.234D-05 0.448D-05-0.318D-04-0.573D-05 0.421D-04 Coeff: 0.169D-03 0.367D-03 0.639D-03 0.172D-02-0.395D-02 0.914D-02 Coeff: 0.208D-01-0.168D+00-0.687D-01 0.469D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=5.56D-05 DE=-3.07D-08 OVMax= 6.90D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86613122567 Delta-E= -0.000000007702 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613122567 IErMin=18 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-06 0.613D-06-0.769D-06-0.118D-04-0.597D-05 0.337D-04 Coeff-Com: 0.115D-03 0.726D-04-0.653D-03-0.109D-02-0.459D-02 0.249D-01 Coeff-Com: 0.472D-01-0.123D+00-0.124D+00 0.288D-01 0.548D+00 0.604D+00 Coeff: 0.223D-06 0.613D-06-0.769D-06-0.118D-04-0.597D-05 0.337D-04 Coeff: 0.115D-03 0.726D-04-0.653D-03-0.109D-02-0.459D-02 0.249D-01 Coeff: 0.472D-01-0.123D+00-0.124D+00 0.288D-01 0.548D+00 0.604D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=2.79D-05 DE=-7.70D-09 OVMax= 4.12D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86613122871 Delta-E= -0.000000003039 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613122871 IErMin=19 ErrMin= 9.26D-07 ErrMax= 9.26D-07 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-06 0.603D-06-0.469D-06-0.265D-05-0.168D-05 0.513D-05 Coeff-Com: 0.262D-04 0.223D-04-0.257D-03-0.458D-03-0.116D-02 0.970D-02 Coeff-Com: 0.130D-01-0.297D-01-0.459D-01-0.403D-01 0.144D+00 0.265D+00 Coeff-Com: 0.686D+00 Coeff: 0.288D-06 0.603D-06-0.469D-06-0.265D-05-0.168D-05 0.513D-05 Coeff: 0.262D-04 0.223D-04-0.257D-03-0.458D-03-0.116D-02 0.970D-02 Coeff: 0.130D-01-0.297D-01-0.459D-01-0.403D-01 0.144D+00 0.265D+00 Coeff: 0.686D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=7.18D-06 DE=-3.04D-09 OVMax= 8.06D-06 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613122886 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613122886 IErMin=20 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-07 0.761D-07-0.868D-07-0.209D-06 0.230D-06-0.357D-05 Coeff-Com: -0.535D-05 0.140D-04 0.753D-05 0.919D-04 0.371D-03 0.567D-03 Coeff-Com: -0.286D-02 0.512D-02-0.322D-02-0.207D-01-0.154D-01 0.385D-01 Coeff-Com: 0.386D+00 0.611D+00 Coeff: -0.176D-07 0.761D-07-0.868D-07-0.209D-06 0.230D-06-0.357D-05 Coeff: -0.535D-05 0.140D-04 0.753D-05 0.919D-04 0.371D-03 0.567D-03 Coeff: -0.286D-02 0.512D-02-0.322D-02-0.207D-01-0.154D-01 0.385D-01 Coeff: 0.386D+00 0.611D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=2.23D-06 DE=-1.52D-10 OVMax= 4.37D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613122891 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613122891 IErMin=20 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 8.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-07-0.300D-07 0.653D-06 0.174D-07-0.292D-06-0.311D-05 Coeff-Com: -0.108D-04-0.105D-04-0.177D-04 0.180D-03-0.293D-03-0.105D-02 Coeff-Com: 0.262D-02 0.260D-02-0.309D-02-0.145D-01-0.126D-01 0.293D-01 Coeff-Com: 0.187D+00 0.810D+00 Coeff: -0.122D-07-0.300D-07 0.653D-06 0.174D-07-0.292D-06-0.311D-05 Coeff: -0.108D-04-0.105D-04-0.177D-04 0.180D-03-0.293D-03-0.105D-02 Coeff: 0.262D-02 0.260D-02-0.309D-02-0.145D-01-0.126D-01 0.293D-01 Coeff: 0.187D+00 0.810D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=5.74D-07 DE=-5.00D-11 OVMax= 1.44D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86613122889 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1268.86613122891 IErMin=20 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-07 0.437D-06-0.160D-07 0.264D-06-0.119D-05-0.776D-05 Coeff-Com: -0.340D-05-0.143D-04 0.381D-04-0.263D-03-0.233D-03 0.772D-03 Coeff-Com: 0.194D-02 0.119D-02-0.535D-02-0.119D-01-0.407D-01 0.751D-02 Coeff-Com: 0.425D+00 0.622D+00 Coeff: -0.214D-07 0.437D-06-0.160D-07 0.264D-06-0.119D-05-0.776D-05 Coeff: -0.340D-05-0.143D-04 0.381D-04-0.263D-03-0.233D-03 0.772D-03 Coeff: 0.194D-02 0.119D-02-0.535D-02-0.119D-01-0.407D-01 0.751D-02 Coeff: 0.425D+00 0.622D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=2.82D-07 DE= 1.41D-11 OVMax= 5.32D-07 SCF Done: E(UB+HF-LYP) = -1268.86613123 A.U. after 22 cycles Convg = 0.6640D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245689754054D+02 PE=-6.422443467186D+03 EE= 2.702605430305D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:16:21 2008, MaxMem= 1009254400 cpu: 1260.9 (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= 18260. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:16:43 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 14:16:53 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 14:18:07 2008, MaxMem= 1009254400 cpu: 250.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.27761474D+00 1.35430846D-04 7.45202504D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000307829 -0.000127186 0.000008462 2 47 0.000103663 -0.000006983 0.000024706 3 47 0.000020801 -0.000019966 0.000075771 4 47 0.000021755 0.000058910 -0.000058642 5 47 -0.000094419 -0.000052129 -0.000007788 6 47 0.000109620 0.000087022 0.000007988 7 47 0.000000730 -0.000028702 -0.000051424 8 7 0.000138232 0.000136648 -0.000061780 9 6 0.000058747 -0.000078765 0.000035375 10 6 -0.000035871 0.000042591 -0.000032197 11 6 -0.000022434 -0.000040027 0.000019812 12 6 0.000043529 -0.000013698 0.000031718 13 6 -0.000041499 0.000022007 -0.000045941 14 1 -0.000000294 0.000014154 0.000001582 15 1 -0.000028436 0.000037008 0.000007104 16 1 0.000029965 -0.000007774 0.000027604 17 1 -0.000015333 0.000012408 -0.000000227 18 1 0.000019072 -0.000035517 0.000017877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307829 RMS 0.000067249 Leave Link 716 at Wed Jul 16 14:18:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199508 RMS 0.000041183 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 26 27 28 29 30 31 Trust test= 1.25D+00 RLast= 1.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00133 0.00200 0.00793 0.01244 Eigenvalues --- 0.01811 0.01971 0.02025 0.02157 0.02214 Eigenvalues --- 0.02375 0.02398 0.02564 0.03208 0.05012 Eigenvalues --- 0.05584 0.05900 0.07062 0.07837 0.08265 Eigenvalues --- 0.08519 0.09413 0.09507 0.09704 0.10737 Eigenvalues --- 0.11755 0.12491 0.15989 0.16012 0.16043 Eigenvalues --- 0.16194 0.16681 0.20565 0.21651 0.22105 Eigenvalues --- 0.23519 0.25085 0.31276 0.35016 0.35193 Eigenvalues --- 0.35352 0.35999 0.36395 0.42791 0.43541 Eigenvalues --- 0.47123 0.50283 0.525901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.30959869D-06. Quartic linear search produced a step of -0.11672. Iteration 1 RMS(Cart)= 0.00625399 RMS(Int)= 0.00002583 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31332 -0.00001 0.00007 -0.00054 -0.00047 5.31285 R2 5.32328 0.00005 0.00010 0.00135 0.00144 5.32473 R3 5.34010 -0.00004 0.00002 0.00012 0.00015 5.34025 R4 4.40521 0.00000 0.00017 -0.00021 -0.00004 4.40517 R5 5.32388 -0.00005 -0.00115 -0.00058 -0.00172 5.32215 R6 5.39622 0.00001 0.00007 0.00093 0.00101 5.39723 R7 5.36036 0.00000 0.00080 -0.00099 -0.00019 5.36017 R8 5.39930 -0.00007 -0.00043 -0.00160 -0.00203 5.39727 R9 5.31971 0.00007 -0.00017 0.00154 0.00135 5.32107 R10 5.54222 -0.00005 0.00001 -0.00067 -0.00067 5.54155 R11 5.23894 0.00004 -0.00068 0.00202 0.00133 5.24027 R12 5.24182 -0.00007 -0.00029 -0.00026 -0.00055 5.24127 R13 5.53178 0.00002 0.00004 0.00114 0.00118 5.53296 R14 2.57042 -0.00003 -0.00002 0.00000 -0.00002 2.57040 R15 2.57052 -0.00003 0.00000 -0.00005 -0.00005 2.57046 R16 2.65494 -0.00002 0.00001 -0.00008 -0.00007 2.65487 R17 2.05159 0.00000 0.00000 0.00002 0.00002 2.05160 R18 2.66023 -0.00002 -0.00004 0.00005 0.00001 2.66024 R19 2.05129 -0.00003 -0.00001 -0.00011 -0.00013 2.05116 R20 2.66013 0.00002 0.00002 0.00005 0.00007 2.66020 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05335 R22 2.65501 -0.00003 -0.00002 -0.00002 -0.00004 2.65498 R23 2.05121 0.00000 0.00000 0.00000 -0.00001 2.05121 R24 2.05152 0.00000 -0.00001 0.00003 0.00002 2.05154 A1 2.09404 0.00001 -0.00031 0.00019 -0.00013 2.09391 A2 2.11489 -0.00018 0.00073 -0.00038 0.00034 2.11523 A3 2.07417 0.00017 -0.00041 0.00025 -0.00016 2.07401 A4 2.12085 0.00002 0.00037 0.00031 0.00068 2.12152 A5 2.12713 -0.00001 -0.00003 -0.00086 -0.00091 2.12622 A6 2.09180 0.00000 0.00019 -0.00047 -0.00027 2.09153 A7 2.99883 -0.00003 -0.00005 -0.00455 -0.00460 2.99423 A8 2.10049 0.00000 0.00016 0.00035 0.00051 2.10101 A9 2.03503 0.00000 -0.00033 0.00065 0.00033 2.03536 A10 2.98954 0.00003 -0.00023 -0.00175 -0.00198 2.98756 A11 2.09089 0.00000 -0.00037 0.00012 -0.00024 2.09064 A12 2.07048 0.00002 0.00036 0.00021 0.00057 2.07105 A13 2.06069 -0.00001 0.00028 -0.00135 -0.00106 2.05963 A14 2.13649 -0.00001 -0.00016 -0.00010 -0.00025 2.13624 A15 2.06089 0.00004 -0.00009 0.00001 -0.00008 2.06081 A16 2.07545 -0.00003 -0.00016 -0.00188 -0.00206 2.07338 A17 2.10489 -0.00010 -0.00025 -0.00039 -0.00064 2.10424 A18 2.10339 0.00006 0.00025 0.00026 0.00051 2.10390 A19 2.07491 0.00003 0.00000 0.00013 0.00014 2.07504 A20 2.13330 -0.00001 0.00000 -0.00005 -0.00005 2.13324 A21 2.02931 0.00000 0.00002 -0.00010 -0.00008 2.02923 A22 2.12058 0.00001 -0.00002 0.00015 0.00013 2.12071 A23 2.07483 -0.00001 0.00000 -0.00004 -0.00004 2.07479 A24 2.09074 -0.00001 -0.00004 -0.00002 -0.00006 2.09068 A25 2.11762 0.00002 0.00004 0.00005 0.00010 2.11771 A26 2.07525 0.00001 0.00001 0.00005 0.00006 2.07531 A27 2.10387 0.00000 0.00003 -0.00002 0.00000 2.10387 A28 2.10407 -0.00001 -0.00003 -0.00003 -0.00006 2.10400 A29 2.07473 -0.00001 -0.00001 -0.00003 -0.00004 2.07469 A30 2.11783 0.00000 -0.00002 0.00003 0.00002 2.11784 A31 2.09063 0.00001 0.00002 0.00000 0.00002 2.09065 A32 2.13336 -0.00001 0.00000 -0.00007 -0.00007 2.13329 A33 2.02980 -0.00002 0.00001 -0.00012 -0.00011 2.02969 A34 2.12002 0.00003 -0.00001 0.00020 0.00018 2.12021 A35 3.13345 0.00004 -0.00062 0.00308 0.00250 3.13595 A36 3.13512 0.00002 -0.00110 0.00347 0.00234 3.13746 A37 3.16365 -0.00020 0.00045 -0.00084 -0.00038 3.16327 A38 3.14135 -0.00002 -0.00011 -0.00259 -0.00270 3.13865 D1 2.88215 0.00002 0.00484 0.00414 0.00898 2.89113 D2 -0.26587 0.00006 0.00491 0.00556 0.01047 -0.25540 D3 -0.23844 -0.00003 0.00415 -0.00122 0.00293 -0.23550 D4 2.89673 0.00000 0.00422 0.00021 0.00442 2.90115 D5 0.18268 -0.00003 -0.00156 -0.00310 -0.00466 0.17802 D6 -2.97337 0.00002 -0.00068 0.00111 0.00042 -2.97295 D7 0.13378 0.00002 0.00174 0.01016 0.01189 0.14567 D8 -2.99369 -0.00003 0.00088 0.00606 0.00692 -2.98677 D9 3.06553 -0.00002 0.00419 0.00358 0.00777 3.07330 D10 -0.07886 -0.00002 0.00422 0.00403 0.00825 -0.07061 D11 -0.09036 0.00003 0.00505 0.00774 0.01279 -0.07757 D12 3.04843 0.00003 0.00508 0.00819 0.01328 3.06171 D13 -0.33853 0.00001 0.00278 -0.00409 -0.00132 -0.33985 D14 0.17047 0.00000 -0.00448 0.00413 -0.00035 0.17012 D15 0.14564 0.00000 0.00467 0.00292 0.00759 0.15323 D16 -0.30247 -0.00001 -0.00322 -0.01010 -0.01331 -0.31578 D17 3.13936 -0.00001 -0.00009 0.00022 0.00013 3.13949 D18 -0.00267 0.00002 0.00002 0.00079 0.00082 -0.00185 D19 0.00051 -0.00001 -0.00012 -0.00022 -0.00035 0.00017 D20 -3.14151 0.00002 -0.00001 0.00035 0.00034 -3.14117 D21 -3.13873 0.00000 0.00005 -0.00061 -0.00056 -3.13929 D22 0.00269 0.00002 0.00007 -0.00017 -0.00010 0.00259 D23 0.00011 0.00000 0.00008 -0.00017 -0.00008 0.00003 D24 3.14153 0.00002 0.00010 0.00027 0.00038 -3.14127 D25 -0.00070 0.00001 0.00007 0.00035 0.00042 -0.00028 D26 3.14159 0.00000 -0.00005 0.00023 0.00018 -3.14141 D27 3.14135 -0.00002 -0.00005 -0.00025 -0.00029 3.14105 D28 0.00045 -0.00003 -0.00017 -0.00037 -0.00054 -0.00008 D29 0.00026 0.00000 0.00002 -0.00010 -0.00007 0.00019 D30 -3.14149 0.00000 0.00004 -0.00001 0.00003 -3.14146 D31 3.14114 0.00001 0.00015 0.00003 0.00017 3.14132 D32 -0.00061 0.00001 0.00016 0.00011 0.00027 -0.00034 D33 0.00032 -0.00001 -0.00006 -0.00027 -0.00033 -0.00001 D34 3.14129 0.00001 0.00004 0.00015 0.00019 3.14149 D35 -3.14111 -0.00001 -0.00008 -0.00035 -0.00043 -3.14154 D36 -0.00014 0.00000 0.00002 0.00007 0.00009 -0.00005 D37 -0.00053 0.00001 0.00001 0.00041 0.00042 -0.00011 D38 3.14124 -0.00001 -0.00001 -0.00005 -0.00007 3.14118 D39 -3.14151 0.00000 -0.00009 0.00000 -0.00009 3.14158 D40 0.00026 -0.00002 -0.00011 -0.00047 -0.00058 -0.00032 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.029581 0.001800 NO RMS Displacement 0.006256 0.001200 NO Predicted change in Energy=-1.339234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:18:29 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 0.074914 0.032980 0.007285 2 47 0 0.017749 -0.158475 2.811614 3 47 0 1.826019 1.601438 1.560711 4 47 0 2.033134 1.051599 4.433711 5 47 0 -0.023948 -0.363347 5.640380 6 47 0 -2.033798 -1.598026 4.181365 7 47 0 -1.747484 -1.719259 1.270004 8 7 0 0.081590 0.161731 -2.320260 9 6 0 -0.712579 -0.657624 -3.060586 10 6 0 -0.738086 -0.608194 -4.464379 11 6 0 0.086006 0.321072 -5.127003 12 6 0 0.907927 1.169214 -4.360996 13 6 0 0.877916 1.059500 -2.960655 14 1 0 0.087638 0.382573 -6.211848 15 1 0 -1.330700 -1.357046 -2.506154 16 1 0 -1.387386 -1.280787 -5.015908 17 1 0 1.558713 1.899962 -4.830774 18 1 0 1.494298 1.691833 -2.329139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811438 0.000000 3 Ag 2.817723 2.816361 0.000000 4 Ag 4.946257 2.856091 2.932464 0.000000 5 Ag 5.647886 2.836482 4.891468 2.773033 0.000000 6 Ag 4.952756 2.856111 5.657083 4.860466 2.773563 7 Ag 2.825940 2.815787 4.886867 5.655066 4.889710 8 N 2.331113 5.142250 4.491963 7.086361 7.978637 9 C 3.241745 5.938456 5.736221 8.162406 8.733134 10 C 4.589973 7.328956 6.910776 9.466286 10.132921 11 C 5.142376 7.953380 7.027980 9.784284 10.789673 12 C 4.589860 7.348571 6.008022 8.867174 10.160937 13 C 3.241485 5.961748 4.651381 7.484065 8.764454 14 H 6.228964 9.039938 8.057312 10.842530 11.876201 15 H 3.197702 5.615473 5.937752 8.079522 8.310298 16 H 5.394142 8.031443 7.866709 10.316747 10.782260 17 H 5.393894 8.063363 6.404034 9.315335 10.829241 18 H 3.197706 5.659609 3.905016 6.814424 8.369114 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927917 0.000000 8 N 7.059939 4.446756 0.000000 9 C 7.421310 4.577348 1.360195 0.000000 10 C 8.798155 5.927605 2.421136 1.404894 0.000000 11 C 9.737670 6.960340 2.811265 2.421912 1.407740 12 C 9.448983 6.863136 2.421250 2.766666 2.424711 13 C 8.157755 5.701992 1.360231 2.342686 2.766560 14 H 10.790836 7.985204 3.897853 3.413621 2.171886 15 H 6.728695 3.816317 2.082260 1.085661 2.178673 16 H 9.225417 6.311467 3.391941 2.160319 1.085429 17 H 10.313133 7.826187 3.392052 3.851439 3.420582 18 H 8.102919 5.924401 2.082554 3.305339 3.851352 11 12 13 14 15 11 C 0.000000 12 C 1.407717 0.000000 13 C 2.421871 1.404952 0.000000 14 H 1.086588 2.171942 3.413653 0.000000 15 H 3.419354 3.851477 3.305186 4.332450 0.000000 16 H 2.179260 3.420508 3.851311 2.524428 2.511552 17 H 2.179338 1.085453 2.160372 2.524658 4.935653 18 H 3.419110 2.178394 1.085626 4.332237 4.160242 16 17 18 16 H 0.000000 17 H 4.339463 0.000000 18 H 4.935513 2.511104 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 -2.097014 -0.033074 0.002436 2 47 0 0.714221 -0.000540 -0.006590 3 47 0 -0.662510 -2.449832 -0.200157 4 47 0 2.237531 -2.404638 0.232351 5 47 0 3.550551 0.027087 0.003427 6 47 0 2.191497 2.434514 -0.219998 7 47 0 -0.708846 2.421951 0.180691 8 7 0 -4.428000 -0.009455 0.008087 9 6 0 -5.107468 1.155377 0.185914 10 6 0 -6.511272 1.210257 0.192974 11 6 0 -7.239118 0.019337 0.009449 12 6 0 -6.536106 -1.186287 -0.174705 13 6 0 -5.131408 -1.160129 -0.169103 14 1 0 -8.325648 0.030576 0.009996 15 1 0 -4.504079 2.047457 0.322937 16 1 0 -7.012982 2.161769 0.338116 17 1 0 -7.057304 -2.127337 -0.319564 18 1 0 -4.547015 -2.064621 -0.306808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924660 0.0872047 0.0603098 Leave Link 202 at Wed Jul 16 14:18:40 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.4335824259 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 14:18:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4345 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 14:19:08 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:19:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7574 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= 10068.9036755626 Leave Link 401 at Wed Jul 16 14:19:39 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= -1268.86600480647 DIIS: error= 1.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86600480647 IErMin= 1 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=9.70D-05 MaxDP=2.61D-03 OVMax= 4.07D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86603413741 Delta-E= -0.000029330938 Rises=F Damp=T DIIS: error= 8.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86603413741 IErMin= 2 ErrMin= 8.21D-04 ErrMax= 8.21D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.21D-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= 0.095 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=2.26D-03 DE=-2.93D-05 OVMax= 6.63D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613300971 Delta-E= -0.000098872308 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613300971 IErMin= 3 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D+00 0.104D+01 0.767D+00 Coeff: -0.806D+00 0.104D+01 0.767D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=2.39D-04 DE=-9.89D-05 OVMax= 5.07D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613301774 Delta-E= -0.000000008031 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613301774 IErMin= 3 ErrMin= 1.51D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D+00 0.205D+00 0.513D+00 0.443D+00 Coeff: -0.161D+00 0.205D+00 0.513D+00 0.443D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.16D-04 DE=-8.03D-09 OVMax= 1.90D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613309753 Delta-E= -0.000000079785 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613309753 IErMin= 5 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.146D-01 0.134D+00 0.166D+00 0.703D+00 Coeff: 0.106D-01-0.146D-01 0.134D+00 0.166D+00 0.703D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=2.64D-05 DE=-7.98D-08 OVMax= 8.96D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613309950 Delta-E= -0.000000001968 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613309950 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-01-0.493D-01-0.308D-02 0.299D-01 0.493D+00 0.491D+00 Coeff: 0.380D-01-0.493D-01-0.308D-02 0.299D-01 0.493D+00 0.491D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=2.42D-05 DE=-1.97D-09 OVMax= 7.87D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613310157 Delta-E= -0.000000002072 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613310157 IErMin= 7 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.179D-01-0.116D-01-0.319D-02 0.135D+00 0.209D+00 Coeff-Com: 0.674D+00 Coeff: 0.139D-01-0.179D-01-0.116D-01-0.319D-02 0.135D+00 0.209D+00 Coeff: 0.674D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=6.84D-06 DE=-2.07D-09 OVMax= 4.86D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613310192 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613310192 IErMin= 8 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-02 0.982D-02-0.443D-02-0.167D-01-0.125D+00-0.541D-01 Coeff-Com: 0.339D+00 0.859D+00 Coeff: -0.753D-02 0.982D-02-0.443D-02-0.167D-01-0.125D+00-0.541D-01 Coeff: 0.339D+00 0.859D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=8.28D-06 DE=-3.51D-10 OVMax= 5.93D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613310215 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613310215 IErMin= 9 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 6.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.141D-01 0.208D-02-0.117D-01-0.142D+00-0.110D+00 Coeff-Com: -0.792D-01 0.614D+00 0.724D+00 Coeff: -0.108D-01 0.141D-01 0.208D-02-0.117D-01-0.142D+00-0.110D+00 Coeff: -0.792D-01 0.614D+00 0.724D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=5.45D-06 DE=-2.28D-10 OVMax= 4.32D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613310224 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613310224 IErMin=10 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.596D-02 0.224D-02-0.334D-02-0.551D-01-0.493D-01 Coeff-Com: -0.127D+00 0.175D+00 0.427D+00 0.628D+00 Coeff: -0.460D-02 0.596D-02 0.224D-02-0.334D-02-0.551D-01-0.493D-01 Coeff: -0.127D+00 0.175D+00 0.427D+00 0.628D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=1.98D-06 DE=-9.05D-11 OVMax= 1.60D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613310226 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613310226 IErMin=11 ErrMin= 6.69D-08 ErrMax= 6.69D-08 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 7.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.184D-02 0.695D-03 0.264D-02 0.214D-01 0.151D-01 Coeff-Com: -0.542D-01-0.131D+00-0.598D-02 0.407D+00 0.745D+00 Coeff: 0.141D-02-0.184D-02 0.695D-03 0.264D-02 0.214D-01 0.151D-01 Coeff: -0.542D-01-0.131D+00-0.598D-02 0.407D+00 0.745D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=1.61D-06 DE=-1.68D-11 OVMax= 1.05D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613310228 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613310228 IErMin=12 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 7.18D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.267D-02-0.109D-03 0.249D-02 0.271D-01 0.230D-01 Coeff-Com: -0.757D-02-0.122D+00-0.105D+00 0.819D-01 0.474D+00 0.627D+00 Coeff: 0.205D-02-0.267D-02-0.109D-03 0.249D-02 0.271D-01 0.230D-01 Coeff: -0.757D-02-0.122D+00-0.105D+00 0.819D-01 0.474D+00 0.627D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=4.68D-07 DE=-2.27D-11 OVMax= 3.97D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613310228 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 8.11D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86613310228 IErMin=13 ErrMin= 8.11D-09 ErrMax= 8.11D-09 EMaxC= 1.00D-01 BMatC= 5.45D-14 BMatP= 7.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.359D-03-0.161D-03 0.118D-03 0.293D-02 0.346D-02 Coeff-Com: 0.521D-02-0.520D-02-0.249D-01-0.664D-01-0.181D-01 0.205D+00 Coeff-Com: 0.898D+00 Coeff: 0.277D-03-0.359D-03-0.161D-03 0.118D-03 0.293D-02 0.346D-02 Coeff: 0.521D-02-0.520D-02-0.249D-01-0.664D-01-0.181D-01 0.205D+00 Coeff: 0.898D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=2.12D-07 DE= 3.64D-12 OVMax= 1.67D-06 SCF Done: E(UB+HF-LYP) = -1268.86613310 A.U. after 13 cycles Convg = 0.6065D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691800046D+02 PE=-6.422505103224D+03 EE= 2.702636207691D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:23:13 2008, MaxMem= 1009254400 cpu: 807.5 (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= 4345 LenP2D= 18262. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:23:34 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 14:23:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:24:58 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole =-3.27732383D+00-9.33545065D-04 4.45371177D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000249564 -0.000125321 0.000017298 2 47 0.000080112 0.000004641 0.000026142 3 47 0.000012485 -0.000024398 0.000039131 4 47 -0.000004982 0.000033105 -0.000044929 5 47 -0.000061172 -0.000030546 -0.000011888 6 47 0.000090056 0.000061740 0.000000257 7 47 0.000006786 -0.000006390 -0.000028071 8 7 0.000119446 0.000117142 -0.000008098 9 6 0.000005265 -0.000018066 0.000056063 10 6 0.000014028 0.000050889 -0.000029666 11 6 -0.000008802 -0.000023603 0.000022282 12 6 -0.000002533 0.000001993 0.000011413 13 6 0.000003695 -0.000025248 -0.000025764 14 1 0.000003348 0.000007343 -0.000000605 15 1 -0.000004349 0.000011005 -0.000009064 16 1 0.000001696 -0.000027608 -0.000006738 17 1 -0.000007494 0.000004554 -0.000005029 18 1 0.000001979 -0.000011231 -0.000002732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249564 RMS 0.000052279 Leave Link 716 at Wed Jul 16 14:25:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190681 RMS 0.000035691 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 26 27 28 29 30 31 32 Trust test= 1.40D+00 RLast= 3.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00110 0.00210 0.00602 0.01238 Eigenvalues --- 0.01801 0.02007 0.02025 0.02166 0.02214 Eigenvalues --- 0.02380 0.02453 0.02573 0.03212 0.04786 Eigenvalues --- 0.05230 0.05822 0.06895 0.07776 0.08072 Eigenvalues --- 0.08510 0.09392 0.09484 0.09661 0.10483 Eigenvalues --- 0.11760 0.12167 0.15983 0.16012 0.16044 Eigenvalues --- 0.16196 0.16273 0.18274 0.21647 0.22076 Eigenvalues --- 0.23387 0.24012 0.31441 0.35017 0.35196 Eigenvalues --- 0.35352 0.36092 0.36420 0.42821 0.43630 Eigenvalues --- 0.47122 0.50273 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=-2.27056351D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01952568 RMS(Int)= 0.00018580 Iteration 2 RMS(Cart)= 0.00017401 RMS(Int)= 0.00003574 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31285 -0.00001 -0.00094 0.00028 -0.00070 5.31215 R2 5.32473 0.00002 0.00289 -0.00065 0.00227 5.32699 R3 5.34025 -0.00004 0.00030 -0.00133 -0.00096 5.33929 R4 4.40517 0.00000 -0.00008 -0.00035 -0.00043 4.40473 R5 5.32215 -0.00004 -0.00345 0.00182 -0.00165 5.32051 R6 5.39723 0.00000 0.00202 -0.00095 0.00104 5.39827 R7 5.36017 0.00000 -0.00038 0.00001 -0.00039 5.35978 R8 5.39727 -0.00006 -0.00406 -0.00021 -0.00432 5.39295 R9 5.32107 0.00004 0.00270 -0.00068 0.00191 5.32298 R10 5.54155 -0.00004 -0.00133 -0.00086 -0.00217 5.53939 R11 5.24027 0.00002 0.00266 -0.00074 0.00194 5.24222 R12 5.24127 -0.00005 -0.00109 -0.00021 -0.00125 5.24003 R13 5.53296 0.00001 0.00237 0.00062 0.00305 5.53601 R14 2.57040 -0.00001 -0.00005 0.00008 0.00003 2.57042 R15 2.57046 -0.00001 -0.00011 0.00009 -0.00002 2.57045 R16 2.65487 0.00002 -0.00014 0.00031 0.00016 2.65503 R17 2.05160 -0.00001 0.00003 -0.00006 -0.00003 2.05158 R18 2.66024 -0.00003 0.00002 -0.00021 -0.00019 2.66005 R19 2.05116 0.00002 -0.00025 0.00040 0.00014 2.05131 R20 2.66020 -0.00001 0.00014 -0.00014 -0.00001 2.66019 R21 2.05335 0.00000 -0.00001 0.00002 0.00001 2.05337 R22 2.65498 -0.00001 -0.00008 0.00004 -0.00003 2.65494 R23 2.05121 0.00000 -0.00001 0.00000 -0.00001 2.05120 R24 2.05154 -0.00001 0.00004 -0.00004 0.00000 2.05154 A1 2.09391 0.00000 -0.00026 0.00042 0.00008 2.09398 A2 2.11523 -0.00018 0.00068 -0.00176 -0.00108 2.11415 A3 2.07401 0.00017 -0.00032 0.00137 0.00103 2.07504 A4 2.12152 0.00001 0.00135 -0.00014 0.00121 2.12274 A5 2.12622 -0.00001 -0.00182 0.00022 -0.00172 2.12450 A6 2.09153 0.00000 -0.00054 0.00005 -0.00048 2.09105 A7 2.99423 -0.00001 -0.00920 0.00394 -0.00528 2.98895 A8 2.10101 0.00000 0.00103 -0.00060 0.00042 2.10143 A9 2.03536 0.00000 0.00066 -0.00009 0.00058 2.03595 A10 2.98756 0.00002 -0.00396 0.00040 -0.00357 2.98399 A11 2.09064 0.00000 -0.00049 0.00055 0.00006 2.09070 A12 2.07105 0.00001 0.00114 0.00012 0.00123 2.07228 A13 2.05963 -0.00001 -0.00211 0.00111 -0.00102 2.05862 A14 2.13624 -0.00001 -0.00049 -0.00017 -0.00069 2.13556 A15 2.06081 0.00003 -0.00015 0.00019 -0.00004 2.06077 A16 2.07338 -0.00002 -0.00413 0.00045 -0.00386 2.06953 A17 2.10424 -0.00005 -0.00129 0.00061 -0.00068 2.10356 A18 2.10390 0.00005 0.00102 -0.00044 0.00057 2.10447 A19 2.07504 0.00000 0.00027 -0.00016 0.00011 2.07515 A20 2.13324 -0.00001 -0.00010 -0.00005 -0.00015 2.13309 A21 2.02923 0.00001 -0.00016 0.00021 0.00004 2.02927 A22 2.12071 0.00000 0.00027 -0.00015 0.00011 2.12082 A23 2.07479 0.00000 -0.00007 0.00011 0.00004 2.07483 A24 2.09068 0.00000 -0.00012 -0.00007 -0.00019 2.09050 A25 2.11771 0.00001 0.00019 -0.00005 0.00015 2.11786 A26 2.07531 0.00000 0.00012 -0.00006 0.00006 2.07536 A27 2.10387 0.00001 0.00001 0.00007 0.00007 2.10395 A28 2.10400 -0.00001 -0.00013 0.00000 -0.00013 2.10387 A29 2.07469 0.00000 -0.00008 0.00007 0.00000 2.07469 A30 2.11784 -0.00001 0.00003 -0.00011 -0.00007 2.11777 A31 2.09065 0.00001 0.00005 0.00003 0.00008 2.09073 A32 2.13329 0.00000 -0.00014 0.00009 -0.00005 2.13324 A33 2.02969 0.00000 -0.00022 0.00016 -0.00006 2.02962 A34 2.12021 0.00000 0.00037 -0.00025 0.00011 2.12032 A35 3.13595 0.00003 0.00500 0.00011 0.00523 3.14118 A36 3.13746 0.00002 0.00468 0.00062 0.00519 3.14265 A37 3.16327 -0.00019 -0.00077 -0.00139 -0.00216 3.16111 A38 3.13865 0.00000 -0.00540 -0.00043 -0.00581 3.13284 D1 2.89113 0.00001 0.01797 0.01239 0.03037 2.92150 D2 -0.25540 0.00004 0.02094 0.01315 0.03407 -0.22132 D3 -0.23550 -0.00003 0.00587 0.01383 0.01970 -0.21581 D4 2.90115 0.00000 0.00884 0.01459 0.02340 2.92455 D5 0.17802 -0.00002 -0.00933 -0.00606 -0.01542 0.16260 D6 -2.97295 0.00002 0.00084 -0.00250 -0.00169 -2.97464 D7 0.14567 0.00001 0.02378 0.00133 0.02507 0.17074 D8 -2.98677 -0.00003 0.01385 -0.00213 0.01166 -2.97511 D9 3.07330 -0.00002 0.01554 0.00906 0.02460 3.09790 D10 -0.07061 -0.00002 0.01651 0.00929 0.02581 -0.04480 D11 -0.07757 0.00002 0.02559 0.01258 0.03818 -0.03939 D12 3.06171 0.00002 0.02656 0.01281 0.03939 3.10110 D13 -0.33985 0.00001 -0.00264 0.00556 0.00291 -0.33694 D14 0.17012 0.00000 -0.00069 -0.00027 -0.00095 0.16917 D15 0.15323 -0.00001 0.01518 -0.00436 0.01083 0.16405 D16 -0.31578 0.00000 -0.02662 0.00390 -0.02270 -0.33848 D17 3.13949 0.00000 0.00027 0.00048 0.00075 3.14024 D18 -0.00185 0.00000 0.00163 -0.00131 0.00033 -0.00153 D19 0.00017 0.00000 -0.00069 0.00025 -0.00044 -0.00027 D20 -3.14117 0.00000 0.00068 -0.00154 -0.00086 3.14115 D21 -3.13929 0.00001 -0.00112 0.00032 -0.00080 -3.14009 D22 0.00259 0.00001 -0.00020 -0.00109 -0.00129 0.00130 D23 0.00003 0.00000 -0.00017 0.00055 0.00039 0.00041 D24 -3.14127 0.00000 0.00076 -0.00087 -0.00011 -3.14138 D25 -0.00028 0.00000 0.00085 -0.00053 0.00032 0.00004 D26 -3.14141 -0.00001 0.00036 -0.00123 -0.00087 3.14090 D27 3.14105 -0.00001 -0.00059 0.00135 0.00076 -3.14137 D28 -0.00008 -0.00001 -0.00108 0.00065 -0.00043 -0.00051 D29 0.00019 0.00000 -0.00015 0.00002 -0.00013 0.00006 D30 -3.14146 0.00000 0.00005 -0.00025 -0.00020 3.14153 D31 3.14132 0.00001 0.00035 0.00073 0.00108 -3.14079 D32 -0.00034 0.00001 0.00055 0.00046 0.00101 0.00067 D33 -0.00001 0.00000 -0.00065 0.00073 0.00008 0.00007 D34 3.14149 0.00000 0.00039 -0.00013 0.00026 -3.14144 D35 -3.14154 0.00000 -0.00085 0.00100 0.00014 -3.14139 D36 -0.00005 0.00000 0.00018 0.00014 0.00033 0.00028 D37 -0.00011 -0.00001 0.00084 -0.00104 -0.00021 -0.00032 D38 3.14118 -0.00001 -0.00013 0.00045 0.00031 3.14149 D39 3.14158 0.00000 -0.00018 -0.00020 -0.00039 3.14120 D40 -0.00032 0.00000 -0.00116 0.00129 0.00013 -0.00019 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.078333 0.001800 NO RMS Displacement 0.019526 0.001200 NO Predicted change in Energy=-7.280608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:25:20 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 0.070584 0.033865 0.007328 2 47 0 0.021140 -0.162721 2.811077 3 47 0 1.805130 1.621630 1.561895 4 47 0 2.015284 1.080685 4.435191 5 47 0 -0.027594 -0.358078 5.640196 6 47 0 -2.018893 -1.616990 4.177714 7 47 0 -1.710802 -1.760711 1.267974 8 7 0 0.079146 0.163577 -2.319928 9 6 0 -0.726922 -0.644444 -3.059878 10 6 0 -0.751561 -0.595151 -4.463776 11 6 0 0.086298 0.321375 -5.126663 12 6 0 0.920658 1.157592 -4.360998 13 6 0 0.888932 1.048990 -2.960625 14 1 0 0.089103 0.382347 -6.211542 15 1 0 -1.354909 -1.334786 -2.505181 16 1 0 -1.410086 -1.259068 -5.015027 17 1 0 1.582088 1.878480 -4.831139 18 1 0 1.514328 1.672551 -2.329248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811068 0.000000 3 Ag 2.818923 2.815491 0.000000 4 Ag 4.948097 2.856643 2.931317 0.000000 5 Ag 5.647341 2.836274 4.889853 2.774062 0.000000 6 Ag 4.948066 2.853827 5.652816 4.859869 2.772902 7 Ag 2.825433 2.816800 4.887576 5.655838 4.890489 8 N 2.330884 5.141697 4.491491 7.086702 7.977912 9 C 3.240968 5.937994 5.736477 8.165282 8.732832 10 C 4.589374 7.328544 6.910825 9.468657 10.132649 11 C 5.142059 7.952755 7.027223 9.783997 10.788877 12 C 4.589952 7.347858 6.006520 8.864370 10.159740 13 C 3.241746 5.961028 4.649788 7.481161 8.763217 14 H 6.228654 9.039324 8.056482 10.842083 11.875417 15 H 3.196551 5.615144 5.938632 8.084643 8.310408 16 H 5.393340 8.031083 7.867144 10.320573 10.782247 17 H 5.394257 8.062662 6.402078 9.310693 10.827839 18 H 3.198323 5.658690 3.902326 6.808737 8.367377 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929532 0.000000 8 N 7.056312 4.447453 0.000000 9 C 7.416049 4.576503 1.360210 0.000000 10 C 8.793500 5.927195 2.421121 1.404979 0.000000 11 C 9.734502 6.961037 2.811176 2.421928 1.407639 12 C 9.447162 6.864867 2.421193 2.766725 2.424662 13 C 8.155905 5.703866 1.360222 2.342767 2.766565 14 H 10.787847 7.985958 3.897771 3.413676 2.171843 15 H 6.721725 3.813761 2.082288 1.085647 2.178804 16 H 9.219829 6.310166 3.391945 2.160343 1.085504 17 H 10.312361 7.828538 3.392036 3.851498 3.420486 18 H 8.102177 5.926952 2.082508 3.305373 3.851355 11 12 13 14 15 11 C 0.000000 12 C 1.407714 0.000000 13 C 2.421852 1.404936 0.000000 14 H 1.086594 2.171866 3.413590 0.000000 15 H 3.419374 3.851521 3.305245 4.332532 0.000000 16 H 2.179319 3.420580 3.851387 2.524571 2.511595 17 H 2.179288 1.085450 2.160402 2.524467 4.935698 18 H 3.419134 2.178448 1.085627 4.332217 4.160234 16 17 18 16 H 0.000000 17 H 4.339485 0.000000 18 H 4.935585 2.511266 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 -2.096593 -0.031591 -0.003644 2 47 0 0.714297 -0.000039 -0.001988 3 47 0 -0.660277 -2.449331 -0.198216 4 47 0 2.239098 -2.404434 0.230995 5 47 0 3.550422 0.029002 -0.001908 6 47 0 2.187872 2.433444 -0.227963 7 47 0 -0.709964 2.421608 0.201649 8 7 0 -4.427387 -0.011509 0.000276 9 6 0 -5.107972 1.157182 0.145661 10 6 0 -6.511921 1.210648 0.151528 11 6 0 -7.238445 0.014307 0.001939 12 6 0 -6.534218 -1.195287 -0.148412 13 6 0 -5.129564 -1.167510 -0.143988 14 1 0 -8.324993 0.024267 0.002625 15 1 0 -4.505481 2.053299 0.257948 16 1 0 -7.014542 2.165333 0.270977 17 1 0 -7.054536 -2.140525 -0.266713 18 1 0 -4.544151 -2.074808 -0.256628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924677 0.0872279 0.0603271 Leave Link 202 at Wed Jul 16 14:25:31 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 1826.5487703830 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 14:25:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4346 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 14:25:59 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:26:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 10068.7698939783 Leave Link 401 at Wed Jul 16 14:26:30 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= -1268.86471604367 DIIS: error= 3.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86471604367 IErMin= 1 ErrMin= 3.52D-03 ErrMax= 3.52D-03 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=2.68D-04 MaxDP=8.95D-03 OVMax= 1.36D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86504034809 Delta-E= -0.000324304426 Rises=F Damp=T DIIS: error= 2.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86504034809 IErMin= 2 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.331D+01 0.431D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=7.73D-03 DE=-3.24D-04 OVMax= 1.89D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86613358170 Delta-E= -0.001093233608 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613358170 IErMin= 3 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.15D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D+00 0.751D+00 0.834D+00 Coeff: -0.585D+00 0.751D+00 0.834D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.63D-06 MaxDP=4.05D-04 DE=-1.09D-03 OVMax= 8.35D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613354429 Delta-E= 0.000000037413 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.86613358170 IErMin= 3 ErrMin= 6.09D-05 ErrMax= 9.43D-05 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D+00 0.181D+00 0.563D+00 0.399D+00 Coeff: -0.143D+00 0.181D+00 0.563D+00 0.399D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=2.33D-04 DE= 3.74D-08 OVMax= 2.84D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613412410 Delta-E= -0.000000579809 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613412410 IErMin= 5 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.218D-01 0.143D+00 0.186D+00 0.677D+00 Coeff: 0.159D-01-0.218D-01 0.143D+00 0.186D+00 0.677D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=5.31D-05 DE=-5.80D-07 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86613414044 Delta-E= -0.000000016341 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613414044 IErMin= 6 ErrMin= 9.13D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-01-0.463D-01 0.136D-02 0.567D-01 0.469D+00 0.483D+00 Coeff: 0.357D-01-0.463D-01 0.136D-02 0.567D-01 0.469D+00 0.483D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=3.90D-05 DE=-1.63D-08 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86613415409 Delta-E= -0.000000013649 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613415409 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.205D-01-0.577D-02 0.175D-01 0.187D+00 0.230D+00 Coeff-Com: 0.576D+00 Coeff: 0.158D-01-0.205D-01-0.577D-02 0.175D-01 0.187D+00 0.230D+00 Coeff: 0.576D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=1.05D-05 DE=-1.36D-08 OVMax= 6.54D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613415503 Delta-E= -0.000000000941 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613415503 IErMin= 8 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 9.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-03-0.949D-03-0.337D-02-0.397D-02-0.182D-02 0.275D-01 Coeff-Com: 0.294D+00 0.688D+00 Coeff: 0.752D-03-0.949D-03-0.337D-02-0.397D-02-0.182D-02 0.275D-01 Coeff: 0.294D+00 0.688D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=9.10D-06 DE=-9.41D-10 OVMax= 6.77D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613415559 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613415559 IErMin= 9 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-02 0.936D-02 0.704D-03-0.119D-01-0.933D-01-0.849D-01 Coeff-Com: -0.976D-01 0.426D+00 0.859D+00 Coeff: -0.721D-02 0.936D-02 0.704D-03-0.119D-01-0.933D-01-0.849D-01 Coeff: -0.976D-01 0.426D+00 0.859D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.19D-05 DE=-5.68D-10 OVMax= 8.23D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613415596 Delta-E= -0.000000000361 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613415596 IErMin=10 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.556D-02 0.143D-02-0.576D-02-0.521D-01-0.537D-01 Coeff-Com: -0.154D+00 0.331D-01 0.516D+00 0.715D+00 Coeff: -0.429D-02 0.556D-02 0.143D-02-0.576D-02-0.521D-01-0.537D-01 Coeff: -0.154D+00 0.331D-01 0.516D+00 0.715D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=5.30D-06 DE=-3.61D-10 OVMax= 4.31D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613415607 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613415607 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.220D-03 0.554D-03 0.935D-03 0.404D-02 0.110D-02 Coeff-Com: -0.507D-01-0.137D+00 0.729D-02 0.390D+00 0.784D+00 Coeff: 0.165D-03-0.220D-03 0.554D-03 0.935D-03 0.404D-02 0.110D-02 Coeff: -0.507D-01-0.137D+00 0.729D-02 0.390D+00 0.784D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=3.80D-06 DE=-1.11D-10 OVMax= 2.45D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613415609 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613415609 IErMin=12 ErrMin= 7.11D-08 ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.114D-02 0.579D-04 0.159D-02 0.118D-01 0.107D-01 Coeff-Com: -0.297D-02-0.848D-01-0.757D-01 0.615D-01 0.464D+00 0.614D+00 Coeff: 0.879D-03-0.114D-02 0.579D-04 0.159D-02 0.118D-01 0.107D-01 Coeff: -0.297D-02-0.848D-01-0.757D-01 0.615D-01 0.464D+00 0.614D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=9.62D-07 DE=-2.77D-11 OVMax= 7.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613415610 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613415610 IErMin=13 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.438D-03-0.850D-04 0.471D-03 0.410D-02 0.430D-02 Coeff-Com: 0.799D-02-0.899D-02-0.301D-01-0.656D-01 0.317D-01 0.269D+00 Coeff-Com: 0.788D+00 Coeff: 0.338D-03-0.438D-03-0.850D-04 0.471D-03 0.410D-02 0.430D-02 Coeff: 0.799D-02-0.899D-02-0.301D-01-0.656D-01 0.317D-01 0.269D+00 Coeff: 0.788D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=4.90D-07 DE=-8.19D-12 OVMax= 3.57D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86613415609 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 9.50D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86613415610 IErMin=14 ErrMin= 9.50D-09 ErrMax= 9.50D-09 EMaxC= 1.00D-01 BMatC= 9.83D-14 BMatP= 3.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.137D-03-0.615D-04-0.257D-03-0.164D-02-0.126D-02 Coeff-Com: 0.487D-02 0.233D-01 0.114D-01-0.550D-01-0.138D+00-0.471D-01 Coeff-Com: 0.437D+00 0.767D+00 Coeff: -0.105D-03 0.137D-03-0.615D-04-0.257D-03-0.164D-02-0.126D-02 Coeff: 0.487D-02 0.233D-01 0.114D-01-0.550D-01-0.138D+00-0.471D-01 Coeff: 0.437D+00 0.767D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=2.13D-07 DE= 1.27D-11 OVMax= 1.46D-06 SCF Done: E(UB+HF-LYP) = -1268.86613416 A.U. after 14 cycles Convg = 0.5666D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691834648D+02 PE=-6.422735194460D+03 EE= 2.702751106456D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:30:15 2008, MaxMem= 1009254400 cpu: 855.1 (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= 18265. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:30:36 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 14:30:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 14:32:01 2008, MaxMem= 1009254400 cpu: 249.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27667615D+00-2.16112234D-03-8.92186872D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000115652 -0.000141137 0.000023802 2 47 0.000067725 0.000047081 0.000001848 3 47 -0.000013748 -0.000032681 -0.000008917 4 47 -0.000034036 0.000003082 -0.000010218 5 47 -0.000000827 -0.000000399 -0.000005967 6 47 0.000030773 0.000006549 -0.000017555 7 47 -0.000015154 0.000024158 0.000024128 8 7 0.000074176 0.000072701 0.000036270 9 6 0.000034980 0.000045122 -0.000033189 10 6 -0.000022778 -0.000102646 0.000045316 11 6 0.000018100 0.000027803 -0.000024432 12 6 0.000009899 0.000003860 0.000013594 13 6 -0.000031382 0.000005185 -0.000020579 14 1 -0.000004205 0.000000596 0.000002325 15 1 -0.000007938 -0.000003520 -0.000016092 16 1 0.000006045 0.000039980 0.000006254 17 1 0.000005166 -0.000000805 -0.000000747 18 1 -0.000001145 0.000005072 -0.000015841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141137 RMS 0.000038813 Leave Link 716 at Wed Jul 16 14:32:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164110 RMS 0.000030581 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 26 27 28 29 30 31 32 33 Trust test= 1.45D+00 RLast= 9.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00116 0.00229 0.00441 0.01239 Eigenvalues --- 0.01801 0.02004 0.02025 0.02160 0.02217 Eigenvalues --- 0.02376 0.02414 0.02557 0.03203 0.04717 Eigenvalues --- 0.05190 0.05802 0.06817 0.07755 0.08135 Eigenvalues --- 0.08500 0.09330 0.09482 0.09599 0.10327 Eigenvalues --- 0.11734 0.12042 0.15742 0.15998 0.16013 Eigenvalues --- 0.16060 0.16284 0.17605 0.21662 0.22076 Eigenvalues --- 0.23401 0.24166 0.31424 0.35017 0.35198 Eigenvalues --- 0.35353 0.36075 0.36423 0.42816 0.43606 Eigenvalues --- 0.47120 0.50261 0.525981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.10279984D-06. Quartic linear search produced a step of -0.33988. Iteration 1 RMS(Cart)= 0.01195555 RMS(Int)= 0.00006140 Iteration 2 RMS(Cart)= 0.00005755 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31215 -0.00001 0.00024 -0.00005 0.00019 5.31234 R2 5.32699 -0.00001 -0.00077 0.00024 -0.00053 5.32646 R3 5.33929 -0.00001 0.00033 -0.00162 -0.00131 5.33799 R4 4.40473 0.00001 0.00015 -0.00054 -0.00039 4.40434 R5 5.32051 -0.00004 0.00056 0.00192 0.00248 5.32299 R6 5.39827 -0.00002 -0.00036 -0.00044 -0.00079 5.39748 R7 5.35978 0.00000 0.00013 -0.00059 -0.00045 5.35933 R8 5.39295 -0.00002 0.00147 -0.00064 0.00082 5.39378 R9 5.32298 0.00002 -0.00065 0.00049 -0.00015 5.32283 R10 5.53939 -0.00001 0.00074 -0.00156 -0.00083 5.53856 R11 5.24222 -0.00001 -0.00066 0.00063 -0.00002 5.24219 R12 5.24003 -0.00001 0.00042 -0.00062 -0.00020 5.23982 R13 5.53601 -0.00001 -0.00104 0.00094 -0.00010 5.53591 R14 2.57042 -0.00001 -0.00001 -0.00003 -0.00003 2.57039 R15 2.57045 0.00001 0.00001 0.00002 0.00003 2.57048 R16 2.65503 -0.00003 -0.00005 -0.00008 -0.00014 2.65489 R17 2.05158 0.00000 0.00001 -0.00001 0.00000 2.05158 R18 2.66005 0.00003 0.00007 0.00003 0.00010 2.66015 R19 2.05131 -0.00003 -0.00005 -0.00011 -0.00016 2.05115 R20 2.66019 0.00000 0.00000 0.00002 0.00002 2.66021 R21 2.05337 0.00000 0.00000 -0.00001 -0.00001 2.05335 R22 2.65494 -0.00001 0.00001 -0.00005 -0.00003 2.65491 R23 2.05120 0.00000 0.00000 0.00001 0.00001 2.05121 R24 2.05154 -0.00001 0.00000 -0.00001 -0.00001 2.05153 A1 2.09398 0.00000 -0.00003 0.00067 0.00066 2.09465 A2 2.11415 -0.00016 0.00037 -0.00332 -0.00295 2.11121 A3 2.07504 0.00016 -0.00035 0.00263 0.00228 2.07732 A4 2.12274 0.00001 -0.00041 -0.00010 -0.00051 2.12223 A5 2.12450 0.00000 0.00058 -0.00013 0.00047 2.12497 A6 2.09105 0.00000 0.00016 -0.00025 -0.00009 2.09097 A7 2.98895 0.00000 0.00179 0.00314 0.00493 2.99388 A8 2.10143 0.00000 -0.00014 -0.00056 -0.00070 2.10073 A9 2.03595 0.00000 -0.00020 0.00023 0.00002 2.03597 A10 2.98399 0.00002 0.00121 0.00048 0.00170 2.98569 A11 2.09070 0.00000 -0.00002 0.00082 0.00078 2.09149 A12 2.07228 0.00001 -0.00042 0.00017 -0.00025 2.07204 A13 2.05862 0.00000 0.00035 0.00047 0.00081 2.05943 A14 2.13556 -0.00001 0.00023 -0.00011 0.00011 2.13567 A15 2.06077 0.00001 0.00001 0.00065 0.00066 2.06143 A16 2.06953 0.00000 0.00131 -0.00013 0.00120 2.07073 A17 2.10356 0.00000 0.00023 0.00047 0.00071 2.10427 A18 2.10447 0.00003 -0.00019 -0.00042 -0.00062 2.10385 A19 2.07515 -0.00003 -0.00004 -0.00005 -0.00009 2.07506 A20 2.13309 0.00003 0.00005 0.00008 0.00013 2.13322 A21 2.02927 0.00000 -0.00001 0.00005 0.00004 2.02931 A22 2.12082 -0.00003 -0.00004 -0.00013 -0.00016 2.12066 A23 2.07483 -0.00001 -0.00001 -0.00003 -0.00005 2.07479 A24 2.09050 0.00002 0.00006 0.00000 0.00007 2.09056 A25 2.11786 -0.00001 -0.00005 0.00003 -0.00002 2.11784 A26 2.07536 -0.00001 -0.00002 -0.00001 -0.00003 2.07534 A27 2.10395 0.00000 -0.00002 0.00002 0.00000 2.10395 A28 2.10387 0.00001 0.00004 -0.00001 0.00003 2.10390 A29 2.07469 0.00000 0.00000 0.00000 0.00001 2.07469 A30 2.11777 0.00000 0.00003 0.00000 0.00002 2.11779 A31 2.09073 0.00000 -0.00003 0.00000 -0.00003 2.09070 A32 2.13324 0.00002 0.00002 0.00001 0.00003 2.13327 A33 2.02962 0.00001 0.00002 -0.00003 -0.00001 2.02961 A34 2.12032 -0.00002 -0.00004 0.00002 -0.00002 2.12030 A35 3.14118 0.00001 -0.00178 0.00185 0.00004 3.14122 A36 3.14265 0.00000 -0.00176 0.00250 0.00076 3.14341 A37 3.16111 -0.00016 0.00073 -0.00299 -0.00226 3.15885 A38 3.13284 0.00004 0.00197 -0.00019 0.00178 3.13462 D1 2.92150 0.00001 -0.01032 -0.00721 -0.01754 2.90396 D2 -0.22132 0.00002 -0.01158 -0.00643 -0.01800 -0.23932 D3 -0.21581 -0.00002 -0.00669 -0.00728 -0.01398 -0.22979 D4 2.92455 -0.00001 -0.00795 -0.00650 -0.01444 2.91012 D5 0.16260 0.00000 0.00524 -0.00691 -0.00167 0.16093 D6 -2.97464 0.00000 0.00057 -0.00271 -0.00214 -2.97678 D7 0.17074 -0.00002 -0.00852 0.00305 -0.00546 0.16527 D8 -2.97511 -0.00002 -0.00396 -0.00107 -0.00502 -2.98013 D9 3.09790 -0.00001 -0.00836 -0.01121 -0.01957 3.07833 D10 -0.04480 -0.00001 -0.00877 -0.01084 -0.01961 -0.06441 D11 -0.03939 -0.00001 -0.01298 -0.00705 -0.02003 -0.05942 D12 3.10110 -0.00001 -0.01339 -0.00667 -0.02007 3.08103 D13 -0.33694 0.00002 -0.00099 0.00358 0.00259 -0.33435 D14 0.16917 -0.00001 0.00032 0.00390 0.00422 0.17339 D15 0.16405 -0.00001 -0.00368 -0.00763 -0.01131 0.15274 D16 -0.33848 0.00002 0.00772 0.00417 0.01189 -0.32659 D17 3.14024 0.00001 -0.00025 0.00018 -0.00008 3.14016 D18 -0.00153 0.00000 -0.00011 0.00089 0.00077 -0.00076 D19 -0.00027 0.00001 0.00015 -0.00019 -0.00003 -0.00030 D20 3.14115 0.00001 0.00029 0.00052 0.00081 -3.14122 D21 -3.14009 0.00000 0.00027 -0.00043 -0.00015 -3.14024 D22 0.00130 0.00000 0.00044 -0.00007 0.00038 0.00168 D23 0.00041 -0.00001 -0.00013 -0.00006 -0.00019 0.00022 D24 -3.14138 0.00000 0.00004 0.00030 0.00034 -3.14104 D25 0.00004 -0.00001 -0.00011 0.00019 0.00008 0.00012 D26 3.14090 0.00001 0.00030 0.00044 0.00074 -3.14154 D27 -3.14137 0.00000 -0.00026 -0.00055 -0.00081 3.14100 D28 -0.00051 0.00001 0.00014 -0.00029 -0.00015 -0.00066 D29 0.00006 0.00000 0.00004 0.00004 0.00009 0.00015 D30 3.14153 0.00001 0.00007 0.00016 0.00023 -3.14143 D31 -3.14079 -0.00001 -0.00037 -0.00021 -0.00058 -3.14137 D32 0.00067 -0.00001 -0.00034 -0.00009 -0.00044 0.00024 D33 0.00007 0.00000 -0.00003 -0.00027 -0.00029 -0.00022 D34 -3.14144 0.00000 -0.00009 -0.00006 -0.00015 -3.14159 D35 -3.14139 -0.00001 -0.00005 -0.00039 -0.00044 3.14135 D36 0.00028 0.00000 -0.00011 -0.00018 -0.00030 -0.00001 D37 -0.00032 0.00000 0.00007 0.00028 0.00036 0.00004 D38 3.14149 0.00000 -0.00011 -0.00009 -0.00020 3.14129 D39 3.14120 0.00000 0.00013 0.00008 0.00021 3.14141 D40 -0.00019 0.00000 -0.00004 -0.00030 -0.00034 -0.00053 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.037932 0.001800 NO RMS Displacement 0.011957 0.001200 NO Predicted change in Energy=-1.216189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:32:22 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 0.067533 0.030511 0.007098 2 47 0 0.019891 -0.162141 2.811255 3 47 0 1.821572 1.602000 1.555815 4 47 0 2.027424 1.065827 4.429871 5 47 0 -0.027121 -0.351347 5.640579 6 47 0 -2.025578 -1.604584 4.183199 7 47 0 -1.730875 -1.742972 1.271871 8 7 0 0.077647 0.161729 -2.319858 9 6 0 -0.719907 -0.652637 -3.062042 10 6 0 -0.742855 -0.602043 -4.465849 11 6 0 0.087837 0.322707 -5.126440 12 6 0 0.913576 1.165402 -4.358516 13 6 0 0.880443 1.055106 -2.958326 14 1 0 0.091616 0.385062 -6.211231 15 1 0 -1.343152 -1.348718 -2.509168 16 1 0 -1.394964 -1.270716 -5.018812 17 1 0 1.569391 1.892616 -4.826785 18 1 0 1.499445 1.683341 -2.325293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811170 0.000000 3 Ag 2.818644 2.816803 0.000000 4 Ag 4.947117 2.856223 2.930880 0.000000 5 Ag 5.647201 2.836033 4.890657 2.774049 0.000000 6 Ag 4.949189 2.854263 5.655607 4.859914 2.772795 7 Ag 2.824741 2.816720 4.887672 5.655716 4.891320 8 N 2.330675 5.141648 4.487370 7.083634 7.977642 9 C 3.241354 5.939992 5.732984 8.162702 8.735350 10 C 4.589565 7.330179 6.906122 9.465203 10.134841 11 C 5.141888 7.952779 7.021037 9.779433 10.788710 12 C 4.589374 7.346200 5.999532 8.859251 10.157132 13 C 3.241043 5.959053 4.643521 7.476707 8.760306 14 H 6.228475 9.039349 8.049887 10.837151 11.875260 15 H 3.197484 5.618963 5.936859 8.083382 8.315351 16 H 5.393688 8.033723 7.862844 10.317451 10.786049 17 H 5.393463 8.059940 6.394187 9.304787 10.823582 18 H 3.197228 5.654999 3.895302 6.803847 8.362146 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929477 0.000000 8 N 7.059261 4.449623 0.000000 9 C 7.423241 4.581887 1.360191 0.000000 10 C 8.800937 5.932902 2.421125 1.404905 0.000000 11 C 9.739115 6.965136 2.811214 2.421876 1.407691 12 C 9.448404 6.866805 2.421211 2.766654 2.424695 13 C 8.155998 5.704629 1.360238 2.342704 2.766561 14 H 10.792839 7.990420 3.897802 3.413617 2.171883 15 H 6.731935 3.821259 2.082296 1.085649 2.178642 16 H 9.229635 6.317322 3.391878 2.160248 1.085421 17 H 10.311839 7.829614 3.392043 3.851430 3.420538 18 H 8.099180 5.925722 2.082509 3.305316 3.851346 11 12 13 14 15 11 C 0.000000 12 C 1.407724 0.000000 13 C 2.421848 1.404918 0.000000 14 H 1.086588 2.171889 3.413590 0.000000 15 H 3.419284 3.851455 3.305221 4.332415 0.000000 16 H 2.179284 3.420529 3.851302 2.524556 2.511391 17 H 2.179314 1.085454 2.160373 2.524526 4.935636 18 H 3.419121 2.178417 1.085622 4.332208 4.160234 16 17 18 16 H 0.000000 17 H 4.339464 0.000000 18 H 4.935494 2.511205 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 -2.096400 -0.026912 -0.003352 2 47 0 0.714640 0.000186 -0.003055 3 47 0 -0.665545 -2.448020 -0.192139 4 47 0 2.234290 -2.406833 0.231323 5 47 0 3.550576 0.023468 -0.006119 6 47 0 2.193332 2.431716 -0.222033 7 47 0 -0.706349 2.424152 0.194652 8 7 0 -4.426999 -0.008565 0.000242 9 6 0 -5.109286 1.156486 0.165348 10 6 0 -6.513231 1.208047 0.171525 11 6 0 -7.238127 0.013430 0.001205 12 6 0 -6.532188 -1.192490 -0.169365 13 6 0 -5.127593 -1.162864 -0.164107 14 1 0 -8.324681 0.021972 0.001374 15 1 0 -4.508139 2.051528 0.292453 16 1 0 -7.017152 2.159891 0.306415 17 1 0 -7.051152 -2.136309 -0.303879 18 1 0 -4.540923 -2.067358 -0.291717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924610 0.0872310 0.0603218 Leave Link 202 at Wed Jul 16 14:32:33 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 1826.5582852839 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 14:32:44 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= 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 14:33:01 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:33:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 10068.7784352151 Leave Link 401 at Wed Jul 16 14:33:32 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= -1268.86561296353 DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86561296353 IErMin= 1 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 7.11D-04 BMatP= 7.11D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=1.50D-04 MaxDP=5.46D-03 OVMax= 8.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86573257428 Delta-E= -0.000119610759 Rises=F Damp=T DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86573257428 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 7.11D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.340D+01 0.440D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.335D+01 0.435D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=4.72D-03 DE=-1.20D-04 OVMax= 1.16D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86613573607 Delta-E= -0.000403161787 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613573607 IErMin= 3 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 4.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D+00 0.684D+00 0.848D+00 Coeff: -0.533D+00 0.684D+00 0.848D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.81D-04 DE=-4.03D-04 OVMax= 3.68D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613574578 Delta-E= -0.000000009708 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613574578 IErMin= 3 ErrMin= 2.76D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D+00 0.181D+00 0.541D+00 0.420D+00 Coeff: -0.142D+00 0.181D+00 0.541D+00 0.420D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=1.05D-04 DE=-9.71D-09 OVMax= 2.28D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613590590 Delta-E= -0.000000160121 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613590590 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.171D-01 0.145D+00 0.222D+00 0.637D+00 Coeff: 0.125D-01-0.171D-01 0.145D+00 0.222D+00 0.637D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.65D-07 MaxDP=3.13D-05 DE=-1.60D-07 OVMax= 7.79D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613591433 Delta-E= -0.000000008430 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613591433 IErMin= 6 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01-0.451D-01 0.666D-03 0.752D-01 0.439D+00 0.496D+00 Coeff: 0.347D-01-0.451D-01 0.666D-03 0.752D-01 0.439D+00 0.496D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=1.51D-05 DE=-8.43D-09 OVMax= 4.80D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613591829 Delta-E= -0.000000003954 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613591829 IErMin= 7 ErrMin= 7.57D-07 ErrMax= 7.57D-07 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.240D-01-0.521D-02 0.332D-01 0.217D+00 0.271D+00 Coeff-Com: 0.489D+00 Coeff: 0.185D-01-0.240D-01-0.521D-02 0.332D-01 0.217D+00 0.271D+00 Coeff: 0.489D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=5.60D-06 DE=-3.95D-09 OVMax= 2.26D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613591851 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613591851 IErMin= 8 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.163D-02-0.277D-02-0.110D-02 0.643D-02 0.244D-01 Coeff-Com: 0.257D+00 0.716D+00 Coeff: 0.127D-02-0.163D-02-0.277D-02-0.110D-02 0.643D-02 0.244D-01 Coeff: 0.257D+00 0.716D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=4.47D-06 DE=-2.22D-10 OVMax= 2.67D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613591858 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613591858 IErMin= 9 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 6.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.560D-02-0.113D-05-0.959D-02-0.550D-01-0.578D-01 Coeff-Com: -0.232D-02 0.369D+00 0.754D+00 Coeff: -0.431D-02 0.560D-02-0.113D-05-0.959D-02-0.550D-01-0.578D-01 Coeff: -0.232D-02 0.369D+00 0.754D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=3.89D-06 DE=-7.00D-11 OVMax= 2.41D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613591865 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613591865 IErMin=10 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.422D-02 0.896D-03-0.607D-02-0.388D-01-0.445D-01 Coeff-Com: -0.797D-01 0.124D-02 0.516D+00 0.650D+00 Coeff: -0.325D-02 0.422D-02 0.896D-03-0.607D-02-0.388D-01-0.445D-01 Coeff: -0.797D-01 0.124D-02 0.516D+00 0.650D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=2.05D-06 DE=-6.82D-11 OVMax= 1.56D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613591867 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613591867 IErMin=11 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 8.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.127D-03 0.540D-03 0.448D-03 0.318D-04-0.140D-02 Coeff-Com: -0.422D-01-0.162D+00 0.161D-01 0.311D+00 0.878D+00 Coeff: -0.102D-03 0.127D-03 0.540D-03 0.448D-03 0.318D-04-0.140D-02 Coeff: -0.422D-01-0.162D+00 0.161D-01 0.311D+00 0.878D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=1.67D-06 DE=-2.46D-11 OVMax= 1.28D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613591867 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613591867 IErMin=12 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.100D-02 0.753D-04 0.173D-02 0.977D-02 0.108D-01 Coeff-Com: -0.134D-02-0.852D-01-0.118D+00-0.734D-02 0.487D+00 0.703D+00 Coeff: 0.771D-03-0.100D-02 0.753D-04 0.173D-02 0.977D-02 0.108D-01 Coeff: -0.134D-02-0.852D-01-0.118D+00-0.734D-02 0.487D+00 0.703D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=7.55D-07 DE=-3.18D-12 OVMax= 5.27D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613591868 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86613591868 IErMin=13 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 9.38D-14 BMatP= 5.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.373D-03-0.688D-04 0.506D-03 0.330D-02 0.408D-02 Coeff-Com: 0.726D-02 0.150D-02-0.440D-01-0.763D-01-0.134D-01 0.282D+00 Coeff-Com: 0.835D+00 Coeff: 0.288D-03-0.373D-03-0.688D-04 0.506D-03 0.330D-02 0.408D-02 Coeff: 0.726D-02 0.150D-02-0.440D-01-0.763D-01-0.134D-01 0.282D+00 Coeff: 0.835D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=3.33D-07 DE=-1.36D-12 OVMax= 2.41D-06 SCF Done: E(UB+HF-LYP) = -1268.86613592 A.U. after 13 cycles Convg = 0.8695D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693763820D+02 PE=-6.422754212935D+03 EE= 2.702760415350D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:37:05 2008, MaxMem= 1009254400 cpu: 805.5 (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= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:37:26 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 14:37:37 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 14:38:50 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.27644196D+00-8.79187579D-04-9.59492886D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000118955 -0.000142871 0.000028571 2 47 0.000092264 0.000054333 -0.000037541 3 47 -0.000035452 -0.000038752 0.000024838 4 47 -0.000037800 0.000013890 0.000002480 5 47 0.000016116 -0.000011209 0.000008359 6 47 0.000019535 0.000020247 -0.000020480 7 47 -0.000016117 0.000013018 0.000025817 8 7 0.000091442 0.000099793 -0.000020595 9 6 -0.000034412 0.000038904 0.000038847 10 6 0.000026630 -0.000008382 -0.000000529 11 6 0.000009806 0.000005887 -0.000001493 12 6 -0.000020055 0.000014736 -0.000006591 13 6 0.000008186 -0.000037552 -0.000006883 14 1 0.000002985 -0.000004054 -0.000002083 15 1 0.000010657 -0.000009773 -0.000005887 16 1 -0.000011308 -0.000012614 -0.000020622 17 1 -0.000000969 0.000000003 -0.000001214 18 1 -0.000002553 0.000004395 -0.000004994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142871 RMS 0.000039231 Leave Link 716 at Wed Jul 16 14:39:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147028 RMS 0.000027884 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 26 27 28 29 30 31 32 33 34 Trust test= 1.45D+00 RLast= 5.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00111 0.00191 0.00449 0.01233 Eigenvalues --- 0.01789 0.02022 0.02056 0.02157 0.02216 Eigenvalues --- 0.02379 0.02429 0.02518 0.03211 0.04294 Eigenvalues --- 0.05169 0.05784 0.06731 0.07719 0.08107 Eigenvalues --- 0.08535 0.09143 0.09456 0.09511 0.10093 Eigenvalues --- 0.11702 0.11826 0.14612 0.15994 0.16013 Eigenvalues --- 0.16056 0.16283 0.16977 0.21662 0.22076 Eigenvalues --- 0.23461 0.23901 0.31599 0.35018 0.35196 Eigenvalues --- 0.35353 0.36146 0.36490 0.42817 0.43659 Eigenvalues --- 0.47116 0.50251 0.525771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.39637141D-06. Quartic linear search produced a step of 0.27530. Iteration 1 RMS(Cart)= 0.00368177 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31234 0.00000 0.00005 -0.00008 -0.00003 5.31231 R2 5.32646 0.00000 -0.00015 0.00035 0.00021 5.32667 R3 5.33799 -0.00001 -0.00036 -0.00142 -0.00178 5.33621 R4 4.40434 0.00004 -0.00011 0.00014 0.00003 4.40437 R5 5.32299 -0.00007 0.00068 0.00033 0.00100 5.32399 R6 5.39748 -0.00001 -0.00022 -0.00014 -0.00036 5.39712 R7 5.35933 0.00002 -0.00013 0.00021 0.00008 5.35941 R8 5.39378 -0.00001 0.00023 -0.00072 -0.00050 5.39327 R9 5.32283 0.00002 -0.00004 0.00072 0.00067 5.32350 R10 5.53856 -0.00001 -0.00023 -0.00172 -0.00194 5.53662 R11 5.24219 -0.00002 -0.00001 0.00001 0.00001 5.24220 R12 5.23982 -0.00001 -0.00006 -0.00074 -0.00079 5.23904 R13 5.53591 -0.00002 -0.00003 0.00036 0.00034 5.53625 R14 2.57039 0.00000 -0.00001 0.00002 0.00001 2.57040 R15 2.57048 0.00000 0.00001 -0.00003 -0.00002 2.57045 R16 2.65489 0.00002 -0.00004 0.00008 0.00004 2.65493 R17 2.05158 0.00000 0.00000 -0.00002 -0.00001 2.05156 R18 2.66015 0.00000 0.00003 -0.00006 -0.00004 2.66011 R19 2.05115 0.00003 -0.00004 0.00010 0.00005 2.05120 R20 2.66021 -0.00001 0.00001 -0.00001 0.00000 2.66021 R21 2.05335 0.00000 0.00000 0.00001 0.00000 2.05336 R22 2.65491 0.00001 -0.00001 0.00000 -0.00001 2.65490 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A1 2.09465 -0.00001 0.00018 0.00035 0.00053 2.09517 A2 2.11121 -0.00013 -0.00081 -0.00271 -0.00352 2.10768 A3 2.07732 0.00014 0.00063 0.00235 0.00298 2.08030 A4 2.12223 0.00002 -0.00014 0.00029 0.00014 2.12237 A5 2.12497 -0.00001 0.00013 -0.00018 -0.00005 2.12493 A6 2.09097 0.00000 -0.00002 0.00019 0.00016 2.09113 A7 2.99388 -0.00001 0.00136 0.00350 0.00486 2.99874 A8 2.10073 0.00000 -0.00019 -0.00034 -0.00053 2.10020 A9 2.03597 -0.00001 0.00001 -0.00011 -0.00010 2.03586 A10 2.98569 0.00002 0.00047 0.00092 0.00139 2.98707 A11 2.09149 0.00000 0.00022 0.00015 0.00036 2.09185 A12 2.07204 0.00001 -0.00007 0.00064 0.00056 2.07259 A13 2.05943 0.00000 0.00022 0.00088 0.00110 2.06053 A14 2.13567 -0.00001 0.00003 -0.00016 -0.00014 2.13553 A15 2.06143 0.00001 0.00018 0.00055 0.00072 2.06215 A16 2.07073 0.00000 0.00033 -0.00009 0.00023 2.07095 A17 2.10427 -0.00003 0.00019 -0.00008 0.00011 2.10438 A18 2.10385 0.00004 -0.00017 0.00010 -0.00007 2.10379 A19 2.07506 -0.00001 -0.00002 -0.00002 -0.00005 2.07502 A20 2.13322 0.00000 0.00004 0.00000 0.00003 2.13325 A21 2.02931 0.00000 0.00001 0.00007 0.00008 2.02939 A22 2.12066 -0.00001 -0.00004 -0.00007 -0.00011 2.12055 A23 2.07479 0.00000 -0.00001 0.00001 0.00000 2.07478 A24 2.09056 0.00001 0.00002 -0.00004 -0.00002 2.09054 A25 2.11784 -0.00001 -0.00001 0.00003 0.00002 2.11786 A26 2.07534 0.00000 -0.00001 -0.00002 -0.00003 2.07531 A27 2.10395 0.00000 0.00000 0.00003 0.00003 2.10397 A28 2.10390 0.00000 0.00001 -0.00001 0.00000 2.10390 A29 2.07469 0.00000 0.00000 0.00003 0.00003 2.07472 A30 2.11779 0.00000 0.00001 -0.00002 -0.00001 2.11778 A31 2.09070 0.00000 -0.00001 -0.00001 -0.00001 2.09069 A32 2.13327 0.00001 0.00001 0.00001 0.00002 2.13329 A33 2.02961 0.00000 0.00000 -0.00001 -0.00001 2.02960 A34 2.12030 -0.00001 0.00000 0.00000 -0.00001 2.12030 A35 3.14122 0.00001 0.00001 0.00040 0.00040 3.14162 A36 3.14341 0.00000 0.00021 0.00008 0.00029 3.14370 A37 3.15885 -0.00015 -0.00062 -0.00271 -0.00333 3.15552 A38 3.13462 0.00003 0.00049 0.00006 0.00053 3.13515 D1 2.90396 0.00001 -0.00483 0.00731 0.00247 2.90642 D2 -0.23932 0.00003 -0.00495 0.00842 0.00346 -0.23586 D3 -0.22979 -0.00002 -0.00385 0.00709 0.00324 -0.22655 D4 2.91012 0.00000 -0.00397 0.00821 0.00424 2.91435 D5 0.16093 0.00001 -0.00046 -0.00740 -0.00786 0.15307 D6 -2.97678 0.00000 -0.00059 -0.00344 -0.00404 -2.98082 D7 0.16527 -0.00002 -0.00150 0.00253 0.00103 0.16630 D8 -2.98013 -0.00002 -0.00138 -0.00136 -0.00274 -2.98287 D9 3.07833 0.00000 -0.00539 0.00285 -0.00253 3.07580 D10 -0.06441 0.00000 -0.00540 0.00347 -0.00192 -0.06633 D11 -0.05942 0.00000 -0.00551 0.00677 0.00126 -0.05816 D12 3.08103 0.00000 -0.00553 0.00739 0.00187 3.08289 D13 -0.33435 0.00001 0.00071 0.00787 0.00859 -0.32576 D14 0.17339 -0.00003 0.00116 -0.00353 -0.00237 0.17101 D15 0.15274 0.00001 -0.00311 -0.00121 -0.00433 0.14841 D16 -0.32659 0.00001 0.00327 0.00188 0.00515 -0.32143 D17 3.14016 0.00001 -0.00002 0.00067 0.00065 3.14081 D18 -0.00076 -0.00001 0.00021 0.00029 0.00050 -0.00025 D19 -0.00030 0.00001 -0.00001 0.00006 0.00005 -0.00025 D20 -3.14122 -0.00001 0.00022 -0.00032 -0.00009 -3.14132 D21 -3.14024 0.00000 -0.00004 -0.00052 -0.00056 -3.14080 D22 0.00168 0.00000 0.00010 -0.00061 -0.00051 0.00117 D23 0.00022 0.00000 -0.00005 0.00009 0.00004 0.00026 D24 -3.14104 -0.00001 0.00009 0.00000 0.00009 -3.14096 D25 0.00012 -0.00001 0.00002 -0.00008 -0.00006 0.00006 D26 -3.14154 -0.00001 0.00020 -0.00045 -0.00025 3.14139 D27 3.14100 0.00000 -0.00022 0.00032 0.00010 3.14110 D28 -0.00066 0.00001 -0.00004 -0.00005 -0.00010 -0.00076 D29 0.00015 0.00000 0.00002 -0.00005 -0.00003 0.00012 D30 -3.14143 0.00000 0.00006 -0.00009 -0.00002 -3.14145 D31 -3.14137 0.00000 -0.00016 0.00033 0.00017 -3.14120 D32 0.00024 0.00000 -0.00012 0.00029 0.00017 0.00041 D33 -0.00022 0.00001 -0.00008 0.00019 0.00011 -0.00011 D34 -3.14159 0.00000 -0.00004 0.00001 -0.00003 3.14156 D35 3.14135 0.00001 -0.00012 0.00023 0.00011 3.14146 D36 -0.00001 0.00000 -0.00008 0.00004 -0.00004 -0.00005 D37 0.00004 -0.00001 0.00010 -0.00022 -0.00012 -0.00008 D38 3.14129 -0.00001 -0.00005 -0.00012 -0.00017 3.14112 D39 3.14141 0.00000 0.00006 -0.00004 0.00002 3.14143 D40 -0.00053 0.00000 -0.00009 0.00006 -0.00003 -0.00055 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012214 0.001800 NO RMS Displacement 0.003684 0.001200 NO Predicted change in Energy=-7.690614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:39:12 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 0.062277 0.027810 0.007018 2 47 0 0.018894 -0.161724 2.811441 3 47 0 1.823402 1.596559 1.550663 4 47 0 2.025610 1.072290 4.426129 5 47 0 -0.024963 -0.346976 5.641122 6 47 0 -2.020162 -1.608807 4.187489 7 47 0 -1.732832 -1.745124 1.275143 8 7 0 0.075098 0.161103 -2.319822 9 6 0 -0.721989 -0.652116 -3.063770 10 6 0 -0.742674 -0.600697 -4.467602 11 6 0 0.089817 0.323734 -5.126333 12 6 0 0.914995 1.165309 -4.356584 13 6 0 0.879630 1.054163 -2.956521 14 1 0 0.095403 0.386717 -6.211082 15 1 0 -1.346660 -1.348097 -2.512396 16 1 0 -1.394351 -1.268661 -5.021985 17 1 0 1.572178 1.892233 -4.823382 18 1 0 1.498252 1.681429 -2.322157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811155 0.000000 3 Ag 2.818754 2.817334 0.000000 4 Ag 4.947136 2.856032 2.929855 0.000000 5 Ag 5.647229 2.836077 4.891384 2.774054 0.000000 6 Ag 4.948879 2.853998 5.656872 4.859373 2.772379 7 Ag 2.823801 2.817074 4.887694 5.656184 4.892178 8 N 2.330690 5.141716 4.483052 7.081145 7.977768 9 C 3.241468 5.942011 5.729620 8.162197 8.738083 10 C 4.589683 7.331927 6.901608 9.463653 10.137346 11 C 5.141948 7.952922 7.014819 9.775335 10.788935 12 C 4.589342 7.344699 5.992224 8.853145 10.155031 13 C 3.240992 5.957234 4.636767 7.471085 8.757907 14 H 6.228538 9.039500 8.043282 10.832634 11.875501 15 H 3.197761 5.622763 5.935381 8.085395 8.320396 16 H 5.393837 8.036488 7.858952 10.317124 10.790115 17 H 5.393389 8.057417 6.385843 9.296847 10.819924 18 H 3.197114 5.651508 3.887372 6.796214 8.357537 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929659 0.000000 8 N 7.061713 4.452649 0.000000 9 C 7.428409 4.587225 1.360195 0.000000 10 C 8.806751 5.938792 2.421167 1.404926 0.000000 11 C 9.743409 6.970016 2.811258 2.421875 1.407672 12 C 9.450506 6.870077 2.421210 2.766608 2.424658 13 C 8.157027 5.706833 1.360226 2.342664 2.766550 14 H 10.797593 7.995671 3.897848 3.413631 2.171884 15 H 6.738697 3.827821 2.082346 1.085641 2.178586 16 H 9.236977 6.324192 3.391930 2.160279 1.085450 17 H 10.313001 7.832335 3.392031 3.851383 3.420499 18 H 8.098171 5.926359 2.082490 3.305282 3.851335 11 12 13 14 15 11 C 0.000000 12 C 1.407722 0.000000 13 C 2.421862 1.404913 0.000000 14 H 1.086590 2.171888 3.413600 0.000000 15 H 3.419233 3.851406 3.305219 4.332367 0.000000 16 H 2.179304 3.420534 3.851317 2.524598 2.511298 17 H 2.179303 1.085453 2.160360 2.524510 4.935586 18 H 3.419127 2.178408 1.085621 4.332205 4.160258 16 17 18 16 H 0.000000 17 H 4.339469 0.000000 18 H 4.935510 2.511181 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 -2.096207 -0.021445 -0.005051 2 47 0 0.714864 0.000353 -0.004155 3 47 0 -0.670303 -2.446256 -0.185225 4 47 0 2.230174 -2.409485 0.226999 5 47 0 3.550879 0.018664 -0.007960 6 47 0 2.197926 2.429444 -0.217108 7 47 0 -0.702885 2.426673 0.192997 8 7 0 -4.426847 -0.006490 -0.001704 9 6 0 -5.110983 1.157678 0.162004 10 6 0 -6.515027 1.206976 0.168735 11 6 0 -7.238050 0.010963 0.000418 12 6 0 -6.530201 -1.194024 -0.168806 13 6 0 -5.125657 -1.162129 -0.164112 14 1 0 -8.324618 0.017711 0.001078 15 1 0 -4.511336 2.053918 0.287681 16 1 0 -7.020424 2.158201 0.302698 17 1 0 -7.047680 -2.138881 -0.301734 18 1 0 -4.537585 -2.065872 -0.290576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924807 0.0872369 0.0603147 Leave Link 202 at Wed Jul 16 14:39:23 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 1826.5927665880 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 14:39:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 14:39:50 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:40:01 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 Leave Link 401 at Wed Jul 16 14:40:12 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= -1268.86612453382 DIIS: error= 2.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86612453382 IErMin= 1 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-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=4.72D-05 MaxDP=9.49D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86613690769 Delta-E= -0.000012373874 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86613690769 IErMin= 2 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.107D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=9.92D-05 DE=-1.24D-05 OVMax= 5.09D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613703683 Delta-E= -0.000000129136 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613703683 IErMin= 3 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.558D+00 0.484D+00 Coeff: -0.415D-01 0.558D+00 0.484D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=6.86D-05 DE=-1.29D-07 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613709967 Delta-E= -0.000000062839 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613709967 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-02 0.951D-01 0.206D+00 0.708D+00 Coeff: -0.858D-02 0.951D-01 0.206D+00 0.708D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=3.20D-05 DE=-6.28D-08 OVMax= 1.00D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613710366 Delta-E= -0.000000003995 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613710366 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.120D-01 0.709D-01 0.426D+00 0.515D+00 Coeff: 0.107D-04-0.120D-01 0.709D-01 0.426D+00 0.515D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.07D-05 DE=-4.00D-09 OVMax= 4.15D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613710515 Delta-E= -0.000000001489 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613710515 IErMin= 6 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.211D-01 0.226D-02 0.913D-01 0.254D+00 0.672D+00 Coeff: 0.133D-02-0.211D-01 0.226D-02 0.913D-01 0.254D+00 0.672D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=7.81D-06 DE=-1.49D-09 OVMax= 3.50D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613710543 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613710543 IErMin= 7 ErrMin= 4.52D-07 ErrMax= 4.52D-07 EMaxC= 1.00D-01 BMatC= 9.55D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.102D-01-0.110D-01-0.203D-01 0.415D-01 0.392D+00 Coeff-Com: 0.607D+00 Coeff: 0.773D-03-0.102D-01-0.110D-01-0.203D-01 0.415D-01 0.392D+00 Coeff: 0.607D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=3.28D-06 DE=-2.78D-10 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613710551 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613710551 IErMin= 8 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 9.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.788D-03-0.725D-02-0.345D-01-0.478D-01 0.670D-01 Coeff-Com: 0.408D+00 0.615D+00 Coeff: 0.139D-03-0.788D-03-0.725D-02-0.345D-01-0.478D-01 0.670D-01 Coeff: 0.408D+00 0.615D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=1.70D-06 DE=-7.69D-11 OVMax= 1.48D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613710555 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613710555 IErMin= 9 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.219D-02-0.561D-03-0.108D-01-0.350D-01-0.702D-01 Coeff-Com: 0.478D-01 0.315D+00 0.752D+00 Coeff: -0.126D-03 0.219D-02-0.561D-03-0.108D-01-0.350D-01-0.702D-01 Coeff: 0.478D-01 0.315D+00 0.752D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=1.81D-06 DE=-4.41D-11 OVMax= 1.17D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613710556 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613710556 IErMin=10 ErrMin= 7.48D-08 ErrMax= 7.48D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-04 0.134D-02 0.122D-02 0.142D-02-0.125D-01-0.557D-01 Coeff-Com: -0.578D-01 0.646D-01 0.430D+00 0.628D+00 Coeff: -0.934D-04 0.134D-02 0.122D-02 0.142D-02-0.125D-01-0.557D-01 Coeff: -0.578D-01 0.646D-01 0.430D+00 0.628D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=8.61D-07 DE=-1.36D-11 OVMax= 6.32D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86613710558 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613710558 IErMin=11 ErrMin= 4.86D-08 ErrMax= 4.86D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.663D-04 0.121D-02 0.635D-02 0.475D-02-0.128D-01 Coeff-Com: -0.679D-01-0.812D-01 0.305D-01 0.440D+00 0.679D+00 Coeff: -0.170D-04 0.663D-04 0.121D-02 0.635D-02 0.475D-02-0.128D-01 Coeff: -0.679D-01-0.812D-01 0.305D-01 0.440D+00 0.679D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=8.13D-07 DE=-1.41D-11 OVMax= 5.39D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86613710558 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86613710558 IErMin=12 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 6.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-04-0.757D-03 0.171D-04 0.319D-02 0.945D-02 0.250D-01 Coeff-Com: -0.324D-02-0.860D-01-0.231D+00-0.100D+00 0.352D+00 0.103D+01 Coeff: 0.443D-04-0.757D-03 0.171D-04 0.319D-02 0.945D-02 0.250D-01 Coeff: -0.324D-02-0.860D-01-0.231D+00-0.100D+00 0.352D+00 0.103D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.97D-07 DE= 0.00D+00 OVMax= 5.36D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613710557 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 4.75D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.86613710558 IErMin=13 ErrMin= 4.75D-09 ErrMax= 4.75D-09 EMaxC= 1.00D-01 BMatC= 2.76D-14 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-04-0.371D-03-0.117D-03 0.829D-03 0.405D-02 0.127D-01 Coeff-Com: 0.591D-02-0.303D-01-0.106D+00-0.938D-01 0.754D-01 0.499D+00 Coeff-Com: 0.633D+00 Coeff: 0.234D-04-0.371D-03-0.117D-03 0.829D-03 0.405D-02 0.127D-01 Coeff: 0.591D-02-0.303D-01-0.106D+00-0.938D-01 0.754D-01 0.499D+00 Coeff: 0.633D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=1.65D-07 DE= 1.18D-11 OVMax= 8.37D-07 SCF Done: E(UB+HF-LYP) = -1268.86613711 A.U. after 13 cycles Convg = 0.3156D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693885706D+02 PE=-6.422822307610D+03 EE= 2.702794015346D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:43:45 2008, MaxMem= 1009254400 cpu: 805.5 (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= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:44:06 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 14:44:17 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 14:45:30 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.27592369D+00-2.72010994D-04-8.70851334D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000081873 -0.000136754 0.000008156 2 47 0.000101186 0.000047443 -0.000061999 3 47 -0.000044253 -0.000027814 0.000028859 4 47 -0.000035537 0.000016442 0.000026575 5 47 0.000040454 -0.000002932 0.000020549 6 47 -0.000015888 0.000006288 -0.000024612 7 47 -0.000024056 0.000015633 0.000036354 8 7 0.000062575 0.000079285 -0.000028807 9 6 -0.000033997 0.000029946 0.000020880 10 6 0.000015754 -0.000036454 0.000009571 11 6 0.000012051 0.000018553 -0.000006129 12 6 -0.000012143 0.000010181 -0.000010470 13 6 0.000015125 -0.000023104 -0.000008070 14 1 0.000002476 -0.000005087 -0.000000744 15 1 0.000008086 -0.000006314 0.000002512 16 1 -0.000005032 0.000005675 -0.000010574 17 1 -0.000001605 0.000002605 -0.000000855 18 1 -0.000003322 0.000006407 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136754 RMS 0.000036004 Leave Link 716 at Wed Jul 16 14:45:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117328 RMS 0.000024120 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 26 27 28 29 30 31 32 33 34 35 Trust test= 1.54D+00 RLast= 1.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00112 0.00135 0.00587 0.01207 Eigenvalues --- 0.01760 0.02024 0.02053 0.02137 0.02214 Eigenvalues --- 0.02316 0.02394 0.02528 0.03168 0.03392 Eigenvalues --- 0.05185 0.05775 0.06580 0.07531 0.07988 Eigenvalues --- 0.08548 0.08844 0.09397 0.09478 0.10018 Eigenvalues --- 0.11534 0.11789 0.13687 0.15994 0.16013 Eigenvalues --- 0.16059 0.16298 0.16838 0.21672 0.22078 Eigenvalues --- 0.23389 0.23777 0.31642 0.35018 0.35199 Eigenvalues --- 0.35353 0.36148 0.36502 0.42818 0.43696 Eigenvalues --- 0.47114 0.50257 0.526241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.42504288D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01014055 RMS(Int)= 0.00007404 Iteration 2 RMS(Cart)= 0.00006266 RMS(Int)= 0.00003309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31231 0.00001 -0.00006 0.00042 0.00033 5.31264 R2 5.32667 0.00001 0.00042 0.00014 0.00061 5.32728 R3 5.33621 0.00000 -0.00355 -0.00048 -0.00399 5.33222 R4 4.40437 0.00004 0.00006 0.00053 0.00059 4.40496 R5 5.32399 -0.00007 0.00201 -0.00031 0.00164 5.32563 R6 5.39712 0.00001 -0.00072 0.00026 -0.00054 5.39658 R7 5.35941 0.00003 0.00017 0.00079 0.00093 5.36034 R8 5.39327 0.00001 -0.00100 0.00091 -0.00014 5.39313 R9 5.32350 0.00001 0.00134 0.00028 0.00157 5.32507 R10 5.53662 0.00000 -0.00387 -0.00066 -0.00448 5.53214 R11 5.24220 -0.00003 0.00002 -0.00068 -0.00061 5.24159 R12 5.23904 0.00001 -0.00157 0.00012 -0.00141 5.23763 R13 5.53625 -0.00002 0.00069 -0.00078 -0.00004 5.53621 R14 2.57040 0.00000 0.00001 -0.00001 0.00000 2.57040 R15 2.57045 0.00001 -0.00004 0.00001 -0.00004 2.57042 R16 2.65493 0.00001 0.00008 -0.00012 -0.00004 2.65488 R17 2.05156 0.00000 -0.00003 0.00002 -0.00001 2.05155 R18 2.66011 0.00002 -0.00007 0.00010 0.00003 2.66014 R19 2.05120 0.00001 0.00011 -0.00016 -0.00005 2.05115 R20 2.66021 -0.00001 -0.00001 0.00000 0.00000 2.66020 R21 2.05336 0.00000 0.00001 -0.00001 0.00000 2.05335 R22 2.65490 0.00001 -0.00002 0.00000 -0.00001 2.65489 R23 2.05121 0.00000 0.00000 0.00001 0.00000 2.05121 R24 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A1 2.09517 -0.00002 0.00105 -0.00006 0.00094 2.09611 A2 2.10768 -0.00010 -0.00705 -0.00086 -0.00791 2.09978 A3 2.08030 0.00012 0.00596 0.00092 0.00690 2.08721 A4 2.12237 0.00002 0.00029 0.00023 0.00048 2.12286 A5 2.12493 -0.00001 -0.00009 0.00014 0.00004 2.12497 A6 2.09113 0.00000 0.00032 0.00052 0.00078 2.09191 A7 2.99874 -0.00002 0.00971 0.00345 0.01313 3.01187 A8 2.10020 0.00001 -0.00107 -0.00016 -0.00121 2.09898 A9 2.03586 -0.00001 -0.00020 -0.00039 -0.00055 2.03531 A10 2.98707 0.00003 0.00278 0.00234 0.00509 2.99216 A11 2.09185 -0.00001 0.00072 -0.00038 0.00036 2.09220 A12 2.07259 0.00002 0.00111 0.00060 0.00161 2.07420 A13 2.06053 -0.00001 0.00219 0.00107 0.00315 2.06368 A14 2.13553 0.00000 -0.00027 0.00015 -0.00015 2.13538 A15 2.06215 0.00001 0.00144 0.00018 0.00157 2.06373 A16 2.07095 0.00000 0.00046 0.00094 0.00135 2.07230 A17 2.10438 -0.00004 0.00023 -0.00035 -0.00012 2.10426 A18 2.10379 0.00004 -0.00013 0.00033 0.00019 2.10398 A19 2.07502 0.00000 -0.00010 0.00002 -0.00008 2.07494 A20 2.13325 0.00000 0.00006 0.00003 0.00009 2.13334 A21 2.02939 0.00000 0.00017 -0.00003 0.00014 2.02953 A22 2.12055 0.00000 -0.00023 0.00000 -0.00023 2.12032 A23 2.07478 0.00000 -0.00001 -0.00003 -0.00003 2.07475 A24 2.09054 0.00001 -0.00004 0.00006 0.00002 2.09056 A25 2.11786 -0.00001 0.00004 -0.00003 0.00001 2.11787 A26 2.07531 0.00000 -0.00005 0.00002 -0.00003 2.07528 A27 2.10397 0.00000 0.00005 -0.00003 0.00003 2.10400 A28 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A29 2.07472 0.00000 0.00006 -0.00003 0.00002 2.07474 A30 2.11778 0.00000 -0.00003 0.00003 0.00000 2.11778 A31 2.09069 0.00000 -0.00003 0.00001 -0.00002 2.09067 A32 2.13329 0.00000 0.00004 -0.00001 0.00003 2.13332 A33 2.02960 0.00000 -0.00003 0.00001 -0.00002 2.02958 A34 2.12030 0.00000 -0.00001 0.00000 -0.00001 2.12028 A35 3.14162 0.00001 0.00081 -0.00180 -0.00103 3.14059 A36 3.14370 0.00000 0.00057 -0.00271 -0.00213 3.14157 A37 3.15552 -0.00012 -0.00666 -0.00087 -0.00755 3.14798 A38 3.13515 0.00003 0.00106 0.00151 0.00247 3.13762 D1 2.90642 0.00002 0.00493 0.00725 0.01216 2.91858 D2 -0.23586 0.00003 0.00692 0.00709 0.01394 -0.22193 D3 -0.22655 -0.00002 0.00649 0.00850 0.01502 -0.21153 D4 2.91435 -0.00001 0.00847 0.00833 0.01679 2.93115 D5 0.15307 0.00002 -0.01572 -0.00206 -0.01779 0.13528 D6 -2.98082 0.00000 -0.00809 -0.00294 -0.01114 -2.99196 D7 0.16630 -0.00003 0.00205 -0.00433 -0.00228 0.16402 D8 -2.98287 -0.00001 -0.00548 -0.00347 -0.00894 -2.99181 D9 3.07580 0.00001 -0.00506 0.00472 -0.00029 3.07551 D10 -0.06633 0.00001 -0.00384 0.00481 0.00102 -0.06531 D11 -0.05816 -0.00001 0.00252 0.00385 0.00635 -0.05181 D12 3.08289 -0.00001 0.00373 0.00394 0.00767 3.09056 D13 -0.32576 0.00001 0.01717 0.00841 0.02562 -0.30014 D14 0.17101 -0.00003 -0.00474 -0.00841 -0.01318 0.15783 D15 0.14841 0.00002 -0.00866 0.00199 -0.00669 0.14173 D16 -0.32143 0.00001 0.01031 0.00456 0.01489 -0.30654 D17 3.14081 0.00001 0.00130 -0.00001 0.00130 -3.14107 D18 -0.00025 0.00000 0.00101 0.00046 0.00147 0.00122 D19 -0.00025 0.00001 0.00011 -0.00010 0.00000 -0.00025 D20 -3.14132 0.00000 -0.00018 0.00037 0.00018 -3.14114 D21 -3.14080 0.00000 -0.00112 -0.00019 -0.00132 3.14106 D22 0.00117 -0.00001 -0.00102 -0.00024 -0.00126 -0.00010 D23 0.00026 0.00000 0.00007 -0.00010 -0.00002 0.00024 D24 -3.14096 -0.00001 0.00017 -0.00015 0.00003 -3.14092 D25 0.00006 -0.00001 -0.00012 0.00009 -0.00003 0.00004 D26 3.14139 0.00000 -0.00050 0.00066 0.00016 3.14155 D27 3.14110 0.00000 0.00019 -0.00040 -0.00021 3.14089 D28 -0.00076 0.00001 -0.00019 0.00017 -0.00002 -0.00078 D29 0.00012 0.00000 -0.00006 0.00012 0.00007 0.00019 D30 -3.14145 0.00000 -0.00005 0.00021 0.00016 -3.14129 D31 -3.14120 0.00000 0.00033 -0.00046 -0.00012 -3.14133 D32 0.00041 0.00000 0.00034 -0.00037 -0.00003 0.00038 D33 -0.00011 0.00001 0.00023 -0.00031 -0.00008 -0.00020 D34 3.14156 0.00000 -0.00007 0.00014 0.00007 -3.14155 D35 3.14146 0.00001 0.00022 -0.00040 -0.00018 3.14128 D36 -0.00005 0.00000 -0.00008 0.00005 -0.00003 -0.00008 D37 -0.00008 -0.00001 -0.00024 0.00031 0.00006 -0.00002 D38 3.14112 0.00000 -0.00035 0.00035 0.00000 3.14112 D39 3.14143 0.00000 0.00005 -0.00014 -0.00009 3.14134 D40 -0.00055 0.00000 -0.00006 -0.00009 -0.00015 -0.00070 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.044580 0.001800 NO RMS Displacement 0.010152 0.001200 NO Predicted change in Energy=-6.992866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:45:52 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 0.050670 0.021692 0.006810 2 47 0 0.015572 -0.159322 2.812085 3 47 0 1.823267 1.588666 1.539673 4 47 0 2.014963 1.095880 4.419008 5 47 0 -0.017000 -0.342032 5.642578 6 47 0 -2.003142 -1.625911 4.197291 7 47 0 -1.735821 -1.751111 1.282565 8 7 0 0.069920 0.159772 -2.320020 9 6 0 -0.728575 -0.648778 -3.067536 10 6 0 -0.744572 -0.595638 -4.471343 11 6 0 0.094333 0.325680 -5.126317 12 6 0 0.921016 1.162401 -4.352904 13 6 0 0.880640 1.049774 -2.953100 14 1 0 0.103585 0.390046 -6.210958 15 1 0 -1.358463 -1.342420 -2.519169 16 1 0 -1.397705 -1.259759 -5.028567 17 1 0 1.583039 1.886850 -4.816704 18 1 0 1.500200 1.673353 -2.316024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811329 0.000000 3 Ag 2.819074 2.818202 0.000000 4 Ag 4.947709 2.855748 2.927483 0.000000 5 Ag 5.647899 2.836570 4.893670 2.773732 0.000000 6 Ag 4.949028 2.853924 5.660198 4.858237 2.771634 7 Ag 2.821690 2.817907 4.887466 5.657828 4.893828 8 N 2.331002 5.142303 4.473611 7.076298 7.978867 9 C 3.241659 5.946703 5.722275 8.162057 8.744514 10 C 4.589919 7.335974 6.891828 9.461216 10.143228 11 C 5.142305 7.953594 7.001412 9.767049 10.790150 12 C 4.589752 7.341924 5.976472 8.840112 10.151495 13 C 3.241430 5.953791 4.622117 7.459008 8.753774 14 H 6.228893 9.040180 8.029089 10.823481 11.876733 15 H 3.197972 5.631160 5.932021 8.090959 8.331531 16 H 5.393971 8.042645 7.850475 10.317559 10.799162 17 H 5.393816 8.052466 6.367900 9.279579 10.813169 18 H 3.197605 5.644496 3.870135 6.779315 8.348834 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929635 0.000000 8 N 7.068351 4.459910 0.000000 9 C 7.440230 4.599246 1.360195 0.000000 10 C 8.819903 5.951904 2.421205 1.404903 0.000000 11 C 9.753860 6.981139 2.811303 2.421843 1.407686 12 C 9.456808 6.877925 2.421208 2.766531 2.424647 13 C 8.161102 5.712415 1.360206 2.342594 2.766542 14 H 10.808979 8.007550 3.897891 3.413612 2.171912 15 H 6.753282 3.842215 2.082431 1.085635 2.178424 16 H 9.252950 6.339254 3.391935 2.160249 1.085421 17 H 10.317572 7.839049 3.392014 3.851306 3.420496 18 H 8.098261 5.928629 2.082461 3.305224 3.851327 11 12 13 14 15 11 C 0.000000 12 C 1.407719 0.000000 13 C 2.421871 1.404907 0.000000 14 H 1.086588 2.171886 3.413604 0.000000 15 H 3.419122 3.851329 3.305218 4.332243 0.000000 16 H 2.179301 3.420504 3.851280 2.524634 2.511066 17 H 2.179302 1.085455 2.160343 2.524509 4.935513 18 H 3.419127 2.178395 1.085621 4.332195 4.160302 16 17 18 16 H 0.000000 17 H 4.339455 0.000000 18 H 4.935473 2.511144 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 2.096090 0.009254 -0.007900 2 47 0 -0.715222 -0.000451 -0.008356 3 47 0 0.681170 2.442207 -0.168893 4 47 0 -2.221290 2.415835 0.212142 5 47 0 -3.551782 -0.008081 -0.006973 6 47 0 -2.208687 -2.424554 -0.203727 7 47 0 0.695020 -2.432403 0.185097 8 7 0 4.427078 0.002064 -0.004394 9 6 0 5.114951 -1.161160 0.150103 10 6 0 6.519118 -1.205898 0.158177 11 6 0 7.238365 -0.006072 0.001073 12 6 0 6.526677 1.197958 -0.158569 13 6 0 5.122249 1.161346 -0.155934 14 1 0 8.324947 -0.009207 0.002882 15 1 0 4.518321 -2.060573 0.267124 16 1 0 7.027492 -2.156563 0.284398 17 1 0 7.041141 2.145646 -0.282769 18 1 0 4.531330 2.064197 -0.275291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925322 0.0872406 0.0602866 Leave Link 202 at Wed Jul 16 14:46:03 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 1826.6037493696 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 14:46:14 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= 4347 LenP2D= 18269. 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 14:46:31 2008, MaxMem= 1009254400 cpu: 24.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:46:42 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= 0.7785 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= 10068.7200613559 Leave Link 401 at Wed Jul 16 14:47:02 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= -1260.75172759545 DIIS: error= 1.94D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.75172759545 IErMin= 1 ErrMin= 1.94D-01 ErrMax= 1.94D-01 EMaxC= 1.00D-01 BMatC= 1.19D+01 BMatP= 1.19D+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=3.12D-02 MaxDP=7.45D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -1267.47015888717 Delta-E= -6.718431291724 Rises=F Damp=F DIIS: error= 1.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.47015888717 IErMin= 2 ErrMin= 1.51D-01 ErrMax= 1.51D-01 EMaxC= 1.00D-01 BMatC= 8.26D+00 BMatP= 1.19D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.400D+00 0.600D+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= 0.435 Goal= None Shift= 0.000 RMSDP=2.10D-02 MaxDP=6.15D-01 DE=-6.72D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: E= -1260.53569123309 Delta-E= 6.934467654087 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1267.47015888717 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= -0.036 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.83D-01 DE= 6.93D+00 OVMax= 9.93D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.13223780043 Delta-E= -7.596546567348 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.13223780043 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: 0.616D-01 0.309D+00 0.762D-01 0.553D+00 Coeff-En: 0.000D+00 0.264D+00 0.214D-01 0.715D+00 Coeff: 0.294D-01 0.285D+00 0.476D-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=2.72D-01 DE=-7.60D+00 OVMax= 9.05D-01 Cycle 5 Pass 1 IDiag 1: E= -1267.78553677691 Delta-E= 0.346701023529 Rises=F Damp=F DIIS: error= 7.26D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1268.13223780043 IErMin= 4 ErrMin= 5.23D-02 ErrMax= 7.26D-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= -0.008 Goal= None Shift= 0.000 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.16D-03 MaxDP=4.03D-01 DE= 3.47D-01 OVMax= 9.18D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.44309205907 Delta-E= -0.657555282160 Rises=F Damp=F DIIS: error= 5.70D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.44309205907 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: 0.632D-02 0.231D-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: 0.272D-02 0.992D-02-0.454D-02 0.277D+00 0.292D+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=3.71D-01 DE=-6.58D-01 OVMax= 9.90D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.81350520764 Delta-E= -0.370413148575 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.81350520764 IErMin= 7 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.19D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.378D-03 0.210D-02-0.810D-02 0.453D-01-0.189D-01 0.232D+00 Coeff-Com: 0.747D+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: 0.316D-03 0.175D-02-0.677D-02 0.379D-01-0.158D-01 0.216D+00 Coeff: 0.767D+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= 8.03D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.85801413929 Delta-E= -0.044508931653 Rises=F Damp=F DIIS: error= 3.89D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.85801413929 IErMin= 8 ErrMin= 3.89D-03 ErrMax= 3.89D-03 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.49D-01 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: 0.105D-02 0.430D-02-0.719D-02 0.249D-01-0.294D-01 0.108D+00 Coeff-Com: 0.378D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.101D-02 0.413D-02-0.691D-02 0.240D-01-0.283D-01 0.104D+00 Coeff: 0.363D+00 0.539D+00 Gap= 0.037 Goal= None Shift= 0.000 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.03D-04 MaxDP=1.68D-02 DE=-4.45D-02 OVMax= 2.83D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86346929473 Delta-E= -0.005455155439 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86346929473 IErMin= 9 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 6.53D-03 BMatP= 1.90D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 Coeff-Com: 0.319D-05 0.335D-03-0.127D-02 0.213D-01 0.283D-02 0.454D-02 Coeff-Com: -0.171D+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: 0.307D-05 0.322D-03-0.122D-02 0.205D-01 0.273D-02 0.437D-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=4.38D-04 MaxDP=1.22D-02 DE=-5.46D-03 OVMax= 2.92D-02 Cycle 10 Pass 1 IDiag 1: E= -1268.86591165648 Delta-E= -0.002442361744 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86591165648 IErMin=10 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 6.53D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.675D-04-0.210D-03 0.466D-04 0.956D-02 0.462D-02-0.649D-02 Coeff-Com: -0.130D+00 0.712D-01 0.538D+00 0.514D+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: 0.668D-04-0.208D-03 0.461D-04 0.946D-02 0.458D-02-0.642D-02 Coeff: -0.129D+00 0.705D-01 0.532D+00 0.519D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=6.11D-03 DE=-2.44D-03 OVMax= 5.38D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86608375802 Delta-E= -0.000172101546 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86608375802 IErMin=11 ErrMin= 4.44D-04 ErrMax= 4.44D-04 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.424D-04-0.992D-04 0.312D-03-0.740D-03 0.667D-03-0.795D-03 Coeff-Com: -0.106D-01-0.763D-02 0.496D-01 0.205D+00 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.422D-04-0.988D-04 0.310D-03-0.737D-03 0.664D-03-0.792D-03 Coeff: -0.106D-01-0.760D-02 0.494D-01 0.204D+00 0.766D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=3.07D-03 DE=-1.72D-04 OVMax= 2.76D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.86611495070 Delta-E= -0.000031192681 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86611495070 IErMin=12 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.337D-04 0.251D-04 0.826D-04-0.159D-02-0.276D-03-0.185D-03 Coeff-Com: 0.138D-01-0.121D-01-0.464D-01-0.104D-01 0.252D+00 0.805D+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-04 0.250D-04 0.822D-04-0.158D-02-0.275D-03-0.185D-03 Coeff: 0.137D-01-0.121D-01-0.462D-01-0.103D-01 0.251D+00 0.806D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=1.64D-03 DE=-3.12D-05 OVMax= 2.67D-03 Cycle 13 Pass 1 IDiag 1: E= -1268.86612804717 Delta-E= -0.000013096463 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86612804717 IErMin=13 ErrMin= 3.03D-04 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 6.82D-06 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.177D-05 0.696D-04-0.894D-04-0.502D-03-0.269D-03-0.346D-03 Coeff-Com: 0.868D-02-0.294D-02-0.347D-01-0.546D-01-0.130D+00 0.464D+00 Coeff-Com: 0.750D+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: 0.177D-05 0.694D-04-0.891D-04-0.500D-03-0.268D-03-0.345D-03 Coeff: 0.865D-02-0.294D-02-0.346D-01-0.544D-01-0.130D+00 0.463D+00 Coeff: 0.751D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.30D-03 DE=-1.31D-05 OVMax= 2.08D-03 Cycle 14 Pass 1 IDiag 1: E= -1268.86613479746 Delta-E= -0.000006750291 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86613479746 IErMin=14 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 6.82D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.106D-04-0.412D-05-0.257D-04 0.182D-03-0.121D-04-0.236D-03 Coeff-Com: -0.135D-02 0.255D-02-0.212D-02-0.134D-01-0.139D+00-0.101D+00 Coeff-Com: 0.313D+00 0.941D+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: -0.106D-04-0.412D-05-0.257D-04 0.181D-03-0.121D-04-0.235D-03 Coeff: -0.135D-02 0.254D-02-0.212D-02-0.134D-01-0.139D+00-0.101D+00 Coeff: 0.313D+00 0.941D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.80D-04 DE=-6.75D-06 OVMax= 1.49D-03 Cycle 15 Pass 1 IDiag 1: E= -1268.86613736046 Delta-E= -0.000002563004 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86613736046 IErMin=15 ErrMin= 6.03D-05 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05-0.240D-05 0.178D-04 0.161D-03 0.514D-04-0.124D-03 Coeff-Com: -0.245D-02 0.852D-03 0.712D-02 0.698D-02-0.709D-02-0.167D+00 Coeff-Com: -0.834D-01 0.325D+00 0.919D+00 Coeff: 0.229D-05-0.240D-05 0.178D-04 0.161D-03 0.514D-04-0.124D-03 Coeff: -0.245D-02 0.852D-03 0.712D-02 0.698D-02-0.709D-02-0.167D+00 Coeff: -0.834D-01 0.325D+00 0.919D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=4.61D-04 DE=-2.56D-06 OVMax= 7.47D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.86613807811 Delta-E= -0.000000717646 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86613807811 IErMin=16 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-05 0.238D-05-0.333D-05-0.191D-05 0.499D-04-0.105D-03 Coeff-Com: -0.671D-03-0.161D-03 0.373D-02 0.671D-02 0.302D-01-0.566D-02 Coeff-Com: -0.109D+00-0.170D+00 0.202D+00 0.104D+01 Coeff: 0.308D-05 0.238D-05-0.333D-05-0.191D-05 0.499D-04-0.105D-03 Coeff: -0.671D-03-0.161D-03 0.373D-02 0.671D-02 0.302D-01-0.566D-02 Coeff: -0.109D+00-0.170D+00 0.202D+00 0.104D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=2.81D-04 DE=-7.18D-07 OVMax= 3.86D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.86613820229 Delta-E= -0.000000124181 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86613820229 IErMin=17 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 9.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-05 0.119D-05-0.679D-05-0.382D-04 0.272D-04-0.632D-04 Coeff-Com: -0.264D-04-0.100D-03 0.156D-02 0.331D-02 0.214D-01 0.261D-01 Coeff-Com: -0.575D-01-0.179D+00-0.397D-01 0.719D+00 0.505D+00 Coeff: 0.153D-05 0.119D-05-0.679D-05-0.382D-04 0.272D-04-0.632D-04 Coeff: -0.264D-04-0.100D-03 0.156D-02 0.331D-02 0.214D-01 0.261D-01 Coeff: -0.575D-01-0.179D+00-0.397D-01 0.719D+00 0.505D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=9.22D-05 DE=-1.24D-07 OVMax= 1.34D-04 Cycle 18 Pass 1 IDiag 1: E= -1268.86613823994 Delta-E= -0.000000037653 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86613823994 IErMin=18 ErrMin= 4.46D-06 ErrMax= 4.46D-06 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-07-0.316D-06-0.446D-06-0.216D-04-0.175D-05-0.852D-05 Coeff-Com: 0.136D-03 0.139D-03 0.247D-03-0.391D-03 0.231D-02 0.131D-01 Coeff-Com: 0.202D-02-0.508D-01-0.725D-01 0.116D+00 0.246D+00 0.744D+00 Coeff: -0.729D-07-0.316D-06-0.446D-06-0.216D-04-0.175D-05-0.852D-05 Coeff: 0.136D-03 0.139D-03 0.247D-03-0.391D-03 0.231D-02 0.131D-01 Coeff: 0.202D-02-0.508D-01-0.725D-01 0.116D+00 0.246D+00 0.744D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=3.72D-05 DE=-3.77D-08 OVMax= 6.17D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86613824529 Delta-E= -0.000000005349 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86613824529 IErMin=19 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 8.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-06-0.359D-06 0.143D-05-0.547D-05-0.551D-05 0.240D-05 Coeff-Com: 0.683D-04 0.114D-03 0.113D-04-0.766D-03-0.230D-02 0.391D-02 Coeff-Com: 0.109D-01-0.169D-02-0.405D-01-0.457D-01 0.616D-01 0.452D+00 Coeff-Com: 0.562D+00 Coeff: -0.291D-06-0.359D-06 0.143D-05-0.547D-05-0.551D-05 0.240D-05 Coeff: 0.683D-04 0.114D-03 0.113D-04-0.766D-03-0.230D-02 0.391D-02 Coeff: 0.109D-01-0.169D-02-0.405D-01-0.457D-01 0.616D-01 0.452D+00 Coeff: 0.562D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.24D-05 DE=-5.35D-09 OVMax= 1.76D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86613824614 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613824614 IErMin=20 ErrMin= 8.90D-07 ErrMax= 8.90D-07 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-07-0.365D-07 0.234D-06 0.188D-05-0.404D-06-0.175D-05 Coeff-Com: -0.710D-05 0.109D-04 0.163D-05-0.561D-04-0.860D-03-0.117D-02 Coeff-Com: 0.237D-02 0.789D-02-0.243D-02-0.325D-01-0.175D-01 0.441D-01 Coeff-Com: 0.223D+00 0.777D+00 Coeff: -0.607D-07-0.365D-07 0.234D-06 0.188D-05-0.404D-06-0.175D-05 Coeff: -0.710D-05 0.109D-04 0.163D-05-0.561D-04-0.860D-03-0.117D-02 Coeff: 0.237D-02 0.789D-02-0.243D-02-0.325D-01-0.175D-01 0.441D-01 Coeff: 0.223D+00 0.777D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=3.50D-06 DE=-8.53D-10 OVMax= 8.51D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86613824622 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613824622 IErMin=20 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-07 0.664D-07 0.627D-06 0.606D-07-0.605D-06-0.423D-05 Coeff-Com: -0.879D-05-0.279D-04 0.169D-04-0.105D-03-0.842D-03-0.523D-04 Coeff-Com: 0.286D-02 0.411D-02-0.718D-02-0.125D-01-0.414D-01-0.548D-02 Coeff-Com: 0.298D+00 0.763D+00 Coeff: 0.210D-07 0.664D-07 0.627D-06 0.606D-07-0.605D-06-0.423D-05 Coeff: -0.879D-05-0.279D-04 0.169D-04-0.105D-03-0.842D-03-0.523D-04 Coeff: 0.286D-02 0.411D-02-0.718D-02-0.125D-01-0.414D-01-0.548D-02 Coeff: 0.298D+00 0.763D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=1.42D-06 DE=-7.28D-11 OVMax= 3.73D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86613824622 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613824622 IErMin=20 ErrMin= 7.90D-08 ErrMax= 7.90D-08 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-08 0.100D-06 0.467D-07 0.342D-06-0.230D-05-0.520D-05 Coeff-Com: -0.167D-05 0.219D-04 0.678D-04-0.740D-04-0.417D-03-0.180D-03 Coeff-Com: 0.169D-02 0.221D-02-0.221D-02-0.209D-01-0.288D-01 0.150D-01 Coeff-Com: 0.295D+00 0.738D+00 Coeff: -0.889D-08 0.100D-06 0.467D-07 0.342D-06-0.230D-05-0.520D-05 Coeff: -0.167D-05 0.219D-04 0.678D-04-0.740D-04-0.417D-03-0.180D-03 Coeff: 0.169D-02 0.221D-02-0.221D-02-0.209D-01-0.288D-01 0.150D-01 Coeff: 0.295D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.34D-07 DE=-4.55D-12 OVMax= 7.91D-07 Cycle 23 Pass 1 IDiag 1: E= -1268.86613824623 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86613824623 IErMin=20 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-06 0.275D-07 0.136D-06-0.236D-07-0.245D-05-0.197D-05 Coeff-Com: 0.992D-05 0.560D-04 0.505D-04-0.218D-03-0.365D-03 0.413D-03 Coeff-Com: 0.173D-02 0.228D-03-0.505D-02-0.128D-01-0.312D-01 0.594D-01 Coeff-Com: 0.353D+00 0.635D+00 Coeff: -0.122D-06 0.275D-07 0.136D-06-0.236D-07-0.245D-05-0.197D-05 Coeff: 0.992D-05 0.560D-04 0.505D-04-0.218D-03-0.365D-03 0.413D-03 Coeff: 0.173D-02 0.228D-03-0.505D-02-0.128D-01-0.312D-01 0.594D-01 Coeff: 0.353D+00 0.635D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=1.02D-07 DE=-8.19D-12 OVMax= 2.34D-07 SCF Done: E(UB+HF-LYP) = -1268.86613825 A.U. after 23 cycles Convg = 0.3482D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245695341198D+02 PE=-6.422842184871D+03 EE= 2.702802763136D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:52:42 2008, MaxMem= 1009254400 cpu: 1311.0 (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= 4347 LenP2D= 18269. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:53:04 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 14:53:15 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 14:54:27 2008, MaxMem= 1009254400 cpu: 247.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.27487575D+00-9.34854113D-04 6.93101609D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012823 -0.000102980 -0.000048334 2 47 0.000108654 0.000001058 -0.000092818 3 47 -0.000047444 0.000008531 0.000025745 4 47 -0.000022244 0.000018321 0.000074094 5 47 0.000070975 0.000022125 0.000031148 6 47 -0.000076591 -0.000020953 -0.000025867 7 47 -0.000034762 0.000024805 0.000049521 8 7 0.000019812 0.000036912 -0.000011674 9 6 -0.000068595 0.000020435 0.000024928 10 6 0.000029776 0.000000404 -0.000003531 11 6 0.000011298 0.000014993 -0.000000490 12 6 -0.000025793 0.000012648 -0.000021654 13 6 0.000039697 -0.000014165 0.000001760 14 1 0.000005322 -0.000010001 -0.000002223 15 1 0.000019616 -0.000011425 0.000014002 16 1 -0.000012024 -0.000010059 -0.000020377 17 1 -0.000000290 0.000000294 -0.000000718 18 1 -0.000004584 0.000009057 0.000006488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108654 RMS 0.000037067 Leave Link 716 at Wed Jul 16 14:54:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061332 RMS 0.000020965 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 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.63D+00 RLast= 5.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00030 0.00106 0.00132 0.00590 0.01147 Eigenvalues --- 0.01717 0.02014 0.02050 0.02100 0.02210 Eigenvalues --- 0.02234 0.02400 0.02554 0.02989 0.03371 Eigenvalues --- 0.05223 0.05812 0.06515 0.07372 0.07881 Eigenvalues --- 0.08596 0.08783 0.09379 0.09551 0.10007 Eigenvalues --- 0.11492 0.11798 0.13452 0.15995 0.16013 Eigenvalues --- 0.16059 0.16314 0.16826 0.21681 0.22076 Eigenvalues --- 0.23328 0.23835 0.31648 0.35018 0.35204 Eigenvalues --- 0.35353 0.36142 0.36513 0.42818 0.43728 Eigenvalues --- 0.47108 0.50279 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=-9.86829518D-07. Quartic linear search produced a step of -0.13166. Iteration 1 RMS(Cart)= 0.00415088 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31264 0.00002 -0.00004 -0.00028 -0.00032 5.31232 R2 5.32728 0.00004 -0.00008 0.00073 0.00065 5.32793 R3 5.33222 0.00001 0.00053 0.00021 0.00073 5.33295 R4 4.40496 0.00002 -0.00008 0.00048 0.00040 4.40536 R5 5.32563 -0.00006 -0.00022 -0.00193 -0.00214 5.32348 R6 5.39658 0.00003 0.00007 0.00081 0.00088 5.39747 R7 5.36034 0.00003 -0.00012 0.00016 0.00003 5.36038 R8 5.39313 0.00004 0.00002 -0.00007 -0.00005 5.39308 R9 5.32507 0.00000 -0.00021 0.00116 0.00095 5.32603 R10 5.53214 0.00003 0.00059 -0.00018 0.00040 5.53255 R11 5.24159 -0.00004 0.00008 0.00027 0.00034 5.24194 R12 5.23763 0.00005 0.00019 -0.00008 0.00010 5.23773 R13 5.53621 -0.00003 0.00001 -0.00082 -0.00082 5.53539 R14 2.57040 0.00001 0.00000 0.00003 0.00003 2.57042 R15 2.57042 0.00002 0.00000 -0.00004 -0.00003 2.57039 R16 2.65488 0.00003 0.00001 0.00003 0.00004 2.65492 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66014 0.00001 0.00000 0.00002 0.00002 2.66016 R19 2.05115 0.00002 0.00001 0.00005 0.00006 2.05121 R20 2.66020 -0.00001 0.00000 -0.00002 -0.00002 2.66019 R21 2.05335 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65489 0.00002 0.00000 0.00002 0.00003 2.65492 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05153 0.00001 0.00000 0.00000 0.00000 2.05153 A1 2.09611 -0.00002 -0.00012 -0.00019 -0.00032 2.09580 A2 2.09978 -0.00003 0.00104 -0.00050 0.00054 2.10032 A3 2.08721 0.00005 -0.00091 0.00071 -0.00020 2.08701 A4 2.12286 0.00002 -0.00006 0.00045 0.00039 2.12325 A5 2.12497 -0.00001 -0.00001 -0.00039 -0.00040 2.12457 A6 2.09191 -0.00001 -0.00010 0.00016 0.00006 2.09197 A7 3.01187 -0.00005 -0.00173 -0.00150 -0.00322 3.00864 A8 2.09898 0.00001 0.00016 0.00037 0.00052 2.09951 A9 2.03531 -0.00001 0.00007 -0.00005 0.00002 2.03533 A10 2.99216 0.00004 -0.00067 0.00098 0.00031 2.99247 A11 2.09220 -0.00001 -0.00005 -0.00052 -0.00057 2.09164 A12 2.07420 0.00002 -0.00021 0.00043 0.00022 2.07443 A13 2.06368 -0.00001 -0.00041 -0.00043 -0.00083 2.06285 A14 2.13538 0.00001 0.00002 0.00013 0.00015 2.13553 A15 2.06373 0.00000 -0.00021 0.00019 -0.00002 2.06371 A16 2.07230 0.00001 -0.00018 -0.00029 -0.00046 2.07184 A17 2.10426 -0.00002 0.00002 -0.00067 -0.00065 2.10361 A18 2.10398 0.00002 -0.00003 0.00065 0.00063 2.10461 A19 2.07494 0.00001 0.00001 0.00001 0.00002 2.07496 A20 2.13334 -0.00001 -0.00001 -0.00002 -0.00003 2.13330 A21 2.02953 -0.00001 -0.00002 -0.00001 -0.00003 2.02950 A22 2.12032 0.00002 0.00003 0.00004 0.00007 2.12038 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09056 0.00001 0.00000 0.00006 0.00006 2.09062 A25 2.11787 -0.00001 0.00000 -0.00006 -0.00006 2.11781 A26 2.07528 0.00000 0.00000 0.00001 0.00001 2.07529 A27 2.10400 -0.00001 0.00000 -0.00002 -0.00003 2.10397 A28 2.10391 0.00000 0.00000 0.00002 0.00002 2.10392 A29 2.07474 0.00000 0.00000 0.00000 -0.00001 2.07474 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09067 0.00000 0.00000 0.00000 0.00000 2.09067 A32 2.13332 0.00000 0.00000 0.00001 0.00001 2.13333 A33 2.02958 0.00000 0.00000 -0.00001 -0.00001 2.02958 A34 2.12028 0.00001 0.00000 0.00000 0.00000 2.12028 A35 3.14059 0.00002 0.00014 -0.00021 -0.00006 3.14052 A36 3.14157 0.00001 0.00028 -0.00105 -0.00077 3.14080 A37 3.14798 -0.00005 0.00099 -0.00091 0.00008 3.14806 A38 3.13762 0.00001 -0.00033 0.00081 0.00050 3.13812 D1 2.91858 0.00003 -0.00160 -0.00415 -0.00575 2.91283 D2 -0.22193 0.00004 -0.00183 -0.00387 -0.00570 -0.22762 D3 -0.21153 -0.00003 -0.00198 -0.00591 -0.00789 -0.21943 D4 2.93115 -0.00003 -0.00221 -0.00563 -0.00784 2.92331 D5 0.13528 0.00004 0.00234 0.00169 0.00403 0.13931 D6 -2.99196 -0.00001 0.00147 -0.00006 0.00142 -2.99054 D7 0.16402 -0.00004 0.00030 -0.00114 -0.00084 0.16318 D8 -2.99181 0.00000 0.00118 0.00058 0.00176 -2.99006 D9 3.07551 0.00002 0.00004 -0.00397 -0.00393 3.07157 D10 -0.06531 0.00002 -0.00013 -0.00355 -0.00369 -0.06900 D11 -0.05181 -0.00002 -0.00084 -0.00570 -0.00653 -0.05834 D12 3.09056 -0.00002 -0.00101 -0.00528 -0.00628 3.08428 D13 -0.30014 0.00000 -0.00337 0.00074 -0.00264 -0.30278 D14 0.15783 -0.00003 0.00174 -0.00381 -0.00207 0.15576 D15 0.14173 0.00003 0.00088 0.00432 0.00520 0.14693 D16 -0.30654 0.00001 -0.00196 -0.00178 -0.00374 -0.31029 D17 -3.14107 0.00001 -0.00017 0.00076 0.00058 -3.14049 D18 0.00122 -0.00001 -0.00019 0.00045 0.00025 0.00147 D19 -0.00025 0.00001 0.00000 0.00034 0.00034 0.00010 D20 -3.14114 -0.00001 -0.00002 0.00003 0.00001 -3.14113 D21 3.14106 0.00000 0.00017 -0.00041 -0.00023 3.14083 D22 -0.00010 -0.00001 0.00017 -0.00036 -0.00019 -0.00028 D23 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D24 -3.14092 -0.00001 0.00000 0.00006 0.00005 -3.14087 D25 0.00004 -0.00001 0.00000 -0.00037 -0.00036 -0.00033 D26 3.14155 -0.00001 -0.00002 -0.00031 -0.00033 3.14122 D27 3.14089 0.00001 0.00003 -0.00004 -0.00001 3.14088 D28 -0.00078 0.00001 0.00000 0.00002 0.00002 -0.00076 D29 0.00019 0.00000 -0.00001 0.00004 0.00003 0.00022 D30 -3.14129 0.00000 -0.00002 -0.00001 -0.00003 -3.14132 D31 -3.14133 0.00000 0.00002 -0.00002 0.00000 -3.14133 D32 0.00038 0.00000 0.00000 -0.00007 -0.00006 0.00032 D33 -0.00020 0.00001 0.00001 0.00029 0.00030 0.00010 D34 -3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14151 D35 3.14128 0.00001 0.00002 0.00033 0.00036 -3.14155 D36 -0.00008 0.00000 0.00000 0.00010 0.00011 0.00003 D37 -0.00002 -0.00001 -0.00001 -0.00032 -0.00033 -0.00035 D38 3.14112 0.00000 0.00000 -0.00037 -0.00037 3.14075 D39 3.14134 0.00000 0.00001 -0.00009 -0.00008 3.14126 D40 -0.00070 0.00001 0.00002 -0.00015 -0.00013 -0.00083 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016320 0.001800 NO RMS Displacement 0.004151 0.001200 NO Predicted change in Energy=-5.114419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 14:54:49 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 0.051767 0.021485 0.006895 2 47 0 0.016563 -0.159956 2.811971 3 47 0 1.825708 1.586002 1.541346 4 47 0 2.019590 1.089037 4.420034 5 47 0 -0.015936 -0.345279 5.642313 6 47 0 -2.009338 -1.617274 4.196410 7 47 0 -1.740796 -1.745987 1.282383 8 7 0 0.070603 0.160336 -2.320104 9 6 0 -0.725732 -0.650811 -3.067137 10 6 0 -0.741976 -0.598403 -4.470989 11 6 0 0.094014 0.325218 -5.126468 12 6 0 0.918151 1.164869 -4.353532 13 6 0 0.878506 1.052526 -2.953671 14 1 0 0.103000 0.389042 -6.211145 15 1 0 -1.353401 -1.346117 -2.518334 16 1 0 -1.393085 -1.264808 -5.027918 17 1 0 1.577848 1.891181 -4.817732 18 1 0 1.496440 1.678083 -2.316952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811158 0.000000 3 Ag 2.819418 2.817067 0.000000 4 Ag 4.948514 2.856216 2.927697 0.000000 5 Ag 5.647745 2.836588 4.892793 2.773914 0.000000 6 Ag 4.948305 2.853895 5.658438 4.858641 2.771688 7 Ag 2.822076 2.818412 4.887654 5.658862 4.893476 8 N 2.331214 5.142344 4.474786 7.077464 7.978923 9 C 3.241321 5.946079 5.722874 8.162205 8.743665 10 C 4.589742 7.335470 6.892952 9.461712 10.142488 11 C 5.142515 7.953628 7.003433 9.768672 10.790194 12 C 4.590346 7.342511 5.979180 8.842759 10.152339 13 C 3.242144 5.954468 4.624604 7.461564 8.754703 14 H 6.229105 9.040215 8.031285 10.825214 11.876777 15 H 3.197126 5.629914 5.931698 8.089993 8.329864 16 H 5.393653 8.041870 7.851304 10.317497 10.797958 17 H 5.394601 8.053393 6.371219 9.283043 10.814547 18 H 3.198697 5.645731 3.873417 6.782893 8.350519 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.929204 0.000000 8 N 7.067603 4.460174 0.000000 9 C 7.439140 4.598706 1.360209 0.000000 10 C 8.818623 5.951124 2.421214 1.404924 0.000000 11 C 9.752611 6.980673 2.811301 2.421871 1.407696 12 C 9.455793 6.877981 2.421209 2.766561 2.424654 13 C 8.160339 5.712843 1.360190 2.342607 2.766547 14 H 10.807612 8.006928 3.897891 3.413631 2.171906 15 H 6.752152 3.841278 2.082423 1.085635 2.178481 16 H 9.251607 6.338165 3.392002 2.160328 1.085454 17 H 10.316585 7.839247 3.392014 3.851336 3.420504 18 H 8.097762 5.929517 2.082444 3.305234 3.851333 11 12 13 14 15 11 C 0.000000 12 C 1.407710 0.000000 13 C 2.421869 1.404921 0.000000 14 H 1.086590 2.171889 3.413613 0.000000 15 H 3.419171 3.851357 3.305210 4.332290 0.000000 16 H 2.179302 3.420518 3.851320 2.524583 2.511215 17 H 2.179295 1.085454 2.160358 2.524519 4.935540 18 H 3.419126 2.178408 1.085622 4.332209 4.160280 16 17 18 16 H 0.000000 17 H 4.339458 0.000000 18 H 4.935514 2.511162 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 2.096157 0.010367 -0.006710 2 47 0 -0.714981 -0.000169 -0.007233 3 47 0 0.679128 2.442208 -0.171908 4 47 0 -2.222972 2.415452 0.213466 5 47 0 -3.551551 -0.009858 -0.004117 6 47 0 -2.206741 -2.424864 -0.207799 7 47 0 0.696012 -2.432376 0.184889 8 7 0 4.427360 0.003730 -0.003732 9 6 0 5.114782 -1.158875 0.157414 10 6 0 6.518953 -1.204009 0.166211 11 6 0 7.238640 -0.005348 0.002293 12 6 0 6.527407 1.197954 -0.164615 13 6 0 5.122953 1.161863 -0.161826 14 1 0 8.325222 -0.008844 0.004508 15 1 0 4.517769 -2.057359 0.279506 16 1 0 7.027052 -2.154082 0.298151 17 1 0 7.042222 2.144724 -0.294251 18 1 0 4.532362 2.064242 -0.286291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925110 0.0872366 0.0602893 Leave Link 202 at Wed Jul 16 14:55:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.5701990237 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 14:55:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18268. 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 14:55:28 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 14:55:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 14:55:50 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= -1268.86607860753 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86607860753 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-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=5.25D-05 MaxDP=1.82D-03 OVMax= 2.81D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86613811963 Delta-E= -0.000059512098 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86613811963 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.100D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=2.30D-04 DE=-5.95D-05 OVMax= 3.99D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613903149 Delta-E= -0.000000911867 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613903149 IErMin= 3 ErrMin= 8.12D-06 ErrMax= 8.12D-06 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.230D+00 0.793D+00 Coeff: -0.238D-01 0.230D+00 0.793D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.31D-04 DE=-9.12D-07 OVMax= 2.95D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613903683 Delta-E= -0.000000005336 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613903683 IErMin= 3 ErrMin= 8.12D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-02 0.540D-01 0.509D+00 0.443D+00 Coeff: -0.671D-02 0.540D-01 0.509D+00 0.443D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=7.39D-05 DE=-5.34D-09 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613906681 Delta-E= -0.000000029982 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613906681 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 7.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03-0.546D-03 0.160D+00 0.202D+00 0.639D+00 Coeff: -0.635D-03-0.546D-03 0.160D+00 0.202D+00 0.639D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=1.48D-05 DE=-3.00D-08 OVMax= 3.85D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613906776 Delta-E= -0.000000000953 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613906776 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-03-0.109D-01 0.702D-02 0.487D-01 0.422D+00 0.532D+00 Coeff: 0.849D-03-0.109D-01 0.702D-02 0.487D-01 0.422D+00 0.532D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=1.24D-05 DE=-9.53D-10 OVMax= 3.37D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613906837 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613906837 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 9.31D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.601D-02-0.647D-02 0.138D-01 0.188D+00 0.303D+00 Coeff-Com: 0.507D+00 Coeff: 0.511D-03-0.601D-02-0.647D-02 0.138D-01 0.188D+00 0.303D+00 Coeff: 0.507D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=2.42D-06 DE=-6.09D-10 OVMax= 1.29D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613906843 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613906843 IErMin= 8 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 9.31D-12 BMatP= 9.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.409D-03-0.271D-02-0.759D-02-0.299D-01-0.795D-02 Coeff-Com: 0.129D+00 0.919D+00 Coeff: -0.164D-04 0.409D-03-0.271D-02-0.759D-02-0.299D-01-0.795D-02 Coeff: 0.129D+00 0.919D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=2.82D-06 DE=-5.14D-11 OVMax= 1.98D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613906846 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613906846 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 9.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.245D-02 0.489D-03-0.117D-01-0.893D-01-0.110D+00 Coeff-Com: -0.102D+00 0.717D+00 0.594D+00 Coeff: -0.193D-03 0.245D-02 0.489D-03-0.117D-01-0.893D-01-0.110D+00 Coeff: -0.102D+00 0.717D+00 0.594D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=1.92D-06 DE=-3.14D-11 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613906849 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613906849 IErMin=10 ErrMin= 7.64D-08 ErrMax= 7.64D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 9.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.134D-02 0.128D-02-0.507D-02-0.438D-01-0.611D-01 Coeff-Com: -0.123D+00 0.134D+00 0.352D+00 0.744D+00 Coeff: -0.111D-03 0.134D-02 0.128D-02-0.507D-02-0.438D-01-0.611D-01 Coeff: -0.123D+00 0.134D+00 0.352D+00 0.744D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=1.14D-06 DE=-3.73D-11 OVMax= 9.50D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86613906850 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613906850 IErMin=11 ErrMin= 4.00D-08 ErrMax= 4.00D-08 EMaxC= 1.00D-01 BMatC= 5.56D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-05 0.641D-04 0.654D-03 0.497D-03 0.749D-03-0.170D-02 Coeff-Com: -0.505D-01-0.134D+00 0.461D-01 0.450D+00 0.689D+00 Coeff: -0.917D-05 0.641D-04 0.654D-03 0.497D-03 0.749D-03-0.170D-02 Coeff: -0.505D-01-0.134D+00 0.461D-01 0.450D+00 0.689D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=7.95D-07 DE=-2.27D-12 OVMax= 5.22D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86613906848 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86613906850 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 5.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.450D-03-0.569D-04 0.216D-02 0.165D-01 0.223D-01 Coeff-Com: 0.979D-02-0.131D+00-0.922D-01 0.137D-01 0.426D+00 0.733D+00 Coeff: 0.349D-04-0.450D-03-0.569D-04 0.216D-02 0.165D-01 0.223D-01 Coeff: 0.979D-02-0.131D+00-0.922D-01 0.137D-01 0.426D+00 0.733D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.61D-07 DE= 1.14D-11 OVMax= 2.90D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613906847 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 6.87D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1268.86613906850 IErMin=13 ErrMin= 6.87D-09 ErrMax= 6.87D-09 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.155D-03-0.139D-03 0.557D-03 0.527D-02 0.753D-02 Coeff-Com: 0.935D-02-0.187D-01-0.328D-01-0.767D-01 0.222D-02 0.225D+00 Coeff-Com: 0.878D+00 Coeff: 0.128D-04-0.155D-03-0.139D-03 0.557D-03 0.527D-02 0.753D-02 Coeff: 0.935D-02-0.187D-01-0.328D-01-0.767D-01 0.222D-02 0.225D+00 Coeff: 0.878D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=1.62D-07 DE= 1.96D-11 OVMax= 1.15D-06 SCF Done: E(UB+HF-LYP) = -1268.86613907 A.U. after 13 cycles Convg = 0.4127D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693780807D+02 PE=-6.422775320872D+03 EE= 2.702769604699D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 14:59:24 2008, MaxMem= 1009254400 cpu: 806.7 (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= 18268. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 14:59:45 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 14:59:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:01:10 2008, MaxMem= 1009254400 cpu: 248.6 (Enter /share/apps//g03/l716.exe) Dipole = 3.27520036D+00 1.57920026D-04 9.96674079D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000016794 -0.000077159 -0.000049749 2 47 0.000067654 -0.000024413 -0.000065901 3 47 -0.000026341 0.000020410 -0.000001916 4 47 -0.000034255 -0.000000085 0.000068735 5 47 0.000070233 0.000033943 0.000024671 6 47 -0.000064732 -0.000023270 -0.000018027 7 47 -0.000005499 0.000039251 0.000041633 8 7 -0.000001827 0.000015927 -0.000003432 9 6 -0.000031429 0.000006480 -0.000000252 10 6 0.000011445 -0.000003188 -0.000002618 11 6 0.000001286 0.000008492 -0.000000598 12 6 -0.000010013 0.000004255 -0.000011327 13 6 0.000035305 -0.000001950 0.000006947 14 1 0.000002725 -0.000004873 -0.000000660 15 1 0.000010458 -0.000005659 0.000009884 16 1 -0.000002714 0.000003041 -0.000003021 17 1 0.000000389 0.000000130 -0.000000168 18 1 -0.000005889 0.000008669 0.000005798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077159 RMS 0.000028480 Leave Link 716 at Wed Jul 16 15:01:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052912 RMS 0.000016686 Search for a local minimum. Step number 37 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 Trust test= 1.61D+00 RLast= 2.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00103 0.00150 0.00431 0.00984 Eigenvalues --- 0.01551 0.01883 0.02031 0.02077 0.02191 Eigenvalues --- 0.02217 0.02390 0.02524 0.02972 0.03370 Eigenvalues --- 0.05108 0.05889 0.06100 0.06926 0.07782 Eigenvalues --- 0.08429 0.08610 0.09377 0.09553 0.10014 Eigenvalues --- 0.11287 0.11744 0.13083 0.15995 0.16013 Eigenvalues --- 0.16053 0.16295 0.16813 0.21675 0.22080 Eigenvalues --- 0.23440 0.24045 0.31729 0.35019 0.35203 Eigenvalues --- 0.35353 0.36157 0.36528 0.42816 0.43720 Eigenvalues --- 0.47119 0.50306 0.525531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.41388659D-06. Quartic linear search produced a step of 0.54569. Iteration 1 RMS(Cart)= 0.00796875 RMS(Int)= 0.00003166 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31232 0.00002 -0.00018 0.00034 0.00016 5.31248 R2 5.32793 0.00002 0.00035 0.00021 0.00058 5.32850 R3 5.33295 0.00000 0.00040 -0.00126 -0.00086 5.33209 R4 4.40536 0.00000 0.00022 0.00063 0.00085 4.40620 R5 5.32348 -0.00003 -0.00117 -0.00014 -0.00132 5.32216 R6 5.39747 0.00001 0.00048 -0.00002 0.00045 5.39791 R7 5.36038 0.00003 0.00002 0.00050 0.00052 5.36089 R8 5.39308 0.00003 -0.00003 0.00080 0.00076 5.39385 R9 5.32603 -0.00002 0.00052 0.00051 0.00102 5.32705 R10 5.53255 0.00003 0.00022 -0.00074 -0.00051 5.53204 R11 5.24194 -0.00005 0.00019 -0.00094 -0.00074 5.24120 R12 5.23773 0.00004 0.00006 0.00035 0.00041 5.23814 R13 5.53539 -0.00002 -0.00045 -0.00096 -0.00140 5.53399 R14 2.57042 0.00000 0.00001 0.00001 0.00002 2.57044 R15 2.57039 0.00002 -0.00002 -0.00001 -0.00002 2.57036 R16 2.65492 0.00001 0.00002 -0.00002 0.00000 2.65492 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66016 0.00001 0.00001 0.00002 0.00003 2.66019 R19 2.05121 0.00000 0.00003 -0.00004 0.00000 2.05121 R20 2.66019 0.00000 -0.00001 -0.00001 -0.00002 2.66016 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00001 0.00001 0.00002 0.00003 2.65495 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A1 2.09580 -0.00002 -0.00017 0.00013 -0.00005 2.09575 A2 2.10032 -0.00003 0.00030 -0.00265 -0.00236 2.09797 A3 2.08701 0.00005 -0.00011 0.00254 0.00243 2.08944 A4 2.12325 0.00002 0.00021 0.00026 0.00048 2.12373 A5 2.12457 -0.00001 -0.00022 0.00003 -0.00019 2.12438 A6 2.09197 -0.00001 0.00003 0.00041 0.00044 2.09241 A7 3.00864 -0.00004 -0.00176 0.00379 0.00202 3.01067 A8 2.09951 0.00001 0.00029 -0.00033 -0.00004 2.09946 A9 2.03533 -0.00001 0.00001 -0.00030 -0.00029 2.03504 A10 2.99247 0.00004 0.00017 0.00329 0.00345 2.99592 A11 2.09164 0.00000 -0.00031 -0.00010 -0.00040 2.09123 A12 2.07443 0.00001 0.00012 0.00051 0.00063 2.07505 A13 2.06285 0.00000 -0.00045 0.00103 0.00056 2.06340 A14 2.13553 0.00000 0.00008 0.00013 0.00020 2.13573 A15 2.06371 -0.00001 -0.00001 0.00042 0.00040 2.06412 A16 2.07184 0.00002 -0.00025 0.00108 0.00081 2.07265 A17 2.10361 0.00001 -0.00035 -0.00023 -0.00058 2.10303 A18 2.10461 -0.00002 0.00034 0.00024 0.00058 2.10519 A19 2.07496 0.00001 0.00001 -0.00001 0.00000 2.07496 A20 2.13330 -0.00001 -0.00002 0.00002 0.00000 2.13330 A21 2.02950 -0.00001 -0.00002 0.00003 0.00001 2.02951 A22 2.12038 0.00002 0.00004 -0.00004 -0.00001 2.12037 A23 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A24 2.09062 0.00000 0.00003 0.00003 0.00006 2.09068 A25 2.11781 0.00000 -0.00003 -0.00002 -0.00005 2.11776 A26 2.07529 0.00000 0.00001 0.00000 0.00001 2.07530 A27 2.10397 0.00000 -0.00001 -0.00001 -0.00003 2.10395 A28 2.10392 0.00000 0.00001 0.00001 0.00002 2.10394 A29 2.07474 0.00000 0.00000 0.00000 -0.00001 2.07473 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09067 0.00000 0.00000 0.00001 0.00001 2.09068 A32 2.13333 -0.00001 0.00000 0.00000 0.00001 2.13333 A33 2.02958 0.00000 0.00000 0.00002 0.00002 2.02959 A34 2.12028 0.00001 0.00000 -0.00002 -0.00002 2.12026 A35 3.14052 0.00001 -0.00004 -0.00150 -0.00155 3.13897 A36 3.14080 0.00001 -0.00042 -0.00225 -0.00266 3.13814 A37 3.14806 -0.00005 0.00004 -0.00267 -0.00262 3.14543 A38 3.13812 0.00001 0.00027 0.00146 0.00172 3.13984 D1 2.91283 0.00003 -0.00314 0.01611 0.01298 2.92581 D2 -0.22762 0.00003 -0.00311 0.01658 0.01346 -0.21416 D3 -0.21943 -0.00003 -0.00431 0.01744 0.01314 -0.20628 D4 2.92331 -0.00002 -0.00428 0.01791 0.01362 2.93693 D5 0.13931 0.00003 0.00220 -0.00164 0.00056 0.13987 D6 -2.99054 0.00000 0.00077 -0.00295 -0.00218 -2.99272 D7 0.16318 -0.00003 -0.00046 -0.00614 -0.00660 0.15658 D8 -2.99006 0.00000 0.00096 -0.00488 -0.00392 -2.99397 D9 3.07157 0.00002 -0.00215 0.01323 0.01108 3.08265 D10 -0.06900 0.00002 -0.00201 0.01367 0.01167 -0.05733 D11 -0.05834 -0.00001 -0.00356 0.01194 0.00837 -0.04997 D12 3.08428 -0.00002 -0.00343 0.01239 0.00896 3.09323 D13 -0.30278 0.00000 -0.00144 0.00844 0.00701 -0.29577 D14 0.15576 -0.00002 -0.00113 -0.00735 -0.00848 0.14728 D15 0.14693 0.00001 0.00284 -0.00047 0.00237 0.14930 D16 -0.31029 0.00001 -0.00204 0.00737 0.00534 -0.30495 D17 -3.14049 0.00000 0.00032 0.00039 0.00071 -3.13978 D18 0.00147 -0.00001 0.00014 0.00024 0.00038 0.00185 D19 0.00010 0.00000 0.00019 -0.00005 0.00013 0.00023 D20 -3.14113 0.00000 0.00001 -0.00020 -0.00020 -3.14133 D21 3.14083 0.00000 -0.00013 -0.00044 -0.00057 3.14027 D22 -0.00028 0.00000 -0.00010 -0.00072 -0.00083 -0.00111 D23 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D24 -3.14087 -0.00001 0.00003 -0.00028 -0.00025 -3.14112 D25 -0.00033 0.00000 -0.00020 0.00004 -0.00016 -0.00048 D26 3.14122 0.00000 -0.00018 0.00013 -0.00005 3.14117 D27 3.14088 0.00000 -0.00001 0.00020 0.00020 3.14107 D28 -0.00076 0.00001 0.00001 0.00029 0.00030 -0.00045 D29 0.00022 0.00000 0.00002 0.00001 0.00003 0.00025 D30 -3.14132 0.00000 -0.00002 0.00002 0.00001 -3.14131 D31 -3.14133 0.00000 0.00000 -0.00008 -0.00008 -3.14141 D32 0.00032 0.00000 -0.00004 -0.00007 -0.00010 0.00022 D33 0.00010 0.00000 0.00016 -0.00006 0.00011 0.00021 D34 -3.14151 0.00000 0.00002 0.00009 0.00012 -3.14139 D35 -3.14155 0.00000 0.00020 -0.00007 0.00013 -3.14142 D36 0.00003 0.00000 0.00006 0.00008 0.00014 0.00017 D37 -0.00035 0.00000 -0.00018 0.00005 -0.00013 -0.00048 D38 3.14075 0.00000 -0.00020 0.00035 0.00014 3.14089 D39 3.14126 0.00000 -0.00004 -0.00010 -0.00014 3.14112 D40 -0.00083 0.00001 -0.00007 0.00020 0.00013 -0.00070 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.031504 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-4.218275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:01:31 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.048672 0.018951 0.006893 2 47 0 0.015852 -0.159218 2.812294 3 47 0 1.814866 1.594511 1.539539 4 47 0 2.010080 1.105708 4.419260 5 47 0 -0.009841 -0.348783 5.642698 6 47 0 -1.998700 -1.630828 4.199006 7 47 0 -1.737681 -1.752382 1.284733 8 7 0 0.069597 0.160064 -2.320401 9 6 0 -0.731143 -0.646193 -3.068041 10 6 0 -0.746254 -0.593457 -4.471893 11 6 0 0.095496 0.325407 -5.126719 12 6 0 0.924071 1.160085 -4.353164 13 6 0 0.883062 1.047617 -2.953335 14 1 0 0.105474 0.389352 -6.211381 15 1 0 -1.363041 -1.338053 -2.519739 16 1 0 -1.400953 -1.255870 -5.029374 17 1 0 1.588180 1.882697 -4.816849 18 1 0 1.504187 1.669536 -2.316156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811245 0.000000 3 Ag 2.819723 2.816367 0.000000 4 Ag 4.949459 2.856453 2.927428 0.000000 5 Ag 5.648092 2.836861 4.893043 2.773523 0.000000 6 Ag 4.948466 2.854300 5.658522 4.858752 2.771903 7 Ag 2.821622 2.818953 4.887455 5.660359 4.893607 8 N 2.331663 5.142897 4.472442 7.076917 7.979736 9 C 3.241257 5.947562 5.721250 8.163525 8.745611 10 C 4.589823 7.336808 6.890853 9.462407 10.144315 11 C 5.142964 7.954190 7.000418 9.767304 10.791014 12 C 4.591145 7.342290 5.975466 8.839559 10.152150 13 C 3.243041 5.954073 4.620960 7.458466 8.754370 14 H 6.229555 9.040779 8.028150 10.823642 11.877598 15 H 3.196602 5.632192 5.931000 8.093184 8.332778 16 H 5.393568 8.043740 7.849636 10.319346 10.800515 17 H 5.395566 8.052668 6.366954 9.278331 10.813663 18 H 3.199924 5.644509 3.868919 6.777881 8.349207 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928463 0.000000 8 N 7.070207 4.463260 0.000000 9 C 7.442190 4.602544 1.360220 0.000000 10 C 8.822089 5.955231 2.421224 1.404924 0.000000 11 C 9.756109 6.984587 2.811304 2.421878 1.407711 12 C 9.458933 6.881371 2.421217 2.766571 2.424663 13 C 8.163003 5.715724 1.360177 2.342606 2.766552 14 H 10.811330 8.010990 3.897895 3.413630 2.171905 15 H 6.755096 3.845261 2.082436 1.085633 2.178475 16 H 9.255318 6.342543 3.392038 2.160366 1.085453 17 H 10.319701 7.842478 3.392022 3.851347 3.420514 18 H 8.099998 5.931747 2.082444 3.305242 3.851340 11 12 13 14 15 11 C 0.000000 12 C 1.407697 0.000000 13 C 2.421868 1.404938 0.000000 14 H 1.086591 2.171889 3.413622 0.000000 15 H 3.419177 3.851366 3.305208 4.332284 0.000000 16 H 2.179283 3.420503 3.851326 2.524524 2.511266 17 H 2.179284 1.085455 2.160379 2.524523 4.935550 18 H 3.419116 2.178411 1.085623 4.332210 4.160292 16 17 18 16 H 0.000000 17 H 4.339435 0.000000 18 H 4.935523 2.511167 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 2.096336 0.006912 -0.005584 2 47 0 -0.714899 0.000155 -0.008184 3 47 0 0.681651 2.440399 -0.171832 4 47 0 -2.221090 2.417688 0.206867 5 47 0 -3.551734 -0.007106 0.001471 6 47 0 -2.209512 -2.423655 -0.203907 7 47 0 0.693729 -2.434398 0.179470 8 7 0 4.427994 0.003415 -0.002239 9 6 0 5.116295 -1.160339 0.146480 10 6 0 6.520497 -1.204359 0.155993 11 6 0 7.239278 -0.003323 0.005939 12 6 0 6.527149 1.201131 -0.148251 13 6 0 5.122707 1.163814 -0.146910 14 1 0 8.325861 -0.005928 0.009050 15 1 0 4.519966 -2.060609 0.258310 16 1 0 7.029369 -2.155373 0.277772 17 1 0 7.041252 2.149703 -0.267089 18 1 0 4.531453 2.067000 -0.262015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925152 0.0872320 0.0602741 Leave Link 202 at Wed Jul 16 15:01:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.5117531263 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 15:01:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4347 LenP2D= 18269. 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 15:02:10 2008, MaxMem= 1009254400 cpu: 24.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:02:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 10068.7958992977 Leave Link 401 at Wed Jul 16 15:02:41 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= -1268.86591596622 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86591596622 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=9.78D-05 MaxDP=3.62D-03 OVMax= 5.37D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86596714230 Delta-E= -0.000051176083 Rises=F Damp=T DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86596714230 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-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= 0.095 Goal= None Shift= 0.000 RMSDP=8.32D-05 MaxDP=3.12D-03 DE=-5.12D-05 OVMax= 7.57D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86613964146 Delta-E= -0.000172499154 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86613964146 IErMin= 3 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D+00 0.870D+00 0.806D+00 Coeff: -0.676D+00 0.870D+00 0.806D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=1.21D-04 DE=-1.72D-04 OVMax= 2.79D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86613965577 Delta-E= -0.000000014312 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86613965577 IErMin= 3 ErrMin= 2.34D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D+00 0.193D+00 0.522D+00 0.436D+00 Coeff: -0.152D+00 0.193D+00 0.522D+00 0.436D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=7.29D-05 DE=-1.43D-08 OVMax= 1.20D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86613974321 Delta-E= -0.000000087444 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86613974321 IErMin= 5 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.189D-01 0.135D+00 0.186D+00 0.685D+00 Coeff: 0.139D-01-0.189D-01 0.135D+00 0.186D+00 0.685D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=1.95D-05 DE=-8.74D-08 OVMax= 6.80D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86613974523 Delta-E= -0.000000002021 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86613974523 IErMin= 6 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-01-0.450D-01 0.692D-02 0.557D-01 0.469D+00 0.479D+00 Coeff: 0.346D-01-0.450D-01 0.692D-02 0.557D-01 0.469D+00 0.479D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=8.80D-06 DE=-2.02D-09 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86613974701 Delta-E= -0.000000001776 Rises=F Damp=F DIIS: error= 9.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86613974701 IErMin= 7 ErrMin= 9.25D-07 ErrMax= 9.25D-07 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.249D-01-0.550D-02 0.204D-01 0.221D+00 0.280D+00 Coeff-Com: 0.489D+00 Coeff: 0.192D-01-0.249D-01-0.550D-02 0.204D-01 0.221D+00 0.280D+00 Coeff: 0.489D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.04D-06 DE=-1.78D-09 OVMax= 2.63D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86613974722 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86613974722 IErMin= 8 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.836D-04-0.324D-02-0.414D-02-0.206D-01 0.648D-02 Coeff-Com: 0.252D+00 0.769D+00 Coeff: -0.449D-04 0.836D-04-0.324D-02-0.414D-02-0.206D-01 0.648D-02 Coeff: 0.252D+00 0.769D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=4.41D-06 DE=-2.15D-10 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86613974736 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86613974736 IErMin= 9 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-02 0.995D-02 0.864D-03-0.106D-01-0.100D+00-0.108D+00 Coeff-Com: -0.543D-01 0.374D+00 0.897D+00 Coeff: -0.766D-02 0.995D-02 0.864D-03-0.106D-01-0.100D+00-0.108D+00 Coeff: -0.543D-01 0.374D+00 0.897D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=4.35D-06 DE=-1.37D-10 OVMax= 3.44D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86613974742 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613974742 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.520D-02 0.123D-02-0.451D-02-0.485D-01-0.586D-01 Coeff-Com: -0.764D-01 0.244D-01 0.454D+00 0.707D+00 Coeff: -0.401D-02 0.520D-02 0.123D-02-0.451D-02-0.485D-01-0.586D-01 Coeff: -0.764D-01 0.244D-01 0.454D+00 0.707D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=2.66D-06 DE=-6.05D-11 OVMax= 1.63D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86613974745 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613974745 IErMin=11 ErrMin= 7.39D-08 ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 4.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-03-0.112D-02 0.395D-03 0.203D-02 0.136D-01 0.111D-01 Coeff-Com: -0.182D-01-0.160D+00-0.139D+00 0.513D+00 0.777D+00 Coeff: 0.862D-03-0.112D-02 0.395D-03 0.203D-02 0.136D-01 0.111D-01 Coeff: -0.182D-01-0.160D+00-0.139D+00 0.513D+00 0.777D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=1.39D-06 DE=-2.50D-11 OVMax= 1.21D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86613974746 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613974746 IErMin=12 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.167D-02-0.289D-04 0.207D-02 0.175D-01 0.181D-01 Coeff-Com: 0.457D-02-0.965D-01-0.167D+00 0.159D+00 0.440D+00 0.623D+00 Coeff: 0.129D-02-0.167D-02-0.289D-04 0.207D-02 0.175D-01 0.181D-01 Coeff: 0.457D-02-0.965D-01-0.167D+00 0.159D+00 0.440D+00 0.623D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=5.81D-07 DE=-8.64D-12 OVMax= 3.63D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86613974745 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 8.71D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.86613974746 IErMin=13 ErrMin= 8.71D-09 ErrMax= 8.71D-09 EMaxC= 1.00D-01 BMatC= 7.55D-14 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.457D-03-0.133D-03 0.382D-03 0.426D-02 0.513D-02 Coeff-Com: 0.656D-02 0.514D-03-0.339D-01-0.753D-01-0.336D-01 0.298D+00 Coeff-Com: 0.828D+00 Coeff: 0.352D-03-0.457D-03-0.133D-03 0.382D-03 0.426D-02 0.513D-02 Coeff: 0.656D-02 0.514D-03-0.339D-01-0.753D-01-0.336D-01 0.298D+00 Coeff: 0.828D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=2.50D-07 DE= 5.91D-12 OVMax= 1.89D-06 SCF Done: E(UB+HF-LYP) = -1268.86613975 A.U. after 13 cycles Convg = 0.6854D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693257110D+02 PE=-6.422657785991D+03 EE= 2.702710567406D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:06:14 2008, MaxMem= 1009254400 cpu: 804.9 (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= 18269. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:06:36 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 15:06:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:08:00 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole = 3.27487330D+00 8.01445933D-04 3.28653001D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012302 -0.000033188 -0.000082508 2 47 0.000027104 -0.000071348 -0.000045091 3 47 0.000007234 0.000043653 -0.000020352 4 47 -0.000026079 -0.000007639 0.000064020 5 47 0.000046690 0.000039173 0.000015607 6 47 -0.000050493 -0.000022298 0.000001359 7 47 0.000013861 0.000050686 0.000030400 8 7 -0.000016779 -0.000021380 0.000036838 9 6 -0.000011644 -0.000007384 -0.000015375 10 6 0.000004324 0.000020219 -0.000007646 11 6 -0.000006600 -0.000002894 0.000000126 12 6 -0.000003909 -0.000002783 -0.000001794 13 6 0.000026038 0.000019546 0.000007120 14 1 0.000001682 -0.000001754 -0.000000103 15 1 0.000004935 -0.000005422 0.000006654 16 1 -0.000001923 -0.000002384 0.000001530 17 1 0.000002625 -0.000002262 0.000001190 18 1 -0.000004763 0.000007459 0.000008026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082508 RMS 0.000026628 Leave Link 716 at Wed Jul 16 15:08:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044974 RMS 0.000015366 Search for a local minimum. Step number 38 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 Trust test= 1.61D+00 RLast= 3.74D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00100 0.00141 0.00415 0.00928 Eigenvalues --- 0.01437 0.01834 0.02028 0.02081 0.02193 Eigenvalues --- 0.02218 0.02387 0.02515 0.03007 0.03400 Eigenvalues --- 0.04849 0.05718 0.05908 0.06929 0.07787 Eigenvalues --- 0.08374 0.08764 0.09366 0.09676 0.10053 Eigenvalues --- 0.11195 0.11740 0.12971 0.15995 0.16013 Eigenvalues --- 0.16056 0.16301 0.16821 0.21674 0.22083 Eigenvalues --- 0.23498 0.24004 0.31768 0.35019 0.35203 Eigenvalues --- 0.35353 0.36169 0.36540 0.42816 0.43721 Eigenvalues --- 0.47153 0.50305 0.525431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.01609867D-07. Quartic linear search produced a step of 0.60008. Iteration 1 RMS(Cart)= 0.00473258 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31248 0.00002 0.00010 0.00040 0.00049 5.31298 R2 5.32850 0.00003 0.00035 0.00001 0.00037 5.32887 R3 5.33209 0.00000 -0.00051 -0.00036 -0.00087 5.33122 R4 4.40620 -0.00004 0.00051 -0.00020 0.00031 4.40651 R5 5.32216 0.00001 -0.00079 0.00091 0.00011 5.32228 R6 5.39791 0.00001 0.00027 -0.00009 0.00017 5.39808 R7 5.36089 0.00002 0.00031 -0.00032 -0.00002 5.36087 R8 5.39385 0.00003 0.00046 0.00104 0.00150 5.39534 R9 5.32705 -0.00004 0.00061 -0.00042 0.00019 5.32723 R10 5.53204 0.00004 -0.00031 0.00080 0.00050 5.53254 R11 5.24120 -0.00004 -0.00044 -0.00041 -0.00085 5.24035 R12 5.23814 0.00003 0.00024 0.00089 0.00114 5.23927 R13 5.53399 0.00000 -0.00084 -0.00047 -0.00130 5.53270 R14 2.57044 0.00001 0.00001 0.00002 0.00003 2.57048 R15 2.57036 0.00002 -0.00001 0.00002 0.00001 2.57037 R16 2.65492 0.00000 0.00000 0.00001 0.00001 2.65493 R17 2.05155 0.00000 0.00000 0.00001 0.00001 2.05156 R18 2.66019 0.00000 0.00002 0.00001 0.00003 2.66022 R19 2.05121 0.00000 0.00000 0.00002 0.00002 2.05123 R20 2.66016 0.00000 -0.00001 -0.00001 -0.00002 2.66014 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65495 0.00000 0.00002 0.00001 0.00003 2.65498 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05153 0.00001 0.00000 0.00001 0.00002 2.05155 A1 2.09575 -0.00001 -0.00003 0.00008 0.00004 2.09579 A2 2.09797 -0.00002 -0.00141 -0.00095 -0.00237 2.09560 A3 2.08944 0.00003 0.00146 0.00090 0.00236 2.09179 A4 2.12373 0.00001 0.00029 -0.00020 0.00009 2.12383 A5 2.12438 0.00000 -0.00012 0.00013 0.00000 2.12438 A6 2.09241 -0.00001 0.00026 -0.00013 0.00013 2.09254 A7 3.01067 -0.00004 0.00122 -0.00021 0.00101 3.01168 A8 2.09946 0.00000 -0.00003 -0.00019 -0.00022 2.09924 A9 2.03504 -0.00001 -0.00017 0.00006 -0.00011 2.03493 A10 2.99592 0.00004 0.00207 0.00181 0.00387 2.99979 A11 2.09123 0.00000 -0.00024 0.00036 0.00012 2.09135 A12 2.07505 0.00000 0.00038 -0.00035 0.00002 2.07508 A13 2.06340 0.00000 0.00033 -0.00006 0.00026 2.06366 A14 2.13573 0.00001 0.00012 0.00023 0.00034 2.13607 A15 2.06412 -0.00001 0.00024 -0.00001 0.00022 2.06434 A16 2.07265 0.00002 0.00049 0.00084 0.00131 2.07396 A17 2.10303 0.00004 -0.00035 0.00033 -0.00002 2.10302 A18 2.10519 -0.00004 0.00035 -0.00036 -0.00001 2.10518 A19 2.07496 0.00001 0.00000 0.00002 0.00002 2.07499 A20 2.13330 -0.00001 0.00000 -0.00002 -0.00002 2.13328 A21 2.02951 0.00000 0.00000 -0.00001 0.00000 2.02950 A22 2.12037 0.00001 0.00000 0.00003 0.00003 2.12040 A23 2.07474 0.00000 -0.00001 0.00001 0.00000 2.07475 A24 2.09068 -0.00001 0.00004 0.00002 0.00006 2.09074 A25 2.11776 0.00000 -0.00003 -0.00003 -0.00006 2.11770 A26 2.07530 0.00000 0.00001 0.00000 0.00001 2.07531 A27 2.10395 0.00000 -0.00002 -0.00002 -0.00004 2.10391 A28 2.10394 0.00000 0.00001 0.00002 0.00003 2.10397 A29 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A30 2.11778 0.00000 0.00000 0.00001 0.00001 2.11779 A31 2.09068 0.00000 0.00000 -0.00002 -0.00001 2.09066 A32 2.13333 -0.00001 0.00000 -0.00002 -0.00002 2.13331 A33 2.02959 0.00000 0.00001 -0.00002 -0.00001 2.02958 A34 2.12026 0.00001 -0.00001 0.00005 0.00003 2.12030 A35 3.13897 0.00002 -0.00093 -0.00010 -0.00104 3.13793 A36 3.13814 0.00002 -0.00160 0.00029 -0.00130 3.13685 A37 3.14543 -0.00002 -0.00157 -0.00075 -0.00233 3.14310 A38 3.13984 -0.00001 0.00103 0.00072 0.00173 3.14157 D1 2.92581 0.00003 0.00779 -0.00085 0.00695 2.93276 D2 -0.21416 0.00003 0.00808 -0.00129 0.00678 -0.20738 D3 -0.20628 -0.00003 0.00789 -0.00020 0.00769 -0.19859 D4 2.93693 -0.00003 0.00818 -0.00064 0.00753 2.94446 D5 0.13987 0.00002 0.00033 0.00422 0.00455 0.14442 D6 -2.99272 -0.00001 -0.00131 0.00075 -0.00056 -2.99328 D7 0.15658 -0.00002 -0.00396 -0.00588 -0.00984 0.14673 D8 -2.99397 0.00000 -0.00235 -0.00243 -0.00477 -2.99874 D9 3.08265 0.00001 0.00665 0.00023 0.00688 3.08953 D10 -0.05733 0.00001 0.00700 -0.00008 0.00692 -0.05041 D11 -0.04997 -0.00001 0.00502 -0.00322 0.00179 -0.04818 D12 3.09323 -0.00002 0.00538 -0.00354 0.00183 3.09507 D13 -0.29577 0.00000 0.00421 -0.00230 0.00191 -0.29386 D14 0.14728 0.00000 -0.00509 0.00236 -0.00273 0.14455 D15 0.14930 0.00000 0.00142 -0.00411 -0.00269 0.14661 D16 -0.30495 0.00001 0.00320 0.00577 0.00898 -0.29597 D17 -3.13978 -0.00001 0.00043 -0.00021 0.00022 -3.13956 D18 0.00185 -0.00001 0.00023 -0.00040 -0.00017 0.00168 D19 0.00023 0.00000 0.00008 0.00010 0.00018 0.00041 D20 -3.14133 0.00000 -0.00012 -0.00009 -0.00021 -3.14154 D21 3.14027 0.00000 -0.00034 0.00015 -0.00019 3.14007 D22 -0.00111 0.00000 -0.00050 0.00008 -0.00042 -0.00154 D23 0.00026 0.00000 0.00001 -0.00016 -0.00015 0.00011 D24 -3.14112 0.00000 -0.00015 -0.00024 -0.00038 -3.14150 D25 -0.00048 0.00000 -0.00009 0.00002 -0.00007 -0.00055 D26 3.14117 0.00000 -0.00003 -0.00001 -0.00004 3.14114 D27 3.14107 0.00000 0.00012 0.00022 0.00034 3.14141 D28 -0.00045 0.00000 0.00018 0.00019 0.00037 -0.00008 D29 0.00025 0.00000 0.00002 -0.00009 -0.00007 0.00018 D30 -3.14131 0.00000 0.00000 -0.00013 -0.00012 -3.14143 D31 -3.14141 0.00000 -0.00005 -0.00006 -0.00010 -3.14151 D32 0.00022 0.00000 -0.00006 -0.00010 -0.00016 0.00006 D33 0.00021 0.00000 0.00006 0.00003 0.00009 0.00030 D34 -3.14139 0.00000 0.00007 -0.00003 0.00003 -3.14136 D35 -3.14142 0.00000 0.00008 0.00007 0.00015 -3.14127 D36 0.00017 0.00000 0.00008 0.00001 0.00009 0.00026 D37 -0.00048 0.00000 -0.00008 0.00010 0.00002 -0.00046 D38 3.14089 0.00001 0.00009 0.00017 0.00026 3.14115 D39 3.14112 0.00000 -0.00009 0.00016 0.00008 3.14120 D40 -0.00070 0.00001 0.00008 0.00024 0.00032 -0.00038 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.017415 0.001800 NO RMS Displacement 0.004732 0.001200 NO Predicted change in Energy=-3.076832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:08:22 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 0.046276 0.015625 0.006678 2 47 0 0.015651 -0.159319 2.812568 3 47 0 1.807454 1.599642 1.536733 4 47 0 2.005957 1.114924 4.417190 5 47 0 -0.004885 -0.349284 5.642977 6 47 0 -1.991494 -1.639608 4.202410 7 47 0 -1.740240 -1.752566 1.287622 8 7 0 0.068782 0.158722 -2.320645 9 6 0 -0.733957 -0.644551 -3.069382 10 6 0 -0.748017 -0.590718 -4.473206 11 6 0 0.096893 0.326133 -5.126817 12 6 0 0.927395 1.157817 -4.352126 13 6 0 0.885199 1.044416 -2.952390 14 1 0 0.107808 0.390750 -6.211431 15 1 0 -1.368029 -1.335144 -2.521987 16 1 0 -1.404339 -1.250722 -5.031657 17 1 0 1.593923 1.878818 -4.814848 18 1 0 1.507547 1.664209 -2.314320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811505 0.000000 3 Ag 2.819916 2.816427 0.000000 4 Ag 4.949891 2.856541 2.927693 0.000000 5 Ag 5.648331 2.836851 4.893274 2.773075 0.000000 6 Ag 4.949391 2.855091 5.659557 4.859340 2.772505 7 Ag 2.821162 2.819051 4.887279 5.661332 4.893851 8 N 2.331826 5.143330 4.469742 7.075690 7.980149 9 C 3.241410 5.949344 5.719394 8.164046 8.747796 10 C 4.589980 7.338379 6.888213 9.462174 10.146315 11 C 5.143126 7.954628 6.996481 9.764978 10.791432 12 C 4.591311 7.341591 5.970626 8.835499 10.150989 13 C 3.243191 5.953136 4.616390 7.454648 8.752999 14 H 6.229718 9.041218 8.023981 10.821044 11.878019 15 H 3.196714 5.635123 5.930419 8.095603 8.336469 16 H 5.393769 8.046080 7.847544 10.320228 10.803651 17 H 5.395721 8.051237 6.361298 9.272747 10.811417 18 H 3.200027 5.642339 3.863253 6.772249 8.346268 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927777 0.000000 8 N 7.073116 4.466002 0.000000 9 C 7.446509 4.606928 1.360237 0.000000 10 C 8.826819 5.959995 2.421227 1.404927 0.000000 11 C 9.760122 6.988639 2.811302 2.421896 1.407727 12 C 9.461796 6.884283 2.421223 2.766596 2.424673 13 C 8.165201 5.717844 1.360181 2.342640 2.766575 14 H 10.815614 8.015291 3.897894 3.413633 2.171898 15 H 6.760098 3.850442 2.082451 1.085636 2.178495 16 H 9.260884 6.348068 3.392080 2.160412 1.085463 17 H 10.322087 7.844981 3.392025 3.851373 3.420528 18 H 8.101004 5.932661 2.082445 3.305274 3.851371 11 12 13 14 15 11 C 0.000000 12 C 1.407685 0.000000 13 C 2.421877 1.404955 0.000000 14 H 1.086592 2.171896 3.413644 0.000000 15 H 3.419207 3.851393 3.305236 4.332297 0.000000 16 H 2.179271 3.420498 3.851362 2.524457 2.511352 17 H 2.179279 1.085456 2.160385 2.524545 4.935577 18 H 3.419142 2.178454 1.085631 4.332256 4.160310 16 17 18 16 H 0.000000 17 H 4.339424 0.000000 18 H 4.935567 2.511206 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 -2.096521 -0.003245 -0.003401 2 47 0 0.714980 -0.000293 -0.007990 3 47 0 -0.684987 -2.438531 -0.173362 4 47 0 2.218317 -2.420036 0.203298 5 47 0 3.551802 0.003224 0.004365 6 47 0 2.213165 2.422604 -0.199192 7 47 0 -0.690923 2.436510 0.172230 8 7 0 -4.428344 -0.002185 0.000116 9 6 0 -5.117850 1.161669 0.142500 10 6 0 -6.522099 1.204224 0.152146 11 6 0 -7.239630 0.001587 0.008935 12 6 0 -6.526258 -1.202919 -0.138861 13 6 0 -5.121839 -1.164106 -0.138074 14 1 0 -8.326215 0.003063 0.012443 15 1 0 -4.522441 2.063138 0.249494 16 1 0 -7.032026 2.155331 0.268763 17 1 0 -7.039369 -2.152684 -0.252344 18 1 0 -4.529620 -2.067237 -0.248637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924996 0.0872281 0.0602608 Leave Link 202 at Wed Jul 16 15:08:33 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 1826.4388542693 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 15:08:44 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= 4347 LenP2D= 18268. 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 15:09:01 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:09:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= 0.7787 Leave Link 401 at Wed Jul 16 15:09:24 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= -1260.76764002331 DIIS: error= 1.96D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.76764002331 IErMin= 1 ErrMin= 1.96D-01 ErrMax= 1.96D-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= 0.280 Goal= None Shift= 0.000 Gap= 0.313 Goal= None Shift= 0.000 GapD= 0.280 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.22D-02 MaxDP=1.54D+00 OVMax= 8.17D-01 Cycle 2 Pass 1 IDiag 1: E= -1261.77859969985 Delta-E= -1.010959676536 Rises=F Damp=T DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1261.77859969985 IErMin= 2 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 8.19D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.251D+01 0.351D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.064 Goal= None Shift= 0.000 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=2.33D-02 MaxDP=5.17D-01 DE=-1.01D+00 OVMax= 9.78D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.37605451338 Delta-E= -6.597454813527 Rises=F Damp=F DIIS: error= 5.97D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.37605451338 IErMin= 3 ErrMin= 5.97D-02 ErrMax= 5.97D-02 EMaxC= 1.00D-01 BMatC= 1.45D+00 BMatP= 8.19D+00 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.252D+00 0.476D+00 0.776D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.192D+00 0.909D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.20D-02 MaxDP=4.02D-01 DE=-6.60D+00 OVMax= 9.35D-01 Cycle 4 Pass 1 IDiag 1: E= -1265.06113462642 Delta-E= 3.314919886955 Rises=F Damp=F DIIS: error= 1.05D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.37605451338 IErMin= 3 ErrMin= 5.97D-02 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 5.59D+00 BMatP= 1.45D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.874D+00 0.126D+00 Coeff: 0.000D+00 0.000D+00 0.874D+00 0.126D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=8.79D-03 MaxDP=3.43D-01 DE= 3.31D+00 OVMax= 9.96D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.64971197509 Delta-E= -3.588577348673 Rises=F Damp=F DIIS: error= 2.05D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.64971197509 IErMin= 5 ErrMin= 2.05D-02 ErrMax= 2.05D-02 EMaxC= 1.00D-01 BMatC= 4.91D-01 BMatP= 1.45D+00 IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01 Coeff-Com: -0.297D-01 0.390D-01 0.379D+00 0.477D-01 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.288D+00 0.000D+00 0.712D+00 Coeff: -0.236D-01 0.310D-01 0.360D+00 0.379D-01 0.594D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.45D-03 MaxDP=1.26D-01 DE=-3.59D+00 OVMax= 3.81D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.78878871225 Delta-E= -0.139076737151 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.78878871225 IErMin= 6 ErrMin= 1.70D-02 ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 4.91D-01 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: -0.270D-01 0.289D-01 0.187D+00 0.181D-01 0.402D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: -0.224D-01 0.240D-01 0.155D+00 0.150D-01 0.380D+00 0.448D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=6.76D-02 DE=-1.39D-01 OVMax= 2.08D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.85945102510 Delta-E= -0.070662312857 Rises=F Damp=F DIIS: error= 7.15D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85945102510 IErMin= 7 ErrMin= 7.15D-03 ErrMax= 7.15D-03 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 1.68D-01 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.15D-02 Coeff-Com: 0.118D-01-0.155D-01 0.433D-01-0.422D-03 0.159D+00 0.268D+00 Coeff-Com: 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.537D-01 Coeff-En: 0.946D+00 Coeff: 0.109D-01-0.144D-01 0.402D-01-0.392D-03 0.148D+00 0.253D+00 Coeff: 0.563D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.98D-04 MaxDP=2.31D-02 DE=-7.07D-02 OVMax= 4.61D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86507960610 Delta-E= -0.005628580997 Rises=F Damp=F DIIS: error= 4.47D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86507960610 IErMin= 8 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: -0.905D-03 0.470D-03-0.257D-02-0.652D-03 0.266D-01 0.831D-01 Coeff-Com: 0.347D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.146D+00 0.854D+00 Coeff: -0.865D-03 0.449D-03-0.246D-02-0.623D-03 0.254D-01 0.794D-01 Coeff: 0.338D+00 0.561D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=1.23D-02 DE=-5.63D-03 OVMax= 1.20D-02 Cycle 9 Pass 1 IDiag 1: E= -1268.86600424955 Delta-E= -0.000924643447 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86600424955 IErMin= 9 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 4.93D-04 BMatP= 3.88D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.329D-03-0.432D-03-0.417D-02 0.101D-02-0.833D-02 0.489D-02 Coeff-Com: 0.114D+00 0.340D+00 0.553D+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 0.866D-01 0.913D+00 Coeff: 0.324D-03-0.425D-03-0.411D-02 0.991D-03-0.820D-02 0.481D-02 Coeff: 0.112D+00 0.336D+00 0.559D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.69D-05 MaxDP=3.39D-03 DE=-9.25D-04 OVMax= 3.56D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86613040387 Delta-E= -0.000126154322 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613040387 IErMin=10 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 4.93D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.155D-03-0.166D-03-0.180D-02 0.636D-03-0.471D-02-0.116D-02 Coeff-Com: 0.334D-01 0.121D+00 0.270D+00 0.583D+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: 0.154D-03-0.166D-03-0.180D-02 0.635D-03-0.469D-02-0.115D-02 Coeff: 0.333D-01 0.120D+00 0.269D+00 0.584D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=7.11D-04 DE=-1.26D-04 OVMax= 2.29D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86613782169 Delta-E= -0.000007417825 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613782169 IErMin=11 ErrMin= 5.88D-05 ErrMax= 5.88D-05 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-04-0.542D-04-0.430D-03 0.150D-03-0.977D-03-0.215D-02 Coeff-Com: -0.671D-02-0.112D-01 0.314D-01 0.335D+00 0.655D+00 Coeff: 0.673D-04-0.542D-04-0.430D-03 0.150D-03-0.977D-03-0.215D-02 Coeff: -0.671D-02-0.112D-01 0.314D-01 0.335D+00 0.655D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=3.16D-04 DE=-7.42D-06 OVMax= 9.46D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86613994854 Delta-E= -0.000002126843 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86613994854 IErMin=12 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.183D-04 0.105D-03 0.951D-07 0.377D-03-0.826D-03 Coeff-Com: -0.718D-02-0.215D-01-0.304D-01 0.204D-01 0.191D+00 0.848D+00 Coeff: 0.208D-04-0.183D-04 0.105D-03 0.951D-07 0.377D-03-0.826D-03 Coeff: -0.718D-02-0.215D-01-0.304D-01 0.204D-01 0.191D+00 0.848D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=1.40D-04 DE=-2.13D-06 OVMax= 5.87D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86614017696 Delta-E= -0.000000228421 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86614017696 IErMin=13 ErrMin= 9.37D-06 ErrMax= 9.37D-06 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.143D-04 0.978D-04-0.245D-04 0.327D-03-0.107D-03 Coeff-Com: -0.292D-02-0.903D-02-0.186D-01-0.245D-01 0.198D-01 0.413D+00 Coeff-Com: 0.621D+00 Coeff: -0.116D-04 0.143D-04 0.978D-04-0.245D-04 0.327D-03-0.107D-03 Coeff: -0.292D-02-0.903D-02-0.186D-01-0.245D-01 0.198D-01 0.413D+00 Coeff: 0.621D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.06D-05 DE=-2.28D-07 OVMax= 2.04D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86614020888 Delta-E= -0.000000031927 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86614020888 IErMin=14 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-05 0.854D-05 0.357D-04-0.134D-04 0.957D-04 0.356D-04 Coeff-Com: -0.452D-03-0.141D-02-0.474D-02-0.108D-01-0.104D-01 0.856D-01 Coeff-Com: 0.307D+00 0.635D+00 Coeff: -0.772D-05 0.854D-05 0.357D-04-0.134D-04 0.957D-04 0.356D-04 Coeff: -0.452D-03-0.141D-02-0.474D-02-0.108D-01-0.104D-01 0.856D-01 Coeff: 0.307D+00 0.635D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=2.42D-05 DE=-3.19D-08 OVMax= 7.88D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86614021347 Delta-E= -0.000000004587 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86614021347 IErMin=15 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.293D-05 0.558D-05-0.473D-05-0.563D-05 0.213D-04 Coeff-Com: 0.220D-03 0.556D-03 0.462D-03-0.149D-02-0.496D-02-0.245D-01 Coeff-Com: 0.249D-01 0.276D+00 0.729D+00 Coeff: -0.283D-05 0.293D-05 0.558D-05-0.473D-05-0.563D-05 0.213D-04 Coeff: 0.220D-03 0.556D-03 0.462D-03-0.149D-02-0.496D-02-0.245D-01 Coeff: 0.249D-01 0.276D+00 0.729D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=1.01D-05 DE=-4.59D-09 OVMax= 4.99D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86614021448 Delta-E= -0.000000001007 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86614021448 IErMin=16 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-06 0.977D-06-0.206D-05-0.540D-06-0.190D-04 0.102D-04 Coeff-Com: 0.147D-03 0.454D-03 0.103D-02 0.122D-02 0.990D-03-0.268D-01 Coeff-Com: -0.493D-01 0.953D-02 0.353D+00 0.710D+00 Coeff: -0.928D-06 0.977D-06-0.206D-05-0.540D-06-0.190D-04 0.102D-04 Coeff: 0.147D-03 0.454D-03 0.103D-02 0.122D-02 0.990D-03-0.268D-01 Coeff: -0.493D-01 0.953D-02 0.353D+00 0.710D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=8.61D-06 DE=-1.01D-09 OVMax= 4.25D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.86614021481 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614021481 IErMin=17 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-07 0.456D-07-0.212D-05 0.449D-06-0.114D-04 0.451D-05 Coeff-Com: 0.475D-04 0.183D-03 0.548D-03 0.105D-02 0.149D-02-0.129D-01 Coeff-Com: -0.355D-01-0.431D-01 0.105D+00 0.474D+00 0.509D+00 Coeff: -0.442D-07 0.456D-07-0.212D-05 0.449D-06-0.114D-04 0.451D-05 Coeff: 0.475D-04 0.183D-03 0.548D-03 0.105D-02 0.149D-02-0.129D-01 Coeff: -0.355D-01-0.431D-01 0.105D+00 0.474D+00 0.509D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=4.41D-06 DE=-3.33D-10 OVMax= 1.92D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.86614021491 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86614021491 IErMin=18 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-06-0.379D-06-0.476D-06 0.404D-06-0.510D-06-0.763D-06 Coeff-Com: -0.190D-04-0.428D-04-0.575D-04 0.119D-03 0.138D-03 0.123D-02 Coeff-Com: -0.264D-02-0.221D-01-0.363D-01 0.544D-01 0.242D+00 0.764D+00 Coeff: 0.344D-06-0.379D-06-0.476D-06 0.404D-06-0.510D-06-0.763D-06 Coeff: -0.190D-04-0.428D-04-0.575D-04 0.119D-03 0.138D-03 0.123D-02 Coeff: -0.264D-02-0.221D-01-0.363D-01 0.544D-01 0.242D+00 0.764D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.03D-08 MaxDP=2.98D-06 DE=-9.82D-11 OVMax= 1.87D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.86614021496 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86614021496 IErMin=19 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-07 0.764D-07 0.164D-06 0.746D-07 0.200D-05-0.862D-06 Coeff-Com: -0.502D-05-0.209D-04-0.717D-04-0.221D-03-0.430D-03 0.231D-02 Coeff-Com: 0.671D-02 0.971D-02-0.278D-01-0.919D-01-0.113D+00 0.453D-01 Coeff-Com: 0.117D+01 Coeff: -0.634D-07 0.764D-07 0.164D-06 0.746D-07 0.200D-05-0.862D-06 Coeff: -0.502D-05-0.209D-04-0.717D-04-0.221D-03-0.430D-03 0.231D-02 Coeff: 0.671D-02 0.971D-02-0.278D-01-0.919D-01-0.113D+00 0.453D-01 Coeff: 0.117D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=2.44D-06 DE=-4.68D-11 OVMax= 1.82D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86614021496 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614021496 IErMin=20 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-07 0.305D-07 0.143D-06-0.773D-07 0.129D-05-0.272D-06 Coeff-Com: 0.396D-05 0.210D-05-0.144D-04-0.135D-03-0.216D-03 0.838D-03 Coeff-Com: 0.436D-02 0.108D-01-0.795D-02-0.633D-01-0.136D+00-0.192D+00 Coeff-Com: 0.670D+00 0.713D+00 Coeff: -0.276D-07 0.305D-07 0.143D-06-0.773D-07 0.129D-05-0.272D-06 Coeff: 0.396D-05 0.210D-05-0.144D-04-0.135D-03-0.216D-03 0.838D-03 Coeff: 0.436D-02 0.108D-01-0.795D-02-0.633D-01-0.136D+00-0.192D+00 Coeff: 0.670D+00 0.713D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.39D-06 DE=-7.73D-12 OVMax= 9.55D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.86614021497 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614021497 IErMin=20 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-08 0.117D-07-0.458D-07-0.698D-07-0.107D-06 0.356D-05 Coeff-Com: 0.765D-05 0.147D-04 0.143D-04 0.223D-04-0.268D-03 0.172D-04 Coeff-Com: 0.162D-02 0.306D-02-0.231D-02-0.305D-01-0.837D-01-0.981D-02 Coeff-Com: 0.289D+00 0.833D+00 Coeff: -0.107D-08 0.117D-07-0.458D-07-0.698D-07-0.107D-06 0.356D-05 Coeff: 0.765D-05 0.147D-04 0.143D-04 0.223D-04-0.268D-03 0.172D-04 Coeff: 0.162D-02 0.306D-02-0.231D-02-0.305D-01-0.837D-01-0.981D-02 Coeff: 0.289D+00 0.833D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=5.73D-07 DE=-5.46D-12 OVMax= 4.39D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.86614021498 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.86614021498 IErMin=20 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 2.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-07-0.791D-08-0.254D-06 0.621D-07-0.128D-05-0.172D-05 Coeff-Com: 0.914D-06 0.416D-04 0.752D-04-0.190D-03-0.114D-02-0.247D-02 Coeff-Com: 0.269D-02 0.157D-01 0.282D-01 0.369D-01-0.208D+00-0.104D+00 Coeff-Com: 0.298D+00 0.934D+00 Coeff: 0.117D-07-0.791D-08-0.254D-06 0.621D-07-0.128D-05-0.172D-05 Coeff: 0.914D-06 0.416D-04 0.752D-04-0.190D-03-0.114D-02-0.247D-02 Coeff: 0.269D-02 0.157D-01 0.282D-01 0.369D-01-0.208D+00-0.104D+00 Coeff: 0.298D+00 0.934D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=3.35D-07 DE=-9.09D-12 OVMax= 2.24D-06 SCF Done: E(UB+HF-LYP) = -1268.86614021 A.U. after 22 cycles Convg = 0.8095D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691692734D+02 PE=-6.422511870923D+03 EE= 2.702637707166D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:14:52 2008, MaxMem= 1009254400 cpu: 1262.4 (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= 18268. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:15:14 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 15:15:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:16:38 2008, MaxMem= 1009254400 cpu: 247.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.27464978D+00-1.00825663D-03 5.24512810D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000020938 0.000001613 -0.000086811 2 47 0.000003212 -0.000088628 -0.000044072 3 47 0.000025195 0.000044183 -0.000011759 4 47 -0.000022941 -0.000008688 0.000043856 5 47 0.000012324 0.000022351 0.000007084 6 47 -0.000015469 -0.000000392 0.000024157 7 47 0.000028465 0.000047910 0.000018539 8 7 -0.000027782 -0.000035282 0.000049385 9 6 0.000023712 -0.000021616 -0.000017906 10 6 -0.000004897 0.000030199 -0.000014367 11 6 -0.000014520 -0.000015542 0.000003849 12 6 0.000006361 -0.000004593 0.000011106 13 6 0.000006974 0.000026642 0.000000826 14 1 0.000000122 0.000003583 0.000000582 15 1 -0.000004385 0.000003289 0.000000958 16 1 0.000003136 -0.000002495 0.000009919 17 1 0.000000859 -0.000001060 0.000000677 18 1 0.000000572 -0.000001473 0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088628 RMS 0.000026016 Leave Link 716 at Wed Jul 16 15:16:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050131 RMS 0.000014225 Search for a local minimum. Step number 39 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Trust test= 1.52D+00 RLast= 2.45D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00102 0.00125 0.00425 0.00881 Eigenvalues --- 0.01348 0.01791 0.02024 0.02083 0.02200 Eigenvalues --- 0.02216 0.02388 0.02510 0.02989 0.03274 Eigenvalues --- 0.04433 0.05635 0.05924 0.06964 0.07797 Eigenvalues --- 0.08360 0.08999 0.09373 0.09643 0.10130 Eigenvalues --- 0.11170 0.11765 0.12934 0.15994 0.16013 Eigenvalues --- 0.16060 0.16317 0.16856 0.21674 0.22080 Eigenvalues --- 0.23566 0.23826 0.31804 0.35019 0.35201 Eigenvalues --- 0.35353 0.36170 0.36554 0.42817 0.43749 Eigenvalues --- 0.47167 0.50326 0.525451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.91851996D-07. Quartic linear search produced a step of 0.41589. Iteration 1 RMS(Cart)= 0.00239568 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31298 0.00002 0.00020 0.00020 0.00040 5.31338 R2 5.32887 0.00003 0.00015 0.00028 0.00044 5.32931 R3 5.33122 -0.00001 -0.00036 0.00007 -0.00029 5.33093 R4 4.40651 -0.00005 0.00013 -0.00038 -0.00025 4.40626 R5 5.32228 0.00002 0.00005 0.00022 0.00027 5.32254 R6 5.39808 0.00001 0.00007 0.00012 0.00018 5.39826 R7 5.36087 0.00002 -0.00001 -0.00013 -0.00014 5.36073 R8 5.39534 0.00002 0.00062 0.00020 0.00081 5.39616 R9 5.32723 -0.00005 0.00008 -0.00045 -0.00038 5.32686 R10 5.53254 0.00003 0.00021 0.00074 0.00095 5.53349 R11 5.24035 -0.00003 -0.00035 -0.00008 -0.00043 5.23992 R12 5.23927 0.00000 0.00047 0.00036 0.00083 5.24011 R13 5.53270 0.00001 -0.00054 0.00019 -0.00035 5.53235 R14 2.57048 0.00000 0.00001 -0.00001 0.00000 2.57048 R15 2.57037 0.00001 0.00000 0.00002 0.00002 2.57039 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R18 2.66022 -0.00001 0.00001 0.00000 0.00001 2.66023 R19 2.05123 -0.00001 0.00001 -0.00001 0.00000 2.05123 R20 2.66014 0.00001 -0.00001 0.00001 0.00000 2.66014 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65498 -0.00001 0.00001 -0.00001 0.00000 2.65499 R23 2.05121 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05155 0.00000 0.00001 0.00000 0.00001 2.05155 A1 2.09579 -0.00001 0.00002 -0.00013 -0.00012 2.09567 A2 2.09560 0.00000 -0.00098 0.00018 -0.00081 2.09479 A3 2.09179 0.00001 0.00098 -0.00005 0.00093 2.09273 A4 2.12383 0.00001 0.00004 -0.00001 0.00003 2.12386 A5 2.12438 0.00000 0.00000 -0.00003 -0.00003 2.12435 A6 2.09254 -0.00001 0.00006 -0.00024 -0.00018 2.09236 A7 3.01168 -0.00003 0.00042 -0.00212 -0.00170 3.00998 A8 2.09924 0.00000 -0.00009 0.00006 -0.00004 2.09920 A9 2.03493 -0.00001 -0.00004 0.00005 0.00001 2.03494 A10 2.99979 0.00003 0.00161 0.00024 0.00185 3.00164 A11 2.09135 0.00000 0.00005 0.00020 0.00025 2.09160 A12 2.07508 0.00000 0.00001 -0.00023 -0.00022 2.07486 A13 2.06366 0.00000 0.00011 -0.00041 -0.00030 2.06336 A14 2.13607 0.00000 0.00014 0.00007 0.00021 2.13628 A15 2.06434 -0.00001 0.00009 -0.00015 -0.00006 2.06428 A16 2.07396 0.00001 0.00054 0.00002 0.00055 2.07451 A17 2.10302 0.00004 -0.00001 0.00022 0.00022 2.10323 A18 2.10518 -0.00005 0.00000 -0.00024 -0.00024 2.10494 A19 2.07499 0.00000 0.00001 0.00002 0.00002 2.07501 A20 2.13328 0.00000 -0.00001 -0.00001 -0.00002 2.13327 A21 2.02950 0.00000 0.00000 -0.00002 -0.00003 2.02948 A22 2.12040 0.00000 0.00001 0.00003 0.00004 2.12044 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09074 -0.00001 0.00002 -0.00001 0.00002 2.09076 A25 2.11770 0.00001 -0.00002 0.00000 -0.00002 2.11768 A26 2.07531 0.00000 0.00000 0.00001 0.00001 2.07532 A27 2.10391 0.00000 -0.00002 0.00000 -0.00002 2.10389 A28 2.10397 0.00000 0.00001 0.00000 0.00001 2.10398 A29 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A30 2.11779 0.00000 0.00000 0.00000 0.00000 2.11779 A31 2.09066 0.00000 -0.00001 0.00000 -0.00001 2.09066 A32 2.13331 0.00000 -0.00001 -0.00001 -0.00002 2.13329 A33 2.02958 0.00000 -0.00001 -0.00003 -0.00003 2.02954 A34 2.12030 0.00001 0.00001 0.00004 0.00005 2.12035 A35 3.13793 0.00002 -0.00043 0.00078 0.00034 3.13828 A36 3.13685 0.00002 -0.00054 0.00114 0.00060 3.13745 A37 3.14310 0.00000 -0.00097 0.00016 -0.00081 3.14229 A38 3.14157 -0.00002 0.00072 -0.00027 0.00045 3.14202 D1 2.93276 0.00002 0.00289 -0.00528 -0.00239 2.93037 D2 -0.20738 0.00002 0.00282 -0.00556 -0.00274 -0.21012 D3 -0.19859 -0.00003 0.00320 -0.00664 -0.00344 -0.20203 D4 2.94446 -0.00002 0.00313 -0.00692 -0.00379 2.94067 D5 0.14442 0.00000 0.00189 0.00244 0.00433 0.14876 D6 -2.99328 -0.00001 -0.00023 0.00114 0.00091 -2.99237 D7 0.14673 -0.00001 -0.00409 -0.00035 -0.00444 0.14229 D8 -2.99874 0.00000 -0.00198 0.00095 -0.00103 -2.99977 D9 3.08953 0.00001 0.00286 -0.00416 -0.00130 3.08824 D10 -0.05041 0.00000 0.00288 -0.00449 -0.00162 -0.05202 D11 -0.04818 -0.00001 0.00075 -0.00546 -0.00471 -0.05289 D12 3.09507 -0.00001 0.00076 -0.00579 -0.00503 3.09004 D13 -0.29386 0.00000 0.00079 -0.00367 -0.00287 -0.29673 D14 0.14455 0.00000 -0.00114 0.00285 0.00172 0.14627 D15 0.14661 -0.00001 -0.00112 -0.00080 -0.00192 0.14469 D16 -0.29597 0.00001 0.00374 -0.00055 0.00319 -0.29278 D17 -3.13956 -0.00001 0.00009 -0.00036 -0.00027 -3.13983 D18 0.00168 0.00000 -0.00007 -0.00021 -0.00027 0.00141 D19 0.00041 -0.00001 0.00007 -0.00003 0.00004 0.00045 D20 -3.14154 0.00000 -0.00009 0.00012 0.00004 -3.14150 D21 3.14007 0.00000 -0.00008 0.00033 0.00025 3.14032 D22 -0.00154 0.00001 -0.00018 0.00038 0.00020 -0.00133 D23 0.00011 0.00000 -0.00006 0.00000 -0.00006 0.00005 D24 -3.14150 0.00000 -0.00016 0.00005 -0.00011 3.14157 D25 -0.00055 0.00001 -0.00003 0.00003 0.00000 -0.00055 D26 3.14114 0.00000 -0.00002 0.00009 0.00008 3.14122 D27 3.14141 0.00000 0.00014 -0.00013 0.00001 3.14142 D28 -0.00008 -0.00001 0.00015 -0.00007 0.00008 0.00000 D29 0.00018 0.00000 -0.00003 0.00000 -0.00003 0.00015 D30 -3.14143 0.00000 -0.00005 0.00000 -0.00005 -3.14148 D31 -3.14151 0.00000 -0.00004 -0.00007 -0.00011 3.14156 D32 0.00006 0.00000 -0.00007 -0.00006 -0.00013 -0.00007 D33 0.00030 0.00000 0.00004 -0.00002 0.00002 0.00032 D34 -3.14136 0.00000 0.00001 -0.00003 -0.00002 -3.14138 D35 -3.14127 0.00000 0.00006 -0.00003 0.00003 -3.14124 D36 0.00026 0.00000 0.00004 -0.00004 0.00000 0.00025 D37 -0.00046 0.00001 0.00001 0.00002 0.00003 -0.00043 D38 3.14115 0.00000 0.00011 -0.00003 0.00008 3.14123 D39 3.14120 0.00000 0.00003 0.00004 0.00007 3.14126 D40 -0.00038 0.00000 0.00013 -0.00001 0.00012 -0.00026 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009466 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-2.487704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:17:00 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 0.045967 0.013621 0.006383 2 47 0 0.016535 -0.160507 2.812549 3 47 0 1.807769 1.598330 1.535431 4 47 0 2.008966 1.112150 4.415965 5 47 0 -0.003768 -0.347927 5.643056 6 47 0 -1.993089 -1.636727 4.204021 7 47 0 -1.745249 -1.748293 1.289073 8 7 0 0.068758 0.157515 -2.320755 9 6 0 -0.732594 -0.646512 -3.070173 10 6 0 -0.746442 -0.591775 -4.473964 11 6 0 0.097197 0.326809 -5.126797 12 6 0 0.926231 1.159292 -4.351393 13 6 0 0.883915 1.044929 -2.951737 14 1 0 0.108261 0.392112 -6.211368 15 1 0 -1.365696 -1.338433 -2.523328 16 1 0 -1.401675 -1.252363 -5.033003 17 1 0 1.591757 1.881609 -4.813507 18 1 0 1.505081 1.665314 -2.313085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811718 0.000000 3 Ag 2.820149 2.816568 0.000000 4 Ag 4.950207 2.856638 2.928195 0.000000 5 Ag 5.648476 2.836778 4.893073 2.772846 0.000000 6 Ag 4.949906 2.855522 5.659813 4.859803 2.772945 7 Ag 2.821009 2.818852 4.887178 5.661600 4.893971 8 N 2.331693 5.143411 4.468812 7.075248 7.980164 9 C 3.241470 5.950110 5.718772 8.164025 8.748754 10 C 4.589981 7.339033 6.887190 9.461843 10.147173 11 C 5.142980 7.954696 6.994863 9.764012 10.791441 12 C 4.591039 7.341082 5.968632 8.834088 10.150154 13 C 3.242873 5.952513 4.614590 7.453409 8.752057 14 H 6.229571 9.041287 8.022231 10.819951 11.878029 15 H 3.196916 5.636457 5.930343 8.096140 8.338212 16 H 5.393866 8.047121 7.846739 10.320193 10.805109 17 H 5.395385 8.050359 6.358924 9.270884 10.810006 18 H 3.199536 5.641056 3.860982 6.770525 8.344456 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927592 0.000000 8 N 7.074123 4.466943 0.000000 9 C 7.448710 4.608949 1.360239 0.000000 10 C 8.829127 5.962193 2.421218 1.404926 0.000000 11 C 9.761605 6.990282 2.811288 2.421902 1.407734 12 C 9.462308 6.885180 2.421221 2.766614 2.424684 13 C 8.165372 5.718309 1.360192 2.342669 2.766593 14 H 10.817217 8.017072 3.897880 3.413632 2.171894 15 H 6.763122 3.853108 2.082438 1.085639 2.178522 16 H 9.263915 6.350798 3.392082 2.160423 1.085464 17 H 10.322094 7.845589 3.392026 3.851392 3.420540 18 H 8.100206 5.932360 2.082437 3.305286 3.851390 11 12 13 14 15 11 C 0.000000 12 C 1.407684 0.000000 13 C 2.421880 1.404958 0.000000 14 H 1.086592 2.171899 3.413649 0.000000 15 H 3.419231 3.851413 3.305252 4.332318 0.000000 16 H 2.179266 3.420500 3.851381 2.524431 2.511408 17 H 2.179280 1.085456 2.160384 2.524555 4.935597 18 H 3.419168 2.178492 1.085635 4.332293 4.160295 16 17 18 16 H 0.000000 17 H 4.339423 0.000000 18 H 4.935588 2.511256 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 -2.096714 -0.001866 -0.001776 2 47 0 0.715000 -0.000247 -0.006308 3 47 0 -0.686141 -2.437721 -0.175355 4 47 0 2.217315 -2.420816 0.204101 5 47 0 3.551758 0.001571 0.004168 6 47 0 2.214479 2.422251 -0.198853 7 47 0 -0.689818 2.437279 0.169420 8 7 0 -4.428405 -0.001635 0.001351 9 6 0 -5.118598 1.161420 0.146909 10 6 0 -6.522874 1.203169 0.156080 11 6 0 -7.239682 0.000562 0.008982 12 6 0 -6.525591 -1.203105 -0.142134 13 6 0 -5.121192 -1.163532 -0.140651 14 1 0 -8.326269 0.001438 0.012079 15 1 0 -4.523696 2.062873 0.256845 16 1 0 -7.033396 2.153642 0.275238 17 1 0 -7.038133 -2.152811 -0.258645 18 1 0 -4.528384 -2.065968 -0.253752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924858 0.0872234 0.0602580 Leave Link 202 at Wed Jul 16 15:17:11 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 1826.3965240870 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 15:17:22 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= 18268. 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 15:17:38 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:17:49 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 15:18:02 2008, MaxMem= 1009254400 cpu: 5.0 (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= -1268.86612313178 DIIS: error= 3.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86612313178 IErMin= 1 ErrMin= 3.75D-04 ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 2.41D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=1.02D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86614031194 Delta-E= -0.000017180154 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614031194 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 5.41D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-01 0.110D+01 Coeff: -0.966D-01 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=1.21D-04 DE=-1.72D-05 OVMax= 2.06D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614056245 Delta-E= -0.000000250509 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614056245 IErMin= 3 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-01 0.346D+00 0.688D+00 Coeff: -0.337D-01 0.346D+00 0.688D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=6.19D-05 DE=-2.51D-07 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86614057225 Delta-E= -0.000000009799 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614057225 IErMin= 4 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.562D-01 0.418D+00 0.533D+00 Coeff: -0.677D-02 0.562D-01 0.418D+00 0.533D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=3.85D-05 DE=-9.80D-09 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614058105 Delta-E= -0.000000008804 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614058105 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.560D-02 0.189D+00 0.310D+00 0.497D+00 Coeff: -0.138D-02 0.560D-02 0.189D+00 0.310D+00 0.497D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.60D-05 DE=-8.80D-09 OVMax= 3.70D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614058221 Delta-E= -0.000000001162 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614058221 IErMin= 6 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-03-0.108D-01 0.809D-02 0.489D-01 0.283D+00 0.670D+00 Coeff: 0.814D-03-0.108D-01 0.809D-02 0.489D-01 0.283D+00 0.670D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=7.88D-06 DE=-1.16D-09 OVMax= 3.65D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86614058244 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614058244 IErMin= 7 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.597D-02-0.789D-02 0.307D-02 0.106D+00 0.351D+00 Coeff-Com: 0.553D+00 Coeff: 0.510D-03-0.597D-02-0.789D-02 0.307D-02 0.106D+00 0.351D+00 Coeff: 0.553D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=2.08D-06 DE=-2.27D-10 OVMax= 1.75D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86614058248 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614058248 IErMin= 8 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 8.87D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.240D-02-0.373D-02-0.170D-01-0.891D-01-0.146D+00 Coeff-Com: 0.142D+00 0.111D+01 Coeff: -0.156D-03 0.240D-02-0.373D-02-0.170D-01-0.891D-01-0.146D+00 Coeff: 0.142D+00 0.111D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=3.99D-06 DE=-4.32D-11 OVMax= 3.11D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86614058256 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86614058256 IErMin= 9 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 8.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03 0.462D-02 0.149D-02-0.134D-01-0.120D+00-0.270D+00 Coeff-Com: -0.165D+00 0.825D+00 0.738D+00 Coeff: -0.360D-03 0.462D-02 0.149D-02-0.134D-01-0.120D+00-0.270D+00 Coeff: -0.165D+00 0.825D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=3.08D-06 DE=-7.19D-11 OVMax= 2.33D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86614058259 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614058259 IErMin=10 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 5.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.172D-02 0.155D-02-0.298D-02-0.404D-01-0.994D-01 Coeff-Com: -0.109D+00 0.165D+00 0.330D+00 0.754D+00 Coeff: -0.140D-03 0.172D-02 0.155D-02-0.298D-02-0.404D-01-0.994D-01 Coeff: -0.109D+00 0.165D+00 0.330D+00 0.754D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=9.90D-07 DE=-3.05D-11 OVMax= 7.57D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86614058257 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 9.74D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.86614058259 IErMin=11 ErrMin= 9.74D-09 ErrMax= 9.74D-09 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-05 0.370D-04 0.503D-03 0.821D-03 0.717D-03-0.112D-02 Coeff-Com: -0.244D-01-0.499D-01 0.372D-01 0.340D+00 0.696D+00 Coeff: -0.647D-05 0.370D-04 0.503D-03 0.821D-03 0.717D-03-0.112D-02 Coeff: -0.244D-01-0.499D-01 0.372D-01 0.340D+00 0.696D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=2.49D-07 DE= 1.32D-11 OVMax= 1.38D-06 SCF Done: E(UB+HF-LYP) = -1268.86614058 A.U. after 11 cycles Convg = 0.5114D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690960912D+02 PE=-6.422427610508D+03 EE= 2.702595849748D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:21:10 2008, MaxMem= 1009254400 cpu: 705.0 (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= 4347 LenP2D= 18268. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:21:31 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 15:21:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:22:56 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.27492385D+00-1.12838576D-03 5.17097217D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000023371 0.000015005 -0.000061655 2 47 -0.000005581 -0.000075618 -0.000045582 3 47 0.000025642 0.000031658 -0.000001817 4 47 -0.000024703 -0.000008525 0.000021477 5 47 -0.000008537 0.000004507 0.000001075 6 47 0.000010160 0.000015625 0.000034439 7 47 0.000033041 0.000038099 0.000013785 8 7 -0.000022462 -0.000029602 0.000037228 9 6 0.000033058 -0.000020709 -0.000011014 10 6 -0.000007163 0.000034017 -0.000017040 11 6 -0.000016471 -0.000020980 0.000006482 12 6 0.000010310 -0.000003865 0.000015280 13 6 -0.000005051 0.000019986 -0.000000226 14 1 -0.000000630 0.000005713 0.000000604 15 1 -0.000007153 0.000006118 -0.000004090 16 1 0.000005562 -0.000005691 0.000011207 17 1 -0.000000995 0.000000135 0.000000257 18 1 0.000004343 -0.000005873 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075618 RMS 0.000022522 Leave Link 716 at Wed Jul 16 15:23:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046011 RMS 0.000012082 Search for a local minimum. Step number 40 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 1.48D+00 RLast= 1.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00104 0.00131 0.00433 0.00766 Eigenvalues --- 0.01201 0.01735 0.02017 0.02083 0.02193 Eigenvalues --- 0.02211 0.02402 0.02498 0.02936 0.03071 Eigenvalues --- 0.03879 0.05574 0.05999 0.07008 0.07804 Eigenvalues --- 0.08290 0.08829 0.09275 0.09499 0.10034 Eigenvalues --- 0.11022 0.11800 0.12933 0.15993 0.16013 Eigenvalues --- 0.16059 0.16372 0.16847 0.21677 0.22070 Eigenvalues --- 0.23264 0.23700 0.31814 0.35019 0.35207 Eigenvalues --- 0.35353 0.36171 0.36565 0.42818 0.43772 Eigenvalues --- 0.47126 0.50333 0.526321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.22933362D-07. Quartic linear search produced a step of 0.87686. Iteration 1 RMS(Cart)= 0.00236530 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31338 0.00001 0.00035 0.00013 0.00048 5.31386 R2 5.32931 0.00003 0.00038 0.00029 0.00068 5.32999 R3 5.33093 -0.00001 -0.00026 -0.00006 -0.00032 5.33062 R4 4.40626 -0.00004 -0.00022 -0.00032 -0.00055 4.40572 R5 5.32254 0.00002 0.00023 0.00001 0.00025 5.32279 R6 5.39826 0.00000 0.00016 0.00001 0.00017 5.39843 R7 5.36073 0.00002 -0.00012 0.00017 0.00005 5.36079 R8 5.39616 0.00001 0.00071 -0.00026 0.00045 5.39661 R9 5.32686 -0.00005 -0.00033 -0.00053 -0.00086 5.32600 R10 5.53349 0.00001 0.00083 0.00020 0.00103 5.53451 R11 5.23992 -0.00002 -0.00038 -0.00016 -0.00054 5.23938 R12 5.24011 -0.00003 0.00073 -0.00014 0.00058 5.24069 R13 5.53235 0.00001 -0.00031 0.00054 0.00023 5.53258 R14 2.57048 0.00000 0.00000 -0.00001 -0.00001 2.57047 R15 2.57039 0.00000 0.00002 0.00001 0.00003 2.57042 R16 2.65493 0.00000 0.00000 0.00001 0.00001 2.65493 R17 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R18 2.66023 -0.00002 0.00001 -0.00003 -0.00002 2.66021 R19 2.05123 -0.00001 0.00000 0.00000 0.00000 2.05123 R20 2.66014 0.00001 0.00000 0.00001 0.00001 2.66015 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65499 -0.00001 0.00000 -0.00002 -0.00002 2.65497 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R24 2.05155 0.00000 0.00001 0.00000 0.00000 2.05156 A1 2.09567 -0.00001 -0.00010 -0.00017 -0.00028 2.09539 A2 2.09479 0.00000 -0.00071 0.00029 -0.00042 2.09438 A3 2.09273 0.00001 0.00082 -0.00013 0.00069 2.09342 A4 2.12386 0.00001 0.00003 0.00015 0.00018 2.12404 A5 2.12435 0.00001 -0.00003 -0.00007 -0.00010 2.12425 A6 2.09236 -0.00001 -0.00016 -0.00014 -0.00030 2.09206 A7 3.00998 -0.00002 -0.00149 -0.00146 -0.00295 3.00703 A8 2.09920 0.00001 -0.00003 0.00008 0.00004 2.09924 A9 2.03494 -0.00001 0.00001 -0.00007 -0.00006 2.03488 A10 3.00164 0.00002 0.00162 -0.00019 0.00143 3.00307 A11 2.09160 0.00000 0.00022 0.00007 0.00028 2.09188 A12 2.07486 0.00000 -0.00019 0.00004 -0.00016 2.07471 A13 2.06336 0.00001 -0.00026 -0.00009 -0.00036 2.06300 A14 2.13628 0.00000 0.00018 -0.00006 0.00012 2.13640 A15 2.06428 0.00000 -0.00006 -0.00017 -0.00023 2.06405 A16 2.07451 0.00001 0.00048 -0.00025 0.00023 2.07474 A17 2.10323 0.00004 0.00019 0.00014 0.00033 2.10356 A18 2.10494 -0.00004 -0.00021 -0.00014 -0.00035 2.10459 A19 2.07501 0.00000 0.00002 0.00000 0.00002 2.07503 A20 2.13327 0.00000 -0.00001 0.00000 -0.00002 2.13325 A21 2.02948 0.00000 -0.00002 0.00001 -0.00001 2.02947 A22 2.12044 0.00000 0.00004 -0.00001 0.00003 2.12047 A23 2.07475 0.00000 0.00000 0.00000 0.00001 2.07475 A24 2.09076 -0.00001 0.00002 -0.00004 -0.00003 2.09073 A25 2.11768 0.00001 -0.00002 0.00004 0.00002 2.11771 A26 2.07532 0.00000 0.00001 0.00000 0.00001 2.07532 A27 2.10389 0.00000 -0.00001 0.00002 0.00000 2.10390 A28 2.10398 0.00000 0.00001 -0.00002 -0.00001 2.10396 A29 2.07474 0.00000 0.00000 0.00000 0.00001 2.07474 A30 2.11779 0.00000 0.00000 -0.00001 -0.00001 2.11778 A31 2.09066 0.00000 -0.00001 0.00001 0.00000 2.09066 A32 2.13329 0.00000 -0.00002 0.00000 -0.00002 2.13327 A33 2.02954 0.00000 -0.00003 0.00000 -0.00003 2.02951 A34 2.12035 0.00000 0.00005 0.00000 0.00005 2.12040 A35 3.13828 0.00001 0.00030 0.00079 0.00109 3.13936 A36 3.13745 0.00002 0.00053 0.00097 0.00150 3.13895 A37 3.14229 0.00000 -0.00071 0.00019 -0.00052 3.14177 A38 3.14202 -0.00002 0.00039 -0.00075 -0.00036 3.14167 D1 2.93037 0.00002 -0.00209 0.00010 -0.00200 2.92837 D2 -0.21012 0.00002 -0.00240 0.00007 -0.00233 -0.21245 D3 -0.20203 -0.00002 -0.00302 -0.00193 -0.00494 -0.20697 D4 2.94067 -0.00002 -0.00332 -0.00196 -0.00528 2.93539 D5 0.14876 0.00000 0.00380 -0.00114 0.00266 0.15142 D6 -2.99237 0.00000 0.00080 -0.00009 0.00071 -2.99166 D7 0.14229 0.00000 -0.00389 0.00291 -0.00098 0.14131 D8 -2.99977 0.00000 -0.00090 0.00187 0.00097 -2.99880 D9 3.08824 0.00000 -0.00114 -0.00037 -0.00151 3.08673 D10 -0.05202 0.00000 -0.00142 -0.00061 -0.00202 -0.05405 D11 -0.05289 0.00000 -0.00413 0.00068 -0.00346 -0.05635 D12 3.09004 0.00000 -0.00441 0.00044 -0.00397 3.08606 D13 -0.29673 0.00000 -0.00252 -0.00050 -0.00302 -0.29976 D14 0.14627 0.00000 0.00151 0.00023 0.00173 0.14801 D15 0.14469 -0.00001 -0.00168 0.00155 -0.00013 0.14456 D16 -0.29278 0.00000 0.00279 -0.00314 -0.00034 -0.29313 D17 -3.13983 -0.00001 -0.00024 -0.00034 -0.00058 -3.14040 D18 0.00141 0.00000 -0.00024 -0.00023 -0.00047 0.00094 D19 0.00045 -0.00001 0.00004 -0.00011 -0.00007 0.00038 D20 -3.14150 0.00000 0.00003 0.00000 0.00004 -3.14146 D21 3.14032 0.00000 0.00022 0.00028 0.00050 3.14082 D22 -0.00133 0.00001 0.00018 0.00034 0.00052 -0.00081 D23 0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00004 D24 3.14157 0.00000 -0.00010 0.00011 0.00001 3.14158 D25 -0.00055 0.00001 0.00000 0.00009 0.00009 -0.00046 D26 3.14122 0.00000 0.00007 -0.00004 0.00003 3.14124 D27 3.14142 0.00000 0.00001 -0.00003 -0.00002 3.14140 D28 0.00000 -0.00001 0.00007 -0.00016 -0.00009 -0.00009 D29 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00011 D30 -3.14148 0.00000 -0.00004 0.00000 -0.00004 -3.14153 D31 3.14156 0.00000 -0.00010 0.00013 0.00003 -3.14159 D32 -0.00007 0.00000 -0.00011 0.00013 0.00002 -0.00004 D33 0.00032 0.00000 0.00001 -0.00005 -0.00004 0.00028 D34 -3.14138 0.00000 -0.00002 -0.00001 -0.00003 -3.14141 D35 -3.14124 0.00000 0.00003 -0.00006 -0.00003 -3.14127 D36 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D37 -0.00043 0.00000 0.00003 0.00004 0.00006 -0.00037 D38 3.14123 0.00000 0.00007 -0.00003 0.00004 3.14127 D39 3.14126 0.00000 0.00006 -0.00001 0.00005 3.14132 D40 -0.00026 0.00000 0.00010 -0.00007 0.00003 -0.00023 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009081 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-2.197081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:23:17 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 0.046068 0.011851 0.005965 2 47 0 0.018084 -0.162456 2.812390 3 47 0 1.808777 1.596625 1.534562 4 47 0 2.011830 1.109011 4.415276 5 47 0 -0.003833 -0.345793 5.643181 6 47 0 -1.995984 -1.631921 4.205075 7 47 0 -1.747907 -1.745916 1.290120 8 7 0 0.068887 0.156212 -2.320853 9 6 0 -0.731145 -0.648554 -3.070881 10 6 0 -0.745088 -0.592736 -4.474633 11 6 0 0.097102 0.327666 -5.126750 12 6 0 0.924821 1.160872 -4.350707 13 6 0 0.882647 1.045422 -2.951144 14 1 0 0.108084 0.393811 -6.211271 15 1 0 -1.363166 -1.341867 -2.524550 16 1 0 -1.399261 -1.253960 -5.034161 17 1 0 1.589228 1.884566 -4.812276 18 1 0 1.502783 1.666309 -2.311974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811972 0.000000 3 Ag 2.820507 2.816699 0.000000 4 Ag 4.950758 2.856728 2.928739 0.000000 5 Ag 5.648770 2.836807 4.892780 2.772562 0.000000 6 Ag 4.950201 2.855761 5.659625 4.859986 2.773255 7 Ag 2.820841 2.818400 4.886955 5.661522 4.894005 8 N 2.331404 5.143376 4.468359 7.075189 7.980172 9 C 3.241478 5.950673 5.718578 8.164282 8.749601 10 C 4.589903 7.339500 6.886650 9.461872 10.147936 11 C 5.142675 7.954646 6.993795 9.763552 10.791439 12 C 4.590539 7.340526 5.967215 8.833275 10.149396 13 C 3.242319 5.951870 4.613361 7.452734 8.751214 14 H 6.229266 9.041238 8.021037 10.819393 11.878029 15 H 3.197187 5.637534 5.930628 8.096826 8.339771 16 H 5.393897 8.047895 7.846367 10.320419 10.806370 17 H 5.394798 8.049492 6.357158 9.269725 10.808743 18 H 3.198764 5.639842 3.859317 6.769462 8.342838 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927713 0.000000 8 N 7.074522 4.467433 0.000000 9 C 7.450259 4.610459 1.360236 0.000000 10 C 8.830740 5.963878 2.421207 1.404930 0.000000 11 C 9.762374 6.991424 2.811272 2.421899 1.407722 12 C 9.462146 6.885624 2.421212 2.766623 2.424685 13 C 8.164935 5.718365 1.360208 2.342695 2.766605 14 H 10.818084 8.018353 3.897863 3.413631 2.171886 15 H 6.765534 3.855254 2.082429 1.085638 2.178541 16 H 9.266198 6.352960 3.392062 2.160409 1.085464 17 H 10.321436 7.845769 3.392024 3.851400 3.420535 18 H 8.098866 5.931724 2.082434 3.305294 3.851402 11 12 13 14 15 11 C 0.000000 12 C 1.407691 0.000000 13 C 2.421883 1.404950 0.000000 14 H 1.086591 2.171897 3.413645 0.000000 15 H 3.419235 3.851420 3.305270 4.332328 0.000000 16 H 2.179270 3.420509 3.851392 2.524445 2.511410 17 H 2.179282 1.085456 2.160377 2.524544 4.935604 18 H 3.419191 2.178517 1.085637 4.332314 4.160286 16 17 18 16 H 0.000000 17 H 4.339429 0.000000 18 H 4.935598 2.511298 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 -2.097024 -0.000956 -0.000597 2 47 0 0.714946 -0.000098 -0.003641 3 47 0 -0.686668 -2.437153 -0.176942 4 47 0 2.216980 -2.421078 0.205271 5 47 0 3.551744 0.000621 0.003094 6 47 0 2.215064 2.421936 -0.200524 7 47 0 -0.689150 2.437518 0.169341 8 7 0 -4.428427 -0.001272 0.001807 9 6 0 -5.119322 1.160982 0.150374 10 6 0 -6.523631 1.201981 0.158486 11 6 0 -7.239694 -0.000533 0.007179 12 6 0 -6.524866 -1.203383 -0.146986 13 6 0 -5.120497 -1.163107 -0.144290 14 1 0 -8.326283 -0.000229 0.009401 15 1 0 -4.524955 2.062393 0.263492 16 1 0 -7.034716 2.151838 0.280125 17 1 0 -7.036837 -2.152993 -0.266750 18 1 0 -4.527096 -2.064867 -0.259668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1924876 0.0872164 0.0602582 Leave Link 202 at Wed Jul 16 15:23:28 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 1826.3719045885 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 15:23:39 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= 18267. 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 15:23:56 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:24:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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 15:24:18 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= -1268.86612244515 DIIS: error= 3.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86612244515 IErMin= 1 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-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=3.40D-05 MaxDP=1.07D-03 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86614059944 Delta-E= -0.000018154282 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614059944 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-01 0.110D+01 Coeff: -0.967D-01 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=1.29D-04 DE=-1.82D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614086491 Delta-E= -0.000000265476 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614086491 IErMin= 3 ErrMin= 8.12D-06 ErrMax= 8.12D-06 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01 0.347D+00 0.687D+00 Coeff: -0.339D-01 0.347D+00 0.687D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=5.69D-05 DE=-2.65D-07 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.86614087572 Delta-E= -0.000000010803 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614087572 IErMin= 4 ErrMin= 5.74D-06 ErrMax= 5.74D-06 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.619D-01 0.428D+00 0.517D+00 Coeff: -0.734D-02 0.619D-01 0.428D+00 0.517D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=3.56D-05 DE=-1.08D-08 OVMax= 8.28D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614088586 Delta-E= -0.000000010148 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614088586 IErMin= 5 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.596D-02 0.194D+00 0.308D+00 0.493D+00 Coeff: -0.144D-02 0.596D-02 0.194D+00 0.308D+00 0.493D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.37D-05 DE=-1.01D-08 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614088708 Delta-E= -0.000000001217 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614088708 IErMin= 6 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.106D-01 0.111D-01 0.511D-01 0.261D+00 0.687D+00 Coeff: 0.782D-03-0.106D-01 0.111D-01 0.511D-01 0.261D+00 0.687D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=6.99D-06 DE=-1.22D-09 OVMax= 3.00D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86614088728 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614088728 IErMin= 7 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-03-0.665D-02-0.611D-02 0.871D-02 0.114D+00 0.407D+00 Coeff-Com: 0.483D+00 Coeff: 0.555D-03-0.665D-02-0.611D-02 0.871D-02 0.114D+00 0.407D+00 Coeff: 0.483D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=1.65D-06 DE=-1.95D-10 OVMax= 1.27D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86614088734 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614088734 IErMin= 8 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 5.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-04-0.422D-03-0.450D-02-0.837D-02-0.165D-01 0.198D-01 Coeff-Com: 0.202D+00 0.808D+00 Coeff: 0.629D-04-0.422D-03-0.450D-02-0.837D-02-0.165D-01 0.198D-01 Coeff: 0.202D+00 0.808D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=2.13D-06 DE=-6.09D-11 OVMax= 1.76D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86614088736 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86614088736 IErMin= 9 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.379D-02 0.671D-03-0.119D-01-0.884D-01-0.236D+00 Coeff-Com: -0.133D+00 0.694D+00 0.771D+00 Coeff: -0.292D-03 0.379D-02 0.671D-03-0.119D-01-0.884D-01-0.236D+00 Coeff: -0.133D+00 0.694D+00 0.771D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=2.93D-06 DE=-2.23D-11 OVMax= 2.06D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86614088736 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614088736 IErMin=10 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 6.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.240D-02 0.162D-02-0.508D-02-0.504D-01-0.147D+00 Coeff-Com: -0.136D+00 0.210D+00 0.462D+00 0.663D+00 Coeff: -0.193D-03 0.240D-02 0.162D-02-0.508D-02-0.504D-01-0.147D+00 Coeff: -0.136D+00 0.210D+00 0.462D+00 0.663D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=1.05D-06 DE=-1.36D-12 OVMax= 8.69D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86614088737 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86614088737 IErMin=11 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.331D-03 0.871D-03 0.518D-03-0.458D-02-0.185D-01 Coeff-Com: -0.453D-01-0.890D-01 0.574D-01 0.406D+00 0.692D+00 Coeff: -0.313D-04 0.331D-03 0.871D-03 0.518D-03-0.458D-02-0.185D-01 Coeff: -0.453D-01-0.890D-01 0.574D-01 0.406D+00 0.692D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=6.19D-07 DE=-1.36D-11 OVMax= 4.28D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86614088737 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 7.46D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.86614088737 IErMin=12 ErrMin= 7.46D-09 ErrMax= 7.46D-09 EMaxC= 1.00D-01 BMatC= 5.03D-14 BMatP= 3.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.381D-03 0.403D-04 0.133D-02 0.888D-02 0.250D-01 Coeff-Com: 0.856D-02-0.826D-01-0.747D-01 0.307D-01 0.320D+00 0.763D+00 Coeff: 0.282D-04-0.381D-03 0.403D-04 0.133D-02 0.888D-02 0.250D-01 Coeff: 0.856D-02-0.826D-01-0.747D-01 0.307D-01 0.320D+00 0.763D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=1.81D-07 DE= 5.00D-12 OVMax= 1.31D-06 SCF Done: E(UB+HF-LYP) = -1268.86614089 A.U. after 12 cycles Convg = 0.4753D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245690836698D+02 PE=-6.422378825786D+03 EE= 2.702571696640D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:27:39 2008, MaxMem= 1009254400 cpu: 755.1 (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= 4347 LenP2D= 18267. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:28:01 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 15:28:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:29:24 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.27557195D+00-1.19695737D-03 3.96636038D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000013700 0.000019726 -0.000021150 2 47 -0.000007444 -0.000045034 -0.000043386 3 47 0.000019770 0.000014784 0.000005726 4 47 -0.000020996 -0.000005561 -0.000004777 5 47 -0.000027277 -0.000013319 -0.000003679 6 47 0.000027490 0.000022766 0.000037749 7 47 0.000025431 0.000021404 0.000011791 8 7 -0.000014045 -0.000017017 0.000018033 9 6 0.000032180 -0.000010578 -0.000005814 10 6 -0.000008105 0.000018454 -0.000009925 11 6 -0.000009771 -0.000014493 0.000004297 12 6 0.000008820 -0.000001761 0.000012306 13 6 -0.000012417 0.000008195 -0.000000189 14 1 -0.000001263 0.000005407 0.000000608 15 1 -0.000007641 0.000006097 -0.000006596 16 1 0.000005175 -0.000003554 0.000008700 17 1 -0.000001733 0.000001062 0.000000074 18 1 0.000005524 -0.000006578 -0.000003769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045034 RMS 0.000016475 Leave Link 716 at Wed Jul 16 15:29:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041561 RMS 0.000008894 Search for a local minimum. Step number 41 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Trust test= 1.39D+00 RLast= 1.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00100 0.00152 0.00436 0.00633 Eigenvalues --- 0.01093 0.01704 0.02008 0.02085 0.02153 Eigenvalues --- 0.02213 0.02399 0.02479 0.02806 0.03013 Eigenvalues --- 0.03634 0.05552 0.05994 0.06965 0.07796 Eigenvalues --- 0.07970 0.08473 0.09218 0.09592 0.09976 Eigenvalues --- 0.10982 0.11796 0.12938 0.15993 0.16013 Eigenvalues --- 0.16055 0.16385 0.16804 0.21684 0.22064 Eigenvalues --- 0.22980 0.23776 0.31820 0.35019 0.35210 Eigenvalues --- 0.35353 0.36172 0.36574 0.42819 0.43763 Eigenvalues --- 0.47087 0.50288 0.525711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.53838042D-07. Quartic linear search produced a step of 0.44267. Iteration 1 RMS(Cart)= 0.00148950 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31386 -0.00001 0.00021 0.00011 0.00032 5.31418 R2 5.32999 0.00001 0.00030 0.00014 0.00044 5.33042 R3 5.33062 0.00000 -0.00014 -0.00028 -0.00042 5.33020 R4 4.40572 -0.00002 -0.00024 -0.00020 -0.00044 4.40527 R5 5.32279 0.00001 0.00011 0.00034 0.00045 5.32323 R6 5.39843 -0.00001 0.00008 -0.00017 -0.00010 5.39834 R7 5.36079 0.00002 0.00002 0.00019 0.00022 5.36101 R8 5.39661 0.00000 0.00020 -0.00006 0.00014 5.39675 R9 5.32600 -0.00004 -0.00038 -0.00049 -0.00086 5.32514 R10 5.53451 0.00000 0.00045 -0.00022 0.00023 5.53475 R11 5.23938 -0.00001 -0.00024 -0.00019 -0.00043 5.23895 R12 5.24069 -0.00004 0.00026 -0.00029 -0.00003 5.24066 R13 5.53258 0.00001 0.00010 0.00040 0.00050 5.53307 R14 2.57047 -0.00001 0.00000 -0.00001 -0.00001 2.57046 R15 2.57042 0.00000 0.00001 0.00001 0.00002 2.57044 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65494 R17 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R18 2.66021 -0.00001 -0.00001 -0.00002 -0.00003 2.66018 R19 2.05123 -0.00001 0.00000 -0.00001 -0.00001 2.05122 R20 2.66015 0.00000 0.00001 0.00001 0.00001 2.66016 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65497 -0.00001 -0.00001 -0.00001 -0.00002 2.65495 R23 2.05122 0.00000 0.00000 0.00000 0.00000 2.05121 R24 2.05156 0.00000 0.00000 0.00000 0.00000 2.05155 A1 2.09539 -0.00001 -0.00012 -0.00004 -0.00016 2.09523 A2 2.09438 0.00000 -0.00018 -0.00026 -0.00044 2.09394 A3 2.09342 0.00000 0.00031 0.00030 0.00060 2.09402 A4 2.12404 0.00000 0.00008 0.00009 0.00017 2.12421 A5 2.12425 0.00001 -0.00004 0.00003 -0.00002 2.12423 A6 2.09206 0.00000 -0.00013 -0.00003 -0.00016 2.09189 A7 3.00703 -0.00001 -0.00131 0.00015 -0.00116 3.00587 A8 2.09924 0.00001 0.00002 -0.00004 -0.00002 2.09922 A9 2.03488 -0.00001 -0.00003 -0.00012 -0.00015 2.03473 A10 3.00307 0.00001 0.00063 0.00031 0.00094 3.00402 A11 2.09188 0.00000 0.00013 0.00006 0.00019 2.09207 A12 2.07471 -0.00001 -0.00007 0.00010 0.00003 2.07473 A13 2.06300 0.00001 -0.00016 0.00027 0.00011 2.06311 A14 2.13640 0.00000 0.00005 -0.00004 0.00001 2.13641 A15 2.06405 0.00000 -0.00010 -0.00007 -0.00017 2.06388 A16 2.07474 0.00000 0.00010 0.00001 0.00011 2.07484 A17 2.10356 0.00003 0.00015 0.00015 0.00030 2.10386 A18 2.10459 -0.00002 -0.00016 -0.00014 -0.00029 2.10429 A19 2.07503 -0.00001 0.00001 -0.00001 -0.00001 2.07503 A20 2.13325 0.00000 -0.00001 0.00001 0.00000 2.13326 A21 2.02947 0.00000 0.00000 0.00002 0.00002 2.02948 A22 2.12047 -0.00001 0.00001 -0.00003 -0.00002 2.12045 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07476 A24 2.09073 -0.00001 -0.00001 -0.00003 -0.00005 2.09068 A25 2.11771 0.00001 0.00001 0.00003 0.00004 2.11775 A26 2.07532 0.00000 0.00000 -0.00001 0.00000 2.07532 A27 2.10390 0.00000 0.00000 0.00002 0.00002 2.10392 A28 2.10396 0.00000 -0.00001 -0.00001 -0.00002 2.10394 A29 2.07474 0.00000 0.00000 0.00000 0.00001 2.07475 A30 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A31 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A32 2.13327 0.00000 -0.00001 0.00000 -0.00001 2.13326 A33 2.02951 0.00000 -0.00001 0.00000 -0.00001 2.02950 A34 2.12040 0.00000 0.00002 -0.00001 0.00002 2.12042 A35 3.13936 0.00001 0.00048 0.00037 0.00085 3.14022 A36 3.13895 0.00001 0.00066 0.00047 0.00113 3.14008 A37 3.14177 0.00000 -0.00023 -0.00025 -0.00048 3.14129 A38 3.14167 -0.00001 -0.00016 -0.00044 -0.00060 3.14107 D1 2.92837 0.00001 -0.00088 0.00385 0.00296 2.93134 D2 -0.21245 0.00001 -0.00103 0.00389 0.00286 -0.20959 D3 -0.20697 -0.00001 -0.00219 0.00280 0.00061 -0.20636 D4 2.93539 -0.00001 -0.00234 0.00284 0.00050 2.93590 D5 0.15142 -0.00001 0.00118 -0.00223 -0.00105 0.15037 D6 -2.99166 0.00000 0.00031 -0.00098 -0.00067 -2.99233 D7 0.14131 0.00000 -0.00044 0.00168 0.00125 0.14256 D8 -2.99880 0.00000 0.00043 0.00044 0.00086 -2.99793 D9 3.08673 0.00000 -0.00067 0.00250 0.00184 3.08856 D10 -0.05405 0.00000 -0.00090 0.00237 0.00148 -0.05257 D11 -0.05635 0.00000 -0.00153 0.00375 0.00222 -0.05413 D12 3.08606 0.00000 -0.00176 0.00362 0.00186 3.08793 D13 -0.29976 0.00000 -0.00134 0.00185 0.00052 -0.29924 D14 0.14801 0.00000 0.00077 -0.00101 -0.00024 0.14776 D15 0.14456 0.00000 -0.00006 0.00048 0.00042 0.14498 D16 -0.29313 0.00000 -0.00015 -0.00079 -0.00094 -0.29407 D17 -3.14040 -0.00001 -0.00025 -0.00025 -0.00050 -3.14091 D18 0.00094 0.00000 -0.00021 -0.00014 -0.00035 0.00059 D19 0.00038 -0.00001 -0.00003 -0.00012 -0.00015 0.00023 D20 -3.14146 0.00000 0.00002 -0.00001 0.00000 -3.14146 D21 3.14082 0.00000 0.00022 0.00018 0.00040 3.14122 D22 -0.00081 0.00001 0.00023 0.00017 0.00040 -0.00041 D23 0.00004 0.00000 0.00000 0.00005 0.00005 0.00008 D24 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 D25 -0.00046 0.00001 0.00004 0.00009 0.00013 -0.00033 D26 3.14124 0.00000 0.00001 0.00003 0.00004 3.14128 D27 3.14140 0.00000 -0.00001 -0.00002 -0.00003 3.14137 D28 -0.00009 -0.00001 -0.00004 -0.00008 -0.00012 -0.00021 D29 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D30 -3.14153 0.00000 -0.00002 0.00003 0.00001 -3.14152 D31 -3.14159 0.00000 0.00001 0.00007 0.00008 -3.14150 D32 -0.00004 0.00000 0.00001 0.00009 0.00010 0.00006 D33 0.00028 0.00000 -0.00002 -0.00007 -0.00009 0.00019 D34 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D35 -3.14127 0.00000 -0.00001 -0.00009 -0.00011 -3.14138 D36 0.00023 0.00000 -0.00001 -0.00003 -0.00003 0.00020 D37 -0.00037 0.00000 0.00003 0.00005 0.00007 -0.00029 D38 3.14127 0.00000 0.00002 0.00005 0.00007 3.14134 D39 3.14132 0.00000 0.00002 -0.00002 0.00000 3.14132 D40 -0.00023 0.00000 0.00001 -0.00002 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-9.400272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:29:46 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 0.045689 0.010796 0.005663 2 47 0 0.018978 -0.163688 2.812261 3 47 0 1.807553 1.597420 1.533740 4 47 0 2.010269 1.111774 4.414935 5 47 0 -0.004070 -0.343997 5.643353 6 47 0 -1.995052 -1.632530 4.205813 7 47 0 -1.745747 -1.748501 1.290777 8 7 0 0.068755 0.155343 -2.320907 9 6 0 -0.731955 -0.648321 -3.071380 10 6 0 -0.745929 -0.591640 -4.475099 11 6 0 0.097070 0.328358 -5.126706 12 6 0 0.925608 1.160334 -4.350204 13 6 0 0.883329 1.044168 -2.950715 14 1 0 0.108057 0.395170 -6.211185 15 1 0 -1.364617 -1.341364 -2.525453 16 1 0 -1.400701 -1.251991 -5.034946 17 1 0 1.590669 1.883675 -4.811383 18 1 0 1.504020 1.664138 -2.311196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812143 0.000000 3 Ag 2.820738 2.816934 0.000000 4 Ag 4.951101 2.856677 2.928861 0.000000 5 Ag 5.649062 2.836922 4.892852 2.772335 0.000000 6 Ag 4.950395 2.855837 5.659714 4.859787 2.773238 7 Ag 2.820618 2.817943 4.886733 5.661200 4.893975 8 N 2.331170 5.143313 4.467808 7.075012 7.980230 9 C 3.241506 5.951135 5.718356 8.164719 8.750372 10 C 4.589861 7.339880 6.886103 9.462080 10.148633 11 C 5.142441 7.954583 6.992697 9.763041 10.791499 12 C 4.590127 7.340021 5.965708 8.832129 10.148817 13 C 3.241861 5.951294 4.612008 7.451668 8.750570 14 H 6.229032 9.041174 8.019823 10.818796 11.878090 15 H 3.197475 5.638479 5.930950 8.097945 8.341176 16 H 5.393924 8.048513 7.845998 10.320967 10.807456 17 H 5.394309 8.048718 6.355279 9.268055 10.807739 18 H 3.198141 5.638804 3.857476 6.767734 8.341570 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.927975 0.000000 8 N 7.074875 4.467807 0.000000 9 C 7.451284 4.611571 1.360229 0.000000 10 C 8.831874 5.965173 2.421206 1.404932 0.000000 11 C 9.763092 6.992382 2.811271 2.421889 1.407706 12 C 9.462334 6.886082 2.421209 2.766611 2.424675 13 C 8.164905 5.718504 1.360220 2.342695 2.766604 14 H 10.818895 8.019436 3.897862 3.413630 2.171884 15 H 6.766991 3.856764 2.082433 1.085637 2.178528 16 H 9.267670 6.354554 3.392035 2.160378 1.085458 17 H 10.321382 7.846065 3.392024 3.851389 3.420520 18 H 8.098329 5.931383 2.082437 3.305288 3.851400 11 12 13 14 15 11 C 0.000000 12 C 1.407698 0.000000 13 C 2.421884 1.404938 0.000000 14 H 1.086591 2.171892 3.413636 0.000000 15 H 3.419213 3.851408 3.305279 4.332314 0.000000 16 H 2.179276 3.420512 3.851384 2.524486 2.511344 17 H 2.179283 1.085456 2.160368 2.524525 4.935592 18 H 3.419197 2.178516 1.085636 4.332310 4.160292 16 17 18 16 H 0.000000 17 H 4.339433 0.000000 18 H 4.935588 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 -2.097253 -0.000016 -0.000471 2 47 0 0.714889 0.000050 -0.002044 3 47 0 -0.687410 -2.436803 -0.176470 4 47 0 2.216523 -2.421320 0.204528 5 47 0 3.551808 -0.000183 0.002162 6 47 0 2.215793 2.421506 -0.201144 7 47 0 -0.688460 2.437600 0.170463 8 7 0 -4.428422 -0.000726 0.001490 9 6 0 -5.119891 1.161477 0.147700 10 6 0 -6.524224 1.201915 0.154823 11 6 0 -7.239691 -0.001143 0.005179 12 6 0 -6.524268 -1.203976 -0.146405 13 6 0 -5.119928 -1.163114 -0.142984 14 1 0 -8.326281 -0.001300 0.006679 15 1 0 -4.525988 2.063346 0.259587 16 1 0 -7.035730 2.151783 0.274537 17 1 0 -7.035780 -2.154002 -0.264809 18 1 0 -4.526075 -2.064817 -0.256455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925040 0.0872125 0.0602577 Leave Link 202 at Wed Jul 16 15:29:58 2008, MaxMem= 1009254400 cpu: 1.5 (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 1826.3755124790 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 15:30:09 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= 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 15:30:26 2008, MaxMem= 1009254400 cpu: 24.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:30:36 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 15:30:48 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= -1268.86613459293 DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613459293 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 9.03D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-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=1.95D-05 MaxDP=6.10D-04 OVMax= 8.59D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614092470 Delta-E= -0.000006331764 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614092470 IErMin= 2 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-01 0.109D+01 Coeff: -0.948D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=7.75D-05 DE=-6.33D-06 OVMax= 1.20D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614101458 Delta-E= -0.000000089887 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614101458 IErMin= 3 ErrMin= 5.97D-06 ErrMax= 5.97D-06 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.389D+00 0.648D+00 Coeff: -0.370D-01 0.389D+00 0.648D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.54D-05 DE=-8.99D-08 OVMax= 9.30D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614101884 Delta-E= -0.000000004254 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614101884 IErMin= 4 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02 0.695D-01 0.428D+00 0.510D+00 Coeff: -0.798D-02 0.695D-01 0.428D+00 0.510D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=1.98D-05 DE=-4.25D-09 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614102336 Delta-E= -0.000000004520 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614102336 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.850D-02 0.208D+00 0.307D+00 0.479D+00 Coeff: -0.173D-02 0.850D-02 0.208D+00 0.307D+00 0.479D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=6.24D-06 DE=-4.52D-09 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614102380 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614102380 IErMin= 6 ErrMin= 4.36D-07 ErrMax= 4.36D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-03-0.111D-01 0.157D-01 0.459D-01 0.242D+00 0.707D+00 Coeff: 0.800D-03-0.111D-01 0.157D-01 0.459D-01 0.242D+00 0.707D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=4.57D-06 DE=-4.47D-10 OVMax= 2.42D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86614102388 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614102388 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-03-0.746D-02-0.677D-02 0.336D-02 0.100D+00 0.436D+00 Coeff-Com: 0.473D+00 Coeff: 0.620D-03-0.746D-02-0.677D-02 0.336D-02 0.100D+00 0.436D+00 Coeff: 0.473D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=1.63D-06 DE=-8.00D-11 OVMax= 1.07D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.86614102391 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614102391 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-05 0.594D-03-0.573D-02-0.130D-01-0.462D-01-0.488D-01 Coeff-Com: 0.195D+00 0.919D+00 Coeff: -0.591D-05 0.594D-03-0.573D-02-0.130D-01-0.462D-01-0.488D-01 Coeff: 0.195D+00 0.919D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=2.08D-06 DE=-2.41D-11 OVMax= 1.70D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86614102394 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86614102394 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 5.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03 0.484D-02 0.487D-03-0.118D-01-0.973D-01-0.296D+00 Coeff-Com: -0.141D+00 0.746D+00 0.795D+00 Coeff: -0.366D-03 0.484D-02 0.487D-03-0.118D-01-0.973D-01-0.296D+00 Coeff: -0.141D+00 0.746D+00 0.795D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.71D-06 DE=-3.00D-11 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86614102395 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614102395 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 7.47D-13 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.296D-02 0.162D-02-0.493D-02-0.535D-01-0.178D+00 Coeff-Com: -0.134D+00 0.268D+00 0.490D+00 0.608D+00 Coeff: -0.233D-03 0.296D-02 0.162D-02-0.493D-02-0.535D-01-0.178D+00 Coeff: -0.134D+00 0.268D+00 0.490D+00 0.608D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=7.33D-07 DE=-1.64D-11 OVMax= 5.94D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86614102395 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.86614102395 IErMin=11 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 7.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-04 0.532D-03 0.894D-03 0.145D-03-0.754D-02-0.302D-01 Coeff-Com: -0.436D-01-0.354D-01 0.102D+00 0.334D+00 0.679D+00 Coeff: -0.463D-04 0.532D-03 0.894D-03 0.145D-03-0.754D-02-0.302D-01 Coeff: -0.436D-01-0.354D-01 0.102D+00 0.334D+00 0.679D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=3.09D-07 DE= 1.82D-12 OVMax= 2.21D-06 SCF Done: E(UB+HF-LYP) = -1268.86614102 A.U. after 11 cycles Convg = 0.7996D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245691391270D+02 PE=-6.422386082067D+03 EE= 2.702575289437D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:33:55 2008, MaxMem= 1009254400 cpu: 704.4 (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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:34:17 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 15:34:28 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 15:35:41 2008, MaxMem= 1009254400 cpu: 250.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.27604946D+00-9.49610649D-04 2.80286214D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000638 0.000015797 0.000003574 2 47 0.000000271 -0.000018762 -0.000041677 3 47 0.000011955 0.000004387 0.000010103 4 47 -0.000012372 -0.000000544 -0.000016634 5 47 -0.000032994 -0.000020295 -0.000002621 6 47 0.000026086 0.000018628 0.000032955 7 47 0.000009560 0.000007478 0.000011406 8 7 -0.000006343 -0.000007973 0.000005863 9 6 0.000018090 -0.000000143 -0.000002516 10 6 -0.000005669 0.000003739 -0.000001015 11 6 -0.000001466 -0.000004382 0.000000954 12 6 0.000003932 -0.000000285 0.000005676 13 6 -0.000011834 0.000001858 -0.000000123 14 1 -0.000001040 0.000002724 0.000000335 15 1 -0.000004242 0.000002705 -0.000005278 16 1 0.000002383 -0.000002049 0.000002882 17 1 -0.000001246 0.000001083 0.000000202 18 1 0.000004291 -0.000003966 -0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041677 RMS 0.000012026 Leave Link 716 at Wed Jul 16 15:35:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039901 RMS 0.000006390 Search for a local minimum. Step number 42 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Trust test= 1.45D+00 RLast= 6.75D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00099 0.00142 0.00413 0.00618 Eigenvalues --- 0.01004 0.01678 0.01980 0.02072 0.02088 Eigenvalues --- 0.02213 0.02364 0.02468 0.02707 0.03037 Eigenvalues --- 0.03581 0.05477 0.05842 0.06869 0.07408 Eigenvalues --- 0.07860 0.08411 0.09198 0.09678 0.09898 Eigenvalues --- 0.10841 0.11729 0.12970 0.15993 0.16013 Eigenvalues --- 0.16054 0.16311 0.16843 0.21685 0.22063 Eigenvalues --- 0.22840 0.23807 0.31829 0.35019 0.35205 Eigenvalues --- 0.35353 0.36173 0.36573 0.42819 0.43744 Eigenvalues --- 0.47120 0.50276 0.524801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.10884312D-08. Quartic linear search produced a step of 0.85587. Iteration 1 RMS(Cart)= 0.00101940 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31418 -0.00001 0.00028 -0.00014 0.00014 5.31432 R2 5.33042 0.00000 0.00037 -0.00003 0.00035 5.33077 R3 5.33020 0.00001 -0.00036 0.00009 -0.00027 5.32993 R4 4.40527 0.00000 -0.00038 -0.00002 -0.00040 4.40488 R5 5.32323 0.00001 0.00038 0.00002 0.00040 5.32363 R6 5.39834 -0.00001 -0.00008 -0.00014 -0.00022 5.39812 R7 5.36101 0.00001 0.00019 0.00015 0.00033 5.36134 R8 5.39675 0.00000 0.00012 -0.00007 0.00005 5.39680 R9 5.32514 -0.00002 -0.00074 -0.00018 -0.00092 5.32422 R10 5.53475 -0.00001 0.00020 -0.00040 -0.00020 5.53454 R11 5.23895 0.00000 -0.00037 0.00012 -0.00025 5.23870 R12 5.24066 -0.00004 -0.00003 -0.00052 -0.00054 5.24012 R13 5.53307 0.00001 0.00042 0.00020 0.00063 5.53370 R14 2.57046 0.00000 -0.00001 0.00000 -0.00002 2.57044 R15 2.57044 0.00000 0.00002 0.00000 0.00002 2.57046 R16 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R17 2.05156 0.00000 0.00000 0.00000 -0.00001 2.05155 R18 2.66018 0.00000 -0.00003 0.00000 -0.00003 2.66015 R19 2.05122 0.00000 -0.00001 0.00000 -0.00001 2.05121 R20 2.66016 0.00000 0.00001 0.00000 0.00001 2.66018 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65495 -0.00001 -0.00002 -0.00001 -0.00002 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 2.09523 0.00000 -0.00014 -0.00001 -0.00015 2.09508 A2 2.09394 0.00000 -0.00038 0.00012 -0.00026 2.09368 A3 2.09402 0.00000 0.00052 -0.00011 0.00041 2.09443 A4 2.12421 0.00000 0.00015 0.00004 0.00019 2.12440 A5 2.12423 0.00001 -0.00001 0.00005 0.00004 2.12427 A6 2.09189 0.00000 -0.00014 0.00003 -0.00011 2.09179 A7 3.00587 -0.00001 -0.00099 0.00032 -0.00068 3.00519 A8 2.09922 0.00001 -0.00002 0.00006 0.00005 2.09927 A9 2.03473 -0.00001 -0.00013 -0.00009 -0.00022 2.03451 A10 3.00402 0.00000 0.00081 -0.00016 0.00064 3.00466 A11 2.09207 -0.00001 0.00016 -0.00010 0.00006 2.09213 A12 2.07473 -0.00001 0.00002 0.00008 0.00011 2.07484 A13 2.06311 0.00001 0.00009 0.00017 0.00027 2.06338 A14 2.13641 0.00000 0.00001 -0.00004 -0.00003 2.13638 A15 2.06388 0.00000 -0.00014 -0.00001 -0.00015 2.06373 A16 2.07484 0.00000 0.00009 -0.00011 -0.00002 2.07483 A17 2.10386 0.00001 0.00026 0.00000 0.00025 2.10412 A18 2.10429 -0.00001 -0.00025 0.00002 -0.00023 2.10406 A19 2.07503 -0.00001 0.00000 -0.00002 -0.00002 2.07500 A20 2.13326 0.00000 0.00000 0.00001 0.00002 2.13327 A21 2.02948 0.00000 0.00002 0.00002 0.00003 2.02952 A22 2.12045 -0.00001 -0.00002 -0.00003 -0.00005 2.12040 A23 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A24 2.09068 0.00000 -0.00004 -0.00001 -0.00005 2.09064 A25 2.11775 0.00000 0.00004 0.00001 0.00004 2.11779 A26 2.07532 0.00000 0.00000 -0.00001 -0.00001 2.07531 A27 2.10392 0.00000 0.00002 0.00001 0.00003 2.10395 A28 2.10394 0.00000 -0.00002 0.00000 -0.00002 2.10393 A29 2.07475 0.00000 0.00001 0.00000 0.00001 2.07476 A30 2.11777 0.00000 -0.00001 0.00000 -0.00001 2.11777 A31 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A32 2.13326 0.00000 -0.00001 0.00001 0.00001 2.13327 A33 2.02950 0.00000 -0.00001 0.00001 0.00000 2.02950 A34 2.12042 -0.00001 0.00001 -0.00002 -0.00001 2.12041 A35 3.14022 0.00001 0.00073 0.00013 0.00086 3.14107 A36 3.14008 0.00000 0.00097 0.00007 0.00104 3.14112 A37 3.14129 0.00000 -0.00041 0.00013 -0.00027 3.14101 A38 3.14107 -0.00001 -0.00051 -0.00013 -0.00064 3.14043 D1 2.93134 0.00000 0.00254 -0.00060 0.00194 2.93327 D2 -0.20959 0.00000 0.00244 -0.00061 0.00183 -0.20776 D3 -0.20636 0.00000 0.00052 -0.00097 -0.00045 -0.20681 D4 2.93590 0.00000 0.00043 -0.00099 -0.00055 2.93535 D5 0.15037 0.00000 -0.00090 -0.00172 -0.00262 0.14774 D6 -2.99233 0.00000 -0.00057 -0.00070 -0.00127 -2.99360 D7 0.14256 0.00000 0.00107 0.00150 0.00257 0.14512 D8 -2.99793 0.00000 0.00074 0.00047 0.00121 -2.99672 D9 3.08856 0.00000 0.00157 -0.00140 0.00017 3.08874 D10 -0.05257 0.00000 0.00127 -0.00144 -0.00017 -0.05274 D11 -0.05413 0.00000 0.00190 -0.00038 0.00152 -0.05260 D12 3.08793 0.00000 0.00159 -0.00041 0.00118 3.08911 D13 -0.29924 0.00000 0.00044 0.00136 0.00180 -0.29744 D14 0.14776 0.00000 -0.00021 -0.00084 -0.00105 0.14671 D15 0.14498 0.00000 0.00036 0.00065 0.00101 0.14599 D16 -0.29407 0.00000 -0.00081 -0.00094 -0.00175 -0.29582 D17 -3.14091 0.00000 -0.00043 -0.00002 -0.00046 -3.14136 D18 0.00059 0.00000 -0.00030 0.00000 -0.00030 0.00029 D19 0.00023 0.00000 -0.00013 0.00001 -0.00012 0.00011 D20 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D21 3.14122 0.00000 0.00034 0.00006 0.00040 -3.14156 D22 -0.00041 0.00000 0.00034 0.00012 0.00046 0.00005 D23 0.00008 0.00000 0.00004 0.00002 0.00006 0.00015 D24 -3.14155 0.00000 0.00004 0.00008 0.00013 -3.14142 D25 -0.00033 0.00000 0.00011 -0.00004 0.00008 -0.00025 D26 3.14128 0.00000 0.00003 -0.00004 -0.00001 3.14127 D27 3.14137 0.00000 -0.00002 -0.00006 -0.00009 3.14128 D28 -0.00021 0.00000 -0.00010 -0.00007 -0.00017 -0.00038 D29 0.00010 0.00000 -0.00001 0.00002 0.00002 0.00012 D30 -3.14152 0.00000 0.00001 0.00003 0.00004 -3.14147 D31 -3.14150 0.00000 0.00007 0.00003 0.00011 -3.14140 D32 0.00006 0.00000 0.00009 0.00004 0.00013 0.00019 D33 0.00019 0.00000 -0.00008 0.00001 -0.00007 0.00012 D34 -3.14142 0.00000 -0.00001 0.00000 -0.00001 -3.14143 D35 -3.14138 0.00000 -0.00009 0.00000 -0.00009 -3.14147 D36 0.00020 0.00000 -0.00003 -0.00001 -0.00004 0.00016 D37 -0.00029 0.00000 0.00006 -0.00003 0.00003 -0.00026 D38 3.14134 0.00000 0.00006 -0.00010 -0.00004 3.14130 D39 3.14132 0.00000 0.00000 -0.00003 -0.00002 3.14129 D40 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00032 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003917 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-5.831689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:36:03 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 0.045475 0.010131 0.005422 2 47 0 0.019729 -0.164706 2.812079 3 47 0 1.808188 1.596522 1.533099 4 47 0 2.008973 1.113647 4.414784 5 47 0 -0.004775 -0.342439 5.643499 6 47 0 -1.995032 -1.631911 4.206353 7 47 0 -1.743840 -1.750573 1.291254 8 7 0 0.068682 0.154709 -2.320934 9 6 0 -0.732282 -0.648382 -3.071736 10 6 0 -0.746346 -0.591045 -4.475429 11 6 0 0.096908 0.328956 -5.126669 12 6 0 0.925805 1.160274 -4.349833 13 6 0 0.883548 1.043517 -2.950406 14 1 0 0.107825 0.396315 -6.211115 15 1 0 -1.365214 -1.341423 -2.526125 16 1 0 -1.401342 -1.250987 -5.035489 17 1 0 1.591086 1.883592 -4.810729 18 1 0 1.504537 1.662948 -2.310656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812215 0.000000 3 Ag 2.820920 2.817145 0.000000 4 Ag 4.951318 2.856562 2.928753 0.000000 5 Ag 5.649313 2.837098 4.893035 2.772202 0.000000 6 Ag 4.950534 2.855863 5.659819 4.859381 2.772949 7 Ag 2.820477 2.817456 4.886557 5.660725 4.893794 8 N 2.330960 5.143175 4.467469 7.074899 7.980272 9 C 3.241519 5.951364 5.718224 8.164999 8.750896 10 C 4.589817 7.340055 6.885746 9.462222 10.149109 11 C 5.142242 7.954456 6.991975 9.762739 10.791553 12 C 4.589778 7.339587 5.964713 8.831418 10.148438 13 C 3.241477 5.950817 4.611137 7.451009 8.750153 14 H 6.228833 9.041047 8.019014 10.818441 11.878144 15 H 3.197729 5.639073 5.931214 8.098687 8.342152 16 H 5.393931 8.048837 7.845747 10.321309 10.808175 17 H 5.393893 8.048098 6.354029 9.267013 10.807074 18 H 3.197637 5.638030 3.856302 6.766664 8.340754 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928307 0.000000 8 N 7.075055 4.468024 0.000000 9 C 7.452009 4.612348 1.360221 0.000000 10 C 8.832664 5.966081 2.421212 1.404934 0.000000 11 C 9.763530 6.993034 2.811282 2.421878 1.407691 12 C 9.462342 6.886356 2.421209 2.766590 2.424661 13 C 8.164762 5.718547 1.360228 2.342680 2.766594 14 H 10.819397 8.020182 3.897873 3.413630 2.171887 15 H 6.768110 3.857867 2.082444 1.085634 2.178497 16 H 9.268723 6.355672 3.392014 2.160348 1.085454 17 H 10.321181 7.846214 3.392024 3.851367 3.420504 18 H 8.097807 5.931090 2.082443 3.305275 3.851389 11 12 13 14 15 11 C 0.000000 12 C 1.407705 0.000000 13 C 2.421884 1.404925 0.000000 14 H 1.086591 2.171887 3.413626 0.000000 15 H 3.419181 3.851385 3.305281 4.332289 0.000000 16 H 2.179286 3.420514 3.851369 2.524536 2.511254 17 H 2.179284 1.085455 2.160356 2.524508 4.935570 18 H 3.419193 2.178498 1.085634 4.332291 4.160305 16 17 18 16 H 0.000000 17 H 4.339439 0.000000 18 H 4.935571 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 -2.097447 0.000636 -0.000716 2 47 0 0.714768 0.000166 -0.000749 3 47 0 -0.687964 -2.436704 -0.174858 4 47 0 2.216216 -2.421384 0.203429 5 47 0 3.551865 -0.000590 0.001192 6 47 0 2.216350 2.421051 -0.202045 7 47 0 -0.687903 2.437517 0.172156 8 7 0 -4.428407 -0.000206 0.000757 9 6 0 -5.120267 1.161896 0.145838 10 6 0 -6.524615 1.201995 0.152054 11 6 0 -7.239688 -0.001326 0.002778 12 6 0 -6.523862 -1.204087 -0.147525 13 6 0 -5.119548 -1.162870 -0.143317 14 1 0 -8.326278 -0.001771 0.003556 15 1 0 -4.526701 2.064023 0.257411 16 1 0 -7.036383 2.151828 0.270891 17 1 0 -7.035067 -2.154320 -0.265595 18 1 0 -4.525410 -2.064511 -0.255760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925265 0.0872095 0.0602581 Leave Link 202 at Wed Jul 16 15:36:14 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 1826.3945137077 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 15:36:25 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= 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 15:36:42 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:36:53 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 Leave Link 401 at Wed Jul 16 15:37:04 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= -1268.86613936785 DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613936785 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.45D-06 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=2.06D-05 MaxDP=5.06D-04 OVMax= 3.95D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614107330 Delta-E= -0.000001705448 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614107330 IErMin= 2 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-01 0.109D+01 Coeff: -0.856D-01 0.109D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.58D-05 DE=-1.71D-06 OVMax= 8.35D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.86614109493 Delta-E= -0.000000021629 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614109493 IErMin= 3 ErrMin= 5.80D-06 ErrMax= 5.80D-06 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.503D+00 0.541D+00 Coeff: -0.441D-01 0.503D+00 0.541D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=3.01D-05 DE=-2.16D-08 OVMax= 6.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614109873 Delta-E= -0.000000003799 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614109873 IErMin= 4 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.961D-01 0.353D+00 0.561D+00 Coeff: -0.100D-01 0.961D-01 0.353D+00 0.561D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=1.10D-05 DE=-3.80D-09 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614110007 Delta-E= -0.000000001340 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614110007 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.729D-02 0.172D+00 0.352D+00 0.470D+00 Coeff: -0.174D-02 0.729D-02 0.172D+00 0.352D+00 0.470D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.77D-06 DE=-1.34D-09 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614110029 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614110029 IErMin= 6 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.122D-01 0.346D-01 0.867D-01 0.220D+00 0.670D+00 Coeff: 0.694D-03-0.122D-01 0.346D-01 0.867D-01 0.220D+00 0.670D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=2.55D-06 DE=-2.21D-10 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.86614110033 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614110033 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-03-0.912D-02-0.681D-02-0.357D-02 0.534D-01 0.429D+00 Coeff-Com: 0.536D+00 Coeff: 0.731D-03-0.912D-02-0.681D-02-0.357D-02 0.534D-01 0.429D+00 Coeff: 0.536D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=1.44D-06 DE=-4.14D-11 OVMax= 9.19D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614110035 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86614110035 IErMin= 8 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-04-0.322D-03-0.821D-02-0.200D-01-0.407D-01-0.853D-02 Coeff-Com: 0.211D+00 0.867D+00 Coeff: 0.935D-04-0.322D-03-0.821D-02-0.200D-01-0.407D-01-0.853D-02 Coeff: 0.211D+00 0.867D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=1.43D-06 DE=-1.64D-11 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86614110034 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.86614110035 IErMin= 9 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.424D-02-0.107D-02-0.112D-01-0.543D-01-0.218D+00 Coeff-Com: -0.156D+00 0.625D+00 0.812D+00 Coeff: -0.289D-03 0.424D-02-0.107D-02-0.112D-01-0.543D-01-0.218D+00 Coeff: -0.156D+00 0.625D+00 0.812D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=1.71D-06 DE= 5.00D-12 OVMax= 1.05D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86614110037 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614110037 IErMin=10 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.294D-02 0.123D-02-0.334D-02-0.297D-01-0.145D+00 Coeff-Com: -0.159D+00 0.204D+00 0.544D+00 0.584D+00 Coeff: -0.216D-03 0.294D-02 0.123D-02-0.334D-02-0.297D-01-0.145D+00 Coeff: -0.159D+00 0.204D+00 0.544D+00 0.584D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=4.82D-07 DE=-2.73D-11 OVMax= 4.06D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.86614110034 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.86614110037 IErMin=11 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 4.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-04 0.409D-03 0.983D-03 0.141D-02-0.102D-02-0.162D-01 Coeff-Com: -0.453D-01-0.859D-01 0.103D+00 0.295D+00 0.747D+00 Coeff: -0.379D-04 0.409D-03 0.983D-03 0.141D-02-0.102D-02-0.162D-01 Coeff: -0.453D-01-0.859D-01 0.103D+00 0.295D+00 0.747D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.21D-09 MaxDP=2.77D-07 DE= 2.96D-11 OVMax= 2.02D-06 SCF Done: E(UB+HF-LYP) = -1268.86614110 A.U. after 11 cycles Convg = 0.7205D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692129520D+02 PE=-6.422423946693D+03 EE= 2.702594078933D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:40:12 2008, MaxMem= 1009254400 cpu: 704.4 (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= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:40:34 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 15:40:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 15:41:57 2008, MaxMem= 1009254400 cpu: 247.4 (Enter /share/apps//g03/l716.exe) Dipole =-3.27659851D+00-5.27311351D-04 1.46030945D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000014928 0.000006842 0.000021982 2 47 0.000009879 0.000004949 -0.000034579 3 47 0.000003230 -0.000001721 0.000009476 4 47 -0.000002906 0.000003515 -0.000019222 5 47 -0.000026311 -0.000017717 0.000002434 6 47 0.000012761 0.000006696 0.000020509 7 47 -0.000007548 -0.000004752 0.000009505 8 7 -0.000001446 0.000002331 -0.000007880 9 6 0.000000824 0.000005588 -0.000000672 10 6 -0.000001804 -0.000008882 0.000005898 11 6 0.000005291 0.000005463 -0.000001908 12 6 -0.000001249 0.000000746 -0.000002817 13 6 -0.000005405 -0.000003458 0.000002411 14 1 -0.000000594 -0.000000568 -0.000000038 15 1 0.000000133 -0.000000542 -0.000001149 16 1 -0.000000581 0.000000823 -0.000002088 17 1 -0.000000393 0.000000725 0.000000307 18 1 0.000001192 -0.000000039 -0.000002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034579 RMS 0.000009356 Leave Link 716 at Wed Jul 16 15:42:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024671 RMS 0.000004497 Search for a local minimum. Step number 43 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.31D+00 RLast= 6.58D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00105 0.00122 0.00419 0.00583 Eigenvalues --- 0.00972 0.01665 0.01952 0.02048 0.02090 Eigenvalues --- 0.02213 0.02357 0.02470 0.02667 0.03053 Eigenvalues --- 0.03686 0.05298 0.05689 0.06744 0.07135 Eigenvalues --- 0.07985 0.08385 0.09176 0.09644 0.09855 Eigenvalues --- 0.10696 0.11699 0.12982 0.15993 0.16012 Eigenvalues --- 0.16061 0.16295 0.16881 0.21680 0.22069 Eigenvalues --- 0.22900 0.23738 0.31853 0.35019 0.35202 Eigenvalues --- 0.35353 0.36175 0.36577 0.42815 0.43756 Eigenvalues --- 0.47174 0.50330 0.525061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.36034563D-08. Quartic linear search produced a step of 0.15583. Iteration 1 RMS(Cart)= 0.00163860 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31432 -0.00002 0.00002 -0.00014 -0.00012 5.31419 R2 5.33077 0.00000 0.00005 -0.00009 -0.00003 5.33073 R3 5.32993 0.00001 -0.00004 0.00018 0.00014 5.33007 R4 4.40488 0.00001 -0.00006 0.00003 -0.00003 4.40485 R5 5.32363 0.00000 0.00006 0.00002 0.00009 5.32372 R6 5.39812 -0.00001 -0.00003 -0.00013 -0.00016 5.39796 R7 5.36134 0.00001 0.00005 0.00011 0.00016 5.36150 R8 5.39680 0.00001 0.00001 0.00012 0.00012 5.39692 R9 5.32422 -0.00001 -0.00014 -0.00015 -0.00029 5.32393 R10 5.53454 -0.00001 -0.00003 -0.00021 -0.00024 5.53430 R11 5.23870 0.00001 -0.00004 0.00010 0.00006 5.23876 R12 5.24012 -0.00002 -0.00008 -0.00035 -0.00044 5.23968 R13 5.53370 0.00000 0.00010 0.00003 0.00012 5.53382 R14 2.57044 0.00000 0.00000 -0.00001 -0.00001 2.57044 R15 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R16 2.65494 0.00000 0.00000 0.00000 0.00000 2.65494 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66015 0.00001 0.00000 0.00001 0.00000 2.66015 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66018 0.00000 0.00000 0.00000 0.00000 2.66018 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00000 0.00000 0.00000 0.00000 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 2.09508 0.00000 -0.00002 -0.00001 -0.00003 2.09505 A2 2.09368 0.00000 -0.00004 0.00016 0.00012 2.09380 A3 2.09443 0.00000 0.00006 -0.00016 -0.00009 2.09433 A4 2.12440 0.00000 0.00003 -0.00002 0.00001 2.12441 A5 2.12427 0.00001 0.00001 0.00009 0.00010 2.12437 A6 2.09179 0.00000 -0.00002 0.00002 0.00000 2.09179 A7 3.00519 0.00000 -0.00011 0.00024 0.00013 3.00532 A8 2.09927 0.00001 0.00001 0.00007 0.00007 2.09934 A9 2.03451 -0.00001 -0.00003 -0.00007 -0.00011 2.03440 A10 3.00466 0.00000 0.00010 -0.00005 0.00005 3.00471 A11 2.09213 -0.00001 0.00001 -0.00009 -0.00008 2.09205 A12 2.07484 0.00000 0.00002 -0.00001 0.00000 2.07484 A13 2.06338 0.00000 0.00004 0.00010 0.00014 2.06352 A14 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A15 2.06373 0.00000 -0.00002 0.00000 -0.00002 2.06371 A16 2.07483 0.00000 0.00000 0.00002 0.00001 2.07484 A17 2.10412 0.00000 0.00004 0.00000 0.00004 2.10416 A18 2.10406 0.00000 -0.00004 0.00000 -0.00003 2.10403 A19 2.07500 0.00000 0.00000 -0.00001 -0.00001 2.07499 A20 2.13327 0.00000 0.00000 0.00001 0.00001 2.13328 A21 2.02952 0.00000 0.00000 0.00000 0.00001 2.02952 A22 2.12040 0.00000 -0.00001 -0.00001 -0.00002 2.12038 A23 2.07476 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09064 0.00000 -0.00001 0.00001 0.00000 2.09063 A25 2.11779 0.00000 0.00001 0.00000 0.00000 2.11780 A26 2.07531 0.00000 0.00000 0.00000 -0.00001 2.07531 A27 2.10395 0.00000 0.00000 0.00000 0.00000 2.10395 A28 2.10393 0.00000 0.00000 0.00000 0.00000 2.10393 A29 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A30 2.11777 0.00000 0.00000 0.00000 0.00000 2.11777 A31 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A32 2.13327 0.00000 0.00000 0.00001 0.00001 2.13328 A33 2.02950 0.00000 0.00000 0.00000 0.00000 2.02951 A34 2.12041 0.00000 0.00000 -0.00001 -0.00001 2.12040 A35 3.14107 0.00000 0.00013 -0.00004 0.00009 3.14116 A36 3.14112 0.00000 0.00016 -0.00007 0.00009 3.14121 A37 3.14101 0.00000 -0.00004 0.00020 0.00016 3.14118 A38 3.14043 0.00000 -0.00010 0.00013 0.00003 3.14045 D1 2.93327 0.00000 0.00030 -0.00258 -0.00228 2.93100 D2 -0.20776 0.00000 0.00029 -0.00267 -0.00239 -0.21015 D3 -0.20681 0.00000 -0.00007 -0.00245 -0.00252 -0.20933 D4 2.93535 0.00000 -0.00009 -0.00255 -0.00263 2.93271 D5 0.14774 0.00000 -0.00041 -0.00033 -0.00073 0.14701 D6 -2.99360 0.00000 -0.00020 -0.00024 -0.00044 -2.99404 D7 0.14512 0.00000 0.00040 0.00008 0.00048 0.14560 D8 -2.99672 0.00000 0.00019 -0.00001 0.00018 -2.99654 D9 3.08874 0.00000 0.00003 -0.00272 -0.00269 3.08604 D10 -0.05274 0.00000 -0.00003 -0.00275 -0.00278 -0.05551 D11 -0.05260 0.00000 0.00024 -0.00264 -0.00240 -0.05501 D12 3.08911 0.00000 0.00018 -0.00267 -0.00248 3.08662 D13 -0.29744 0.00000 0.00028 0.00036 0.00064 -0.29680 D14 0.14671 0.00000 -0.00016 -0.00016 -0.00032 0.14639 D15 0.14599 0.00000 0.00016 -0.00008 0.00008 0.14607 D16 -0.29582 0.00000 -0.00027 0.00013 -0.00014 -0.29596 D17 -3.14136 0.00000 -0.00007 -0.00001 -0.00008 -3.14144 D18 0.00029 0.00000 -0.00005 0.00004 -0.00001 0.00028 D19 0.00011 0.00000 -0.00002 0.00002 0.00000 0.00012 D20 -3.14142 0.00000 0.00001 0.00006 0.00007 -3.14135 D21 -3.14156 0.00000 0.00006 0.00006 0.00012 -3.14144 D22 0.00005 0.00000 0.00007 0.00011 0.00018 0.00023 D23 0.00015 0.00000 0.00001 0.00003 0.00004 0.00018 D24 -3.14142 0.00000 0.00002 0.00008 0.00010 -3.14132 D25 -0.00025 0.00000 0.00001 -0.00005 -0.00004 -0.00029 D26 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D27 3.14128 0.00000 -0.00001 -0.00010 -0.00011 3.14117 D28 -0.00038 0.00000 -0.00003 -0.00005 -0.00007 -0.00046 D29 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D30 -3.14147 0.00000 0.00001 0.00003 0.00004 -3.14143 D31 -3.14140 0.00000 0.00002 -0.00002 0.00000 -3.14140 D32 0.00019 0.00000 0.00002 -0.00002 0.00000 0.00020 D33 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00013 D34 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D35 -3.14147 0.00000 -0.00001 0.00001 0.00000 -3.14147 D36 0.00016 0.00000 -0.00001 -0.00001 -0.00002 0.00014 D37 -0.00026 0.00000 0.00000 -0.00005 -0.00004 -0.00031 D38 3.14130 0.00000 -0.00001 -0.00010 -0.00011 3.14120 D39 3.14129 0.00000 0.00000 -0.00002 -0.00003 3.14127 D40 -0.00032 0.00000 -0.00001 -0.00008 -0.00009 -0.00042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005067 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-2.300683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:42:19 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 0.045739 0.010188 0.005413 2 47 0 0.019771 -0.164746 2.811996 3 47 0 1.810869 1.593896 1.533050 4 47 0 2.010297 1.111349 4.414757 5 47 0 -0.005217 -0.342324 5.643505 6 47 0 -1.996838 -1.629333 4.206487 7 47 0 -1.745606 -1.748494 1.291346 8 7 0 0.068805 0.154660 -2.320937 9 6 0 -0.731141 -0.649426 -3.071752 10 6 0 -0.745290 -0.592090 -4.475443 11 6 0 0.096761 0.329021 -5.126675 12 6 0 0.924605 1.161375 -4.349826 13 6 0 0.882536 1.044508 -2.950405 14 1 0 0.107560 0.396439 -6.211118 15 1 0 -1.363246 -1.343235 -2.526159 16 1 0 -1.399452 -1.252855 -5.035503 17 1 0 1.588950 1.885562 -4.810708 18 1 0 1.502819 1.664649 -2.310660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812150 0.000000 3 Ag 2.820903 2.817190 0.000000 4 Ag 4.951197 2.856476 2.928627 0.000000 5 Ag 5.649331 2.837182 4.893154 2.772234 0.000000 6 Ag 4.950675 2.855929 5.659956 4.859202 2.772719 7 Ag 2.820550 2.817301 4.886564 5.660495 4.893624 8 N 2.330946 5.143096 4.467596 7.074901 7.980277 9 C 3.241539 5.951242 5.718262 8.164779 8.750828 10 C 4.589829 7.339939 6.885817 9.462061 10.149049 11 C 5.142235 7.954384 6.992140 9.762816 10.791565 12 C 4.589743 7.339552 5.964962 8.831712 10.148514 13 C 3.241435 5.950792 4.611399 7.451303 8.750239 14 H 6.228825 9.040975 8.019184 10.818535 11.878155 15 H 3.197788 5.638925 5.931183 8.098277 8.342031 16 H 5.393949 8.048691 7.845767 10.321011 10.808061 17 H 5.393844 8.048087 6.354336 9.267477 10.807193 18 H 3.197580 5.638061 3.856684 6.767193 8.340915 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928372 0.000000 8 N 7.075082 4.467961 0.000000 9 C 7.452179 4.612344 1.360217 0.000000 10 C 8.832788 5.966050 2.421214 1.404932 0.000000 11 C 9.763515 6.992952 2.811289 2.421877 1.407692 12 C 9.462208 6.886232 2.421211 2.766581 2.424659 13 C 8.164639 5.718430 1.360227 2.342668 2.766589 14 H 10.819369 8.020095 3.897879 3.413630 2.171891 15 H 6.768443 3.857951 2.082444 1.085633 2.178484 16 H 9.268926 6.355667 3.392012 2.160344 1.085452 17 H 10.320958 7.846062 3.392024 3.851358 3.420503 18 H 8.097600 5.930958 2.082443 3.305266 3.851383 11 12 13 14 15 11 C 0.000000 12 C 1.407706 0.000000 13 C 2.421883 1.404923 0.000000 14 H 1.086590 2.171888 3.413624 0.000000 15 H 3.419172 3.851376 3.305275 4.332281 0.000000 16 H 2.179288 3.420513 3.851362 2.524545 2.511232 17 H 2.179286 1.085455 2.160352 2.524510 4.935561 18 H 3.419187 2.178489 1.085633 4.332282 4.160305 16 17 18 16 H 0.000000 17 H 4.339441 0.000000 18 H 4.935563 2.511267 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 -2.097471 0.000507 -0.000741 2 47 0 0.714679 0.000151 -0.000686 3 47 0 -0.687980 -2.436871 -0.173992 4 47 0 2.216193 -2.421270 0.203355 5 47 0 3.551860 -0.000460 0.000979 6 47 0 2.216450 2.420968 -0.202329 7 47 0 -0.687834 2.437419 0.172145 8 7 0 -4.428417 -0.000056 0.000598 9 6 0 -5.120194 1.161749 0.148386 10 6 0 -6.524537 1.201968 0.154520 11 6 0 -7.239705 -0.000917 0.002208 12 6 0 -6.523966 -1.203377 -0.150903 13 6 0 -5.119651 -1.162302 -0.146367 14 1 0 -8.326295 -0.001262 0.002806 15 1 0 -4.526573 2.063565 0.262143 16 1 0 -7.036227 2.151561 0.275580 17 1 0 -7.035238 -2.153275 -0.271352 18 1 0 -4.525590 -2.063741 -0.260807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925331 0.0872086 0.0602587 Leave Link 202 at Wed Jul 16 15:42:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 218 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.4034588083 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 15:42:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 15:42:58 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:43:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 15:43:20 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= -1268.86613074808 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613074808 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=7.81D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86614097825 Delta-E= -0.000010230164 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614097825 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=9.61D-05 DE=-1.02D-05 OVMax= 1.67D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614113670 Delta-E= -0.000000158450 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614113670 IErMin= 3 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.136D+00 0.879D+00 Coeff: -0.152D-01 0.136D+00 0.879D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.69D-05 DE=-1.58D-07 OVMax= 4.72D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614113812 Delta-E= -0.000000001427 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614113812 IErMin= 4 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.377D-01 0.457D+00 0.510D+00 Coeff: -0.495D-02 0.377D-01 0.457D+00 0.510D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.17D-05 DE=-1.43D-09 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614113899 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614113899 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 5.47D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-03-0.117D-01 0.559D-01 0.301D+00 0.654D+00 Coeff: 0.723D-03-0.117D-01 0.559D-01 0.301D+00 0.654D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=3.48D-06 DE=-8.65D-10 OVMax= 7.25D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.86614113913 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614113913 IErMin= 6 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 5.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-03-0.104D-01 0.125D-02 0.157D+00 0.417D+00 0.434D+00 Coeff: 0.831D-03-0.104D-01 0.125D-02 0.157D+00 0.417D+00 0.434D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=1.34D-06 DE=-1.40D-10 OVMax= 3.20D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614113916 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614113916 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.528D-02-0.405D-02 0.705D-01 0.194D+00 0.258D+00 Coeff-Com: 0.487D+00 Coeff: 0.439D-03-0.528D-02-0.405D-02 0.705D-01 0.194D+00 0.258D+00 Coeff: 0.487D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=3.41D-07 DE=-3.46D-11 OVMax= 1.23D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614113916 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.86614113916 IErMin= 8 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.115D-02-0.209D-02 0.119D-01 0.377D-01 0.707D-01 Coeff-Com: 0.261D+00 0.622D+00 Coeff: 0.102D-03-0.115D-02-0.209D-02 0.119D-01 0.377D-01 0.707D-01 Coeff: 0.261D+00 0.622D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=1.24D-07 DE= 5.91D-12 OVMax= 9.98D-07 SCF Done: E(UB+HF-LYP) = -1268.86614114 A.U. after 8 cycles Convg = 0.5455D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692355826D+02 PE=-6.422441737289D+03 EE= 2.702602901758D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:45:50 2008, MaxMem= 1009254400 cpu: 554.6 (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 15:46:12 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 15:46:22 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 15:47:36 2008, MaxMem= 1009254400 cpu: 249.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27679505D+00-2.85741363D-04 1.18111098D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000012946 0.000002286 0.000021535 2 47 0.000012112 0.000007090 -0.000027184 3 47 0.000001327 -0.000000527 0.000007044 4 47 -0.000000752 0.000003952 -0.000014363 5 47 -0.000016886 -0.000011350 0.000005578 6 47 0.000004189 0.000001217 0.000012559 7 47 -0.000009760 -0.000006767 0.000006120 8 7 0.000000921 0.000004945 -0.000011914 9 6 -0.000005708 0.000003754 0.000000809 10 6 0.000000415 -0.000005634 0.000004471 11 6 0.000004631 0.000005002 -0.000000986 12 6 -0.000002039 0.000000623 -0.000004711 13 6 -0.000001098 -0.000004105 0.000003649 14 1 -0.000000291 -0.000001203 -0.000000198 15 1 0.000001511 -0.000000943 0.000000816 16 1 -0.000001129 0.000000026 -0.000002857 17 1 -0.000000183 0.000000437 0.000000198 18 1 -0.000000204 0.000001197 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027184 RMS 0.000007498 Leave Link 716 at Wed Jul 16 15:47:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013243 RMS 0.000003442 Search for a local minimum. Step number 44 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.69D+00 RLast= 7.30D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00099 0.00116 0.00446 0.00571 Eigenvalues --- 0.00961 0.01649 0.01914 0.02035 0.02091 Eigenvalues --- 0.02213 0.02346 0.02471 0.02614 0.03044 Eigenvalues --- 0.03756 0.04369 0.05605 0.06379 0.07089 Eigenvalues --- 0.08064 0.08291 0.08945 0.09249 0.09857 Eigenvalues --- 0.10301 0.11692 0.12900 0.15992 0.16011 Eigenvalues --- 0.16061 0.16369 0.16833 0.21687 0.22070 Eigenvalues --- 0.23000 0.23754 0.31882 0.35020 0.35208 Eigenvalues --- 0.35353 0.36178 0.36592 0.42819 0.43787 Eigenvalues --- 0.47131 0.50340 0.525251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.93593484D-08. Quartic linear search produced a step of 0.18628. Iteration 1 RMS(Cart)= 0.00096232 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31419 -0.00001 -0.00002 -0.00010 -0.00013 5.31407 R2 5.33073 0.00000 -0.00001 -0.00003 -0.00004 5.33070 R3 5.33007 0.00001 0.00003 0.00004 0.00007 5.33014 R4 4.40485 0.00001 -0.00001 0.00007 0.00007 4.40491 R5 5.32372 0.00000 0.00002 0.00018 0.00020 5.32392 R6 5.39796 -0.00001 -0.00003 -0.00018 -0.00021 5.39775 R7 5.36150 0.00001 0.00003 0.00015 0.00018 5.36167 R8 5.39692 0.00001 0.00002 0.00029 0.00031 5.39723 R9 5.32393 0.00000 -0.00005 -0.00022 -0.00027 5.32366 R10 5.53430 -0.00001 -0.00004 -0.00030 -0.00034 5.53396 R11 5.23876 0.00001 0.00001 0.00002 0.00003 5.23879 R12 5.23968 -0.00001 -0.00008 -0.00031 -0.00039 5.23929 R13 5.53382 0.00000 0.00002 0.00002 0.00004 5.53386 R14 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R15 2.57046 0.00000 0.00000 0.00000 0.00000 2.57045 R16 2.65494 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66015 0.00000 0.00000 0.00000 0.00000 2.66016 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66018 0.00000 0.00000 0.00000 0.00000 2.66018 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00000 0.00000 0.00000 0.00000 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 2.09505 0.00000 -0.00001 0.00001 0.00001 2.09506 A2 2.09380 0.00000 0.00002 -0.00015 -0.00013 2.09367 A3 2.09433 0.00000 -0.00002 0.00014 0.00012 2.09445 A4 2.12441 0.00000 0.00000 0.00000 0.00000 2.12441 A5 2.12437 0.00000 0.00002 0.00010 0.00012 2.12450 A6 2.09179 0.00000 0.00000 0.00004 0.00004 2.09183 A7 3.00532 0.00000 0.00002 0.00048 0.00050 3.00583 A8 2.09934 0.00001 0.00001 0.00003 0.00004 2.09938 A9 2.03440 0.00000 -0.00002 -0.00010 -0.00012 2.03428 A10 3.00471 0.00000 0.00001 0.00042 0.00042 3.00514 A11 2.09205 -0.00001 -0.00001 -0.00007 -0.00008 2.09197 A12 2.07484 0.00000 0.00000 0.00001 0.00001 2.07485 A13 2.06352 0.00000 0.00003 0.00023 0.00026 2.06377 A14 2.13638 0.00000 0.00000 0.00002 0.00002 2.13639 A15 2.06371 0.00000 0.00000 0.00000 0.00000 2.06370 A16 2.07484 0.00000 0.00000 0.00014 0.00014 2.07498 A17 2.10416 0.00000 0.00001 0.00003 0.00004 2.10420 A18 2.10403 0.00000 -0.00001 -0.00002 -0.00003 2.10400 A19 2.07499 0.00000 0.00000 -0.00001 -0.00001 2.07498 A20 2.13328 0.00000 0.00000 0.00001 0.00001 2.13329 A21 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A22 2.12038 0.00000 0.00000 -0.00002 -0.00002 2.12036 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09063 0.00000 0.00000 0.00000 0.00000 2.09064 A25 2.11780 0.00000 0.00000 0.00000 0.00000 2.11780 A26 2.07531 0.00000 0.00000 0.00000 0.00000 2.07530 A27 2.10395 0.00000 0.00000 0.00000 0.00000 2.10395 A28 2.10393 0.00000 0.00000 0.00000 0.00000 2.10393 A29 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A30 2.11777 0.00000 0.00000 0.00000 0.00000 2.11777 A31 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A32 2.13328 0.00000 0.00000 0.00001 0.00001 2.13328 A33 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 A34 2.12040 0.00000 0.00000 -0.00002 -0.00002 2.12038 A35 3.14116 0.00000 0.00002 -0.00006 -0.00005 3.14112 A36 3.14121 0.00000 0.00002 -0.00010 -0.00009 3.14112 A37 3.14118 0.00000 0.00003 -0.00009 -0.00006 3.14111 A38 3.14045 0.00000 0.00000 0.00007 0.00007 3.14052 D1 2.93100 0.00000 -0.00042 0.00220 0.00178 2.93278 D2 -0.21015 0.00000 -0.00044 0.00216 0.00172 -0.20843 D3 -0.20933 0.00000 -0.00047 0.00217 0.00170 -0.20763 D4 2.93271 0.00000 -0.00049 0.00213 0.00164 2.93435 D5 0.14701 0.00000 -0.00014 -0.00067 -0.00081 0.14620 D6 -2.99404 0.00000 -0.00008 -0.00060 -0.00068 -2.99472 D7 0.14560 0.00000 0.00009 -0.00036 -0.00028 0.14532 D8 -2.99654 0.00000 0.00003 -0.00044 -0.00041 -2.99694 D9 3.08604 0.00000 -0.00050 0.00159 0.00109 3.08713 D10 -0.05551 0.00000 -0.00052 0.00156 0.00104 -0.05447 D11 -0.05501 0.00000 -0.00045 0.00167 0.00122 -0.05379 D12 3.08662 0.00000 -0.00046 0.00163 0.00117 3.08779 D13 -0.29680 0.00000 0.00012 0.00128 0.00140 -0.29540 D14 0.14639 0.00000 -0.00006 -0.00086 -0.00092 0.14547 D15 0.14607 0.00000 0.00001 -0.00016 -0.00015 0.14592 D16 -0.29596 0.00000 -0.00003 0.00080 0.00078 -0.29518 D17 -3.14144 0.00000 -0.00001 -0.00004 -0.00005 -3.14149 D18 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D19 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D20 -3.14135 0.00000 0.00001 -0.00003 -0.00002 -3.14136 D21 -3.14144 0.00000 0.00002 0.00003 0.00006 -3.14139 D22 0.00023 0.00000 0.00003 0.00002 0.00005 0.00029 D23 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D24 -3.14132 0.00000 0.00002 -0.00001 0.00001 -3.14132 D25 -0.00029 0.00000 -0.00001 0.00000 0.00000 -0.00029 D26 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D27 3.14117 0.00000 -0.00002 0.00003 0.00001 3.14118 D28 -0.00046 0.00000 -0.00001 0.00002 0.00001 -0.00044 D29 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 D30 -3.14143 0.00000 0.00001 0.00001 0.00002 -3.14142 D31 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D32 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D33 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D34 -3.14144 0.00000 0.00000 0.00001 0.00000 -3.14144 D35 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D36 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D37 -0.00031 0.00000 -0.00001 0.00000 0.00000 -0.00031 D38 3.14120 0.00000 -0.00002 0.00002 0.00000 3.14120 D39 3.14127 0.00000 -0.00001 -0.00001 -0.00001 3.14125 D40 -0.00042 0.00000 -0.00002 0.00001 -0.00001 -0.00043 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004035 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-8.971856D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:47:58 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 0.045662 0.010071 0.005423 2 47 0 0.019705 -0.164705 2.811949 3 47 0 1.810281 1.594522 1.532845 4 47 0 2.008745 1.113484 4.414686 5 47 0 -0.005142 -0.342378 5.643547 6 47 0 -1.995534 -1.631151 4.206805 7 47 0 -1.744812 -1.749407 1.291561 8 7 0 0.068790 0.154567 -2.320960 9 6 0 -0.731742 -0.648897 -3.071815 10 6 0 -0.745892 -0.591456 -4.475499 11 6 0 0.096787 0.329109 -5.126693 12 6 0 0.925243 1.160818 -4.349808 13 6 0 0.883133 1.043878 -2.950393 14 1 0 0.107592 0.396605 -6.211132 15 1 0 -1.364319 -1.342311 -2.526269 16 1 0 -1.400536 -1.251720 -5.035587 17 1 0 1.590083 1.884574 -4.810654 18 1 0 1.503881 1.663539 -2.310637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.812083 0.000000 3 Ag 2.820884 2.817295 0.000000 4 Ag 4.951042 2.856364 2.928445 0.000000 5 Ag 5.649358 2.837276 4.893385 2.772251 0.000000 6 Ag 4.950929 2.856094 5.660322 4.859062 2.772512 7 Ag 2.820586 2.817158 4.886590 5.660322 4.893461 8 N 2.330980 5.143063 4.467446 7.074735 7.980338 9 C 3.241602 5.951285 5.718190 8.164799 8.750968 10 C 4.589886 7.339970 6.885690 9.462042 10.149180 11 C 5.142277 7.954360 6.991909 9.762620 10.791634 12 C 4.589763 7.339467 5.964646 8.831341 10.148516 13 C 3.241444 5.950695 4.611099 7.450922 8.750231 14 H 6.228868 9.040950 8.018936 10.818332 11.878225 15 H 3.197881 5.639046 5.931228 8.098478 8.342249 16 H 5.394013 8.048758 7.845682 10.321097 10.808234 17 H 5.393848 8.047963 6.353943 9.266971 10.807145 18 H 3.197577 5.637920 3.856294 6.766640 8.340858 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928394 0.000000 8 N 7.075445 4.468174 0.000000 9 C 7.452536 4.612644 1.360216 0.000000 10 C 8.833174 5.966379 2.421218 1.404930 0.000000 11 C 9.763944 6.993262 2.811297 2.421875 1.407694 12 C 9.462645 6.886483 2.421215 2.766574 2.424656 13 C 8.165046 5.718628 1.360226 2.342658 2.766584 14 H 10.819812 8.020422 3.897887 3.413629 2.171893 15 H 6.768762 3.858280 2.082449 1.085632 2.178471 16 H 9.269293 6.356022 3.392014 2.160343 1.085451 17 H 10.321411 7.846297 3.392025 3.851351 3.420502 18 H 8.098020 5.931108 2.082448 3.305262 3.851378 11 12 13 14 15 11 C 0.000000 12 C 1.407704 0.000000 13 C 2.421883 1.404924 0.000000 14 H 1.086590 2.171889 3.413626 0.000000 15 H 3.419164 3.851369 3.305271 4.332270 0.000000 16 H 2.179288 3.420509 3.851356 2.524546 2.511214 17 H 2.179286 1.085455 2.160352 2.524514 4.935554 18 H 3.419180 2.178479 1.085632 4.332275 4.160312 16 17 18 16 H 0.000000 17 H 4.339440 0.000000 18 H 4.935557 2.511249 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 2.097484 -0.000759 -0.000736 2 47 0 -0.714599 -0.000114 -0.000745 3 47 0 0.688405 2.436885 -0.173274 4 47 0 -2.215812 2.421442 0.202330 5 47 0 -3.551873 0.000733 0.001128 6 47 0 -2.216996 -2.420798 -0.201643 7 47 0 0.687446 -2.437509 0.171754 8 7 0 4.428465 -0.000286 0.000585 9 6 0 5.120243 -1.162294 0.146759 10 6 0 6.524584 -1.202543 0.152760 11 6 0 7.239761 0.000538 0.002032 12 6 0 6.524026 1.203211 -0.149402 13 6 0 5.119710 1.162146 -0.144838 14 1 0 8.326351 0.000866 0.002555 15 1 0 4.526631 -2.064263 0.259340 16 1 0 7.036267 -2.152305 0.272506 17 1 0 7.035299 2.153266 -0.268601 18 1 0 4.525669 2.063756 -0.258019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925375 0.0872087 0.0602571 Leave Link 202 at Wed Jul 16 15:48:08 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 1826.4054896333 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 15:48:20 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 15:48:37 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:48:47 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= 0.7787 Leave Link 401 at Wed Jul 16 15:48:59 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= -1260.76384960577 DIIS: error= 1.96D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1260.76384960577 IErMin= 1 ErrMin= 1.96D-01 ErrMax= 1.96D-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= 0.280 Goal= None Shift= 0.000 Gap= 0.314 Goal= None Shift= 0.000 GapD= 0.280 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.24D-02 MaxDP=1.56D+00 OVMax= 8.19D-01 Cycle 2 Pass 1 IDiag 1: E= -1261.77510721926 Delta-E= -1.011257613487 Rises=F Damp=T DIIS: error= 1.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1261.77510721926 IErMin= 2 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 8.19D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.251D+01 0.351D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.064 Goal= None Shift= 0.000 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=2.34D-02 MaxDP=5.18D-01 DE=-1.01D+00 OVMax= 9.81D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.37455066983 Delta-E= -6.599443450569 Rises=F Damp=F DIIS: error= 5.96D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.37455066983 IErMin= 3 ErrMin= 5.96D-02 ErrMax= 5.96D-02 EMaxC= 1.00D-01 BMatC= 1.45D+00 BMatP= 8.19D+00 IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01 Coeff-Com: -0.253D+00 0.478D+00 0.775D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D+00 0.193D+00 0.909D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.22D-02 MaxDP=5.05D-01 DE=-6.60D+00 OVMax= 9.34D-01 Cycle 4 Pass 1 IDiag 1: E= -1264.85016066518 Delta-E= 3.524390004654 Rises=F Damp=F DIIS: error= 1.04D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.37455066983 IErMin= 3 ErrMin= 5.96D-02 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 6.14D+00 BMatP= 1.45D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.878D+00 0.122D+00 Coeff: 0.000D+00 0.000D+00 0.878D+00 0.122D+00 Gap= 0.061 Goal= None Shift= 0.000 Gap= -0.011 Goal= None Shift= 0.000 RMSDP=8.97D-03 MaxDP=5.16D-01 DE= 3.52D+00 OVMax= 9.95D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.66954579635 Delta-E= -3.819385131173 Rises=F Damp=F DIIS: error= 2.09D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.66954579635 IErMin= 5 ErrMin= 2.09D-02 ErrMax= 2.09D-02 EMaxC= 1.00D-01 BMatC= 4.77D-01 BMatP= 1.45D+00 IDIUse=3 WtCom= 7.91D-01 WtEn= 2.09D-01 Coeff-Com: -0.325D-01 0.406D-01 0.371D+00 0.388D-01 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.264D+00 0.000D+00 0.736D+00 Coeff: -0.257D-01 0.321D-01 0.349D+00 0.307D-01 0.614D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.10D-03 MaxDP=1.13D-01 DE=-3.82D+00 OVMax= 3.45D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.80779992172 Delta-E= -0.138254125375 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.80779992172 IErMin= 6 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 4.77D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: -0.281D-01 0.302D-01 0.178D+00 0.169D-01 0.390D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.223D+00 0.777D+00 Coeff: -0.239D-01 0.258D-01 0.152D+00 0.144D-01 0.365D+00 0.467D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.06D-03 MaxDP=6.39D-02 DE=-1.38D-01 OVMax= 1.90D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.85935374071 Delta-E= -0.051553818982 Rises=F Damp=F DIIS: error= 5.87D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.85935374071 IErMin= 7 ErrMin= 5.87D-03 ErrMax= 5.87D-03 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 Coeff-Com: 0.109D-01-0.146D-01 0.427D-01-0.226D-02 0.157D+00 0.286D+00 Coeff-Com: 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.987D-01 Coeff-En: 0.901D+00 Coeff: 0.103D-01-0.138D-01 0.402D-01-0.213D-02 0.148D+00 0.275D+00 Coeff: 0.542D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.03D-04 MaxDP=1.88D-02 DE=-5.16D-02 OVMax= 5.31D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86540670211 Delta-E= -0.006052961407 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86540670211 IErMin= 8 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: -0.999D-03 0.509D-03 0.854D-03-0.166D-02 0.324D-01 0.997D-01 Coeff-Com: 0.320D+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: 0.836D-01 0.916D+00 Coeff: -0.964D-03 0.492D-03 0.824D-03-0.160D-02 0.313D-01 0.962D-01 Coeff: 0.311D+00 0.562D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.00D-02 DE=-6.05D-03 OVMax= 9.80D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.86602420140 Delta-E= -0.000617499282 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86602420140 IErMin= 9 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 2.57D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.120D-04-0.125D-04-0.318D-02 0.350D-03-0.757D-02 0.598D-02 Coeff-Com: 0.897D-01 0.348D+00 0.567D+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: -0.119D-04-0.123D-04-0.314D-02 0.345D-03-0.746D-02 0.590D-02 Coeff: 0.884D-01 0.345D+00 0.571D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=3.16D-03 DE=-6.17D-04 OVMax= 3.38D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86613340258 Delta-E= -0.000109201182 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86613340258 IErMin=10 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 4.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.943D-04 0.129D-03-0.149D-02 0.293D-03-0.472D-02-0.867D-03 Coeff-Com: 0.277D-01 0.137D+00 0.286D+00 0.556D+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: -0.941D-04 0.129D-03-0.149D-02 0.293D-03-0.471D-02-0.865D-03 Coeff: 0.277D-01 0.137D+00 0.286D+00 0.557D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=6.23D-04 DE=-1.09D-04 OVMax= 1.98D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.86613935217 Delta-E= -0.000005949591 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86613935217 IErMin=11 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.579D-05-0.349D-03 0.679D-04-0.119D-02-0.229D-02 Coeff-Com: -0.561D-02-0.737D-02 0.322D-01 0.323D+00 0.662D+00 Coeff: 0.226D-04-0.579D-05-0.349D-03 0.679D-04-0.119D-02-0.229D-02 Coeff: -0.561D-02-0.737D-02 0.322D-01 0.323D+00 0.662D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.80D-04 DE=-5.95D-06 OVMax= 9.12D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86614096280 Delta-E= -0.000001610630 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86614096280 IErMin=12 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-04-0.358D-04 0.674D-04 0.101D-04 0.223D-03-0.804D-03 Coeff-Com: -0.550D-02-0.209D-01-0.296D-01 0.243D-01 0.179D+00 0.853D+00 Coeff: 0.333D-04-0.358D-04 0.674D-04 0.101D-04 0.223D-03-0.804D-03 Coeff: -0.550D-02-0.209D-01-0.296D-01 0.243D-01 0.179D+00 0.853D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.18D-04 DE=-1.61D-06 OVMax= 4.88D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86614112794 Delta-E= -0.000000165145 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86614112794 IErMin=13 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.136D-05 0.798D-04-0.617D-05 0.306D-03-0.753D-04 Coeff-Com: -0.234D-02-0.998D-02-0.206D-01-0.293D-01 0.321D-02 0.447D+00 Coeff-Com: 0.612D+00 Coeff: -0.123D-05 0.136D-05 0.798D-04-0.617D-05 0.306D-03-0.753D-04 Coeff: -0.234D-02-0.998D-02-0.206D-01-0.293D-01 0.321D-02 0.447D+00 Coeff: 0.612D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.82D-05 DE=-1.65D-07 OVMax= 1.78D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.86614115484 Delta-E= -0.000000026901 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86614115484 IErMin=14 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 6.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.221D-05 0.288D-04-0.549D-05 0.106D-03 0.622D-04 Coeff-Com: -0.333D-03-0.161D-02-0.539D-02-0.143D-01-0.199D-01 0.883D-01 Coeff-Com: 0.298D+00 0.655D+00 Coeff: -0.238D-05 0.221D-05 0.288D-04-0.549D-05 0.106D-03 0.622D-04 Coeff: -0.333D-03-0.161D-02-0.539D-02-0.143D-01-0.199D-01 0.883D-01 Coeff: 0.298D+00 0.655D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=1.62D-05 DE=-2.69D-08 OVMax= 5.99D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86614115788 Delta-E= -0.000000003038 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86614115788 IErMin=15 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 7.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-05 0.131D-05 0.629D-05-0.271D-05 0.155D-04 0.292D-04 Coeff-Com: 0.122D-03 0.236D-03-0.284D-03-0.357D-02-0.762D-02-0.666D-02 Coeff-Com: 0.532D-01 0.275D+00 0.690D+00 Coeff: -0.137D-05 0.131D-05 0.629D-05-0.271D-05 0.155D-04 0.292D-04 Coeff: 0.122D-03 0.236D-03-0.284D-03-0.357D-02-0.762D-02-0.666D-02 Coeff: 0.532D-01 0.275D+00 0.690D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=7.57D-06 DE=-3.04D-09 OVMax= 2.88D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86614115834 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86614115834 IErMin=16 ErrMin= 5.15D-07 ErrMax= 5.15D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.134D-05-0.699D-06-0.655D-06-0.101D-04 0.515D-05 Coeff-Com: 0.771D-04 0.338D-03 0.802D-03 0.103D-02 0.160D-02-0.171D-01 Coeff-Com: -0.319D-01-0.109D-01 0.239D+00 0.817D+00 Coeff: -0.117D-05 0.134D-05-0.699D-06-0.655D-06-0.101D-04 0.515D-05 Coeff: 0.771D-04 0.338D-03 0.802D-03 0.103D-02 0.160D-02-0.171D-01 Coeff: -0.319D-01-0.109D-01 0.239D+00 0.817D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.26D-06 DE=-4.60D-10 OVMax= 1.43D-05 Cycle 17 Pass 1 IDiag 1: E= -1268.86614115848 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614115848 IErMin=17 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-06-0.209D-06-0.648D-06 0.774D-08-0.435D-05-0.197D-05 Coeff-Com: -0.395D-05 0.338D-04 0.189D-03 0.811D-03 0.154D-02-0.342D-02 Coeff-Com: -0.147D-01-0.441D-01-0.207D-01 0.262D+00 0.818D+00 Coeff: 0.198D-06-0.209D-06-0.648D-06 0.774D-08-0.435D-05-0.197D-05 Coeff: -0.395D-05 0.338D-04 0.189D-03 0.811D-03 0.154D-02-0.342D-02 Coeff: -0.147D-01-0.441D-01-0.207D-01 0.262D+00 0.818D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.09D-06 DE=-1.37D-10 OVMax= 4.21D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86614115848 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1268.86614115848 IErMin=18 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-06-0.122D-06-0.357D-06 0.165D-06-0.157D-05-0.216D-05 Coeff-Com: -0.125D-04-0.221D-04 0.498D-05 0.336D-03 0.567D-03 0.230D-03 Coeff-Com: -0.433D-02-0.239D-01-0.424D-01 0.462D-01 0.500D+00 0.523D+00 Coeff: 0.120D-06-0.122D-06-0.357D-06 0.165D-06-0.157D-05-0.216D-05 Coeff: -0.125D-04-0.221D-04 0.498D-05 0.336D-03 0.567D-03 0.230D-03 Coeff: -0.433D-02-0.239D-01-0.424D-01 0.462D-01 0.500D+00 0.523D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=5.84D-07 DE= 9.09D-13 OVMax= 1.77D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86614115849 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.86614115849 IErMin=19 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 6.85D-13 BMatP= 5.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-07-0.718D-08-0.122D-06 0.107D-06-0.702D-07-0.663D-06 Coeff-Com: -0.509D-05-0.139D-04-0.228D-04 0.203D-04-0.124D-04 0.614D-03 Coeff-Com: 0.313D-03-0.368D-02-0.181D-01-0.191D-01 0.102D+00 0.242D+00 Coeff-Com: 0.696D+00 Coeff: 0.110D-07-0.718D-08-0.122D-06 0.107D-06-0.702D-07-0.663D-06 Coeff: -0.509D-05-0.139D-04-0.228D-04 0.203D-04-0.124D-04 0.614D-03 Coeff: 0.313D-03-0.368D-02-0.181D-01-0.191D-01 0.102D+00 0.242D+00 Coeff: 0.696D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=3.21D-07 DE=-1.55D-11 OVMax= 8.19D-07 SCF Done: E(UB+HF-LYP) = -1268.86614116 A.U. after 19 cycles Convg = 0.7961D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692480766D+02 PE=-6.422445607156D+03 EE= 2.702604728287D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:53:48 2008, MaxMem= 1009254400 cpu: 1108.6 (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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:54:10 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 15:54:21 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 15:55:34 2008, MaxMem= 1009254400 cpu: 248.8 (Enter /share/apps//g03/l716.exe) Dipole = 3.27686661D+00 1.94240351D-06 1.16947503D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000010299 -0.000000615 0.000015061 2 47 0.000012634 0.000006836 -0.000019071 3 47 0.000000796 0.000000280 0.000005130 4 47 0.000001524 0.000003932 -0.000008316 5 47 -0.000008675 -0.000004867 0.000007693 6 47 -0.000001925 -0.000002735 0.000005391 7 47 -0.000011457 -0.000007237 0.000001879 8 7 0.000001169 0.000005415 -0.000009007 9 6 -0.000008139 0.000000542 0.000001632 10 6 0.000001764 -0.000002912 0.000002750 11 6 0.000003376 0.000004284 -0.000000741 12 6 -0.000002291 0.000000194 -0.000004431 13 6 0.000001715 -0.000002076 0.000001606 14 1 0.000000120 -0.000001475 -0.000000193 15 1 0.000001734 -0.000001154 0.000002227 16 1 -0.000001527 -0.000000387 -0.000002907 17 1 -0.000000023 0.000000149 0.000000202 18 1 -0.000001093 0.000001827 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019071 RMS 0.000005605 Leave Link 716 at Wed Jul 16 15:55:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009647 RMS 0.000002660 Search for a local minimum. Step number 45 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 2.16D+00 RLast= 4.78D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00094 0.00133 0.00436 0.00582 Eigenvalues --- 0.00956 0.01599 0.01840 0.02022 0.02093 Eigenvalues --- 0.02214 0.02301 0.02449 0.02521 0.02972 Eigenvalues --- 0.03206 0.03861 0.05684 0.06198 0.07128 Eigenvalues --- 0.07754 0.08388 0.08820 0.09211 0.09955 Eigenvalues --- 0.10183 0.11690 0.12972 0.15992 0.16012 Eigenvalues --- 0.16056 0.16442 0.16829 0.21705 0.22065 Eigenvalues --- 0.23028 0.23946 0.31896 0.35019 0.35221 Eigenvalues --- 0.35354 0.36180 0.36631 0.42822 0.43790 Eigenvalues --- 0.47077 0.50295 0.525311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.24686286D-08. Quartic linear search produced a step of 0.20709. Iteration 1 RMS(Cart)= 0.00158789 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31407 -0.00001 -0.00003 -0.00023 -0.00026 5.31381 R2 5.33070 0.00000 -0.00001 -0.00001 -0.00001 5.33068 R3 5.33014 0.00001 0.00001 0.00031 0.00032 5.33046 R4 4.40491 0.00001 0.00001 0.00011 0.00012 4.40504 R5 5.32392 0.00000 0.00004 -0.00005 -0.00001 5.32391 R6 5.39775 0.00000 -0.00004 -0.00007 -0.00011 5.39763 R7 5.36167 0.00001 0.00004 0.00010 0.00014 5.36181 R8 5.39723 0.00001 0.00006 0.00026 0.00032 5.39756 R9 5.32366 0.00000 -0.00006 -0.00002 -0.00008 5.32358 R10 5.53396 0.00000 -0.00007 -0.00018 -0.00025 5.53371 R11 5.23879 0.00001 0.00001 0.00023 0.00024 5.23903 R12 5.23929 0.00000 -0.00008 -0.00028 -0.00036 5.23893 R13 5.53386 0.00000 0.00001 -0.00002 -0.00001 5.53385 R14 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R15 2.57045 0.00000 0.00000 -0.00001 -0.00001 2.57045 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66016 0.00000 0.00000 0.00001 0.00001 2.66017 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66018 0.00000 0.00000 0.00000 0.00000 2.66017 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65492 0.00000 0.00000 0.00001 0.00001 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 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A2 2.09367 0.00000 -0.00003 0.00016 0.00014 2.09381 A3 2.09445 0.00000 0.00002 -0.00017 -0.00014 2.09431 A4 2.12441 0.00000 0.00000 -0.00001 -0.00001 2.12439 A5 2.12450 0.00000 0.00003 0.00006 0.00009 2.12458 A6 2.09183 0.00000 0.00001 -0.00001 0.00000 2.09183 A7 3.00583 0.00000 0.00010 -0.00019 -0.00009 3.00574 A8 2.09938 0.00000 0.00001 0.00012 0.00013 2.09952 A9 2.03428 0.00000 -0.00003 -0.00005 -0.00007 2.03421 A10 3.00514 0.00000 0.00009 0.00005 0.00014 3.00527 A11 2.09197 0.00000 -0.00002 -0.00011 -0.00013 2.09184 A12 2.07485 0.00000 0.00000 -0.00005 -0.00005 2.07481 A13 2.06377 0.00000 0.00005 -0.00001 0.00004 2.06382 A14 2.13639 0.00000 0.00000 0.00002 0.00003 2.13642 A15 2.06370 0.00000 0.00000 0.00001 0.00001 2.06371 A16 2.07498 0.00000 0.00003 -0.00002 0.00001 2.07499 A17 2.10420 -0.00001 0.00001 -0.00004 -0.00004 2.10416 A18 2.10400 0.00000 -0.00001 0.00004 0.00003 2.10403 A19 2.07498 0.00000 0.00000 0.00001 0.00001 2.07499 A20 2.13329 0.00000 0.00000 0.00000 0.00000 2.13329 A21 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 A22 2.12036 0.00000 0.00000 0.00001 0.00001 2.12037 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09064 0.00000 0.00000 0.00002 0.00002 2.09065 A25 2.11780 0.00000 0.00000 -0.00001 -0.00001 2.11778 A26 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A27 2.10395 0.00000 0.00000 -0.00001 -0.00001 2.10394 A28 2.10393 0.00000 0.00000 0.00001 0.00001 2.10394 A29 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A30 2.11777 0.00000 0.00000 0.00001 0.00001 2.11778 A31 2.09066 0.00000 0.00000 0.00000 0.00000 2.09065 A32 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A34 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A35 3.14112 0.00000 -0.00001 0.00008 0.00007 3.14119 A36 3.14112 0.00000 -0.00002 0.00005 0.00004 3.14116 A37 3.14111 0.00000 -0.00001 0.00019 0.00018 3.14129 A38 3.14052 0.00000 0.00002 0.00013 0.00015 3.14067 D1 2.93278 0.00000 0.00037 -0.00267 -0.00231 2.93047 D2 -0.20843 0.00000 0.00036 -0.00274 -0.00239 -0.21082 D3 -0.20763 0.00000 0.00035 -0.00279 -0.00244 -0.21006 D4 2.93435 0.00000 0.00034 -0.00286 -0.00252 2.93183 D5 0.14620 0.00000 -0.00017 0.00034 0.00017 0.14638 D6 -2.99472 0.00000 -0.00014 0.00002 -0.00012 -2.99484 D7 0.14532 0.00000 -0.00006 -0.00023 -0.00028 0.14504 D8 -2.99694 0.00000 -0.00008 0.00010 0.00002 -2.99693 D9 3.08713 0.00000 0.00023 -0.00254 -0.00231 3.08482 D10 -0.05447 0.00000 0.00022 -0.00254 -0.00233 -0.05680 D11 -0.05379 0.00000 0.00025 -0.00287 -0.00261 -0.05640 D12 3.08779 0.00000 0.00024 -0.00287 -0.00263 3.08517 D13 -0.29540 0.00000 0.00029 -0.00035 -0.00006 -0.29546 D14 0.14547 0.00000 -0.00019 0.00026 0.00007 0.14555 D15 0.14592 0.00000 -0.00003 -0.00013 -0.00016 0.14576 D16 -0.29518 0.00000 0.00016 0.00012 0.00028 -0.29490 D17 -3.14149 0.00000 -0.00001 0.00006 0.00005 -3.14144 D18 0.00022 0.00000 -0.00001 0.00004 0.00003 0.00025 D19 0.00011 0.00000 0.00000 0.00006 0.00006 0.00017 D20 -3.14136 0.00000 0.00000 0.00005 0.00004 -3.14132 D21 -3.14139 0.00000 0.00001 -0.00001 0.00001 -3.14138 D22 0.00029 0.00000 0.00001 0.00003 0.00004 0.00032 D23 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D24 -3.14132 0.00000 0.00000 0.00002 0.00002 -3.14129 D25 -0.00029 0.00000 0.00000 -0.00006 -0.00007 -0.00036 D26 3.14127 0.00000 0.00000 -0.00002 -0.00002 3.14125 D27 3.14118 0.00000 0.00000 -0.00005 -0.00005 3.14114 D28 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00045 D29 0.00016 0.00000 0.00000 0.00001 0.00001 0.00018 D30 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D31 -3.14139 0.00000 0.00000 -0.00003 -0.00003 -3.14142 D32 0.00021 0.00000 0.00000 -0.00004 -0.00003 0.00018 D33 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D34 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D35 -3.14148 0.00000 0.00000 0.00004 0.00004 -3.14144 D36 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D37 -0.00031 0.00000 0.00000 -0.00004 -0.00004 -0.00035 D38 3.14120 0.00000 0.00000 -0.00007 -0.00007 3.14112 D39 3.14125 0.00000 0.00000 -0.00001 -0.00001 3.14124 D40 -0.00043 0.00000 0.00000 -0.00004 -0.00004 -0.00047 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004679 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-9.903355D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 15:55:56 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 0.046045 0.010109 0.005477 2 47 0 0.019814 -0.164784 2.811855 3 47 0 1.812493 1.592446 1.532962 4 47 0 2.010259 1.111008 4.414649 5 47 0 -0.005504 -0.342489 5.643519 6 47 0 -1.997287 -1.628830 4.206890 7 47 0 -1.746903 -1.747115 1.291627 8 7 0 0.068961 0.154618 -2.320973 9 6 0 -0.730623 -0.649845 -3.071768 10 6 0 -0.744856 -0.592508 -4.475455 11 6 0 0.096669 0.329078 -5.126712 12 6 0 0.924099 1.161859 -4.349885 13 6 0 0.882187 1.044906 -2.950461 14 1 0 0.107370 0.396522 -6.211155 15 1 0 -1.362353 -1.343986 -2.526164 16 1 0 -1.398700 -1.253593 -5.035512 17 1 0 1.588028 1.886423 -4.810774 18 1 0 1.502224 1.665325 -2.310749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811945 0.000000 3 Ag 2.820876 2.817290 0.000000 4 Ag 4.950850 2.856303 2.928313 0.000000 5 Ag 5.649293 2.837348 4.893441 2.772378 0.000000 6 Ag 4.951081 2.856265 5.660471 4.859044 2.772323 7 Ag 2.820758 2.817118 4.886738 5.660247 4.893303 8 N 2.331046 5.142991 4.467669 7.074738 7.980338 9 C 3.241633 5.951089 5.718290 8.164525 8.750800 10 C 4.589925 7.339792 6.885864 9.461848 10.149029 11 C 5.142341 7.954285 6.992239 9.762725 10.791632 12 C 4.589846 7.339498 5.965110 8.831726 10.148663 13 C 3.241529 5.950742 4.611546 7.451293 8.750392 14 H 6.228931 9.040876 8.019290 10.818465 11.878223 15 H 3.197868 5.638736 5.931170 8.097925 8.341927 16 H 5.394052 8.048531 7.845798 10.320750 10.807998 17 H 5.393935 8.048057 6.354509 9.267576 10.807388 18 H 3.197672 5.638077 3.856902 6.767300 8.341160 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928386 0.000000 8 N 7.075526 4.468202 0.000000 9 C 7.452632 4.612596 1.360217 0.000000 10 C 8.833214 5.966276 2.421216 1.404929 0.000000 11 C 9.763923 6.993169 2.811295 2.421879 1.407701 12 C 9.462603 6.886439 2.421214 2.766579 2.424661 13 C 8.165042 5.718636 1.360222 2.342659 2.766585 14 H 10.819764 8.020301 3.897885 3.413629 2.171894 15 H 6.768921 3.858227 2.082445 1.085633 2.178476 16 H 9.269364 6.355902 3.392022 2.160354 1.085454 17 H 10.321325 7.846251 3.392023 3.851355 3.420509 18 H 8.098004 5.931162 2.082446 3.305264 3.851380 11 12 13 14 15 11 C 0.000000 12 C 1.407701 0.000000 13 C 2.421882 1.404928 0.000000 14 H 1.086590 2.171891 3.413629 0.000000 15 H 3.419173 3.851374 3.305267 4.332276 0.000000 16 H 2.179288 3.420510 3.851360 2.524532 2.511239 17 H 2.179287 1.085455 2.160353 2.524524 4.935558 18 H 3.419179 2.178482 1.085633 4.332279 4.160308 16 17 18 16 H 0.000000 17 H 4.339441 0.000000 18 H 4.935562 2.511249 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 2.097456 -0.000540 -0.000563 2 47 0 -0.714489 -0.000046 -0.000611 3 47 0 0.688319 2.437069 -0.173008 4 47 0 -2.215771 2.421390 0.202529 5 47 0 -3.551836 0.000563 0.001025 6 47 0 -2.217059 -2.420799 -0.201831 7 47 0 0.687403 -2.437520 0.171353 8 7 0 4.428502 -0.000339 0.000584 9 6 0 5.120111 -1.162113 0.149412 10 6 0 6.524445 -1.202555 0.155468 11 6 0 7.239796 0.000069 0.001872 12 6 0 6.524235 1.202485 -0.152368 13 6 0 5.119909 1.161641 -0.147603 14 1 0 8.326386 0.000228 0.002355 15 1 0 4.526360 -2.063725 0.264101 16 1 0 7.036008 -2.152104 0.277404 17 1 0 7.035639 2.152184 -0.273831 18 1 0 4.525995 2.063080 -0.262814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925325 0.0872086 0.0602572 Leave Link 202 at Wed Jul 16 15:56:07 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 1826.4003790391 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 15:56:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 15:56:34 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 15:56:45 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= 0.7574 Leave Link 401 at Wed Jul 16 15:56:57 2008, MaxMem= 1009254400 cpu: 3.2 (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= -1268.86613139904 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613139904 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-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=1.92D-05 MaxDP=7.52D-04 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.86614102650 Delta-E= -0.000009627458 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614102650 IErMin= 2 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=9.19D-05 DE=-9.63D-06 OVMax= 1.62D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614117554 Delta-E= -0.000000149043 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614117554 IErMin= 3 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.138D+00 0.877D+00 Coeff: -0.153D-01 0.138D+00 0.877D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.49D-05 DE=-1.49D-07 OVMax= 3.35D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614117705 Delta-E= -0.000000001508 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614117705 IErMin= 4 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.341D-01 0.435D+00 0.536D+00 Coeff: -0.457D-02 0.341D-01 0.435D+00 0.536D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=7.59D-06 DE=-1.51D-09 OVMax= 1.37D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614117775 Delta-E= -0.000000000705 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614117775 IErMin= 5 ErrMin= 9.95D-07 ErrMax= 9.95D-07 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-03-0.123D-01 0.466D-01 0.299D+00 0.666D+00 Coeff: 0.800D-03-0.123D-01 0.466D-01 0.299D+00 0.666D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=2.98D-06 DE=-7.05D-10 OVMax= 4.95D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.86614117785 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614117785 IErMin= 6 ErrMin= 5.28D-07 ErrMax= 5.28D-07 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-03-0.102D-01-0.533D-03 0.155D+00 0.426D+00 0.429D+00 Coeff: 0.820D-03-0.102D-01-0.533D-03 0.155D+00 0.426D+00 0.429D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.34D-06 DE=-1.01D-10 OVMax= 2.98D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614117788 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614117788 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.468D-02-0.381D-02 0.630D-01 0.181D+00 0.245D+00 Coeff-Com: 0.519D+00 Coeff: 0.390D-03-0.468D-02-0.381D-02 0.630D-01 0.181D+00 0.245D+00 Coeff: 0.519D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.04D-07 DE=-2.68D-11 OVMax= 1.65D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614117787 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.86614117788 IErMin= 8 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 4.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-04-0.101D-02-0.198D-02 0.102D-01 0.338D-01 0.750D-01 Coeff-Com: 0.318D+00 0.566D+00 Coeff: 0.907D-04-0.101D-02-0.198D-02 0.102D-01 0.338D-01 0.750D-01 Coeff: 0.318D+00 0.566D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.64D-07 DE= 8.64D-12 OVMax= 1.28D-06 SCF Done: E(UB+HF-LYP) = -1268.86614118 A.U. after 8 cycles Convg = 0.6224D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692241531D+02 PE=-6.422435349961D+03 EE= 2.702599605591D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 15:59:27 2008, MaxMem= 1009254400 cpu: 553.4 (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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 15:59:48 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 15:59:59 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 16:01:13 2008, MaxMem= 1009254400 cpu: 251.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.27695236D+00-1.62335273D-04 1.07247636D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004342 -0.000002584 0.000008274 2 47 0.000007549 0.000003287 -0.000007682 3 47 0.000000341 0.000001102 0.000000569 4 47 -0.000001405 0.000000635 -0.000000938 5 47 0.000002634 0.000002841 0.000007266 6 47 -0.000004957 -0.000004307 -0.000001986 7 47 -0.000006145 -0.000004146 -0.000002018 8 7 -0.000000837 0.000005200 -0.000005775 9 6 -0.000004282 -0.000002791 0.000001997 10 6 0.000001716 0.000001910 -0.000001004 11 6 -0.000000260 0.000000129 0.000000728 12 6 -0.000000686 0.000000067 -0.000001847 13 6 0.000002645 -0.000001414 0.000000691 14 1 0.000000210 -0.000000541 -0.000000169 15 1 0.000000867 0.000000118 0.000001607 16 1 -0.000000472 -0.000000519 -0.000000742 17 1 -0.000000071 0.000000055 -0.000000123 18 1 -0.000001188 0.000000960 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008274 RMS 0.000003106 Leave Link 716 at Wed Jul 16 16:01:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005088 RMS 0.000001529 Search for a local minimum. Step number 46 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 1.96D+00 RLast= 6.99D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00096 0.00127 0.00414 0.00605 Eigenvalues --- 0.00971 0.01561 0.01798 0.02014 0.02096 Eigenvalues --- 0.02190 0.02221 0.02374 0.02494 0.02876 Eigenvalues --- 0.03102 0.03794 0.05565 0.06057 0.06986 Eigenvalues --- 0.07652 0.08371 0.08813 0.09210 0.09946 Eigenvalues --- 0.10152 0.11709 0.12941 0.15992 0.16013 Eigenvalues --- 0.16051 0.16349 0.16892 0.21704 0.22059 Eigenvalues --- 0.22888 0.23894 0.31878 0.35020 0.35211 Eigenvalues --- 0.35354 0.36184 0.36622 0.42822 0.43763 Eigenvalues --- 0.47097 0.50253 0.524641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.02612. Iteration 1 RMS(Cart)= 0.00075620 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31381 0.00000 0.00001 -0.00008 -0.00007 5.31373 R2 5.33068 0.00000 0.00000 0.00001 0.00001 5.33069 R3 5.33046 0.00000 -0.00001 0.00005 0.00005 5.33051 R4 4.40504 0.00000 0.00000 0.00009 0.00008 4.40512 R5 5.32391 0.00000 0.00000 0.00006 0.00006 5.32397 R6 5.39763 0.00000 0.00000 -0.00006 -0.00006 5.39757 R7 5.36181 0.00000 0.00000 0.00008 0.00008 5.36189 R8 5.39756 0.00000 -0.00001 0.00024 0.00023 5.39779 R9 5.32358 0.00001 0.00000 0.00000 0.00000 5.32358 R10 5.53371 0.00000 0.00001 -0.00012 -0.00011 5.53360 R11 5.23903 0.00000 -0.00001 0.00003 0.00002 5.23906 R12 5.23893 0.00000 0.00001 -0.00004 -0.00003 5.23890 R13 5.53385 0.00000 0.00000 -0.00005 -0.00005 5.53379 R14 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R15 2.57045 0.00000 0.00000 0.00000 0.00000 2.57044 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65493 0.00000 0.00000 0.00001 0.00001 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 2.09506 0.00000 0.00000 0.00002 0.00002 2.09509 A2 2.09381 0.00000 0.00000 -0.00011 -0.00012 2.09370 A3 2.09431 0.00000 0.00000 0.00009 0.00009 2.09440 A4 2.12439 0.00000 0.00000 0.00000 0.00000 2.12440 A5 2.12458 0.00000 0.00000 0.00003 0.00003 2.12462 A6 2.09183 0.00000 0.00000 0.00001 0.00001 2.09185 A7 3.00574 0.00000 0.00000 0.00018 0.00018 3.00591 A8 2.09952 0.00000 0.00000 0.00002 0.00002 2.09954 A9 2.03421 0.00000 0.00000 -0.00004 -0.00003 2.03417 A10 3.00527 0.00000 0.00000 0.00032 0.00031 3.00558 A11 2.09184 0.00000 0.00000 -0.00004 -0.00004 2.09180 A12 2.07481 0.00000 0.00000 -0.00001 -0.00001 2.07480 A13 2.06382 0.00000 0.00000 0.00009 0.00009 2.06390 A14 2.13642 0.00000 0.00000 0.00002 0.00002 2.13644 A15 2.06371 0.00000 0.00000 0.00002 0.00002 2.06373 A16 2.07499 0.00000 0.00000 0.00008 0.00008 2.07507 A17 2.10416 0.00000 0.00000 -0.00002 -0.00002 2.10414 A18 2.10403 0.00000 0.00000 0.00002 0.00002 2.10405 A19 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 A20 2.13329 0.00000 0.00000 0.00000 0.00000 2.13329 A21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 A22 2.12037 0.00000 0.00000 0.00001 0.00001 2.12037 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09065 0.00000 0.00000 0.00001 0.00001 2.09066 A25 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A26 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A27 2.10394 0.00000 0.00000 -0.00001 -0.00001 2.10394 A28 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A29 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A32 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A34 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A35 3.14119 0.00000 0.00000 -0.00004 -0.00004 3.14114 A36 3.14116 0.00000 0.00000 -0.00007 -0.00007 3.14109 A37 3.14129 0.00000 0.00000 -0.00008 -0.00009 3.14120 A38 3.14067 0.00000 0.00000 0.00011 0.00010 3.14078 D1 2.93047 0.00000 0.00006 0.00123 0.00129 2.93176 D2 -0.21082 0.00000 0.00006 0.00123 0.00130 -0.20952 D3 -0.21006 0.00000 0.00006 0.00123 0.00129 -0.20877 D4 2.93183 0.00000 0.00007 0.00124 0.00130 2.93313 D5 0.14638 0.00000 0.00000 0.00002 0.00002 0.14639 D6 -2.99484 0.00000 0.00000 -0.00022 -0.00022 -2.99506 D7 0.14504 0.00000 0.00001 -0.00058 -0.00057 0.14447 D8 -2.99693 0.00000 0.00000 -0.00034 -0.00034 -2.99727 D9 3.08482 0.00000 0.00006 0.00104 0.00110 3.08591 D10 -0.05680 0.00000 0.00006 0.00107 0.00113 -0.05567 D11 -0.05640 0.00000 0.00007 0.00079 0.00086 -0.05554 D12 3.08517 0.00000 0.00007 0.00082 0.00089 3.08606 D13 -0.29546 0.00000 0.00000 0.00045 0.00045 -0.29501 D14 0.14555 0.00000 0.00000 -0.00033 -0.00033 0.14521 D15 0.14576 0.00000 0.00000 -0.00022 -0.00022 0.14554 D16 -0.29490 0.00000 -0.00001 0.00070 0.00069 -0.29421 D17 -3.14144 0.00000 0.00000 0.00004 0.00003 -3.14141 D18 0.00025 0.00000 0.00000 0.00000 0.00000 0.00024 D19 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D20 -3.14132 0.00000 0.00000 -0.00003 -0.00003 -3.14135 D21 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D22 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00026 D23 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00017 D24 -3.14129 0.00000 0.00000 -0.00004 -0.00004 -3.14133 D25 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D26 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D27 3.14114 0.00000 0.00000 0.00004 0.00004 3.14118 D28 -0.00045 0.00000 0.00000 0.00005 0.00005 -0.00040 D29 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D30 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D31 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D32 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D33 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D34 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D35 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14144 D36 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D37 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D38 3.14112 0.00000 0.00000 0.00003 0.00004 3.14116 D39 3.14124 0.00000 0.00000 0.00001 0.00001 3.14125 D40 -0.00047 0.00000 0.00000 0.00003 0.00004 -0.00043 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-4.233023D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 16:01:35 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 0.045973 0.009975 0.005496 2 47 0 0.019811 -0.164791 2.811843 3 47 0 1.811616 1.593326 1.532870 4 47 0 2.009302 1.112470 4.414599 5 47 0 -0.005314 -0.342576 5.643546 6 47 0 -1.996283 -1.630294 4.207050 7 47 0 -1.746418 -1.747787 1.291738 8 7 0 0.068936 0.154597 -2.320991 9 6 0 -0.731120 -0.649391 -3.071796 10 6 0 -0.745328 -0.592017 -4.475481 11 6 0 0.096730 0.329095 -5.126725 12 6 0 0.924642 1.161385 -4.349889 13 6 0 0.882666 1.044432 -2.950464 14 1 0 0.107467 0.396542 -6.211167 15 1 0 -1.363219 -1.343201 -2.526197 16 1 0 -1.399561 -1.252704 -5.035555 17 1 0 1.588986 1.885575 -4.810767 18 1 0 1.503039 1.664506 -2.310741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811906 0.000000 3 Ag 2.820880 2.817323 0.000000 4 Ag 4.950792 2.856273 2.928253 0.000000 5 Ag 5.649295 2.837389 4.893527 2.772390 0.000000 6 Ag 4.951197 2.856386 5.660659 4.859069 2.772309 7 Ag 2.820782 2.817119 4.886797 5.660279 4.893290 8 N 2.331091 5.142996 4.467563 7.074653 7.980385 9 C 3.241660 5.951130 5.718237 8.164568 8.750892 10 C 4.589957 7.339826 6.885780 9.461859 10.149115 11 C 5.142384 7.954289 6.992090 9.762606 10.791677 12 C 4.589900 7.339474 5.964910 8.831485 10.148668 13 C 3.241582 5.950708 4.611346 7.451046 8.750389 14 H 6.228974 9.040880 8.019135 10.818338 11.878268 15 H 3.197871 5.638803 5.931172 8.098079 8.342054 16 H 5.394082 8.048592 7.845747 10.320843 10.808120 17 H 5.393993 8.048013 6.354267 9.267241 10.807364 18 H 3.197729 5.638011 3.856635 6.766923 8.341115 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928358 0.000000 8 N 7.075753 4.468376 0.000000 9 C 7.452812 4.612779 1.360219 0.000000 10 C 8.833416 5.966473 2.421216 1.404929 0.000000 11 C 9.764183 6.993376 2.811293 2.421881 1.407703 12 C 9.462900 6.886639 2.421215 2.766582 2.424663 13 C 8.165324 5.718816 1.360220 2.342662 2.766588 14 H 10.820032 8.020513 3.897883 3.413628 2.171893 15 H 6.769033 3.858389 2.082445 1.085633 2.178479 16 H 9.269541 6.356104 3.392025 2.160358 1.085454 17 H 10.321653 7.846452 3.392023 3.851359 3.420512 18 H 8.098307 5.931321 2.082446 3.305267 3.851383 11 12 13 14 15 11 C 0.000000 12 C 1.407700 0.000000 13 C 2.421883 1.404931 0.000000 14 H 1.086591 2.171892 3.413632 0.000000 15 H 3.419177 3.851378 3.305268 4.332278 0.000000 16 H 2.179285 3.420508 3.851363 2.524522 2.511252 17 H 2.179286 1.085455 2.160356 2.524527 4.935562 18 H 3.419180 2.178485 1.085633 4.332283 4.160308 16 17 18 16 H 0.000000 17 H 4.339439 0.000000 18 H 4.935565 2.511252 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 -2.097447 -0.000705 0.000462 2 47 0 0.714458 -0.000014 0.000600 3 47 0 -0.688537 2.437037 0.172946 4 47 0 2.215565 2.421537 -0.202042 5 47 0 3.551847 0.000762 -0.001181 6 47 0 2.217335 -2.420758 0.201344 7 47 0 -0.687214 -2.437646 -0.170931 8 7 0 -4.428538 -0.000456 -0.000659 9 6 0 -5.120152 -1.162389 -0.148227 10 6 0 -6.524486 -1.202825 -0.154267 11 6 0 -7.239830 -0.000025 -0.002010 12 6 0 -6.524264 1.202553 0.150930 13 6 0 -5.119936 1.161691 0.146245 14 1 0 -8.326421 0.000140 -0.002527 15 1 0 -4.526402 -2.064125 -0.261949 16 1 0 -7.036063 -2.152501 -0.275161 17 1 0 -7.035662 2.152388 0.271340 18 1 0 -4.526016 2.063246 0.260517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925293 0.0872088 0.0602557 Leave Link 202 at Wed Jul 16 16:01:46 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 1826.3924355489 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 16:01:57 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 16:02:14 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 16:02:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7625 Leave Link 401 at Wed Jul 16 16:02:36 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= -1263.60658284343 DIIS: error= 1.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1263.60658284343 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 Gap= 0.113 Goal= None Shift= 0.000 Gap= 0.316 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= -1264.25293705226 Delta-E= -0.646354208830 Rises=F Damp=T DIIS: error= 1.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1264.25293705226 IErMin= 2 ErrMin= 1.52D-01 ErrMax= 1.52D-01 EMaxC= 1.00D-01 BMatC= 4.41D+00 BMatP= 5.86D+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=-6.46D-01 OVMax= 6.81D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.66894829310 Delta-E= -4.416011240840 Rises=F Damp=F DIIS: error= 2.91D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.66894829310 IErMin= 3 ErrMin= 2.91D-02 ErrMax= 2.91D-02 EMaxC= 1.00D-01 BMatC= 5.76D-01 BMatP= 4.41D+00 IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 Coeff-Com: -0.334D+00 0.508D+00 0.826D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D+00 0.360D+00 0.877D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.58D-03 MaxDP=4.10D-01 DE=-4.42D+00 OVMax= 9.62D-01 Cycle 4 Pass 1 IDiag 1: E= -1267.66378561360 Delta-E= 1.005162679500 Rises=F Damp=F DIIS: error= 8.48D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.66894829310 IErMin= 3 ErrMin= 2.91D-02 ErrMax= 8.48D-02 EMaxC= 1.00D-01 BMatC= 2.21D+00 BMatP= 5.76D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.833D+00 0.167D+00 Coeff: 0.000D+00 0.000D+00 0.833D+00 0.167D+00 Gap= 0.027 Goal= None Shift= 0.000 Gap= -0.112 Goal= None Shift= 0.000 RMSDP=6.08D-03 MaxDP=3.06D-01 DE= 1.01D+00 OVMax= 9.97D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.80897906640 Delta-E= -1.145193452801 Rises=F Damp=F DIIS: error= 1.73D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.80897906640 IErMin= 5 ErrMin= 1.73D-02 ErrMax= 1.73D-02 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 5.76D-01 IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01 Coeff-Com: -0.263D+00 0.288D+00 0.327D+00 0.523D-01 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.000D+00 0.821D+00 Coeff: -0.217D+00 0.238D+00 0.301D+00 0.432D-01 0.634D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=7.45D-02 DE=-1.15D+00 OVMax= 1.76D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.85048576855 Delta-E= -0.041506702152 Rises=F Damp=F DIIS: error= 8.99D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.85048576855 IErMin= 6 ErrMin= 8.99D-03 ErrMax= 8.99D-03 EMaxC= 1.00D-01 BMatC= 4.39D-02 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.99D-02 Coeff-Com: -0.108D-02-0.722D-02 0.153D+00 0.117D-01 0.405D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.791D+00 Coeff: -0.981D-03-0.657D-02 0.139D+00 0.106D-01 0.387D+00 0.471D+00 Gap= 0.042 Goal= None Shift= 0.000 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.12D-04 MaxDP=3.07D-02 DE=-4.15D-02 OVMax= 7.44D-02 Cycle 7 Pass 1 IDiag 1: E= -1268.86551603206 Delta-E= -0.015030263510 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86551603206 IErMin= 7 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 4.39D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.204D-01-0.256D-01 0.397D-01-0.179D-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: 0.201D-01-0.253D-01 0.392D-01-0.177D-02 0.149D+00 0.234D+00 Coeff: 0.585D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=6.11D-03 DE=-1.50D-02 OVMax= 1.59D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.86604573561 Delta-E= -0.000529703551 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86604573561 IErMin= 8 ErrMin= 5.04D-04 ErrMax= 5.04D-04 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.16D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03 Coeff-Com: -0.143D-02 0.131D-02 0.307D-02-0.249D-02 0.291D-01 0.576D-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: 0.103D+00 0.897D+00 Coeff: -0.142D-02 0.131D-02 0.305D-02-0.248D-02 0.290D-01 0.573D-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=8.91D-05 MaxDP=2.54D-03 DE=-5.30D-04 OVMax= 8.27D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.86611465394 Delta-E= -0.000068918328 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86611465394 IErMin= 9 ErrMin= 4.75D-04 ErrMax= 4.75D-04 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: -0.752D-03 0.788D-03-0.655D-04-0.527D-03 0.200D-02 0.828D-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: -0.749D-03 0.784D-03-0.652D-04-0.524D-03 0.199D-02 0.825D-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=3.55D-05 MaxDP=1.06D-03 DE=-6.89D-05 OVMax= 2.54D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.86614006589 Delta-E= -0.000025411954 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86614006589 IErMin=10 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 6.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.689D-03 0.760D-03-0.337D-05-0.238D-03-0.700D-03 0.414D-03 Coeff-Com: 0.240D-01 0.115D+00 0.214D+00 0.647D+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-03 0.759D-03-0.336D-05-0.238D-03-0.699D-03 0.414D-03 Coeff: 0.240D-01 0.115D+00 0.214D+00 0.648D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=2.47D-04 DE=-2.54D-05 OVMax= 3.66D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86614088577 Delta-E= -0.000000819878 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86614088577 IErMin=11 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 7.16D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-04-0.640D-04 0.729D-04-0.526D-04-0.100D-02-0.178D-02 Coeff-Com: -0.141D-01-0.302D-01 0.207D-01 0.393D+00 0.633D+00 Coeff: 0.572D-04-0.640D-04 0.729D-04-0.526D-04-0.100D-02-0.178D-02 Coeff: -0.141D-01-0.302D-01 0.207D-01 0.393D+00 0.633D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=1.35D-04 DE=-8.20D-07 OVMax= 3.80D-04 Cycle 12 Pass 1 IDiag 1: E= -1268.86614114539 Delta-E= -0.000000259622 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86614114539 IErMin=12 ErrMin= 9.29D-06 ErrMax= 9.29D-06 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 7.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-04-0.112D-03 0.300D-04 0.282D-04-0.308D-03-0.656D-03 Coeff-Com: -0.687D-02-0.220D-01-0.170D-01 0.739D-01 0.234D+00 0.738D+00 Coeff: 0.999D-04-0.112D-03 0.300D-04 0.282D-04-0.308D-03-0.656D-03 Coeff: -0.687D-02-0.220D-01-0.170D-01 0.739D-01 0.234D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=4.27D-05 DE=-2.60D-07 OVMax= 1.12D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.86614116472 Delta-E= -0.000000019331 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86614116472 IErMin=13 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.376D-04-0.194D-04 0.255D-04-0.134D-04-0.443D-04 Coeff-Com: -0.156D-02-0.641D-02-0.129D-01-0.970D-02 0.269D-01 0.402D+00 Coeff-Com: 0.602D+00 Coeff: 0.344D-04-0.376D-04-0.194D-04 0.255D-04-0.134D-04-0.443D-04 Coeff: -0.156D-02-0.641D-02-0.129D-01-0.970D-02 0.269D-01 0.402D+00 Coeff: 0.602D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.69D-05 DE=-1.93D-08 OVMax= 5.29D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86614117223 Delta-E= -0.000000007507 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86614117223 IErMin=14 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05 0.423D-05-0.251D-04 0.111D-04 0.151D-04 0.296D-04 Coeff-Com: 0.156D-03 0.127D-04-0.402D-02-0.142D-01-0.198D-01 0.935D-01 Coeff-Com: 0.271D+00 0.673D+00 Coeff: -0.259D-05 0.423D-05-0.251D-04 0.111D-04 0.151D-04 0.296D-04 Coeff: 0.156D-03 0.127D-04-0.402D-02-0.142D-01-0.198D-01 0.935D-01 Coeff: 0.271D+00 0.673D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=6.56D-06 DE=-7.51D-09 OVMax= 1.97D-05 Cycle 15 Pass 1 IDiag 1: E= -1268.86614117288 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86614117288 IErMin=15 ErrMin= 7.62D-07 ErrMax= 7.62D-07 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-05 0.697D-05-0.105D-04 0.133D-05-0.836D-06 0.431D-06 Coeff-Com: 0.270D-03 0.948D-03 0.689D-03-0.370D-02-0.124D-01-0.402D-01 Coeff-Com: 0.877D-02 0.301D+00 0.745D+00 Coeff: -0.564D-05 0.697D-05-0.105D-04 0.133D-05-0.836D-06 0.431D-06 Coeff: 0.270D-03 0.948D-03 0.689D-03-0.370D-02-0.124D-01-0.402D-01 Coeff: 0.877D-02 0.301D+00 0.745D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=4.89D-06 DE=-6.51D-10 OVMax= 1.41D-05 Cycle 16 Pass 1 IDiag 1: E= -1268.86614117303 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.86614117303 IErMin=16 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05 0.209D-05-0.143D-05-0.230D-06-0.418D-05-0.615D-05 Coeff-Com: 0.500D-04 0.288D-03 0.543D-03 0.146D-04-0.242D-02-0.209D-01 Coeff-Com: -0.187D-01 0.340D-01 0.266D+00 0.741D+00 Coeff: -0.176D-05 0.209D-05-0.143D-05-0.230D-06-0.418D-05-0.615D-05 Coeff: 0.500D-04 0.288D-03 0.543D-03 0.146D-04-0.242D-02-0.209D-01 Coeff: -0.187D-01 0.340D-01 0.266D+00 0.741D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=1.60D-06 DE=-1.50D-10 OVMax= 4.40D-06 Cycle 17 Pass 1 IDiag 1: E= -1268.86614117306 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.86614117306 IErMin=17 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 6.50D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-06-0.770D-06 0.153D-05-0.420D-06 0.254D-06-0.786D-06 Coeff-Com: -0.226D-04-0.558D-04 0.736D-04 0.511D-03 0.874D-03-0.139D-02 Coeff-Com: -0.828D-02-0.294D-01-0.242D-01 0.291D+00 0.771D+00 Coeff: 0.606D-06-0.770D-06 0.153D-05-0.420D-06 0.254D-06-0.786D-06 Coeff: -0.226D-04-0.558D-04 0.736D-04 0.511D-03 0.874D-03-0.139D-02 Coeff: -0.828D-02-0.294D-01-0.242D-01 0.291D+00 0.771D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.14D-06 DE=-3.05D-11 OVMax= 1.89D-06 Cycle 18 Pass 1 IDiag 1: E= -1268.86614117307 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.86614117307 IErMin=18 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 6.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-06-0.728D-06 0.117D-05-0.856D-07 0.138D-05 0.154D-05 Coeff-Com: -0.220D-04-0.115D-03-0.148D-03 0.137D-03 0.124D-02 0.677D-02 Coeff-Com: 0.327D-02-0.258D-01-0.110D+00-0.138D+00 0.352D+00 0.911D+00 Coeff: 0.582D-06-0.728D-06 0.117D-05-0.856D-07 0.138D-05 0.154D-05 Coeff: -0.220D-04-0.115D-03-0.148D-03 0.137D-03 0.124D-02 0.677D-02 Coeff: 0.327D-02-0.258D-01-0.110D+00-0.138D+00 0.352D+00 0.911D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=9.78D-07 DE=-1.00D-11 OVMax= 1.75D-06 Cycle 19 Pass 1 IDiag 1: E= -1268.86614117306 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1268.86614117307 IErMin=19 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-06-0.195D-06 0.226D-06 0.240D-07 0.915D-06 0.186D-05 Coeff-Com: -0.366D-05-0.378D-04-0.983D-04-0.636D-04 0.444D-03 0.387D-02 Coeff-Com: 0.416D-02-0.688D-02-0.510D-01-0.167D+00-0.463D-01 0.520D+00 Coeff-Com: 0.743D+00 Coeff: 0.159D-06-0.195D-06 0.226D-06 0.240D-07 0.915D-06 0.186D-05 Coeff: -0.366D-05-0.378D-04-0.983D-04-0.636D-04 0.444D-03 0.387D-02 Coeff: 0.416D-02-0.688D-02-0.510D-01-0.167D+00-0.463D-01 0.520D+00 Coeff: 0.743D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.53D-07 DE= 9.09D-12 OVMax= 8.49D-07 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.86614117307 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1268.86614117307 IErMin=20 ErrMin= 4.50D-08 ErrMax= 4.50D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-07 0.909D-07-0.239D-06 0.289D-07 0.253D-06 0.930D-06 Coeff-Com: 0.514D-05 0.152D-04-0.145D-04-0.816D-04-0.140D-03 0.285D-03 Coeff-Com: 0.166D-02 0.441D-02 0.399D-02-0.724D-01-0.171D+00 0.464D-01 Coeff-Com: 0.549D+00 0.638D+00 Coeff: -0.700D-07 0.909D-07-0.239D-06 0.289D-07 0.253D-06 0.930D-06 Coeff: 0.514D-05 0.152D-04-0.145D-04-0.816D-04-0.140D-03 0.285D-03 Coeff: 0.166D-02 0.441D-02 0.399D-02-0.724D-01-0.171D+00 0.464D-01 Coeff: 0.549D+00 0.638D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=3.47D-07 DE=-2.73D-12 OVMax= 5.23D-07 SCF Done: E(UB+HF-LYP) = -1268.86614117 A.U. after 20 cycles Convg = 0.6024D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692097617D+02 PE=-6.422419425453D+03 EE= 2.702591638969D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 16:07:38 2008, MaxMem= 1009254400 cpu: 1159.0 (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= 4347 LenP2D= 18264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 16:08:00 2008, MaxMem= 1009254400 cpu: 43.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 16:08:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 16:09:24 2008, MaxMem= 1009254400 cpu: 248.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.27691601D+00-2.17796063D-04-1.17116796D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002304 -0.000001693 0.000003418 2 47 0.000004333 0.000000631 -0.000003304 3 47 0.000000818 0.000000920 -0.000000333 4 47 -0.000001779 -0.000000324 0.000001217 5 47 0.000003645 0.000004093 0.000005359 6 47 -0.000002904 -0.000002919 -0.000003219 7 47 -0.000003864 -0.000002369 -0.000003293 8 7 -0.000001836 0.000003114 -0.000001159 9 6 -0.000001372 -0.000003482 0.000002006 10 6 0.000001311 0.000003985 -0.000002072 11 6 -0.000001336 -0.000001627 0.000000959 12 6 0.000000158 -0.000000115 0.000000145 13 6 0.000001414 -0.000000057 -0.000001117 14 1 0.000000188 0.000000049 -0.000000072 15 1 -0.000000010 0.000000507 0.000000807 16 1 -0.000000154 -0.000001241 -0.000000079 17 1 -0.000000232 0.000000107 -0.000000112 18 1 -0.000000683 0.000000421 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005359 RMS 0.000002111 Leave Link 716 at Wed Jul 16 16:09:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004936 RMS 0.000001239 Search for a local minimum. Step number 47 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 47 46 Trust test=-1.14D+00 RLast= 3.52D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00024 0.00098 0.00117 0.00434 0.00593 Eigenvalues --- 0.00960 0.01490 0.01763 0.02004 0.02073 Eigenvalues --- 0.02115 0.02215 0.02358 0.02505 0.02966 Eigenvalues --- 0.03095 0.03777 0.05229 0.05899 0.06584 Eigenvalues --- 0.07517 0.08319 0.08858 0.09206 0.09848 Eigenvalues --- 0.10259 0.11668 0.12488 0.15992 0.16012 Eigenvalues --- 0.16054 0.16282 0.16890 0.21664 0.22034 Eigenvalues --- 0.22571 0.23711 0.31871 0.35019 0.35202 Eigenvalues --- 0.35353 0.36182 0.36600 0.42809 0.43756 Eigenvalues --- 0.47149 0.50295 0.524521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.86415. Iteration 1 RMS(Cart)= 0.00135652 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31373 0.00000 0.00006 -0.00013 -0.00006 5.31367 R2 5.33069 0.00000 -0.00001 0.00001 0.00001 5.33070 R3 5.33051 0.00000 -0.00004 0.00017 0.00013 5.33064 R4 4.40512 0.00000 -0.00007 0.00009 0.00001 4.40514 R5 5.32397 0.00000 -0.00005 -0.00008 -0.00013 5.32384 R6 5.39757 0.00000 0.00005 0.00001 0.00006 5.39763 R7 5.36189 0.00000 -0.00007 0.00005 -0.00002 5.36187 R8 5.39779 0.00000 -0.00020 0.00011 -0.00008 5.39770 R9 5.32358 0.00000 0.00000 0.00009 0.00009 5.32367 R10 5.53360 0.00000 0.00010 0.00000 0.00009 5.53369 R11 5.23906 0.00000 -0.00002 0.00011 0.00009 5.23914 R12 5.23890 0.00000 0.00002 0.00002 0.00004 5.23895 R13 5.53379 0.00000 0.00005 -0.00002 0.00002 5.53382 R14 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R15 2.57044 0.00000 0.00000 -0.00001 0.00000 2.57044 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66017 0.00000 0.00000 0.00001 0.00000 2.66018 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65493 0.00000 -0.00001 0.00001 0.00000 2.65494 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 2.09509 0.00000 -0.00002 0.00001 -0.00001 2.09507 A2 2.09370 0.00000 0.00010 0.00011 0.00021 2.09391 A3 2.09440 0.00000 -0.00008 -0.00012 -0.00020 2.09420 A4 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A5 2.12462 0.00000 -0.00003 -0.00001 -0.00004 2.12458 A6 2.09185 0.00000 -0.00001 -0.00002 -0.00003 2.09181 A7 3.00591 0.00000 -0.00015 -0.00031 -0.00046 3.00545 A8 2.09954 0.00000 -0.00002 0.00007 0.00005 2.09958 A9 2.03417 0.00000 0.00003 0.00000 0.00003 2.03421 A10 3.00558 0.00000 -0.00027 -0.00003 -0.00030 3.00529 A11 2.09180 0.00000 0.00003 -0.00004 -0.00001 2.09179 A12 2.07480 0.00000 0.00001 -0.00004 -0.00003 2.07477 A13 2.06390 0.00000 -0.00008 -0.00006 -0.00014 2.06376 A14 2.13644 0.00000 -0.00002 0.00000 -0.00001 2.13643 A15 2.06373 0.00000 -0.00001 0.00000 -0.00001 2.06371 A16 2.07507 0.00000 -0.00007 -0.00006 -0.00013 2.07494 A17 2.10414 0.00000 0.00002 -0.00005 -0.00003 2.10411 A18 2.10405 0.00000 -0.00001 0.00004 0.00002 2.10407 A19 2.07499 0.00000 0.00000 0.00001 0.00001 2.07500 A20 2.13329 0.00000 0.00000 -0.00001 -0.00001 2.13328 A21 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02951 A22 2.12037 0.00000 -0.00001 0.00002 0.00001 2.12039 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09066 0.00000 -0.00001 0.00001 0.00000 2.09066 A25 2.11777 0.00000 0.00001 -0.00001 0.00000 2.11777 A26 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 A27 2.10394 0.00000 0.00000 -0.00001 0.00000 2.10394 A28 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A29 2.07476 0.00000 0.00000 0.00000 0.00000 2.07475 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A32 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A34 2.12038 0.00000 0.00000 0.00001 0.00001 2.12039 A35 3.14114 0.00000 0.00004 0.00008 0.00012 3.14126 A36 3.14109 0.00000 0.00006 0.00008 0.00015 3.14123 A37 3.14120 0.00000 0.00008 0.00011 0.00019 3.14139 A38 3.14078 0.00000 -0.00009 0.00004 -0.00005 3.14073 D1 2.93176 0.00000 -0.00111 -0.00109 -0.00221 2.92955 D2 -0.20952 0.00000 -0.00112 -0.00107 -0.00219 -0.21172 D3 -0.20877 0.00000 -0.00112 -0.00125 -0.00237 -0.21114 D4 2.93313 0.00000 -0.00113 -0.00123 -0.00236 2.93078 D5 0.14639 0.00000 -0.00001 0.00040 0.00039 0.14678 D6 -2.99506 0.00000 0.00019 0.00016 0.00035 -2.99471 D7 0.14447 0.00000 0.00050 -0.00005 0.00045 0.14492 D8 -2.99727 0.00000 0.00029 0.00020 0.00049 -2.99678 D9 3.08591 0.00000 -0.00095 -0.00088 -0.00182 3.08409 D10 -0.05567 0.00000 -0.00097 -0.00083 -0.00180 -0.05748 D11 -0.05554 0.00000 -0.00075 -0.00112 -0.00186 -0.05740 D12 3.08606 0.00000 -0.00077 -0.00107 -0.00184 3.08422 D13 -0.29501 0.00000 -0.00039 -0.00054 -0.00093 -0.29594 D14 0.14521 0.00000 0.00029 0.00033 0.00062 0.14583 D15 0.14554 0.00000 0.00019 0.00003 0.00022 0.14576 D16 -0.29421 0.00000 -0.00059 -0.00018 -0.00077 -0.29498 D17 -3.14141 0.00000 -0.00003 0.00006 0.00003 -3.14137 D18 0.00024 0.00000 0.00000 0.00005 0.00006 0.00030 D19 0.00018 0.00000 -0.00001 0.00002 0.00001 0.00019 D20 -3.14135 0.00000 0.00003 0.00001 0.00003 -3.14132 D21 -3.14142 0.00000 0.00003 -0.00005 -0.00002 -3.14144 D22 0.00026 0.00000 0.00006 -0.00005 0.00001 0.00026 D23 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D24 -3.14133 0.00000 0.00003 -0.00001 0.00003 -3.14130 D25 -0.00035 0.00000 0.00000 -0.00001 -0.00002 -0.00037 D26 3.14126 0.00000 -0.00001 0.00000 -0.00001 3.14125 D27 3.14118 0.00000 -0.00004 0.00000 -0.00004 3.14114 D28 -0.00040 0.00000 -0.00004 0.00001 -0.00003 -0.00043 D29 0.00017 0.00000 0.00001 0.00000 0.00000 0.00017 D30 -3.14142 0.00000 0.00001 -0.00001 0.00000 -3.14142 D31 -3.14144 0.00000 0.00001 -0.00002 -0.00001 -3.14144 D32 0.00016 0.00000 0.00002 -0.00003 -0.00001 0.00015 D33 0.00016 0.00000 0.00000 0.00002 0.00001 0.00017 D34 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14144 D35 -3.14144 0.00000 -0.00001 0.00002 0.00002 -3.14142 D36 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00016 D37 -0.00034 0.00000 -0.00001 -0.00001 -0.00002 -0.00036 D38 3.14116 0.00000 -0.00003 -0.00001 -0.00004 3.14112 D39 3.14125 0.00000 -0.00001 0.00000 0.00000 3.14125 D40 -0.00043 0.00000 -0.00003 0.00001 -0.00003 -0.00046 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004905 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-6.570420D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 16:09:45 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 0.046277 0.010140 0.005519 2 47 0 0.019951 -0.164901 2.811815 3 47 0 1.813131 1.591913 1.533135 4 47 0 2.010970 1.109875 4.414707 5 47 0 -0.005684 -0.342552 5.643510 6 47 0 -1.998087 -1.627857 4.206795 7 47 0 -1.747622 -1.746338 1.291564 8 7 0 0.069050 0.154700 -2.320981 9 6 0 -0.730195 -0.650168 -3.071705 10 6 0 -0.744483 -0.592916 -4.475395 11 6 0 0.096606 0.329024 -5.126722 12 6 0 0.923666 1.162234 -4.349964 13 6 0 0.881848 1.045330 -2.950529 14 1 0 0.107257 0.396398 -6.211169 15 1 0 -1.361585 -1.344564 -2.526030 16 1 0 -1.398041 -1.254319 -5.035412 17 1 0 1.587251 1.887078 -4.810909 18 1 0 1.501612 1.666066 -2.310858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811873 0.000000 3 Ag 2.820884 2.817253 0.000000 4 Ag 4.950795 2.856304 2.928303 0.000000 5 Ag 5.649251 2.837378 4.893407 2.772435 0.000000 6 Ag 4.951078 2.856341 5.660455 4.859109 2.772332 7 Ag 2.820851 2.817166 4.886843 5.660299 4.893302 8 N 2.331098 5.142971 4.467842 7.074807 7.980348 9 C 3.241640 5.950968 5.718391 8.164442 8.750687 10 C 4.589942 7.339686 6.886022 9.461814 10.148928 11 C 5.142385 7.954258 6.992499 9.762857 10.791635 12 C 4.589920 7.339555 5.965453 8.832011 10.148773 13 C 3.241608 5.950811 4.611864 7.451563 8.750511 14 H 6.228975 9.040848 8.019571 10.818615 11.878225 15 H 3.197819 5.638514 5.931150 8.097668 8.341696 16 H 5.394062 8.048386 7.845921 10.320635 10.807837 17 H 5.394023 8.048166 6.354923 9.267987 10.807571 18 H 3.197764 5.638222 3.857308 6.767719 8.341371 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928369 0.000000 8 N 7.075480 4.468190 0.000000 9 C 7.452516 4.612468 1.360218 0.000000 10 C 8.833066 5.966111 2.421212 1.404929 0.000000 11 C 9.763793 6.993046 2.811287 2.421882 1.407704 12 C 9.462525 6.886393 2.421212 2.766587 2.424666 13 C 8.165001 5.718643 1.360219 2.342666 2.766589 14 H 10.819615 8.020156 3.897877 3.413629 2.171892 15 H 6.768776 3.858040 2.082440 1.085633 2.178489 16 H 9.269195 6.355699 3.392024 2.160361 1.085455 17 H 10.321260 7.846226 3.392022 3.851364 3.420515 18 H 8.098001 5.931228 2.082442 3.305268 3.851384 11 12 13 14 15 11 C 0.000000 12 C 1.407700 0.000000 13 C 2.421882 1.404931 0.000000 14 H 1.086591 2.171892 3.413631 0.000000 15 H 3.419183 3.851382 3.305267 4.332285 0.000000 16 H 2.179286 3.420511 3.851366 2.524519 2.511268 17 H 2.179287 1.085456 2.160358 2.524527 4.935566 18 H 3.419183 2.178490 1.085633 4.332287 4.160299 16 17 18 16 H 0.000000 17 H 4.339441 0.000000 18 H 4.935568 2.511262 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 -2.097426 -0.000347 0.000449 2 47 0 0.714447 -0.000011 0.000438 3 47 0 -0.688139 2.437162 0.173221 4 47 0 2.215873 2.421326 -0.202838 5 47 0 3.551825 0.000402 -0.000953 6 47 0 2.216914 -2.420882 0.202085 7 47 0 -0.687504 -2.437522 -0.171308 8 7 0 -4.428524 -0.000240 -0.000571 9 6 0 -5.120035 -1.161944 -0.150407 10 6 0 -6.524365 -1.202486 -0.156510 11 6 0 -7.239810 -0.000049 -0.001868 12 6 0 -6.524347 1.202288 0.153435 13 6 0 -5.120014 1.161557 0.148633 14 1 0 -8.326400 0.000022 -0.002373 15 1 0 -4.526196 -2.063399 -0.265881 16 1 0 -7.035867 -2.151965 -0.279267 17 1 0 -7.035826 2.151839 0.275725 18 1 0 -4.526163 2.062936 0.264636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925260 0.0872085 0.0602572 Leave Link 202 at Wed Jul 16 16:09:56 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 1826.3914609115 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 16:10:07 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 16:10:24 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 16:10:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 16:10:46 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= -1268.86613424315 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613424315 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 9.39D-06 BMatP= 9.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=6.30D-04 OVMax= 9.55D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.86614106636 Delta-E= -0.000006823203 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86614106636 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=7.63D-05 DE=-6.82D-06 OVMax= 1.36D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.86614117226 Delta-E= -0.000000105907 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86614117226 IErMin= 3 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.136D+00 0.879D+00 Coeff: -0.151D-01 0.136D+00 0.879D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=1.52D-05 DE=-1.06D-07 OVMax= 3.68D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.86614117321 Delta-E= -0.000000000950 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86614117321 IErMin= 4 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.356D-01 0.453D+00 0.516D+00 Coeff: -0.474D-02 0.356D-01 0.453D+00 0.516D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.07D-05 DE=-9.50D-10 OVMax= 2.09D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.86614117380 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86614117380 IErMin= 5 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.112D-01 0.605D-01 0.303D+00 0.647D+00 Coeff: 0.664D-03-0.112D-01 0.605D-01 0.303D+00 0.647D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.29D-06 DE=-5.84D-10 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.86614117391 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86614117391 IErMin= 6 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 9.82D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.111D-01-0.295D-02 0.157D+00 0.439D+00 0.418D+00 Coeff: 0.904D-03-0.111D-01-0.295D-02 0.157D+00 0.439D+00 0.418D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=1.96D-06 DE=-1.14D-10 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.86614117396 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86614117396 IErMin= 7 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 9.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.454D-02-0.504D-02 0.537D-01 0.165D+00 0.207D+00 Coeff-Com: 0.583D+00 Coeff: 0.386D-03-0.454D-02-0.504D-02 0.537D-01 0.165D+00 0.207D+00 Coeff: 0.583D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=5.13D-07 DE=-5.09D-11 OVMax= 3.87D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.86614117395 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.86614117396 IErMin= 8 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 3.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-04 0.934D-03-0.179D-02-0.208D-01-0.453D-01-0.469D-02 Coeff-Com: 0.352D+00 0.720D+00 Coeff: -0.638D-04 0.934D-03-0.179D-02-0.208D-01-0.453D-01-0.469D-02 Coeff: 0.352D+00 0.720D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=6.20D-07 DE= 9.55D-12 OVMax= 4.72D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.86614117398 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86614117398 IErMin= 9 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.194D-02 0.855D-03-0.285D-01-0.759D-01-0.653D-01 Coeff-Com: -0.223D-01 0.381D+00 0.808D+00 Coeff: -0.156D-03 0.194D-02 0.855D-03-0.285D-01-0.759D-01-0.653D-01 Coeff: -0.223D-01 0.381D+00 0.808D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=6.85D-07 DE=-2.64D-11 OVMax= 4.26D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.86614117395 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.86614117398 IErMin=10 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 2.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-04 0.110D-02 0.124D-02-0.141D-01-0.404D-01-0.429D-01 Coeff-Com: -0.138D+00 0.164D-01 0.585D+00 0.632D+00 Coeff: -0.934D-04 0.110D-02 0.124D-02-0.141D-01-0.404D-01-0.429D-01 Coeff: -0.138D+00 0.164D-01 0.585D+00 0.632D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=2.90D-07 DE= 3.27D-11 OVMax= 2.51D-06 SCF Done: E(UB+HF-LYP) = -1268.86614117 A.U. after 10 cycles Convg = 0.9087D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692026756D+02 PE=-6.422417580804D+03 EE= 2.702590776043D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 16:13:42 2008, MaxMem= 1009254400 cpu: 654.9 (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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 16:14:03 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 16:14:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 16:15:27 2008, MaxMem= 1009254400 cpu: 248.7 (Enter /share/apps//g03/l716.exe) Dipole =-3.27693148D+00-1.17393938D-04-1.02668408D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001656 -0.000002172 0.000003959 2 47 0.000002249 0.000000368 -0.000002059 3 47 0.000000640 0.000000889 -0.000001468 4 47 -0.000003691 -0.000001327 0.000000978 5 47 0.000004116 0.000003733 0.000003951 6 47 -0.000001537 -0.000002127 -0.000002940 7 47 -0.000001421 -0.000001050 -0.000002369 8 7 -0.000001717 0.000002893 -0.000000923 9 6 -0.000000326 -0.000001766 0.000001449 10 6 0.000000817 0.000002933 -0.000001964 11 6 -0.000001449 -0.000001734 0.000000872 12 6 0.000000497 -0.000000044 0.000000674 13 6 0.000000920 -0.000000797 -0.000000770 14 1 0.000000057 0.000000292 -0.000000001 15 1 -0.000000294 0.000000437 0.000000057 16 1 0.000000204 -0.000000832 0.000000404 17 1 -0.000000285 0.000000096 -0.000000096 18 1 -0.000000436 0.000000207 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001742 Leave Link 716 at Wed Jul 16 16:15:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003880 RMS 0.000000914 Search for a local minimum. Step number 48 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 47 48 46 Trust test=-5.98D-01 RLast= 2.76D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00024 0.00096 0.00121 0.00465 0.00542 Eigenvalues --- 0.00953 0.01409 0.01741 0.01997 0.02047 Eigenvalues --- 0.02112 0.02215 0.02360 0.02512 0.03025 Eigenvalues --- 0.03125 0.03766 0.04740 0.05810 0.06433 Eigenvalues --- 0.07441 0.08248 0.08715 0.09215 0.09719 Eigenvalues --- 0.10232 0.11625 0.12148 0.15992 0.16011 Eigenvalues --- 0.16059 0.16312 0.16851 0.21637 0.22026 Eigenvalues --- 0.22472 0.23683 0.31891 0.35019 0.35203 Eigenvalues --- 0.35354 0.36186 0.36598 0.42806 0.43766 Eigenvalues --- 0.47145 0.50334 0.524931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.35186404D-08. Quartic linear search produced a step of -0.89508. Iteration 1 RMS(Cart)= 0.00236369 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31367 0.00000 0.00012 -0.00014 -0.00002 5.31365 R2 5.33070 0.00000 -0.00001 0.00002 0.00001 5.33070 R3 5.33064 0.00000 -0.00016 0.00007 -0.00008 5.33055 R4 4.40514 0.00000 -0.00009 0.00012 0.00003 4.40517 R5 5.32384 0.00000 0.00006 0.00017 0.00024 5.32407 R6 5.39763 0.00000 0.00000 -0.00010 -0.00011 5.39753 R7 5.36187 0.00000 -0.00005 0.00016 0.00011 5.36198 R8 5.39770 0.00000 -0.00013 0.00043 0.00030 5.39800 R9 5.32367 0.00000 -0.00008 0.00003 -0.00005 5.32362 R10 5.53369 0.00000 0.00002 -0.00018 -0.00016 5.53353 R11 5.23914 0.00000 -0.00010 0.00001 -0.00008 5.23906 R12 5.23895 0.00000 -0.00002 0.00004 0.00003 5.23898 R13 5.53382 0.00000 0.00003 -0.00007 -0.00004 5.53378 R14 2.57044 0.00000 0.00000 0.00001 0.00001 2.57045 R15 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66018 0.00000 -0.00001 0.00001 0.00000 2.66018 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66017 0.00000 0.00000 -0.00001 0.00000 2.66016 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65494 0.00000 -0.00001 0.00001 0.00000 2.65494 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 2.09507 0.00000 -0.00001 0.00006 0.00005 2.09513 A2 2.09391 0.00000 -0.00009 -0.00018 -0.00027 2.09364 A3 2.09420 0.00000 0.00010 0.00012 0.00021 2.09442 A4 2.12440 0.00000 0.00000 0.00001 0.00000 2.12440 A5 2.12458 0.00000 0.00000 0.00005 0.00005 2.12463 A6 2.09181 0.00000 0.00002 0.00001 0.00003 2.09184 A7 3.00545 0.00000 0.00025 0.00030 0.00056 3.00601 A8 2.09958 0.00000 -0.00006 0.00003 -0.00003 2.09955 A9 2.03421 0.00000 0.00000 -0.00005 -0.00005 2.03415 A10 3.00529 0.00000 -0.00002 0.00059 0.00057 3.00586 A11 2.09179 0.00000 0.00004 -0.00004 0.00001 2.09180 A12 2.07477 0.00000 0.00003 -0.00002 0.00001 2.07478 A13 2.06376 0.00000 0.00005 0.00017 0.00021 2.06398 A14 2.13643 0.00000 0.00000 0.00003 0.00002 2.13645 A15 2.06371 0.00000 0.00000 0.00003 0.00003 2.06374 A16 2.07494 0.00000 0.00004 0.00014 0.00018 2.07512 A17 2.10411 0.00000 0.00005 -0.00003 0.00001 2.10412 A18 2.10407 0.00000 -0.00003 0.00003 -0.00001 2.10406 A19 2.07500 0.00000 -0.00001 0.00001 0.00000 2.07500 A20 2.13328 0.00000 0.00001 -0.00001 0.00000 2.13328 A21 2.02951 0.00000 0.00001 -0.00001 0.00000 2.02952 A22 2.12039 0.00000 -0.00002 0.00001 0.00000 2.12039 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09066 0.00000 -0.00001 0.00001 0.00000 2.09067 A25 2.11777 0.00000 0.00001 -0.00001 0.00000 2.11777 A26 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A27 2.10394 0.00000 0.00001 -0.00001 0.00000 2.10393 A28 2.10394 0.00000 0.00000 0.00001 0.00000 2.10394 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A32 2.13328 0.00000 0.00000 -0.00001 0.00000 2.13328 A33 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A34 2.12039 0.00000 -0.00001 0.00001 0.00000 2.12039 A35 3.14126 0.00000 -0.00007 -0.00002 -0.00009 3.14118 A36 3.14123 0.00000 -0.00007 -0.00003 -0.00010 3.14113 A37 3.14139 0.00000 -0.00009 -0.00012 -0.00021 3.14118 A38 3.14073 0.00000 -0.00005 0.00013 0.00009 3.14081 D1 2.92955 0.00000 0.00082 0.00310 0.00392 2.93347 D2 -0.21172 0.00000 0.00080 0.00313 0.00394 -0.20778 D3 -0.21114 0.00000 0.00096 0.00303 0.00399 -0.20715 D4 2.93078 0.00000 0.00094 0.00306 0.00400 2.93478 D5 0.14678 0.00000 -0.00036 -0.00009 -0.00045 0.14633 D6 -2.99471 0.00000 -0.00012 -0.00044 -0.00056 -2.99527 D7 0.14492 0.00000 0.00011 -0.00092 -0.00081 0.14410 D8 -2.99678 0.00000 -0.00013 -0.00057 -0.00070 -2.99748 D9 3.08409 0.00000 0.00065 0.00268 0.00333 3.08742 D10 -0.05748 0.00000 0.00061 0.00274 0.00335 -0.05413 D11 -0.05740 0.00000 0.00089 0.00233 0.00322 -0.05418 D12 3.08422 0.00000 0.00085 0.00239 0.00324 3.08745 D13 -0.29594 0.00000 0.00043 0.00082 0.00125 -0.29469 D14 0.14583 0.00000 -0.00025 -0.00050 -0.00075 0.14508 D15 0.14576 0.00000 0.00000 -0.00050 -0.00050 0.14526 D16 -0.29498 0.00000 0.00007 0.00124 0.00131 -0.29367 D17 -3.14137 0.00000 -0.00006 0.00007 0.00001 -3.14137 D18 0.00030 0.00000 -0.00005 -0.00001 -0.00006 0.00024 D19 0.00019 0.00000 -0.00002 0.00001 -0.00001 0.00018 D20 -3.14132 0.00000 0.00000 -0.00007 -0.00007 -3.14139 D21 -3.14144 0.00000 0.00005 -0.00009 -0.00004 -3.14148 D22 0.00026 0.00000 0.00005 -0.00016 -0.00010 0.00016 D23 0.00018 0.00000 0.00001 -0.00004 -0.00003 0.00015 D24 -3.14130 0.00000 0.00001 -0.00010 -0.00009 -3.14139 D25 -0.00037 0.00000 0.00001 0.00002 0.00003 -0.00033 D26 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D27 3.14114 0.00000 0.00000 0.00010 0.00010 3.14124 D28 -0.00043 0.00000 -0.00002 0.00009 0.00008 -0.00035 D29 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D30 -3.14142 0.00000 0.00001 -0.00003 -0.00002 -3.14144 D31 -3.14144 0.00000 0.00002 -0.00002 0.00000 -3.14144 D32 0.00015 0.00000 0.00002 -0.00003 0.00000 0.00015 D33 0.00017 0.00000 -0.00001 0.00000 -0.00002 0.00016 D34 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D35 -3.14142 0.00000 -0.00002 0.00001 -0.00001 -3.14143 D36 0.00016 0.00000 -0.00001 0.00002 0.00001 0.00017 D37 -0.00036 0.00000 0.00001 0.00003 0.00004 -0.00032 D38 3.14112 0.00000 0.00000 0.00010 0.00010 3.14122 D39 3.14125 0.00000 0.00000 0.00002 0.00002 3.14127 D40 -0.00046 0.00000 -0.00001 0.00009 0.00008 -0.00038 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008258 0.001800 NO RMS Displacement 0.002364 0.001200 NO Predicted change in Energy=-7.185981D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8119 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8209 -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) 2.8563 -DE/DX = 0.0 ! ! R7 R(2,5) 2.8374 -DE/DX = 0.0 ! ! R8 R(2,6) 2.8563 -DE/DX = 0.0 ! ! R9 R(2,7) 2.8172 -DE/DX = 0.0 ! ! R10 R(3,4) 2.9283 -DE/DX = 0.0 ! ! R11 R(4,5) 2.7724 -DE/DX = 0.0 ! ! R12 R(5,6) 2.7723 -DE/DX = 0.0 ! ! R13 R(6,7) 2.9284 -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) 120.0389 -DE/DX = 0.0 ! ! A2 A(3,1,8) 119.9721 -DE/DX = 0.0 ! ! A3 A(7,1,8) 119.989 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7191 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7295 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8519 -DE/DX = 0.0 ! ! A7 A(3,2,6) 172.1998 -DE/DX = 0.0 ! ! A8 A(3,2,7) 120.2973 -DE/DX = 0.0 ! ! A9 A(4,2,6) 116.5514 -DE/DX = 0.0 ! ! A10 A(4,2,7) 172.1903 -DE/DX = 0.0 ! ! A11 A(5,2,7) 119.8507 -DE/DX = 0.0 ! ! A12 A(1,3,4) 118.8755 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.245 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.4082 -DE/DX = 0.0 ! ! A15 A(5,6,7) 118.2421 -DE/DX = 0.0 ! ! A16 A(1,7,6) 118.8855 -DE/DX = 0.0 ! ! A17 A(1,8,9) 120.5567 -DE/DX = 0.0 ! ! A18 A(1,8,13) 120.5545 -DE/DX = 0.0 ! ! A19 A(9,8,13) 118.8887 -DE/DX = 0.0 ! ! A20 A(8,9,10) 122.228 -DE/DX = 0.0 ! ! A21 A(8,9,15) 116.2826 -DE/DX = 0.0 ! ! A22 A(10,9,15) 121.4894 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.8744 -DE/DX = 0.0 ! ! A24 A(9,10,16) 119.7862 -DE/DX = 0.0 ! ! A25 A(11,10,16) 121.3394 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.9064 -DE/DX = 0.0 ! ! A27 A(10,11,14) 120.5467 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.547 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.8746 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.3397 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.7857 -DE/DX = 0.0 ! ! A32 A(8,13,12) 122.2278 -DE/DX = 0.0 ! ! A33 A(8,13,18) 116.2828 -DE/DX = 0.0 ! ! A34 A(12,13,18) 121.4894 -DE/DX = 0.0 ! ! A35 L(1,2,5,-2,-1) 179.9812 -DE/DX = 0.0 ! ! A36 L(1,2,5,-1,-2) 179.9793 -DE/DX = 0.0 ! ! A37 L(2,1,8,4,-1) 179.9885 -DE/DX = 0.0 ! ! A38 L(2,1,8,4,-2) 179.9503 -DE/DX = 0.0 ! ! D1 D(4,2,8,9) 167.8511 -DE/DX = 0.0 ! ! D2 D(4,2,8,13) -12.1304 -DE/DX = 0.0 ! ! D3 D(6,2,8,9) -12.0974 -DE/DX = 0.0 ! ! D4 D(6,2,8,13) 167.9211 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) 8.4098 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) -171.5843 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 8.3031 -DE/DX = 0.0 ! ! D8 D(8,1,7,6) -171.7028 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 176.7053 -DE/DX = 0.0 ! ! D10 D(3,1,8,13) -3.2932 -DE/DX = 0.0 ! ! D11 D(7,1,8,9) -3.2888 -DE/DX = 0.0 ! ! D12 D(7,1,8,13) 176.7127 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -16.9561 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 8.3554 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 8.3515 -DE/DX = 0.0 ! ! D16 D(5,6,7,1) -16.9013 -DE/DX = 0.0 ! ! D17 D(1,8,9,10) -179.9874 -DE/DX = 0.0 ! ! D18 D(1,8,9,15) 0.0172 -DE/DX = 0.0 ! ! D19 D(13,8,9,10) 0.011 -DE/DX = 0.0 ! ! D20 D(13,8,9,15) -179.9843 -DE/DX = 0.0 ! ! D21 D(1,8,13,12) -179.9912 -DE/DX = 0.0 ! ! D22 D(1,8,13,18) 0.015 -DE/DX = 0.0 ! ! D23 D(9,8,13,12) 0.0103 -DE/DX = 0.0 ! ! D24 D(9,8,13,18) -179.9835 -DE/DX = 0.0 ! ! D25 D(8,9,10,11) -0.0211 -DE/DX = 0.0 ! ! D26 D(8,9,10,16) 179.9803 -DE/DX = 0.0 ! ! D27 D(15,9,10,11) 179.974 -DE/DX = 0.0 ! ! D28 D(15,9,10,16) -0.0246 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) 0.01 -DE/DX = 0.0 ! ! D30 D(9,10,11,14) -179.9901 -DE/DX = 0.0 ! ! D31 D(16,10,11,12) -179.9915 -DE/DX = 0.0 ! ! D32 D(16,10,11,14) 0.0084 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0099 -DE/DX = 0.0 ! ! D34 D(10,11,12,17) -179.9911 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -179.99 -DE/DX = 0.0 ! ! D36 D(14,11,12,17) 0.009 -DE/DX = 0.0 ! ! D37 D(11,12,13,8) -0.0207 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 179.9727 -DE/DX = 0.0 ! ! D39 D(17,12,13,8) 179.9803 -DE/DX = 0.0 ! ! D40 D(17,12,13,18) -0.0263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 3.216 Angstoms. Leave Link 103 at Wed Jul 16 16:15:49 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.046277 0.010140 0.005519 2 47 0 0.019951 -0.164901 2.811815 3 47 0 1.813131 1.591913 1.533135 4 47 0 2.010970 1.109875 4.414707 5 47 0 -0.005684 -0.342552 5.643510 6 47 0 -1.998087 -1.627857 4.206795 7 47 0 -1.747622 -1.746338 1.291564 8 7 0 0.069050 0.154700 -2.320981 9 6 0 -0.730195 -0.650168 -3.071705 10 6 0 -0.744483 -0.592916 -4.475395 11 6 0 0.096606 0.329024 -5.126722 12 6 0 0.923666 1.162234 -4.349964 13 6 0 0.881848 1.045330 -2.950529 14 1 0 0.107257 0.396398 -6.211169 15 1 0 -1.361585 -1.344564 -2.526030 16 1 0 -1.398041 -1.254319 -5.035412 17 1 0 1.587251 1.887078 -4.810909 18 1 0 1.501612 1.666066 -2.310858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811873 0.000000 3 Ag 2.820884 2.817253 0.000000 4 Ag 4.950795 2.856304 2.928303 0.000000 5 Ag 5.649251 2.837378 4.893407 2.772435 0.000000 6 Ag 4.951078 2.856341 5.660455 4.859109 2.772332 7 Ag 2.820851 2.817166 4.886843 5.660299 4.893302 8 N 2.331098 5.142971 4.467842 7.074807 7.980348 9 C 3.241640 5.950968 5.718391 8.164442 8.750687 10 C 4.589942 7.339686 6.886022 9.461814 10.148928 11 C 5.142385 7.954258 6.992499 9.762857 10.791635 12 C 4.589920 7.339555 5.965453 8.832011 10.148773 13 C 3.241608 5.950811 4.611864 7.451563 8.750511 14 H 6.228975 9.040848 8.019571 10.818615 11.878225 15 H 3.197819 5.638514 5.931150 8.097668 8.341696 16 H 5.394062 8.048386 7.845921 10.320635 10.807837 17 H 5.394023 8.048166 6.354923 9.267987 10.807571 18 H 3.197764 5.638222 3.857308 6.767719 8.341371 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928369 0.000000 8 N 7.075480 4.468190 0.000000 9 C 7.452516 4.612468 1.360218 0.000000 10 C 8.833066 5.966111 2.421212 1.404929 0.000000 11 C 9.763793 6.993046 2.811287 2.421882 1.407704 12 C 9.462525 6.886393 2.421212 2.766587 2.424666 13 C 8.165001 5.718643 1.360219 2.342666 2.766589 14 H 10.819615 8.020156 3.897877 3.413629 2.171892 15 H 6.768776 3.858040 2.082440 1.085633 2.178489 16 H 9.269195 6.355699 3.392024 2.160361 1.085455 17 H 10.321260 7.846226 3.392022 3.851364 3.420515 18 H 8.098001 5.931228 2.082442 3.305268 3.851384 11 12 13 14 15 11 C 0.000000 12 C 1.407700 0.000000 13 C 2.421882 1.404931 0.000000 14 H 1.086591 2.171892 3.413631 0.000000 15 H 3.419183 3.851382 3.305267 4.332285 0.000000 16 H 2.179286 3.420511 3.851366 2.524519 2.511268 17 H 2.179287 1.085456 2.160358 2.524527 4.935566 18 H 3.419183 2.178490 1.085633 4.332287 4.160299 16 17 18 16 H 0.000000 17 H 4.339441 0.000000 18 H 4.935568 2.511262 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 -2.097426 -0.000347 0.000449 2 47 0 0.714447 -0.000011 0.000438 3 47 0 -0.688139 2.437162 0.173221 4 47 0 2.215873 2.421326 -0.202838 5 47 0 3.551825 0.000402 -0.000953 6 47 0 2.216914 -2.420882 0.202085 7 47 0 -0.687504 -2.437522 -0.171308 8 7 0 -4.428524 -0.000240 -0.000571 9 6 0 -5.120035 -1.161944 -0.150407 10 6 0 -6.524365 -1.202486 -0.156510 11 6 0 -7.239810 -0.000049 -0.001868 12 6 0 -6.524347 1.202288 0.153435 13 6 0 -5.120014 1.161557 0.148633 14 1 0 -8.326400 0.000022 -0.002373 15 1 0 -4.526196 -2.063399 -0.265881 16 1 0 -7.035867 -2.151965 -0.279267 17 1 0 -7.035826 2.151839 0.275725 18 1 0 -4.526163 2.062936 0.264636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925260 0.0872085 0.0602572 Leave Link 202 at Wed Jul 16 16:16:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.39201 -10.27084 -10.27083 -10.25441 -10.24485 Alpha occ. eigenvalues -- -10.24483 -3.60405 -3.59417 -3.59077 -3.58733 Alpha occ. eigenvalues -- -3.58731 -3.58684 -3.58682 -2.24419 -2.24395 Alpha occ. eigenvalues -- -2.23878 -2.23371 -2.23272 -2.23153 -2.23093 Alpha occ. eigenvalues -- -2.23065 -2.22725 -2.22695 -2.22660 -2.22656 Alpha occ. eigenvalues -- -2.22634 -2.22622 -2.22616 -2.22494 -2.22484 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 -0.47370 -0.45225 -0.43907 Alpha occ. eigenvalues -- -0.40649 -0.37228 -0.36809 -0.36201 -0.34960 Alpha occ. eigenvalues -- -0.34737 -0.34510 -0.34470 -0.34226 -0.33956 Alpha occ. eigenvalues -- -0.33464 -0.33190 -0.33105 -0.32982 -0.32967 Alpha occ. eigenvalues -- -0.32599 -0.32553 -0.32347 -0.32185 -0.31700 Alpha occ. eigenvalues -- -0.30852 -0.30763 -0.30701 -0.30634 -0.30571 Alpha occ. eigenvalues -- -0.30548 -0.30449 -0.30425 -0.30342 -0.30189 Alpha occ. eigenvalues -- -0.30083 -0.30043 -0.30008 -0.29957 -0.29654 Alpha occ. eigenvalues -- -0.29025 -0.28958 -0.28886 -0.27348 -0.25859 Alpha occ. eigenvalues -- -0.19922 -0.19537 -0.12816 Alpha virt. eigenvalues -- -0.08722 -0.07421 -0.06741 -0.05545 -0.04498 Alpha virt. eigenvalues -- -0.02998 -0.02022 -0.01187 -0.00291 -0.00237 Alpha virt. eigenvalues -- 0.00305 0.02989 0.03285 0.03678 0.04120 Alpha virt. eigenvalues -- 0.04210 0.04950 0.05266 0.05440 0.05776 Alpha virt. eigenvalues -- 0.06121 0.07252 0.07686 0.08496 0.08661 Alpha virt. eigenvalues -- 0.08700 0.09082 0.09863 0.10020 0.10723 Alpha virt. eigenvalues -- 0.10872 0.11357 0.12033 0.12084 0.12479 Alpha virt. eigenvalues -- 0.13269 0.14104 0.14305 0.14321 0.14649 Alpha virt. eigenvalues -- 0.15961 0.17605 0.17613 0.18490 0.18952 Alpha virt. eigenvalues -- 0.21258 0.21479 0.22435 0.22997 0.24432 Alpha virt. eigenvalues -- 0.24454 0.26550 0.27790 0.28830 0.29142 Alpha virt. eigenvalues -- 0.30392 0.32489 0.33578 0.34890 0.36111 Alpha virt. eigenvalues -- 0.36126 0.36479 0.38960 0.39186 0.39993 Alpha virt. eigenvalues -- 0.41310 0.41811 0.44092 0.44384 0.47825 Alpha virt. eigenvalues -- 0.49472 0.49744 0.50054 0.54051 0.54551 Alpha virt. eigenvalues -- 0.54847 0.55946 0.58915 0.59001 0.59939 Alpha virt. eigenvalues -- 0.61129 0.61420 0.62568 0.62667 0.66339 Alpha virt. eigenvalues -- 0.67434 0.67833 0.69289 0.69655 0.70994 Alpha virt. eigenvalues -- 0.73199 0.73954 0.74831 0.77623 0.77800 Alpha virt. eigenvalues -- 0.79683 0.81348 0.82465 0.83956 0.84360 Alpha virt. eigenvalues -- 0.84831 0.86643 0.86673 0.88977 0.89914 Alpha virt. eigenvalues -- 0.90036 0.90572 0.95994 0.99353 0.99470 Alpha virt. eigenvalues -- 1.02724 1.06473 1.06887 1.07604 1.10548 Alpha virt. eigenvalues -- 1.11547 1.12953 1.15634 1.18704 1.18948 Alpha virt. eigenvalues -- 1.21077 1.38328 1.43283 1.53641 1.60366 Alpha virt. eigenvalues -- 1.66019 1.74550 1.81380 2.08154 2.87135 Beta occ. eigenvalues -- -14.39204 -10.27076 -10.27075 -10.25440 -10.24484 Beta occ. eigenvalues -- -10.24482 -3.60291 -3.59422 -3.59083 -3.58698 Beta occ. eigenvalues -- -3.58696 -3.58653 -3.58650 -2.24261 -2.24237 Beta occ. eigenvalues -- -2.23839 -2.23362 -2.23285 -2.23163 -2.23103 Beta occ. eigenvalues -- -2.23050 -2.22737 -2.22679 -2.22647 -2.22643 Beta occ. eigenvalues -- -2.22618 -2.22606 -2.22598 -2.22478 -2.22467 Beta occ. eigenvalues -- -2.22342 -2.22341 -2.22278 -2.22277 -0.99231 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 -0.37229 -0.36616 -0.36148 -0.34936 Beta occ. eigenvalues -- -0.34671 -0.34428 -0.34344 -0.34172 -0.33817 Beta occ. eigenvalues -- -0.33453 -0.33068 -0.33012 -0.32887 -0.32849 Beta occ. eigenvalues -- -0.32489 -0.32487 -0.32293 -0.32080 -0.31624 Beta occ. eigenvalues -- -0.30778 -0.30711 -0.30627 -0.30578 -0.30493 Beta occ. eigenvalues -- -0.30484 -0.30437 -0.30363 -0.30225 -0.30082 Beta occ. eigenvalues -- -0.30008 -0.29966 -0.29937 -0.29913 -0.29596 Beta occ. eigenvalues -- -0.28937 -0.28901 -0.28654 -0.27249 -0.25624 Beta occ. eigenvalues -- -0.19212 -0.18770 Beta virt. eigenvalues -- -0.09225 -0.08498 -0.07419 -0.06265 -0.05544 Beta virt. eigenvalues -- -0.04337 -0.02214 -0.01221 -0.00932 -0.00088 Beta virt. eigenvalues -- -0.00033 0.00419 0.03264 0.03386 0.03937 Beta virt. eigenvalues -- 0.04172 0.04225 0.04934 0.05481 0.05503 Beta virt. eigenvalues -- 0.05996 0.06322 0.07355 0.07754 0.08603 Beta virt. eigenvalues -- 0.08706 0.08785 0.09094 0.09847 0.10104 Beta virt. eigenvalues -- 0.10814 0.11025 0.11370 0.12032 0.12135 Beta virt. eigenvalues -- 0.12739 0.13608 0.14140 0.14355 0.14631 Beta virt. eigenvalues -- 0.14673 0.16027 0.17650 0.17870 0.18602 Beta virt. eigenvalues -- 0.19142 0.21416 0.21579 0.22563 0.23067 Beta virt. eigenvalues -- 0.24647 0.24878 0.26649 0.27808 0.29044 Beta virt. eigenvalues -- 0.29164 0.30746 0.32484 0.33701 0.34889 Beta virt. eigenvalues -- 0.36121 0.36177 0.36536 0.38945 0.39231 Beta virt. eigenvalues -- 0.39980 0.41332 0.41808 0.44104 0.44492 Beta virt. eigenvalues -- 0.47888 0.49833 0.49954 0.50102 0.54403 Beta virt. eigenvalues -- 0.54714 0.54969 0.56081 0.59079 0.59192 Beta virt. eigenvalues -- 0.60121 0.61237 0.61598 0.62655 0.62877 Beta virt. eigenvalues -- 0.66689 0.67597 0.67870 0.69341 0.69904 Beta virt. eigenvalues -- 0.71336 0.73389 0.74225 0.75006 0.77690 Beta virt. eigenvalues -- 0.78059 0.79875 0.81508 0.82668 0.84064 Beta virt. eigenvalues -- 0.84668 0.85034 0.86797 0.86974 0.89119 Beta virt. eigenvalues -- 0.90007 0.90096 0.90692 0.96169 0.99659 Beta virt. eigenvalues -- 0.99711 1.02725 1.06480 1.07114 1.07644 Beta virt. eigenvalues -- 1.10630 1.11634 1.12944 1.15783 1.18723 Beta virt. eigenvalues -- 1.18982 1.21148 1.38296 1.43299 1.53787 Beta virt. eigenvalues -- 1.60545 1.66053 1.74626 1.81439 2.08302 Beta virt. eigenvalues -- 2.87157 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28886 -0.27348 -0.25859 -0.19922 -0.19537 1 1 Ag 1S 0.00000 0.00200 -0.00315 0.00000 -0.00270 2 2S 0.00003 -0.18800 0.11165 0.00004 -0.26172 3 3S 0.00001 -0.00492 0.02337 -0.00002 0.02469 4 4PX 0.00001 -0.02498 -0.04662 -0.00001 0.05383 5 4PY 0.01881 0.00000 0.00000 -0.04614 -0.00001 6 4PZ 0.00163 -0.00001 -0.00001 -0.00223 0.00002 7 5PX 0.00000 0.02478 0.03989 0.00000 -0.05111 8 5PY -0.03495 0.00000 0.00001 0.08822 0.00002 9 5PZ -0.00358 0.00002 0.00000 0.00477 -0.00003 10 6PX 0.00000 0.01706 0.02043 -0.00001 0.01362 11 6PY -0.01036 0.00002 0.00003 0.01950 0.00000 12 6PZ 0.00005 0.00000 -0.00003 -0.00161 0.00002 13 7D 0 0.00009 -0.23559 0.02627 0.00000 -0.01746 14 7D+1 0.00063 0.00032 0.00014 -0.00340 -0.00005 15 7D-1 0.00021 -0.00806 -0.01122 -0.00002 0.01210 16 7D+2 -0.00002 0.53898 0.14928 0.00006 -0.11121 17 7D-2 0.15661 0.00000 -0.00001 -0.12775 -0.00003 18 8D 0 0.00003 -0.06686 0.00640 0.00000 0.00165 19 8D+1 0.00024 0.00009 0.00004 -0.00121 -0.00002 20 8D-1 0.00005 -0.00231 -0.00339 -0.00001 0.00299 21 8D+2 -0.00001 0.15175 0.04454 0.00002 -0.03785 22 8D-2 0.04401 0.00000 0.00000 -0.03867 -0.00001 23 2 Ag 1S 0.00000 0.00247 -0.00504 0.00000 -0.00023 24 2S -0.00001 -0.05157 0.31712 0.00001 -0.05031 25 3S -0.00002 0.04733 -0.08836 0.00001 -0.01092 26 4PX 0.00000 0.00463 0.00054 0.00003 -0.08972 27 4PY -0.00202 0.00000 0.00000 -0.08166 -0.00003 28 4PZ -0.00212 0.00000 0.00001 0.00027 0.00003 29 5PX 0.00001 -0.02023 -0.01190 -0.00005 0.14472 30 5PY 0.00640 -0.00001 0.00000 0.13450 0.00005 31 5PZ 0.00646 0.00000 0.00000 -0.00028 -0.00005 32 6PX -0.00001 0.06586 0.02244 0.00000 -0.00096 33 6PY 0.00111 0.00002 -0.00006 -0.00582 -0.00001 34 6PZ -0.00164 -0.00001 0.00003 -0.00020 0.00000 35 7D 0 -0.00003 -0.00164 0.17066 -0.00001 -0.00996 36 7D+1 -0.00479 0.00006 0.00012 0.01523 0.00005 37 7D-1 -0.00026 0.01744 0.00550 0.00002 0.01472 38 7D+2 -0.00024 -0.27205 -0.07252 0.00001 -0.00128 39 7D-2 0.50116 -0.00007 -0.00002 0.00249 0.00001 40 8D 0 -0.00001 -0.00296 0.04250 0.00000 -0.00094 41 8D+1 -0.00122 0.00001 0.00003 0.00397 0.00002 42 8D-1 -0.00007 0.00484 0.00166 0.00001 0.00372 43 8D+2 -0.00006 -0.06684 -0.01746 0.00000 -0.00191 44 8D-2 0.12891 -0.00002 -0.00001 0.00079 0.00000 45 3 Ag 1S 0.00060 0.00004 -0.00315 0.00466 -0.00289 46 2S -0.01789 -0.07507 0.17867 0.30262 -0.20782 47 3S 0.00753 -0.05040 0.04584 0.07294 -0.07755 48 4PX -0.00064 -0.01613 -0.01983 -0.02131 -0.02006 49 4PY -0.01356 -0.01008 0.02194 0.00480 -0.02687 50 4PZ -0.00041 -0.00053 0.00244 0.00334 -0.00104 51 5PX 0.00099 0.03165 0.02251 0.02122 0.05698 52 5PY 0.02642 0.01570 -0.02226 0.02139 0.03138 53 5PZ 0.00025 0.00047 -0.00104 -0.00227 -0.00132 54 6PX -0.00187 -0.02673 -0.01042 -0.00492 0.02933 55 6PY 0.00238 -0.00399 -0.01154 0.01296 0.01129 56 6PZ 0.00000 0.00181 0.00296 0.00433 -0.00206 57 7D 0 -0.06172 -0.07430 0.11102 0.04532 -0.02632 58 7D+1 0.00631 0.01740 0.02030 0.01620 0.00531 59 7D-1 0.04166 0.00943 -0.01164 -0.00273 0.00971 60 7D+2 -0.22865 0.03685 0.02468 -0.06584 -0.09803 61 7D-2 -0.27193 0.23480 0.09295 0.01386 0.03344 62 8D 0 -0.01597 -0.02068 0.03212 0.00888 -0.00512 63 8D+1 0.00203 0.00490 0.00630 0.00444 0.00198 64 8D-1 0.01130 0.00272 -0.00384 -0.00029 0.00262 65 8D+2 -0.06403 0.00863 0.00705 -0.02041 -0.02957 66 8D-2 -0.07458 0.06561 0.02852 0.00434 0.01053 67 4 Ag 1S -0.00084 0.00099 -0.00267 0.00482 0.00323 68 2S 0.01401 -0.02332 0.20309 0.29418 0.17582 69 3S -0.01874 0.00696 0.06809 0.07890 0.05135 70 4PX -0.00038 0.00541 0.01460 0.02280 -0.03118 71 4PY 0.01238 -0.00755 0.02431 0.00428 0.02763 72 4PZ -0.00040 -0.00031 -0.00309 -0.00343 -0.00090 73 5PX 0.00074 -0.01332 -0.01798 -0.02844 0.07207 74 5PY -0.02160 0.00635 -0.02787 0.01888 -0.03586 75 5PZ 0.00007 0.00201 0.00236 0.00265 -0.00119 76 6PX -0.00313 -0.01870 -0.00956 0.00335 0.01749 77 6PY -0.00009 0.01579 -0.00291 0.01034 -0.00940 78 6PZ -0.00043 0.00198 -0.00118 -0.00416 -0.00131 79 7D 0 0.04859 -0.01236 0.12510 0.04391 0.02093 80 7D+1 -0.00601 0.02536 0.01951 0.01621 -0.01184 81 7D-1 0.04017 -0.01003 0.01505 0.00260 0.01137 82 7D+2 0.19640 -0.04182 0.01422 -0.06634 0.09587 83 7D-2 -0.28497 -0.03161 -0.03215 -0.01209 0.06391 84 8D 0 0.01244 -0.00543 0.03540 0.00851 0.00456 85 8D+1 -0.00188 0.00627 0.00574 0.00459 -0.00385 86 8D-1 0.01085 -0.00299 0.00481 0.00009 0.00300 87 8D+2 0.05483 -0.01246 0.00421 -0.02127 0.02821 88 8D-2 -0.07825 -0.00829 -0.01039 -0.00492 0.02011 89 5 Ag 1S 0.00000 0.00138 -0.00380 0.00000 0.00520 90 2S 0.00000 -0.05191 0.19930 -0.00007 0.35576 91 3S 0.00002 -0.02837 0.03060 0.00000 0.04475 92 4PX 0.00000 -0.01224 0.02709 0.00000 0.01760 93 4PY -0.01994 0.00000 0.00001 -0.04655 0.00000 94 4PZ 0.00200 0.00001 -0.00001 0.00270 -0.00001 95 5PX 0.00000 0.01972 -0.02732 -0.00002 0.00303 96 5PY 0.03707 0.00000 -0.00001 0.08517 0.00002 97 5PZ -0.00431 -0.00001 0.00001 -0.00549 0.00000 98 6PX -0.00001 0.01487 0.00107 -0.00001 0.01922 99 6PY 0.01537 -0.00002 0.00001 0.00896 0.00001 100 6PZ -0.00035 -0.00001 0.00000 0.00261 -0.00001 101 7D 0 0.00003 -0.06396 0.11392 -0.00001 0.05077 102 7D+1 -0.00723 -0.00012 0.00008 -0.00537 0.00003 103 7D-1 -0.00008 -0.01219 0.01140 -0.00006 0.01278 104 7D+2 0.00005 0.11340 0.00284 -0.00005 0.03541 105 7D-2 0.15799 -0.00001 0.00000 0.12998 0.00004 106 8D 0 0.00001 -0.01599 0.03254 0.00000 0.00816 107 8D+1 -0.00210 -0.00003 0.00002 -0.00188 0.00000 108 8D-1 -0.00002 -0.00287 0.00343 -0.00002 0.00279 109 8D+2 0.00001 0.03061 -0.00089 -0.00002 0.01137 110 8D-2 0.04490 0.00000 0.00000 0.04079 0.00001 111 6 Ag 1S 0.00084 0.00099 -0.00267 -0.00482 0.00323 112 2S -0.01402 -0.02330 0.20309 -0.29423 0.17574 113 3S 0.01872 0.00695 0.06804 -0.07893 0.05132 114 4PX 0.00038 0.00541 0.01461 -0.02279 -0.03118 115 4PY 0.01238 0.00755 -0.02431 0.00429 -0.02764 116 4PZ -0.00039 0.00030 0.00307 -0.00341 0.00092 117 5PX -0.00073 -0.01334 -0.01799 0.02841 0.07207 118 5PY -0.02160 -0.00636 0.02785 0.01887 0.03588 119 5PZ 0.00007 -0.00199 -0.00235 0.00263 0.00113 120 6PX 0.00314 -0.01874 -0.00955 -0.00336 0.01750 121 6PY -0.00008 -0.01581 0.00289 0.01034 0.00941 122 6PZ -0.00043 -0.00195 0.00115 -0.00415 0.00129 123 7D 0 -0.04866 -0.01228 0.12514 -0.04394 0.02091 124 7D+1 -0.00601 -0.02527 -0.01933 0.01607 0.01180 125 7D-1 -0.03989 -0.01005 0.01502 -0.00258 0.01141 126 7D+2 -0.19614 -0.04197 0.01417 0.06633 0.09595 127 7D-2 -0.28499 0.03159 0.03218 -0.01204 -0.06385 128 8D 0 -0.01245 -0.00541 0.03541 -0.00852 0.00456 129 8D+1 -0.00187 -0.00625 -0.00569 0.00455 0.00383 130 8D-1 -0.01077 -0.00299 0.00479 -0.00008 0.00301 131 8D+2 -0.05476 -0.01250 0.00419 0.02127 0.02823 132 8D-2 -0.07826 0.00828 0.01040 -0.00490 -0.02009 133 7 Ag 1S -0.00060 0.00004 -0.00316 -0.00466 -0.00289 134 2S 0.01791 -0.07504 0.17868 -0.30254 -0.20794 135 3S -0.00750 -0.05040 0.04583 -0.07289 -0.07759 136 4PX 0.00064 -0.01613 -0.01982 0.02132 -0.02007 137 4PY -0.01357 0.01007 -0.02195 0.00480 0.02687 138 4PZ -0.00042 0.00052 -0.00243 0.00331 0.00105 139 5PX -0.00098 0.03164 0.02250 -0.02125 0.05699 140 5PY 0.02643 -0.01568 0.02227 0.02139 -0.03137 141 5PZ 0.00026 -0.00045 0.00103 -0.00225 0.00129 142 6PX 0.00189 -0.02676 -0.01046 0.00491 0.02935 143 6PY 0.00238 0.00400 0.01155 0.01297 -0.01129 144 6PZ 0.00001 -0.00180 -0.00293 0.00432 0.00204 145 7D 0 0.06175 -0.07428 0.11105 -0.04534 -0.02634 146 7D+1 0.00594 -0.01726 -0.02012 0.01610 -0.00524 147 7D-1 -0.04143 0.00927 -0.01159 0.00272 0.00971 148 7D+2 0.22874 0.03706 0.02474 0.06587 -0.09801 149 7D-2 -0.27185 -0.23473 -0.09293 0.01391 -0.03350 150 8D 0 0.01597 -0.02068 0.03213 -0.00889 -0.00513 151 8D+1 0.00193 -0.00486 -0.00624 0.00441 -0.00196 152 8D-1 -0.01123 0.00268 -0.00382 0.00029 0.00262 153 8D+2 0.06406 0.00868 0.00707 0.02042 -0.02956 154 8D-2 -0.07455 -0.06560 -0.02851 0.00435 -0.01054 155 8 N 1S -0.00001 0.03573 0.01876 0.00001 -0.02135 156 2S 0.00001 -0.08031 -0.04262 -0.00001 0.04859 157 3S 0.00002 -0.12036 -0.06386 -0.00002 0.08682 158 4PX 0.00005 -0.26055 -0.12296 -0.00003 0.11584 159 4PY 0.00486 0.00002 0.00001 -0.00380 -0.00001 160 4PZ -0.00256 -0.00013 -0.00004 0.00078 0.00005 161 5PX 0.00003 -0.13489 -0.08226 -0.00002 0.09004 162 5PY -0.00352 0.00000 0.00001 0.01299 -0.00001 163 5PZ -0.00152 -0.00006 -0.00003 0.00212 0.00004 164 9 C 1S 0.00192 -0.01298 -0.00425 -0.00380 0.00127 165 2S -0.00454 0.03248 0.00950 0.00960 -0.00264 166 3S -0.01532 0.03964 0.00705 0.03379 0.01615 167 4PX -0.00801 0.08359 0.02788 0.01310 -0.00843 168 4PY 0.00042 0.02988 0.02180 -0.00708 -0.03301 169 4PZ -0.00196 0.00416 0.00285 0.00109 -0.00422 170 5PX 0.00085 -0.01223 -0.00266 0.01038 -0.00218 171 5PY 0.00501 -0.01464 -0.00733 -0.01330 -0.00237 172 5PZ -0.00025 -0.00177 -0.00079 -0.00075 -0.00034 173 10 C 1S -0.00091 0.01059 0.00445 0.00160 -0.00376 174 2S 0.00184 -0.02545 -0.01077 -0.00374 0.00990 175 3S 0.00710 -0.05928 -0.02298 -0.00934 0.01377 176 4PX 0.00507 -0.09104 -0.03582 -0.00801 0.02339 177 4PY 0.00009 -0.00109 -0.00178 -0.00003 0.00135 178 4PZ 0.00144 0.00016 -0.00020 -0.00016 0.00053 179 5PX 0.00379 -0.03321 -0.01768 -0.00275 0.01529 180 5PY -0.00128 0.01309 0.00590 -0.00041 -0.00899 181 5PZ 0.00035 0.00178 0.00072 0.00011 -0.00094 182 11 C 1S 0.00000 -0.00130 0.00051 0.00000 -0.00234 183 2S 0.00000 0.00304 -0.00134 0.00000 0.00506 184 3S 0.00000 -0.01558 -0.01406 -0.00001 0.03013 185 4PX -0.00001 0.02411 0.00516 0.00000 0.00350 186 4PY 0.00179 0.00000 0.00000 -0.00479 0.00000 187 4PZ 0.00342 0.00002 -0.00001 -0.00260 0.00000 188 5PX 0.00000 0.01531 0.01089 0.00000 -0.00720 189 5PY -0.00003 0.00000 0.00000 -0.00547 0.00000 190 5PZ 0.00132 0.00001 0.00000 -0.00195 0.00000 191 12 C 1S 0.00091 0.01059 0.00445 -0.00160 -0.00376 192 2S -0.00183 -0.02546 -0.01076 0.00373 0.00990 193 3S -0.00708 -0.05928 -0.02297 0.00933 0.01378 194 4PX -0.00504 -0.09104 -0.03582 0.00800 0.02339 195 4PY 0.00009 0.00110 0.00179 -0.00003 -0.00135 196 4PZ 0.00142 -0.00024 0.00016 -0.00015 -0.00051 197 5PX -0.00378 -0.03321 -0.01768 0.00275 0.01530 198 5PY -0.00127 -0.01308 -0.00590 -0.00042 0.00899 199 5PZ 0.00034 -0.00181 -0.00074 0.00011 0.00096 200 13 C 1S -0.00191 -0.01299 -0.00425 0.00380 0.00127 201 2S 0.00453 0.03248 0.00950 -0.00960 -0.00263 202 3S 0.01531 0.03965 0.00705 -0.03380 0.01614 203 4PX 0.00798 0.08359 0.02787 -0.01310 -0.00842 204 4PY 0.00044 -0.02988 -0.02181 -0.00710 0.03302 205 4PZ -0.00196 -0.00410 -0.00281 0.00108 0.00420 206 5PX -0.00085 -0.01222 -0.00267 -0.01039 -0.00217 207 5PY 0.00500 0.01464 0.00732 -0.01330 0.00237 208 5PZ -0.00025 0.00175 0.00080 -0.00076 0.00033 209 14 H 1S 0.00000 -0.02251 -0.00721 0.00000 0.00182 210 2S 0.00000 -0.02084 -0.00220 0.00000 -0.00552 211 15 H 1S -0.00279 0.04097 0.01431 0.00494 -0.00843 212 2S 0.00399 0.04481 0.02108 -0.01446 -0.02852 213 16 H 1S -0.00058 0.02021 0.00956 -0.00013 -0.00854 214 2S -0.00107 0.03418 0.01559 -0.00020 -0.01766 215 17 H 1S 0.00058 0.02021 0.00956 0.00013 -0.00854 216 2S 0.00105 0.03418 0.01559 0.00022 -0.01766 217 18 H 1S 0.00278 0.04097 0.01431 -0.00493 -0.00843 218 2S -0.00400 0.04481 0.02108 0.01448 -0.02852 88 89 90 91 92 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.12816 -0.08722 -0.07421 -0.06741 -0.05545 1 1 Ag 1S 0.00000 0.00728 0.00000 -0.00751 -0.00001 2 2S -0.00004 0.23298 0.00004 -0.15074 0.00128 3 3S -0.00001 0.08956 -0.00006 -0.00911 -0.00294 4 4PX 0.00001 -0.02966 0.00001 -0.01550 0.00021 5 4PY -0.06950 -0.00001 0.00368 -0.00001 0.00000 6 4PZ -0.00856 -0.00001 -0.02708 0.00002 0.00000 7 5PX -0.00002 0.03260 -0.00006 0.05010 0.00136 8 5PY 0.15314 0.00002 -0.01170 0.00003 0.00002 9 5PZ 0.01816 0.00002 0.08322 -0.00005 0.00001 10 6PX 0.00001 -0.02397 -0.00004 0.03601 0.00750 11 6PY -0.06527 -0.00006 0.00352 0.00000 -0.00052 12 6PZ -0.00467 0.00000 0.01678 0.00004 -0.00010 13 7D 0 0.00000 -0.02167 0.00004 0.03230 -0.00609 14 7D+1 -0.00937 0.00003 0.06044 -0.00003 0.00000 15 7D-1 -0.00004 -0.00315 -0.00001 0.00936 -0.02572 16 7D+2 0.00001 0.01293 0.00001 -0.14734 -0.00176 17 7D-2 -0.04342 -0.00001 -0.00804 -0.00002 0.00001 18 8D 0 0.00000 -0.00811 0.00001 0.01212 -0.00042 19 8D+1 -0.00276 0.00001 0.01547 -0.00001 0.00000 20 8D-1 -0.00001 -0.00024 0.00000 0.00159 -0.00031 21 8D+2 0.00000 0.00712 0.00001 -0.04036 -0.00030 22 8D-2 -0.01154 0.00000 -0.00231 -0.00001 0.00000 23 2 Ag 1S 0.00000 0.00638 0.00000 0.01525 -0.00008 24 2S -0.00002 0.18783 -0.00008 0.34629 -0.00566 25 3S -0.00001 0.03839 -0.00002 0.02999 -0.00894 26 4PX -0.00001 0.01576 0.00000 -0.02268 0.00056 27 4PY 0.00082 0.00000 0.00038 -0.00001 0.00000 28 4PZ -0.01056 0.00001 -0.00861 0.00000 0.00000 29 5PX 0.00001 -0.02372 -0.00001 0.05269 -0.00469 30 5PY 0.00436 0.00001 -0.00057 0.00001 0.00000 31 5PZ 0.02493 -0.00001 0.01636 0.00003 0.00001 32 6PX 0.00002 -0.00662 -0.00018 -0.11914 0.01167 33 6PY 0.00933 -0.00002 0.03212 -0.00001 -0.00014 34 6PZ -0.00144 -0.00001 0.02306 0.00003 0.00000 35 7D 0 0.00000 -0.00499 0.00000 -0.02499 0.00000 36 7D+1 -0.00093 0.00003 0.01222 -0.00004 0.00000 37 7D-1 -0.00006 -0.00266 0.00000 0.00569 -0.00332 38 7D+2 -0.00003 -0.13958 -0.00002 0.07310 -0.00002 39 7D-2 0.15406 -0.00002 -0.00285 0.00003 0.00000 40 8D 0 0.00000 -0.00364 0.00000 -0.00951 0.00044 41 8D+1 -0.00022 0.00001 0.00299 -0.00001 0.00000 42 8D-1 -0.00002 -0.00061 0.00000 0.00100 -0.00107 43 8D+2 -0.00001 -0.04105 0.00000 0.02067 -0.00029 44 8D-2 0.04654 0.00000 -0.00062 0.00001 0.00000 45 3 Ag 1S 0.01184 -0.01071 0.00008 -0.00814 0.00053 46 2S 0.28089 -0.16012 -0.00050 -0.11058 0.00212 47 3S 0.21334 -0.14333 -0.00157 -0.22043 -0.01327 48 4PX 0.04178 0.02967 -0.00076 -0.05731 0.00005 49 4PY -0.00154 0.06449 -0.00003 0.02879 -0.00036 50 4PZ -0.00579 -0.00080 -0.00699 0.00526 -0.00368 51 5PX -0.11123 -0.06238 0.00078 0.14855 0.00056 52 5PY 0.03247 -0.16062 -0.00121 -0.07883 0.00326 53 5PZ 0.01745 0.00017 0.01809 -0.01142 0.00749 54 6PX -0.09005 0.01358 0.01005 0.15313 -0.01548 55 6PY -0.00750 -0.06023 0.01679 -0.00042 -0.01505 56 6PZ 0.00853 -0.00007 -0.01882 -0.01425 0.05127 57 7D 0 -0.01248 0.01567 0.00159 0.01641 -0.00071 58 7D+1 -0.00990 -0.00972 0.00233 0.00718 0.00334 59 7D-1 0.00471 -0.00943 0.01168 -0.00123 -0.00124 60 7D+2 0.01234 0.05829 0.00036 0.00035 0.00015 61 7D-2 -0.01736 0.02109 0.00059 0.04054 -0.00138 62 8D 0 -0.00622 0.00714 0.00041 0.00762 0.00024 63 8D+1 -0.00331 -0.00254 0.00126 0.00290 -0.00093 64 8D-1 0.00158 -0.00307 0.00387 -0.00117 0.00013 65 8D+2 0.00335 0.01936 0.00013 -0.00204 -0.00026 66 8D-2 -0.00692 0.00688 0.00026 0.01270 -0.00029 67 4 Ag 1S -0.01275 -0.01278 0.00007 -0.00077 -0.00010 68 2S -0.29554 -0.21301 0.00250 0.03727 0.00080 69 3S -0.20729 -0.19812 0.00129 -0.04859 0.01792 70 4PX 0.03636 -0.02700 -0.00098 0.04805 -0.00053 71 4PY -0.00013 0.05875 -0.00053 0.02275 -0.00078 72 4PZ -0.00507 -0.00052 -0.00344 -0.00123 -0.00092 73 5PX -0.09421 0.05402 0.00168 -0.10844 -0.00021 74 5PY -0.02569 -0.15563 0.00283 -0.03788 0.00006 75 5PZ 0.01613 0.00392 0.00756 -0.00226 0.00403 76 6PX -0.06685 -0.01276 0.03097 -0.00033 -0.02043 77 6PY 0.01083 -0.04123 -0.01260 -0.06389 0.01604 78 6PZ 0.00759 0.00109 0.01235 0.00069 -0.02070 79 7D 0 0.01184 0.01836 -0.00120 0.00231 -0.00058 80 7D+1 0.00986 -0.00806 0.00311 0.00495 0.00192 81 7D-1 0.00433 0.00866 0.00322 0.00417 -0.00038 82 7D+2 -0.01383 0.03314 0.00001 0.03531 -0.00036 83 7D-2 -0.01823 -0.01487 0.00076 -0.07417 0.00070 84 8D 0 0.00597 0.00796 -0.00029 0.00366 -0.00032 85 8D+1 0.00304 -0.00195 0.00071 0.00226 0.00063 86 8D-1 0.00168 0.00304 0.00089 0.00167 0.00000 87 8D+2 -0.00132 0.01180 0.00012 0.00824 -0.00006 88 8D-2 -0.00684 -0.00465 0.00017 -0.02047 0.00053 89 5 Ag 1S 0.00000 0.00913 0.00000 -0.01723 -0.00001 90 2S -0.00003 0.24373 0.00008 -0.26082 0.00130 91 3S -0.00004 0.17236 0.00015 -0.29637 0.02369 92 4PX -0.00002 -0.00599 -0.00002 0.08077 -0.00111 93 4PY 0.07136 0.00001 -0.00113 0.00001 0.00000 94 4PZ -0.00929 0.00000 -0.00309 -0.00005 0.00000 95 5PX 0.00003 0.04693 0.00005 -0.21916 0.00013 96 5PY -0.15506 -0.00001 0.00395 -0.00003 -0.00002 97 5PZ 0.01919 -0.00003 0.00800 0.00013 0.00001 98 6PX -0.00002 0.03061 -0.00001 -0.11365 0.01363 99 6PY 0.05786 0.00007 -0.03678 0.00000 0.00052 100 6PZ -0.00514 -0.00002 -0.00877 0.00007 -0.00008 101 7D 0 -0.00001 -0.01352 -0.00001 0.03023 -0.00012 102 7D+1 0.00990 0.00000 0.00458 0.00006 0.00000 103 7D-1 0.00002 -0.00093 0.00000 0.00003 -0.00040 104 7D+2 0.00002 -0.03410 0.00002 -0.06071 0.00109 105 7D-2 -0.04584 -0.00001 0.00019 -0.00002 0.00000 106 8D 0 0.00000 -0.00504 0.00000 0.01200 -0.00022 107 8D+1 0.00315 0.00000 0.00114 0.00002 0.00000 108 8D-1 0.00001 -0.00069 0.00000 0.00066 0.00006 109 8D+2 0.00001 -0.00755 0.00001 -0.02025 0.00060 110 8D-2 -0.01362 0.00000 -0.00010 -0.00001 0.00000 111 6 Ag 1S 0.01276 -0.01278 -0.00007 -0.00077 -0.00010 112 2S 0.29559 -0.21292 -0.00254 0.03726 0.00079 113 3S 0.20730 -0.19804 -0.00129 -0.04859 0.01770 114 4PX -0.03636 -0.02700 0.00095 0.04807 -0.00053 115 4PY -0.00013 -0.05876 -0.00052 -0.02273 0.00078 116 4PZ -0.00503 0.00055 -0.00344 0.00117 0.00092 117 5PX 0.09420 0.05402 -0.00162 -0.10846 -0.00023 118 5PY -0.02570 0.15564 0.00282 0.03784 -0.00010 119 5PZ 0.01605 -0.00397 0.00756 0.00241 -0.00402 120 6PX 0.06687 -0.01266 -0.03087 -0.00031 -0.01951 121 6PY 0.01085 0.04127 -0.01255 0.06392 -0.01555 122 6PZ 0.00750 -0.00108 0.01238 -0.00066 0.02080 123 7D 0 -0.01186 0.01834 0.00119 0.00233 -0.00058 124 7D+1 0.00983 0.00805 0.00312 -0.00497 -0.00192 125 7D-1 -0.00431 0.00865 -0.00322 0.00408 -0.00039 126 7D+2 0.01383 0.03315 -0.00002 0.03526 -0.00036 127 7D-2 -0.01824 0.01488 0.00072 0.07420 -0.00070 128 8D 0 -0.00598 0.00795 0.00029 0.00367 -0.00032 129 8D+1 0.00303 0.00195 0.00071 -0.00225 -0.00063 130 8D-1 -0.00167 0.00303 -0.00089 0.00164 0.00000 131 8D+2 0.00132 0.01180 -0.00012 0.00823 -0.00005 132 8D-2 -0.00684 0.00465 0.00015 0.02048 -0.00053 133 7 Ag 1S -0.01184 -0.01071 -0.00008 -0.00814 0.00053 134 2S -0.28081 -0.16021 0.00056 -0.11057 0.00213 135 3S -0.21324 -0.14342 0.00168 -0.22038 -0.01336 136 4PX -0.04179 0.02968 0.00079 -0.05731 0.00005 137 4PY -0.00154 -0.06449 -0.00002 -0.02880 0.00036 138 4PZ -0.00577 0.00079 -0.00698 -0.00523 0.00367 139 5PX 0.11124 -0.06239 -0.00087 0.14853 0.00054 140 5PY 0.03247 0.16063 -0.00123 0.07886 -0.00324 141 5PZ 0.01738 -0.00015 0.01808 0.01136 -0.00746 142 6PX 0.09007 0.01366 -0.01002 0.15317 -0.01452 143 6PY -0.00750 0.06019 0.01671 0.00043 0.01454 144 6PZ 0.00853 0.00008 -0.01880 0.01416 -0.05113 145 7D 0 0.01249 0.01567 -0.00159 0.01642 -0.00071 146 7D+1 -0.00983 0.00967 0.00234 -0.00716 -0.00334 147 7D-1 -0.00473 -0.00937 -0.01168 -0.00121 -0.00125 148 7D+2 -0.01235 0.05831 -0.00036 0.00037 0.00016 149 7D-2 -0.01737 -0.02106 0.00061 -0.04055 0.00138 150 8D 0 0.00622 0.00714 -0.00042 0.00762 0.00024 151 8D+1 -0.00330 0.00253 0.00126 -0.00289 0.00093 152 8D-1 -0.00158 -0.00305 -0.00387 -0.00116 0.00013 153 8D+2 -0.00335 0.01936 -0.00013 -0.00203 -0.00026 154 8D-2 -0.00692 -0.00687 0.00026 -0.01270 0.00029 155 8 N 1S 0.00000 0.01482 0.00000 -0.01913 0.00017 156 2S 0.00000 -0.03527 -0.00001 0.04791 -0.00040 157 3S 0.00001 -0.06997 -0.00002 0.08684 -0.00133 158 4PX 0.00001 -0.06086 -0.00022 0.08126 -0.00089 159 4PY -0.00273 0.00000 -0.05492 -0.00002 0.00000 160 4PZ 0.00056 -0.00004 0.42745 0.00017 0.00000 161 5PX 0.00001 -0.05145 -0.00020 0.05894 0.00067 162 5PY 0.02762 0.00001 -0.04828 -0.00002 -0.00001 163 5PZ 0.00454 -0.00004 0.37221 0.00014 0.00000 164 9 C 1S -0.00745 -0.00160 0.00002 -0.00631 0.00010 165 2S 0.01862 0.00246 -0.00016 0.01678 -0.00035 166 3S 0.07808 0.00679 0.00044 0.06580 -0.00015 167 4PX 0.02304 0.00393 0.00015 0.01947 -0.00007 168 4PY -0.02295 0.01720 0.03651 -0.05006 0.05261 169 4PZ -0.00313 0.00118 -0.28354 -0.01095 -0.40364 170 5PX 0.02042 -0.00184 -0.00119 0.04423 -0.00103 171 5PY -0.02157 -0.00218 0.02696 -0.02738 0.05447 172 5PZ -0.00328 -0.00198 -0.20674 -0.00848 -0.41156 173 10 C 1S 0.00289 0.00244 0.00000 -0.00352 0.00004 174 2S -0.00734 -0.00592 0.00004 0.00805 -0.00007 175 3S -0.01349 -0.01855 -0.00036 0.04403 -0.00123 176 4PX -0.01390 -0.01193 0.00013 0.00579 -0.00028 177 4PY -0.00107 0.00064 0.02424 -0.00505 -0.05119 178 4PZ -0.00022 0.00184 -0.18774 0.00441 0.39766 179 5PX -0.01387 -0.01850 -0.00089 0.02052 -0.00064 180 5PY -0.00651 0.01075 0.02819 -0.01795 -0.05588 181 5PZ -0.00089 0.00323 -0.21803 0.00293 0.42934 182 11 C 1S 0.00000 0.00191 0.00000 -0.00535 0.00003 183 2S 0.00000 -0.00374 0.00000 0.01165 -0.00011 184 3S 0.00000 -0.03262 -0.00002 0.06467 0.00036 185 4PX 0.00000 -0.00271 -0.00022 0.00699 -0.00003 186 4PY -0.01119 0.00000 -0.05925 -0.00001 0.00000 187 4PZ -0.00109 -0.00002 0.45935 0.00013 0.00000 188 5PX 0.00000 0.01006 -0.00023 -0.00557 0.00027 189 5PY -0.00293 0.00000 -0.06065 -0.00001 0.00002 190 5PZ -0.00008 -0.00001 0.47846 0.00013 0.00000 191 12 C 1S -0.00289 0.00243 0.00000 -0.00352 0.00004 192 2S 0.00734 -0.00592 -0.00005 0.00805 -0.00007 193 3S 0.01348 -0.01855 0.00035 0.04404 -0.00124 194 4PX 0.01391 -0.01192 0.00005 0.00579 0.00009 195 4PY -0.00108 -0.00064 0.02424 0.00506 0.05119 196 4PZ -0.00020 -0.00184 -0.18773 -0.00451 -0.39766 197 5PX 0.01387 -0.01850 0.00108 0.02054 -0.00021 198 5PY -0.00651 -0.01076 0.02818 0.01796 0.05590 199 5PZ -0.00087 -0.00323 -0.21803 -0.00303 -0.42933 200 13 C 1S 0.00745 -0.00160 -0.00001 -0.00632 0.00010 201 2S -0.01864 0.00246 0.00015 0.01679 -0.00035 202 3S -0.07810 0.00678 -0.00048 0.06581 -0.00014 203 4PX -0.02305 0.00393 0.00010 0.01947 -0.00045 204 4PY -0.02296 -0.01720 0.03649 0.05009 -0.05261 205 4PZ -0.00316 -0.00116 -0.28355 0.01083 0.40363 206 5PX -0.02044 -0.00186 0.00137 0.04425 -0.00140 207 5PY -0.02158 0.00219 0.02695 0.02739 -0.05447 208 5PZ -0.00330 0.00200 -0.20675 0.00841 0.41155 209 14 H 1S 0.00000 -0.00050 0.00000 -0.00416 0.00003 210 2S 0.00000 0.00899 0.00001 -0.02453 0.00025 211 15 H 1S 0.00770 0.00456 -0.00001 -0.00391 -0.00002 212 2S -0.03602 0.00925 0.00029 -0.07384 0.00127 213 16 H 1S -0.00132 0.00454 0.00000 -0.00785 0.00008 214 2S -0.00894 0.01318 -0.00021 -0.03185 0.00014 215 17 H 1S 0.00132 0.00454 0.00000 -0.00786 0.00008 216 2S 0.00894 0.01318 0.00022 -0.03185 0.00014 217 18 H 1S -0.00770 0.00456 0.00002 -0.00391 -0.00002 218 2S 0.03604 0.00925 -0.00026 -0.07385 0.00126 93 (A)--V EIGENVALUES -- -0.04498 1 1 Ag 1S -0.00001 2 2S -0.00019 3 3S -0.00015 4 4PX 0.00003 5 4PY 0.01212 6 4PZ -0.05562 7 5PX -0.00007 8 5PY -0.03248 9 5PZ 0.14631 10 6PX 0.00000 11 6PY -0.00906 12 6PZ 0.10553 13 7D 0 0.00001 14 7D+1 -0.05509 15 7D-1 0.00000 16 7D+2 -0.00002 17 7D-2 0.00261 18 8D 0 0.00001 19 8D+1 -0.01539 20 8D-1 0.00000 21 8D+2 -0.00001 22 8D-2 0.00031 23 2 Ag 1S 0.00000 24 2S 0.00006 25 3S 0.00013 26 4PX -0.00006 27 4PY -0.00095 28 4PZ -0.08220 29 5PX 0.00012 30 5PY 0.00155 31 5PZ 0.21352 32 6PX 0.00006 33 6PY -0.01486 34 6PZ -0.08858 35 7D 0 0.00001 36 7D+1 -0.00093 37 7D-1 -0.00001 38 7D+2 0.00001 39 7D-2 -0.01473 40 8D 0 0.00000 41 8D+1 0.00019 42 8D-1 0.00000 43 8D+2 0.00000 44 8D-2 -0.00291 45 3 Ag 1S -0.00065 46 2S -0.00863 47 3S 0.00707 48 4PX -0.01009 49 4PY 0.00401 50 4PZ -0.06020 51 5PX 0.03104 52 5PY -0.01506 53 5PZ 0.16579 54 6PX 0.02063 55 6PY -0.02217 56 6PZ 0.13038 57 7D 0 0.00929 58 7D+1 -0.01863 59 7D-1 0.03610 60 7D+2 0.00047 61 7D-2 0.00233 62 8D 0 0.00234 63 8D+1 -0.00666 64 8D-1 0.01099 65 8D+2 0.00008 66 8D-2 0.00104 67 4 Ag 1S 0.00071 68 2S 0.00998 69 3S -0.00694 70 4PX -0.00919 71 4PY -0.00392 72 4PZ -0.05911 73 5PX 0.02782 74 5PY 0.01546 75 5PZ 0.16317 76 6PX 0.00777 77 6PY 0.01928 78 6PZ 0.09982 79 7D 0 -0.01037 80 7D+1 0.02072 81 7D-1 0.03670 82 7D+2 -0.00062 83 7D-2 0.00264 84 8D 0 -0.00242 85 8D+1 0.00611 86 8D-1 0.01099 87 8D+2 -0.00043 88 8D-2 0.00120 89 5 Ag 1S 0.00001 90 2S 0.00011 91 3S 0.00007 92 4PX -0.00002 93 4PY -0.01335 94 4PZ -0.05861 95 5PX 0.00009 96 5PY 0.03750 97 5PZ 0.15723 98 6PX 0.00006 99 6PY 0.02240 100 6PZ 0.10448 101 7D 0 -0.00004 102 7D+1 0.04317 103 7D-1 0.00000 104 7D+2 -0.00002 105 7D-2 0.00211 106 8D 0 -0.00001 107 8D+1 0.01253 108 8D-1 0.00000 109 8D+2 0.00000 110 8D-2 0.00011 111 6 Ag 1S -0.00073 112 2S -0.01023 113 3S 0.00649 114 4PX 0.00915 115 4PY -0.00397 116 4PZ -0.05910 117 5PX -0.02772 118 5PY 0.01562 119 5PZ 0.16314 120 6PX -0.00774 121 6PY 0.01936 122 6PZ 0.09980 123 7D 0 0.01036 124 7D+1 0.02074 125 7D-1 -0.03670 126 7D+2 0.00064 127 7D-2 0.00256 128 8D 0 0.00241 129 8D+1 0.00612 130 8D-1 -0.01099 131 8D+2 0.00044 132 8D-2 0.00119 133 7 Ag 1S 0.00067 134 2S 0.00885 135 3S -0.00665 136 4PX 0.01007 137 4PY 0.00405 138 4PZ -0.06019 139 5PX -0.03101 140 5PY -0.01517 141 5PZ 0.16577 142 6PX -0.02059 143 6PY -0.02224 144 6PZ 0.13036 145 7D 0 -0.00927 146 7D+1 -0.01863 147 7D-1 -0.03611 148 7D+2 -0.00050 149 7D-2 0.00225 150 8D 0 -0.00233 151 8D+1 -0.00665 152 8D-1 -0.01099 153 8D+2 -0.00009 154 8D-2 0.00102 155 8 N 1S -0.00002 156 2S 0.00004 157 3S 0.00008 158 4PX 0.00009 159 4PY 0.00947 160 4PZ -0.07298 161 5PX 0.00007 162 5PY 0.00538 163 5PZ -0.06054 164 9 C 1S 0.00089 165 2S -0.00213 166 3S -0.01083 167 4PX -0.00242 168 4PY 0.00237 169 4PZ 0.00770 170 5PX -0.00023 171 5PY -0.00035 172 5PZ 0.01898 173 10 C 1S -0.00029 174 2S 0.00070 175 3S 0.00186 176 4PX 0.00147 177 4PY -0.00206 178 4PZ 0.01973 179 5PX 0.00377 180 5PY -0.00160 181 5PZ 0.02286 182 11 C 1S 0.00000 183 2S 0.00001 184 3S 0.00006 185 4PX 0.00002 186 4PY 0.00651 187 4PZ -0.04021 188 5PX 0.00001 189 5PY 0.00472 190 5PZ -0.04708 191 12 C 1S 0.00028 192 2S -0.00069 193 3S -0.00178 194 4PX -0.00147 195 4PY -0.00206 196 4PZ 0.01977 197 5PX -0.00373 198 5PY -0.00158 199 5PZ 0.02290 200 13 C 1S -0.00089 201 2S 0.00214 202 3S 0.01086 203 4PX 0.00242 204 4PY 0.00244 205 4PZ 0.00766 206 5PX 0.00027 207 5PY -0.00032 208 5PZ 0.01894 209 14 H 1S 0.00000 210 2S -0.00002 211 15 H 1S -0.00064 212 2S 0.00465 213 16 H 1S 0.00015 214 2S 0.00215 215 17 H 1S -0.00016 216 2S -0.00219 217 18 H 1S 0.00064 218 2S -0.00471 Beta Molecular Orbital Coefficients. 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28654 -0.27249 -0.25624 -0.19212 -0.18770 1 1 Ag 1S 0.00000 0.00166 -0.00306 0.00000 -0.00372 2 2S 0.00002 -0.17511 0.12848 0.00002 -0.27303 3 3S 0.00001 -0.01123 0.03641 -0.00001 -0.00912 4 4PX 0.00000 -0.02878 -0.04560 0.00000 0.05400 5 4PY 0.01752 0.00000 0.00000 -0.04246 0.00000 6 4PZ 0.00149 -0.00002 -0.00001 -0.00158 0.00002 7 5PX 0.00000 0.02650 0.03925 0.00000 -0.05544 8 5PY -0.03118 0.00000 0.00001 0.08051 0.00001 9 5PZ -0.00315 0.00002 0.00000 0.00322 -0.00003 10 6PX 0.00000 0.01607 0.02228 -0.00001 0.00460 11 6PY -0.00265 0.00002 0.00004 0.03372 0.00000 12 6PZ 0.00090 -0.00001 -0.00003 -0.00067 0.00002 13 7D 0 0.00007 -0.22241 0.03806 0.00000 -0.01332 14 7D+1 0.00059 0.00033 0.00012 -0.00328 -0.00004 15 7D-1 0.00017 -0.01181 -0.00843 -0.00002 0.00855 16 7D+2 0.00000 0.55743 0.10115 0.00005 -0.08692 17 7D-2 0.13856 -0.00001 -0.00001 -0.12499 -0.00001 18 8D 0 0.00002 -0.06396 0.00983 0.00000 0.00238 19 8D+1 0.00021 0.00010 0.00004 -0.00120 -0.00002 20 8D-1 0.00004 -0.00307 -0.00276 -0.00001 0.00226 21 8D+2 0.00000 0.15604 0.03160 0.00001 -0.03172 22 8D-2 0.03870 0.00000 0.00000 -0.03782 0.00000 23 2 Ag 1S 0.00000 0.00208 -0.00491 0.00000 -0.00039 24 2S 0.00000 -0.03207 0.33083 0.00001 -0.05046 25 3S -0.00001 0.03915 -0.08079 0.00001 -0.01251 26 4PX 0.00000 0.00576 0.00091 0.00002 -0.09342 27 4PY -0.00209 0.00000 0.00000 -0.08629 -0.00002 28 4PZ -0.00203 0.00000 0.00001 0.00029 0.00003 29 5PX 0.00000 -0.02284 -0.01167 -0.00004 0.15522 30 5PY 0.00649 -0.00001 0.00000 0.14326 0.00004 31 5PZ 0.00604 0.00000 0.00000 -0.00036 -0.00005 32 6PX -0.00001 0.06774 0.01823 -0.00001 0.00111 33 6PY 0.00069 0.00002 -0.00007 0.00205 0.00000 34 6PZ -0.00115 -0.00001 0.00003 -0.00046 -0.00001 35 7D 0 -0.00001 0.01285 0.16540 -0.00001 -0.00812 36 7D+1 -0.00415 0.00006 0.00011 0.01265 0.00005 37 7D-1 -0.00025 0.01662 0.00432 0.00002 0.01232 38 7D+2 -0.00017 -0.27719 -0.05020 0.00001 -0.00516 39 7D-2 0.51170 -0.00008 -0.00002 0.00228 0.00001 40 8D 0 0.00000 0.00079 0.04111 0.00000 -0.00043 41 8D+1 -0.00105 0.00001 0.00003 0.00335 0.00002 42 8D-1 -0.00007 0.00468 0.00134 0.00001 0.00325 43 8D+2 -0.00004 -0.06823 -0.01140 0.00000 -0.00310 44 8D-2 0.13306 -0.00002 0.00000 0.00080 0.00000 45 3 Ag 1S 0.00047 0.00057 -0.00429 0.00367 -0.00137 46 2S -0.01827 -0.05459 0.18157 0.30091 -0.19510 47 3S 0.00333 -0.03853 0.04109 0.05487 -0.04133 48 4PX -0.00068 -0.01586 -0.02043 -0.02765 -0.01772 49 4PY -0.01378 -0.00888 0.02379 0.00510 -0.02907 50 4PZ -0.00044 -0.00056 0.00287 0.00413 -0.00175 51 5PX -0.00035 0.02588 0.02808 0.04275 0.03998 52 5PY 0.02633 0.01511 -0.02345 0.02030 0.03340 53 5PZ 0.00054 0.00127 -0.00266 -0.00519 0.00148 54 6PX 0.00372 -0.02752 -0.00801 0.00399 0.03488 55 6PY 0.00613 -0.00680 -0.00850 0.01841 0.00548 56 6PZ -0.00045 0.00172 0.00331 0.00474 -0.00298 57 7D 0 -0.06002 -0.06234 0.11633 0.04368 -0.02600 58 7D+1 0.00884 0.02017 0.01782 0.01543 0.00603 59 7D-1 0.04193 0.00796 -0.01314 -0.00263 0.00943 60 7D+2 -0.24491 0.03640 0.02747 -0.06283 -0.09905 61 7D-2 -0.25972 0.24151 0.07955 0.01430 0.03833 62 8D 0 -0.01538 -0.01746 0.03330 0.00829 -0.00544 63 8D+1 0.00264 0.00562 0.00554 0.00410 0.00221 64 8D-1 0.01114 0.00221 -0.00405 -0.00017 0.00243 65 8D+2 -0.06725 0.00894 0.00794 -0.01989 -0.02930 66 8D-2 -0.06993 0.06742 0.02405 0.00426 0.01247 67 4 Ag 1S -0.00070 0.00111 -0.00427 0.00352 0.00163 68 2S 0.01530 -0.01087 0.19698 0.29125 0.16383 69 3S -0.01398 0.01308 0.05215 0.05703 0.01376 70 4PX -0.00041 0.00615 0.01653 0.02884 -0.03004 71 4PY 0.01281 -0.00639 0.02564 0.00437 0.03051 72 4PZ -0.00045 -0.00041 -0.00351 -0.00419 -0.00156 73 5PX -0.00041 -0.01401 -0.02594 -0.04593 0.05851 74 5PY -0.02198 0.00456 -0.02775 0.01853 -0.03864 75 5PZ 0.00039 0.00195 0.00388 0.00512 0.00125 76 6PX 0.00201 -0.01926 -0.00743 0.00014 0.02345 77 6PY -0.00404 0.01506 -0.00024 0.01395 -0.00322 78 6PZ -0.00080 0.00212 -0.00207 -0.00513 -0.00244 79 7D 0 0.04980 -0.00250 0.12823 0.04326 0.02189 80 7D+1 -0.00792 0.02754 0.01736 0.01576 -0.01242 81 7D-1 0.04150 -0.00966 0.01630 0.00255 0.01142 82 7D+2 0.21512 -0.04532 0.01751 -0.06462 0.09834 83 7D-2 -0.27287 -0.03336 -0.02898 -0.01240 0.06758 84 8D 0 0.01265 -0.00282 0.03607 0.00819 0.00520 85 8D+1 -0.00233 0.00674 0.00512 0.00435 -0.00403 86 8D-1 0.01098 -0.00279 0.00493 -0.00003 0.00290 87 8D+2 0.05881 -0.01306 0.00507 -0.02105 0.02826 88 8D-2 -0.07357 -0.00899 -0.00900 -0.00485 0.02162 89 5 Ag 1S 0.00000 0.00110 -0.00352 0.00000 0.00704 90 2S -0.00001 -0.04170 0.19983 -0.00005 0.37700 91 3S -0.00001 -0.02983 0.04813 0.00000 0.08896 92 4PX 0.00000 -0.01083 0.02847 0.00001 0.01775 93 4PY -0.01857 0.00000 0.00001 -0.04290 0.00000 94 4PZ 0.00183 0.00001 -0.00001 0.00202 -0.00001 95 5PX -0.00001 0.01865 -0.03115 -0.00002 0.00157 96 5PY 0.03331 0.00000 -0.00001 0.07756 0.00000 97 5PZ -0.00382 -0.00001 0.00001 -0.00387 0.00000 98 6PX 0.00000 0.01547 -0.00403 0.00000 0.01055 99 6PY 0.00817 -0.00003 0.00001 0.01773 0.00000 100 6PZ 0.00055 -0.00001 0.00001 0.00242 0.00000 101 7D 0 -0.00001 -0.05355 0.10643 0.00000 0.04155 102 7D+1 -0.00541 -0.00011 0.00009 -0.00518 0.00003 103 7D-1 -0.00008 -0.01068 0.00736 -0.00006 0.00884 104 7D+2 -0.00006 0.11343 -0.02284 -0.00005 0.01994 105 7D-2 0.13571 -0.00001 -0.00001 0.12708 0.00002 106 8D 0 0.00000 -0.01311 0.03096 0.00000 0.00623 107 8D+1 -0.00159 -0.00003 0.00003 -0.00190 0.00000 108 8D-1 -0.00002 -0.00251 0.00257 -0.00002 0.00210 109 8D+2 -0.00002 0.03022 -0.00711 -0.00002 0.00853 110 8D-2 0.03853 0.00000 0.00000 0.04013 0.00001 111 6 Ag 1S 0.00070 0.00111 -0.00427 -0.00352 0.00162 112 2S -0.01531 -0.01086 0.19698 -0.29125 0.16380 113 3S 0.01399 0.01308 0.05210 -0.05701 0.01375 114 4PX 0.00040 0.00615 0.01654 -0.02884 -0.03003 115 4PY 0.01280 0.00640 -0.02563 0.00437 -0.03052 116 4PZ -0.00045 0.00040 0.00349 -0.00416 0.00159 117 5PX 0.00043 -0.01402 -0.02595 0.04591 0.05851 118 5PY -0.02197 -0.00457 0.02774 0.01853 0.03866 119 5PZ 0.00039 -0.00193 -0.00386 0.00508 -0.00129 120 6PX -0.00201 -0.01930 -0.00741 -0.00016 0.02345 121 6PY -0.00403 -0.01508 0.00022 0.01395 0.00323 122 6PZ -0.00080 -0.00209 0.00204 -0.00513 0.00242 123 7D 0 -0.04982 -0.00242 0.12827 -0.04329 0.02187 124 7D+1 -0.00787 -0.02743 -0.01717 0.01563 0.01238 125 7D-1 -0.04121 -0.00968 0.01627 -0.00253 0.01146 126 7D+2 -0.21492 -0.04547 0.01746 0.06463 0.09841 127 7D-2 -0.27307 0.03335 0.02901 -0.01235 -0.06752 128 8D 0 -0.01266 -0.00280 0.03608 -0.00820 0.00519 129 8D+1 -0.00232 -0.00671 -0.00507 0.00432 0.00401 130 8D-1 -0.01090 -0.00279 0.00492 0.00003 0.00291 131 8D+2 -0.05876 -0.01310 0.00506 0.02106 0.02828 132 8D-2 -0.07363 0.00899 0.00901 -0.00483 -0.02161 133 7 Ag 1S -0.00047 0.00057 -0.00429 -0.00368 -0.00137 134 2S 0.01828 -0.05457 0.18159 -0.30088 -0.19519 135 3S -0.00332 -0.03853 0.04109 -0.05487 -0.04136 136 4PX 0.00068 -0.01586 -0.02042 0.02765 -0.01773 137 4PY -0.01378 0.00887 -0.02380 0.00510 0.02907 138 4PZ -0.00044 0.00055 -0.00285 0.00410 0.00175 139 5PX 0.00035 0.02588 0.02808 -0.04277 0.03998 140 5PY 0.02633 -0.01509 0.02347 0.02030 -0.03339 141 5PZ 0.00054 -0.00125 0.00264 -0.00516 -0.00150 142 6PX -0.00372 -0.02756 -0.00806 -0.00400 0.03489 143 6PY 0.00612 0.00682 0.00851 0.01841 -0.00547 144 6PZ -0.00044 -0.00171 -0.00328 0.00473 0.00295 145 7D 0 0.05999 -0.06231 0.11636 -0.04370 -0.02600 146 7D+1 0.00853 -0.02000 -0.01765 0.01533 -0.00596 147 7D-1 -0.04172 0.00780 -0.01308 0.00262 0.00943 148 7D+2 0.24505 0.03661 0.02752 0.06285 -0.09903 149 7D-2 -0.25964 -0.24143 -0.07953 0.01434 -0.03839 150 8D 0 0.01537 -0.01745 0.03331 -0.00830 -0.00544 151 8D+1 0.00256 -0.00558 -0.00549 0.00407 -0.00219 152 8D-1 -0.01109 0.00217 -0.00403 0.00017 0.00243 153 8D+2 0.06729 0.00899 0.00796 0.01989 -0.02929 154 8D-2 -0.06991 -0.06740 -0.02405 0.00427 -0.01249 155 8 N 1S 0.00000 0.03747 0.01603 0.00000 -0.02045 156 2S 0.00001 -0.08435 -0.03645 -0.00001 0.04650 157 3S 0.00001 -0.12605 -0.05444 -0.00001 0.08475 158 4PX 0.00002 -0.27165 -0.10305 -0.00002 0.10819 159 4PY 0.00424 0.00002 0.00001 -0.00361 -0.00001 160 4PZ -0.00216 -0.00013 -0.00003 0.00066 0.00005 161 5PX 0.00001 -0.14261 -0.07298 -0.00002 0.08575 162 5PY -0.00331 0.00001 0.00001 0.01136 -0.00001 163 5PZ -0.00131 -0.00007 -0.00003 0.00181 0.00004 164 9 C 1S 0.00174 -0.01323 -0.00332 -0.00342 0.00106 165 2S -0.00408 0.03306 0.00718 0.00854 -0.00204 166 3S -0.01461 0.03893 0.00390 0.03101 0.01557 167 4PX -0.00728 0.08528 0.02194 0.01169 -0.00687 168 4PY 0.00060 0.03239 0.01921 -0.00572 -0.03148 169 4PZ -0.00168 0.00445 0.00251 0.00134 -0.00404 170 5PX 0.00122 -0.01241 -0.00141 0.00877 -0.00155 171 5PY 0.00507 -0.01530 -0.00688 -0.01394 -0.00298 172 5PZ -0.00015 -0.00188 -0.00069 -0.00077 -0.00048 173 10 C 1S -0.00083 0.01096 0.00365 0.00144 -0.00352 174 2S 0.00166 -0.02638 -0.00887 -0.00326 0.00927 175 3S 0.00658 -0.06090 -0.01812 -0.00950 0.01333 176 4PX 0.00459 -0.09379 -0.02911 -0.00717 0.02127 177 4PY 0.00004 -0.00132 -0.00165 -0.00009 0.00110 178 4PZ 0.00120 0.00008 -0.00019 -0.00011 0.00046 179 5PX 0.00409 -0.03449 -0.01530 -0.00256 0.01544 180 5PY -0.00161 0.01402 0.00509 0.00064 -0.00845 181 5PZ 0.00022 0.00189 0.00060 0.00029 -0.00086 182 11 C 1S 0.00000 -0.00118 0.00058 0.00000 -0.00231 183 2S 0.00000 0.00280 -0.00149 0.00000 0.00500 184 3S 0.00000 -0.01763 -0.01309 -0.00001 0.02983 185 4PX 0.00000 0.02412 0.00357 0.00000 0.00369 186 4PY 0.00174 0.00000 0.00000 -0.00407 0.00000 187 4PZ 0.00294 0.00002 -0.00001 -0.00258 0.00000 188 5PX 0.00000 0.01586 0.01006 0.00000 -0.00746 189 5PY -0.00071 0.00000 0.00000 -0.00526 0.00000 190 5PZ 0.00104 0.00001 0.00000 -0.00201 0.00000 191 12 C 1S 0.00083 0.01096 0.00364 -0.00144 -0.00352 192 2S -0.00166 -0.02638 -0.00887 0.00326 0.00927 193 3S -0.00658 -0.06090 -0.01812 0.00949 0.01333 194 4PX -0.00458 -0.09379 -0.02911 0.00717 0.02127 195 4PY 0.00004 0.00133 0.00166 -0.00010 -0.00110 196 4PZ 0.00118 -0.00017 0.00015 -0.00010 -0.00044 197 5PX -0.00409 -0.03448 -0.01531 0.00256 0.01544 198 5PY -0.00161 -0.01402 -0.00509 0.00063 0.00846 199 5PZ 0.00021 -0.00192 -0.00062 0.00030 0.00088 200 13 C 1S -0.00174 -0.01323 -0.00332 0.00342 0.00106 201 2S 0.00407 0.03306 0.00717 -0.00854 -0.00204 202 3S 0.01460 0.03894 0.00390 -0.03102 0.01557 203 4PX 0.00727 0.08528 0.02194 -0.01169 -0.00687 204 4PY 0.00060 -0.03239 -0.01922 -0.00573 0.03149 205 4PZ -0.00168 -0.00439 -0.00246 0.00133 0.00403 206 5PX -0.00122 -0.01240 -0.00142 -0.00878 -0.00154 207 5PY 0.00506 0.01530 0.00688 -0.01394 0.00298 208 5PZ -0.00015 0.00186 0.00070 -0.00078 0.00047 209 14 H 1S 0.00000 -0.02291 -0.00564 0.00000 0.00143 210 2S 0.00000 -0.02088 -0.00049 0.00000 -0.00625 211 15 H 1S -0.00263 0.04203 0.01129 0.00445 -0.00752 212 2S 0.00392 0.04689 0.01758 -0.01367 -0.02743 213 16 H 1S -0.00048 0.02104 0.00803 -0.00003 -0.00797 214 2S -0.00096 0.03578 0.01304 0.00059 -0.01664 215 17 H 1S 0.00048 0.02104 0.00803 0.00003 -0.00797 216 2S 0.00096 0.03578 0.01305 -0.00058 -0.01664 217 18 H 1S 0.00263 0.04203 0.01129 -0.00444 -0.00752 218 2S -0.00393 0.04689 0.01758 0.01369 -0.02743 88 89 90 91 92 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.09225 -0.08498 -0.07419 -0.06265 -0.05544 1 1 Ag 1S 0.00000 0.00836 0.00000 -0.00763 0.00005 2 2S -0.00003 0.25013 0.00002 -0.15548 0.00259 3 3S 0.00001 0.08296 -0.00005 -0.06930 -0.00116 4 4PX 0.00001 -0.02923 0.00001 -0.01477 0.00033 5 4PY -0.06791 -0.00001 0.00383 -0.00001 0.00000 6 4PZ -0.00867 -0.00001 -0.02669 0.00002 0.00000 7 5PX -0.00002 0.03485 -0.00005 0.04468 0.00102 8 5PY 0.15373 0.00002 -0.01203 0.00002 0.00002 9 5PZ 0.01872 0.00002 0.08225 -0.00006 0.00001 10 6PX 0.00001 -0.02344 -0.00003 0.02873 0.00711 11 6PY -0.04764 -0.00004 0.00518 -0.00003 -0.00052 12 6PZ -0.00343 0.00000 0.01574 0.00005 -0.00010 13 7D 0 0.00000 -0.02558 0.00004 0.03345 -0.00630 14 7D+1 -0.00901 0.00003 0.06065 -0.00003 0.00000 15 7D-1 -0.00004 -0.00348 -0.00001 0.00679 -0.02527 16 7D+2 0.00001 0.02436 -0.00001 -0.13670 -0.00071 17 7D-2 -0.03964 -0.00001 -0.00801 -0.00002 0.00001 18 8D 0 0.00000 -0.00900 0.00001 0.01196 -0.00054 19 8D+1 -0.00258 0.00001 0.01559 -0.00001 0.00000 20 8D-1 -0.00001 -0.00057 0.00000 0.00128 -0.00031 21 8D+2 0.00000 0.01097 0.00000 -0.03791 -0.00001 22 8D-2 -0.01014 0.00000 -0.00231 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00553 0.00000 0.01730 -0.00024 24 2S -0.00001 0.15754 -0.00004 0.35542 -0.00861 25 3S -0.00001 0.05443 -0.00002 0.04258 -0.00921 26 4PX 0.00000 0.01970 0.00000 -0.02781 0.00083 27 4PY 0.00060 0.00000 0.00025 0.00000 0.00000 28 4PZ -0.01111 0.00001 -0.00829 0.00000 0.00000 29 5PX 0.00001 -0.03203 0.00000 0.06297 -0.00526 30 5PY 0.00369 0.00001 -0.00046 0.00001 0.00000 31 5PZ 0.02650 -0.00001 0.01591 0.00003 0.00001 32 6PX 0.00002 0.00527 -0.00020 -0.12740 0.01347 33 6PY 0.01052 0.00000 0.03115 0.00003 -0.00014 34 6PZ 0.00237 -0.00002 0.02476 0.00001 0.00000 35 7D 0 0.00000 -0.00498 0.00000 -0.02816 0.00031 36 7D+1 -0.00089 0.00003 0.01214 -0.00004 0.00000 37 7D-1 -0.00006 -0.00275 0.00000 0.00479 -0.00311 38 7D+2 -0.00003 -0.14800 0.00000 0.05841 -0.00031 39 7D-2 0.15159 -0.00003 -0.00320 0.00002 0.00000 40 8D 0 0.00000 -0.00323 0.00000 -0.01098 0.00055 41 8D+1 -0.00023 0.00001 0.00291 -0.00001 0.00000 42 8D-1 -0.00002 -0.00062 0.00000 0.00085 -0.00097 43 8D+2 -0.00001 -0.04355 0.00000 0.01593 -0.00035 44 8D-2 0.04664 -0.00001 -0.00076 0.00001 0.00000 45 3 Ag 1S 0.01087 -0.00953 0.00006 -0.00720 0.00058 46 2S 0.27685 -0.15271 -0.00098 -0.12273 0.00325 47 3S 0.19509 -0.13834 -0.00242 -0.19588 -0.01186 48 4PX 0.04005 0.03567 -0.00093 -0.05045 0.00038 49 4PY -0.00225 0.06241 -0.00006 0.03025 -0.00065 50 4PZ -0.00585 -0.00129 -0.00645 0.00393 -0.00338 51 5PX -0.09118 -0.07934 0.00100 0.11954 -0.00011 52 5PY 0.03540 -0.14989 -0.00111 -0.08451 0.00414 53 5PZ 0.01554 0.00187 0.01601 -0.00722 0.00593 54 6PX -0.10712 -0.00895 0.01166 0.15061 -0.01652 55 6PY 0.00895 -0.06603 0.01751 -0.01263 -0.01476 56 6PZ 0.01128 0.00085 -0.01961 -0.01544 0.05109 57 7D 0 -0.01450 0.01425 0.00169 0.01610 -0.00076 58 7D+1 -0.01111 -0.01013 0.00197 0.00714 0.00296 59 7D-1 0.00486 -0.00994 0.01143 -0.00200 -0.00117 60 7D+2 0.01667 0.06050 0.00021 -0.00138 0.00013 61 7D-2 -0.01644 0.02025 0.00067 0.04888 -0.00185 62 8D 0 -0.00598 0.00677 0.00041 0.00629 0.00018 63 8D+1 -0.00341 -0.00262 0.00146 0.00244 -0.00079 64 8D-1 0.00169 -0.00280 0.00389 -0.00115 0.00014 65 8D+2 0.00330 0.01939 0.00012 -0.00056 -0.00025 66 8D-2 -0.00723 0.00446 0.00028 0.01414 -0.00043 67 4 Ag 1S -0.01156 -0.01126 0.00008 -0.00119 -0.00009 68 2S -0.29070 -0.21251 0.00337 0.01752 0.00091 69 3S -0.19093 -0.17960 0.00232 -0.06441 0.01833 70 4PX 0.03530 -0.03234 -0.00087 0.04234 -0.00077 71 4PY 0.00055 0.05451 -0.00050 0.03018 -0.00109 72 4PZ -0.00517 0.00026 -0.00314 -0.00134 -0.00086 73 5PX -0.07733 0.06918 0.00115 -0.09210 0.00029 74 5PY -0.02985 -0.14281 0.00262 -0.05777 0.00065 75 5PZ 0.01449 0.00150 0.00653 -0.00143 0.00392 76 6PX -0.08057 -0.01102 0.03181 0.01447 -0.02077 77 6PY -0.00366 -0.03851 -0.01331 -0.08073 0.01692 78 6PZ 0.01044 0.00185 0.01196 0.00181 -0.02058 79 7D 0 0.01361 0.01623 -0.00121 0.00424 -0.00061 80 7D+1 0.01102 -0.00826 0.00309 0.00457 0.00180 81 7D-1 0.00442 0.00867 0.00309 0.00514 -0.00042 82 7D+2 -0.01781 0.03052 0.00005 0.03885 -0.00073 83 7D-2 -0.01745 -0.01453 0.00079 -0.07495 0.00137 84 8D 0 0.00586 0.00730 -0.00028 0.00329 -0.00033 85 8D+1 0.00324 -0.00203 0.00058 0.00178 0.00056 86 8D-1 0.00178 0.00267 0.00087 0.00181 -0.00002 87 8D+2 -0.00171 0.01040 0.00008 0.01140 -0.00020 88 8D-2 -0.00721 -0.00279 0.00017 -0.02008 0.00068 89 5 Ag 1S 0.00000 0.01038 0.00000 -0.01628 0.00012 90 2S -0.00003 0.25287 0.00005 -0.23647 0.00300 91 3S -0.00004 0.17409 0.00012 -0.32414 0.02628 92 4PX -0.00001 -0.01261 -0.00001 0.08434 -0.00183 93 4PY 0.07001 0.00000 -0.00119 0.00001 0.00000 94 4PZ -0.00938 0.00001 -0.00287 -0.00005 0.00000 95 5PX 0.00003 0.06183 0.00002 -0.22434 0.00210 96 5PY -0.15820 -0.00001 0.00395 -0.00002 -0.00002 97 5PZ 0.02009 -0.00004 0.00748 0.00013 0.00001 98 6PX -0.00002 0.04129 -0.00002 -0.12742 0.01495 99 6PY 0.04431 0.00005 -0.03789 0.00000 0.00052 100 6PZ -0.00422 -0.00002 -0.00932 0.00008 -0.00008 101 7D 0 -0.00001 -0.01656 -0.00001 0.03080 -0.00038 102 7D+1 0.00960 -0.00001 0.00438 0.00006 0.00000 103 7D-1 0.00002 -0.00060 0.00000 0.00089 -0.00038 104 7D+2 0.00002 -0.02650 0.00001 -0.05841 0.00150 105 7D-2 -0.04159 -0.00001 0.00040 -0.00002 0.00000 106 8D 0 0.00000 -0.00585 0.00000 0.01113 -0.00029 107 8D+1 0.00302 0.00000 0.00108 0.00002 0.00000 108 8D-1 0.00001 -0.00035 0.00000 0.00040 0.00007 109 8D+2 0.00001 -0.00415 0.00000 -0.02077 0.00076 110 8D-2 -0.01262 0.00000 -0.00002 -0.00001 0.00000 111 6 Ag 1S 0.01156 -0.01126 -0.00008 -0.00119 -0.00009 112 2S 0.29073 -0.21245 -0.00338 0.01751 0.00090 113 3S 0.19092 -0.17952 -0.00232 -0.06438 0.01811 114 4PX -0.03529 -0.03233 0.00085 0.04236 -0.00077 115 4PY 0.00055 -0.05452 -0.00049 -0.03016 0.00109 116 4PZ -0.00514 -0.00023 -0.00314 0.00128 0.00085 117 5PX 0.07732 0.06916 -0.00112 -0.09214 0.00028 118 5PY -0.02985 0.14282 0.00261 0.05773 -0.00068 119 5PZ 0.01443 -0.00157 0.00653 0.00157 -0.00391 120 6PX 0.08059 -0.01096 -0.03171 0.01446 -0.01985 121 6PY -0.00364 0.03854 -0.01325 0.08077 -0.01643 122 6PZ 0.01034 -0.00184 0.01199 -0.00177 0.02067 123 7D 0 -0.01363 0.01621 0.00120 0.00426 -0.00061 124 7D+1 0.01098 0.00825 0.00309 -0.00459 -0.00179 125 7D-1 -0.00440 0.00866 -0.00310 0.00504 -0.00042 126 7D+2 0.01782 0.03053 -0.00006 0.03879 -0.00073 127 7D-2 -0.01744 0.01454 0.00077 0.07499 -0.00137 128 8D 0 -0.00586 0.00730 0.00028 0.00329 -0.00033 129 8D+1 0.00323 0.00203 0.00058 -0.00178 -0.00056 130 8D-1 -0.00177 0.00267 -0.00087 0.00178 -0.00001 131 8D+2 0.00171 0.01040 -0.00008 0.01138 -0.00019 132 8D-2 -0.00721 0.00280 0.00016 0.02009 -0.00068 133 7 Ag 1S -0.01087 -0.00953 -0.00006 -0.00720 0.00057 134 2S -0.27679 -0.15278 0.00103 -0.12271 0.00325 135 3S -0.19503 -0.13841 0.00247 -0.19584 -0.01195 136 4PX -0.04006 0.03568 0.00095 -0.05045 0.00039 137 4PY -0.00226 -0.06241 -0.00006 -0.03026 0.00065 138 4PZ -0.00583 0.00127 -0.00645 -0.00391 0.00337 139 5PX 0.09119 -0.07938 -0.00105 0.11952 -0.00013 140 5PY 0.03541 0.14990 -0.00112 0.08454 -0.00412 141 5PZ 0.01548 -0.00185 0.01601 0.00718 -0.00591 142 6PX 0.10714 -0.00891 -0.01160 0.15069 -0.01556 143 6PY 0.00896 0.06600 0.01743 0.01264 0.01425 144 6PZ 0.01127 -0.00084 -0.01959 0.01534 -0.05096 145 7D 0 0.01452 0.01424 -0.00169 0.01610 -0.00076 146 7D+1 -0.01104 0.01009 0.00198 -0.00713 -0.00296 147 7D-1 -0.00488 -0.00988 -0.01143 -0.00198 -0.00117 148 7D+2 -0.01667 0.06052 -0.00021 -0.00136 0.00013 149 7D-2 -0.01646 -0.02022 0.00068 -0.04889 0.00185 150 8D 0 0.00599 0.00677 -0.00041 0.00630 0.00018 151 8D+1 -0.00339 0.00260 0.00146 -0.00243 0.00079 152 8D-1 -0.00170 -0.00278 -0.00389 -0.00114 0.00014 153 8D+2 -0.00330 0.01940 -0.00012 -0.00055 -0.00025 154 8D-2 -0.00723 -0.00445 0.00029 -0.01414 0.00043 155 8 N 1S 0.00000 0.01661 0.00000 -0.01891 0.00033 156 2S 0.00000 -0.03942 -0.00001 0.04768 -0.00080 157 3S 0.00001 -0.08065 -0.00001 0.08513 -0.00196 158 4PX 0.00000 -0.06838 -0.00021 0.07911 -0.00152 159 4PY -0.00256 0.00000 -0.05495 -0.00002 0.00000 160 4PZ 0.00137 -0.00004 0.42772 0.00011 0.00000 161 5PX 0.00000 -0.05379 -0.00019 0.05810 0.00013 162 5PY 0.02910 0.00001 -0.04847 -0.00002 -0.00001 163 5PZ 0.00546 -0.00004 0.37274 0.00009 0.00000 164 9 C 1S -0.00798 -0.00115 0.00004 -0.00634 0.00016 165 2S 0.01974 0.00110 -0.00023 0.01711 -0.00049 166 3S 0.08782 0.00358 0.00011 0.06461 -0.00074 167 4PX 0.02369 0.00243 0.00008 0.01949 -0.00023 168 4PY -0.02486 0.02161 0.03659 -0.04896 0.05298 169 4PZ -0.00402 0.00173 -0.28346 -0.01417 -0.40334 170 5PX 0.02073 -0.00540 -0.00127 0.04783 -0.00148 171 5PY -0.02711 0.00296 0.02717 -0.02649 0.05472 172 5PZ -0.00440 -0.00136 -0.20718 -0.01197 -0.41225 173 10 C 1S 0.00298 0.00275 -0.00001 -0.00360 0.00008 174 2S -0.00750 -0.00665 0.00007 0.00796 -0.00014 175 3S -0.01546 -0.02257 -0.00033 0.04818 -0.00167 176 4PX -0.01437 -0.01260 0.00017 0.00553 -0.00032 177 4PY -0.00199 0.00097 0.02426 -0.00580 -0.05113 178 4PZ -0.00068 0.00185 -0.18784 0.00770 0.39753 179 5PX -0.01695 -0.02031 -0.00080 0.02253 -0.00087 180 5PY -0.00548 0.01071 0.02814 -0.01786 -0.05573 181 5PZ -0.00115 0.00321 -0.21796 0.00667 0.42959 182 11 C 1S 0.00000 0.00236 0.00000 -0.00533 0.00007 183 2S 0.00000 -0.00480 0.00000 0.01170 -0.00020 184 3S 0.00000 -0.03624 -0.00001 0.06456 -0.00026 185 4PX 0.00000 -0.00335 -0.00022 0.00662 -0.00008 186 4PY -0.01170 0.00000 -0.05924 -0.00001 0.00000 187 4PZ -0.00020 -0.00001 0.45962 0.00007 0.00000 188 5PX 0.00000 0.01020 -0.00023 -0.00752 0.00035 189 5PY -0.00265 0.00000 -0.06070 0.00000 0.00002 190 5PZ 0.00091 -0.00001 0.47863 0.00007 0.00000 191 12 C 1S -0.00298 0.00275 0.00001 -0.00360 0.00008 192 2S 0.00750 -0.00665 -0.00007 0.00796 -0.00014 193 3S 0.01545 -0.02258 0.00033 0.04819 -0.00168 194 4PX 0.01438 -0.01260 0.00000 0.00553 0.00005 195 4PY -0.00199 -0.00097 0.02426 0.00581 0.05113 196 4PZ -0.00067 -0.00186 -0.18783 -0.00776 -0.39753 197 5PX 0.01695 -0.02031 0.00100 0.02255 -0.00044 198 5PY -0.00549 -0.01072 0.02813 0.01788 0.05575 199 5PZ -0.00114 -0.00322 -0.21795 -0.00672 -0.42959 200 13 C 1S 0.00799 -0.00115 -0.00004 -0.00635 0.00016 201 2S -0.01975 0.00109 0.00022 0.01712 -0.00048 202 3S -0.08783 0.00359 -0.00014 0.06462 -0.00073 203 4PX -0.02371 0.00242 0.00018 0.01949 -0.00061 204 4PY -0.02487 -0.02161 0.03657 0.04898 -0.05298 205 4PZ -0.00404 -0.00171 -0.28347 0.01412 0.40333 206 5PX -0.02075 -0.00542 0.00146 0.04784 -0.00185 207 5PY -0.02712 -0.00294 0.02717 0.02650 -0.05471 208 5PZ -0.00442 0.00137 -0.20718 0.01195 0.41224 209 14 H 1S 0.00000 -0.00017 0.00000 -0.00416 0.00007 210 2S 0.00000 0.01047 0.00000 -0.02580 0.00048 211 15 H 1S 0.00749 0.00484 -0.00003 -0.00371 0.00002 212 2S -0.04221 0.01587 0.00048 -0.07432 0.00187 213 16 H 1S -0.00135 0.00524 0.00001 -0.00780 0.00014 214 2S -0.00960 0.01524 -0.00019 -0.03182 0.00041 215 17 H 1S 0.00135 0.00524 -0.00001 -0.00780 0.00014 216 2S 0.00960 0.01524 0.00020 -0.03182 0.00041 217 18 H 1S -0.00749 0.00484 0.00003 -0.00371 0.00001 218 2S 0.04222 0.01586 -0.00047 -0.07433 0.00186 93 (A)--V EIGENVALUES -- -0.04337 1 1 Ag 1S 0.00000 2 2S -0.00013 3 3S -0.00008 4 4PX 0.00002 5 4PY 0.01234 6 4PZ -0.05576 7 5PX -0.00006 8 5PY -0.03219 9 5PZ 0.14666 10 6PX 0.00000 11 6PY 0.01122 12 6PZ 0.10739 13 7D 0 0.00000 14 7D+1 -0.05492 15 7D-1 0.00000 16 7D+2 -0.00001 17 7D-2 0.00318 18 8D 0 0.00000 19 8D+1 -0.01510 20 8D-1 0.00000 21 8D+2 0.00000 22 8D-2 0.00045 23 2 Ag 1S 0.00000 24 2S 0.00003 25 3S 0.00012 26 4PX -0.00005 27 4PY -0.00089 28 4PZ -0.08358 29 5PX 0.00011 30 5PY 0.00179 31 5PZ 0.22219 32 6PX 0.00007 33 6PY -0.01688 34 6PZ -0.07832 35 7D 0 0.00001 36 7D+1 -0.00088 37 7D-1 0.00000 38 7D+2 0.00000 39 7D-2 -0.01586 40 8D 0 0.00000 41 8D+1 0.00012 42 8D-1 0.00000 43 8D+2 0.00000 44 8D-2 -0.00352 45 3 Ag 1S -0.00067 46 2S -0.01057 47 3S -0.00045 48 4PX -0.00995 49 4PY 0.00384 50 4PZ -0.05877 51 5PX 0.02830 52 5PY -0.01299 53 5PZ 0.15642 54 6PX 0.03746 55 6PY -0.01213 56 6PZ 0.13062 57 7D 0 0.01033 58 7D+1 -0.02180 59 7D-1 0.03685 60 7D+2 -0.00020 61 7D-2 0.00274 62 8D 0 0.00220 63 8D+1 -0.00488 64 8D-1 0.01136 65 8D+2 0.00038 66 8D-2 0.00106 67 4 Ag 1S 0.00073 68 2S 0.01190 69 3S 0.00170 70 4PX -0.00919 71 4PY -0.00372 72 4PZ -0.05760 73 5PX 0.02553 74 5PY 0.01335 75 5PZ 0.15323 76 6PX 0.02363 77 6PY 0.00879 78 6PZ 0.10034 79 7D 0 -0.01131 80 7D+1 0.02339 81 7D-1 0.03736 82 7D+2 -0.00002 83 7D-2 0.00302 84 8D 0 -0.00235 85 8D+1 0.00455 86 8D-1 0.01146 87 8D+2 -0.00067 88 8D-2 0.00121 89 5 Ag 1S 0.00001 90 2S 0.00009 91 3S 0.00005 92 4PX -0.00003 93 4PY -0.01370 94 4PZ -0.05892 95 5PX 0.00011 96 5PY 0.03747 97 5PZ 0.15906 98 6PX 0.00009 99 6PY 0.00360 100 6PZ 0.10696 101 7D 0 -0.00004 102 7D+1 0.04313 103 7D-1 0.00000 104 7D+2 -0.00001 105 7D-2 0.00263 106 8D 0 -0.00001 107 8D+1 0.01238 108 8D-1 0.00000 109 8D+2 0.00000 110 8D-2 0.00034 111 6 Ag 1S -0.00074 112 2S -0.01210 113 3S -0.00203 114 4PX 0.00913 115 4PY -0.00375 116 4PZ -0.05760 117 5PX -0.02539 118 5PY 0.01344 119 5PZ 0.15322 120 6PX -0.02357 121 6PY 0.00883 122 6PZ 0.10035 123 7D 0 0.01129 124 7D+1 0.02342 125 7D-1 -0.03736 126 7D+2 0.00003 127 7D-2 0.00295 128 8D 0 0.00235 129 8D+1 0.00455 130 8D-1 -0.01146 131 8D+2 0.00068 132 8D-2 0.00120 133 7 Ag 1S 0.00068 134 2S 0.01076 135 3S 0.00077 136 4PX 0.00993 137 4PY 0.00386 138 4PZ -0.05877 139 5PX -0.02826 140 5PY -0.01304 141 5PZ 0.15642 142 6PX -0.03742 143 6PY -0.01218 144 6PZ 0.13062 145 7D 0 -0.01029 146 7D+1 -0.02180 147 7D-1 -0.03686 148 7D+2 0.00018 149 7D-2 0.00268 150 8D 0 -0.00219 151 8D+1 -0.00487 152 8D-1 -0.01136 153 8D+2 -0.00039 154 8D-2 0.00105 155 8 N 1S -0.00001 156 2S 0.00003 157 3S 0.00006 158 4PX 0.00008 159 4PY 0.00922 160 4PZ -0.07100 161 5PX 0.00006 162 5PY 0.00470 163 5PZ -0.05859 164 9 C 1S 0.00091 165 2S -0.00221 166 3S -0.01130 167 4PX -0.00249 168 4PY 0.00266 169 4PZ 0.00608 170 5PX -0.00039 171 5PY -0.00019 172 5PZ 0.01811 173 10 C 1S -0.00029 174 2S 0.00075 175 3S 0.00151 176 4PX 0.00149 177 4PY -0.00191 178 4PZ 0.01871 179 5PX 0.00419 180 5PY -0.00177 181 5PZ 0.02167 182 11 C 1S 0.00000 183 2S 0.00001 184 3S 0.00004 185 4PX 0.00002 186 4PY 0.00622 187 4PZ -0.03790 188 5PX 0.00001 189 5PY 0.00377 190 5PZ -0.04471 191 12 C 1S 0.00029 192 2S -0.00074 193 3S -0.00143 194 4PX -0.00150 195 4PY -0.00191 196 4PZ 0.01874 197 5PX -0.00416 198 5PY -0.00176 199 5PZ 0.02170 200 13 C 1S -0.00091 201 2S 0.00223 202 3S 0.01133 203 4PX 0.00250 204 4PY 0.00272 205 4PZ 0.00605 206 5PX 0.00043 207 5PY -0.00016 208 5PZ 0.01808 209 14 H 1S 0.00000 210 2S -0.00002 211 15 H 1S -0.00066 212 2S 0.00482 213 16 H 1S 0.00015 214 2S 0.00218 215 17 H 1S -0.00016 216 2S -0.00221 217 18 H 1S 0.00065 218 2S -0.00488 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98550 2 2S -0.01531 0.15708 3 3S 0.00417 0.01300 0.05317 4 4PX -0.00141 -0.01316 -0.01483 1.00973 5 4PY 0.00000 0.00000 0.00000 0.00000 1.00626 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00076 7 5PX -0.00372 0.01683 0.01440 -0.01550 0.00000 8 5PY 0.00000 -0.00001 0.00000 0.00000 -0.01934 9 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00225 10 6PX 0.00050 -0.00755 0.00851 -0.00366 0.00000 11 6PY 0.00000 0.00000 0.00001 0.00000 0.00427 12 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00060 13 7D 0 -0.00135 0.04322 0.12698 0.00577 0.00000 14 7D+1 0.00000 -0.00004 -0.00008 -0.00001 0.00055 15 7D-1 0.00034 -0.00265 -0.01793 0.00043 0.00000 16 7D+2 -0.00115 -0.03422 -0.01145 -0.01609 0.00000 17 7D-2 0.00000 0.00001 0.00002 0.00000 0.00445 18 8D 0 0.00328 0.00947 0.03335 0.00313 0.00000 19 8D+1 0.00000 -0.00001 -0.00002 0.00000 0.00008 20 8D-1 -0.00020 -0.00045 -0.00481 -0.00005 0.00000 21 8D+2 -0.00269 -0.00874 -0.00321 -0.00490 0.00000 22 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00019 23 2 Ag 1S 0.00153 0.00071 -0.00161 -0.00006 0.00000 24 2S 0.00068 0.06585 -0.00149 -0.01838 0.00000 25 3S -0.00151 -0.02577 -0.01991 0.00693 0.00000 26 4PX -0.00023 0.02257 -0.01352 -0.00374 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00299 28 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00068 29 5PX -0.00709 -0.03464 0.00900 0.00466 0.00000 30 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00682 31 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00153 32 6PX -0.00279 -0.01474 0.00731 -0.01156 0.00000 33 6PY 0.00001 -0.00001 0.00000 0.00000 -0.00364 34 6PZ 0.00000 0.00001 0.00000 0.00000 0.00018 35 7D 0 0.00036 -0.00994 -0.02292 0.00781 0.00000 36 7D+1 0.00000 -0.00001 0.00007 0.00000 -0.00003 37 7D-1 -0.00005 -0.00227 -0.00055 0.00033 0.00000 38 7D+2 0.00034 0.05069 0.03771 -0.02001 0.00000 39 7D-2 0.00000 0.00001 0.00001 0.00000 0.00262 40 8D 0 -0.00123 -0.00303 -0.00553 0.00171 0.00000 41 8D+1 0.00000 0.00000 0.00002 0.00000 0.00004 42 8D-1 0.00014 -0.00068 -0.00008 0.00011 0.00000 43 8D+2 0.00308 0.01281 0.01020 -0.00354 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00017 45 3 Ag 1S 0.00054 0.00139 -0.00206 -0.00018 -0.00116 46 2S 0.00081 0.09709 -0.00473 -0.01797 -0.03314 47 3S -0.00163 0.03146 -0.01671 -0.00343 -0.01312 48 4PX 0.00026 0.00505 -0.00317 0.00018 -0.00078 49 4PY 0.00036 0.01222 -0.00157 -0.00154 0.00084 50 4PZ 0.00000 0.00076 -0.00010 -0.00011 0.00033 51 5PX -0.00326 -0.01622 0.00496 -0.00031 0.00289 52 5PY -0.00256 -0.01433 0.00493 0.00013 -0.00670 53 5PZ 0.00000 -0.00005 0.00080 -0.00007 -0.00123 54 6PX 0.00118 0.00214 0.00405 0.00284 0.00911 55 6PY 0.00157 0.00083 0.00578 0.00037 0.00088 56 6PZ -0.00001 0.00064 0.00045 -0.00038 -0.00101 57 7D 0 0.00007 -0.01142 -0.04619 0.00456 0.00924 58 7D+1 -0.00003 0.00277 0.01203 -0.00051 -0.00155 59 7D-1 -0.00009 0.00207 0.00669 -0.00126 -0.00221 60 7D+2 0.00110 -0.00626 -0.02911 0.00919 0.00487 61 7D-2 -0.00006 0.02677 0.07233 -0.00490 -0.01772 62 8D 0 -0.00097 -0.00367 -0.01238 0.00087 0.00192 63 8D+1 0.00020 0.00062 0.00363 -0.00005 -0.00017 64 8D-1 0.00017 0.00046 0.00183 -0.00021 -0.00045 65 8D+2 -0.00081 -0.00066 -0.00814 0.00143 0.00064 66 8D-2 0.00173 0.00726 0.02006 -0.00076 -0.00278 67 4 Ag 1S 0.00135 -0.00016 0.00128 0.00055 0.00076 68 2S -0.00016 -0.01669 0.00663 0.00095 0.00752 69 3S 0.00166 -0.00816 0.00380 0.00176 0.01274 70 4PX -0.00017 0.00918 -0.00488 -0.00189 -0.00362 71 4PY -0.00028 -0.00335 -0.00064 0.00011 0.00025 72 4PZ 0.00001 -0.00029 0.00016 0.00009 0.00053 73 5PX -0.00191 -0.01895 0.00177 0.00280 0.00666 74 5PY -0.00065 0.00651 0.00090 -0.00086 0.00007 75 5PZ 0.00027 0.00060 0.00028 0.00001 -0.00112 76 6PX 0.00039 -0.00070 -0.00097 0.00223 0.00651 77 6PY -0.00097 -0.00347 -0.00269 -0.00102 -0.00279 78 6PZ 0.00007 -0.00062 -0.00038 0.00003 -0.00059 79 7D 0 -0.00055 0.00366 0.01977 -0.00066 -0.00126 80 7D+1 0.00000 0.00312 -0.01784 -0.00038 -0.00115 81 7D-1 -0.00026 -0.00122 0.00363 0.00001 0.00008 82 7D+2 -0.00029 -0.01101 -0.00387 0.00032 0.00304 83 7D-2 -0.00049 -0.00790 0.00746 0.00058 -0.00112 84 8D 0 -0.00049 0.00176 0.00556 -0.00044 -0.00054 85 8D+1 -0.00016 0.00114 -0.00522 -0.00028 -0.00040 86 8D-1 -0.00013 -0.00010 0.00116 -0.00007 -0.00005 87 8D+2 0.00008 -0.00349 -0.00121 0.00027 0.00100 88 8D-2 0.00030 -0.00355 0.00173 0.00061 0.00018 89 5 Ag 1S 0.00084 -0.00174 0.00519 0.00059 0.00000 90 2S -0.00095 -0.06078 0.01230 0.00858 0.00000 91 3S 0.00031 -0.00152 -0.00033 0.00565 0.00000 92 4PX 0.00014 0.00201 -0.00076 -0.00111 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00320 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00055 95 5PX -0.00056 -0.00817 -0.00221 0.00218 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00778 97 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 98 6PX -0.00045 -0.00895 0.00030 -0.00038 0.00000 99 6PY 0.00000 0.00000 0.00000 0.00000 -0.00685 100 6PZ 0.00000 0.00001 0.00000 0.00000 0.00073 101 7D 0 -0.00086 0.00266 0.01836 -0.00151 0.00000 102 7D+1 0.00000 0.00001 -0.00004 0.00000 -0.00048 103 7D-1 -0.00022 -0.00212 -0.00203 0.00023 0.00000 104 7D+2 -0.00017 -0.01805 0.00640 0.00391 0.00000 105 7D-2 0.00000 -0.00001 -0.00001 0.00000 0.00042 106 8D 0 -0.00005 0.00212 0.00504 -0.00047 0.00000 107 8D+1 0.00000 0.00001 -0.00001 0.00000 -0.00011 108 8D-1 -0.00011 -0.00036 -0.00074 0.00000 0.00000 109 8D+2 -0.00048 -0.00543 0.00211 0.00079 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00015 111 6 Ag 1S 0.00135 -0.00016 0.00129 0.00055 -0.00076 112 2S -0.00017 -0.01672 0.00663 0.00095 -0.00753 113 3S 0.00166 -0.00818 0.00381 0.00177 -0.01274 114 4PX -0.00017 0.00918 -0.00488 -0.00190 0.00362 115 4PY 0.00028 0.00335 0.00065 -0.00011 0.00025 116 4PZ -0.00001 0.00029 -0.00016 -0.00009 0.00053 117 5PX -0.00192 -0.01895 0.00177 0.00280 -0.00666 118 5PY 0.00065 -0.00652 -0.00090 0.00086 0.00007 119 5PZ -0.00026 -0.00058 -0.00028 -0.00001 -0.00112 120 6PX 0.00039 -0.00069 -0.00097 0.00223 -0.00652 121 6PY 0.00098 0.00347 0.00268 0.00103 -0.00279 122 6PZ -0.00007 0.00061 0.00037 -0.00003 -0.00058 123 7D 0 -0.00055 0.00367 0.01973 -0.00067 0.00126 124 7D+1 0.00000 -0.00311 0.01777 0.00038 -0.00114 125 7D-1 -0.00026 -0.00122 0.00372 0.00001 -0.00008 126 7D+2 -0.00029 -0.01102 -0.00384 0.00032 -0.00304 127 7D-2 0.00049 0.00790 -0.00748 -0.00058 -0.00112 128 8D 0 -0.00049 0.00177 0.00554 -0.00044 0.00054 129 8D+1 0.00016 -0.00113 0.00520 0.00028 -0.00040 130 8D-1 -0.00013 -0.00011 0.00119 -0.00007 0.00005 131 8D+2 0.00009 -0.00349 -0.00120 0.00027 -0.00100 132 8D-2 -0.00030 0.00355 -0.00174 -0.00061 0.00018 133 7 Ag 1S 0.00054 0.00139 -0.00206 -0.00018 0.00116 134 2S 0.00081 0.09712 -0.00471 -0.01798 0.03314 135 3S -0.00163 0.03148 -0.01670 -0.00343 0.01311 136 4PX 0.00026 0.00505 -0.00317 0.00018 0.00078 137 4PY -0.00036 -0.01222 0.00157 0.00154 0.00084 138 4PZ 0.00000 -0.00075 0.00010 0.00011 0.00033 139 5PX -0.00326 -0.01624 0.00496 -0.00031 -0.00289 140 5PY 0.00256 0.01432 -0.00493 -0.00013 -0.00669 141 5PZ 0.00000 0.00005 -0.00080 0.00007 -0.00123 142 6PX 0.00118 0.00213 0.00404 0.00284 -0.00912 143 6PY -0.00157 -0.00083 -0.00578 -0.00036 0.00088 144 6PZ 0.00001 -0.00064 -0.00045 0.00037 -0.00101 145 7D 0 0.00007 -0.01142 -0.04619 0.00456 -0.00924 146 7D+1 0.00003 -0.00276 -0.01208 0.00051 -0.00154 147 7D-1 -0.00009 0.00206 0.00660 -0.00126 0.00220 148 7D+2 0.00110 -0.00625 -0.02910 0.00919 -0.00485 149 7D-2 0.00006 -0.02678 -0.07235 0.00491 -0.01772 150 8D 0 -0.00097 -0.00367 -0.01238 0.00087 -0.00192 151 8D+1 -0.00020 -0.00062 -0.00365 0.00005 -0.00017 152 8D-1 0.00017 0.00046 0.00180 -0.00020 0.00045 153 8D+2 -0.00081 -0.00065 -0.00813 0.00143 -0.00063 154 8D-2 -0.00173 -0.00726 -0.02006 0.00076 -0.00278 155 8 N 1S 0.00156 -0.01006 -0.00141 -0.00993 0.00000 156 2S -0.00555 0.02017 0.00247 0.02378 0.00000 157 3S -0.00155 0.02283 -0.00137 0.02464 0.00000 158 4PX -0.00274 0.07461 -0.03065 0.04635 0.00000 159 4PY 0.00000 0.00000 0.00001 0.00000 -0.00247 160 4PZ 0.00000 0.00003 -0.00001 0.00002 0.00051 161 5PX 0.00350 0.02182 -0.00755 0.02654 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00086 163 5PZ 0.00000 0.00001 0.00000 0.00001 0.00005 164 9 C 1S -0.00045 0.00429 -0.00279 0.00182 0.00020 165 2S 0.00079 -0.01156 0.00554 -0.00442 -0.00088 166 3S 0.00053 -0.01976 0.00510 -0.00166 -0.00311 167 4PX -0.00168 -0.01765 -0.00256 -0.00274 0.00089 168 4PY -0.00068 -0.00805 0.01322 -0.00750 0.00205 169 4PZ -0.00009 -0.00107 0.00198 -0.00096 0.00066 170 5PX -0.00015 0.00596 -0.00445 -0.00240 -0.00496 171 5PY -0.00020 0.00435 0.00002 0.00304 0.00311 172 5PZ -0.00004 0.00058 0.00008 0.00037 0.00061 173 10 C 1S -0.00026 -0.00276 0.00190 -0.00127 0.00001 174 2S -0.00020 0.00652 -0.00304 0.00425 0.00030 175 3S 0.00020 0.01735 -0.00783 0.00433 -0.00135 176 4PX 0.00087 0.01763 0.00359 0.00669 -0.00029 177 4PY 0.00031 0.00177 0.00378 0.00014 -0.00019 178 4PZ 0.00004 0.00015 0.00082 0.00004 -0.00018 179 5PX 0.00052 0.00679 -0.00229 0.00431 -0.00093 180 5PY 0.00132 -0.00203 0.00088 -0.00327 0.00133 181 5PZ 0.00017 -0.00030 0.00027 -0.00040 0.00002 182 11 C 1S 0.00013 0.00036 -0.00042 -0.00048 0.00000 183 2S -0.00042 -0.00069 -0.00076 0.00150 0.00000 184 3S -0.00174 -0.00132 -0.00147 0.00685 0.00000 185 4PX -0.00001 0.00011 -0.00217 0.00164 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00040 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 188 5PX 0.00056 -0.00215 0.00039 -0.00420 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00184 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00015 191 12 C 1S -0.00026 -0.00276 0.00191 -0.00127 -0.00001 192 2S -0.00020 0.00652 -0.00304 0.00425 -0.00030 193 3S 0.00020 0.01735 -0.00784 0.00433 0.00135 194 4PX 0.00086 0.01763 0.00358 0.00669 0.00029 195 4PY -0.00031 -0.00177 -0.00378 -0.00014 -0.00019 196 4PZ -0.00004 -0.00013 -0.00081 -0.00004 -0.00018 197 5PX 0.00052 0.00678 -0.00228 0.00431 0.00093 198 5PY -0.00132 0.00203 -0.00088 0.00327 0.00133 199 5PZ -0.00017 0.00031 -0.00027 0.00040 0.00002 200 13 C 1S -0.00045 0.00429 -0.00280 0.00182 -0.00020 201 2S 0.00079 -0.01156 0.00554 -0.00442 0.00088 202 3S 0.00053 -0.01976 0.00511 -0.00166 0.00311 203 4PX -0.00168 -0.01765 -0.00255 -0.00274 -0.00089 204 4PY 0.00068 0.00805 -0.01323 0.00750 0.00205 205 4PZ 0.00009 0.00105 -0.00197 0.00096 0.00066 206 5PX -0.00015 0.00595 -0.00444 -0.00240 0.00496 207 5PY 0.00020 -0.00435 -0.00002 -0.00304 0.00311 208 5PZ 0.00004 -0.00057 -0.00008 -0.00038 0.00061 209 14 H 1S -0.00014 0.00229 0.00149 0.00058 0.00000 210 2S 0.00090 0.00405 0.00153 -0.00252 0.00000 211 15 H 1S 0.00065 -0.00747 -0.00252 -0.00371 0.00011 212 2S 0.00016 -0.00413 -0.00122 -0.00456 0.00528 213 16 H 1S -0.00032 -0.00335 -0.00296 -0.00159 0.00037 214 2S 0.00094 -0.00570 -0.00117 -0.00486 0.00121 215 17 H 1S -0.00032 -0.00335 -0.00296 -0.00159 -0.00037 216 2S 0.00094 -0.00570 -0.00116 -0.00486 -0.00121 217 18 H 1S 0.00065 -0.00747 -0.00252 -0.00371 -0.00011 218 2S 0.00016 -0.00413 -0.00122 -0.00456 -0.00528 6 7 8 9 10 6 4PZ 0.99846 7 5PX -0.00001 0.01657 8 5PY -0.00217 0.00000 0.04184 9 5PZ 0.00455 0.00000 0.00383 0.00283 10 6PX 0.00000 0.00242 0.00000 0.00000 0.00520 11 6PY 0.00076 0.00000 -0.00605 -0.00184 0.00000 12 6PZ -0.00152 0.00000 -0.00089 0.00034 0.00000 13 7D 0 0.00000 0.00673 0.00000 0.00000 0.02680 14 7D+1 0.00009 0.00003 -0.00372 -0.00417 0.00000 15 7D-1 0.00000 -0.00217 -0.00001 0.00000 0.00055 16 7D+2 -0.00001 0.01906 0.00001 0.00002 0.00669 17 7D-2 0.00038 0.00000 -0.03939 -0.00254 0.00001 18 8D 0 0.00000 0.00071 0.00000 0.00000 0.00719 19 8D+1 -0.00011 0.00001 -0.00114 -0.00082 0.00000 20 8D-1 0.00000 -0.00052 0.00000 0.00000 0.00025 21 8D+2 0.00000 0.00636 0.00000 0.00000 0.00209 22 8D-2 0.00004 0.00000 -0.01101 -0.00075 0.00000 23 2 Ag 1S 0.00000 0.00261 0.00000 0.00000 -0.00085 24 2S 0.00000 0.01984 0.00000 0.00000 0.00204 25 3S 0.00000 -0.00717 0.00000 0.00000 -0.00732 26 4PX 0.00000 -0.00062 0.00000 0.00000 -0.00258 27 4PY 0.00015 0.00000 -0.00640 -0.00056 0.00000 28 4PZ -0.00010 0.00000 -0.00157 -0.00037 0.00000 29 5PX 0.00000 -0.00780 0.00000 -0.00001 0.00289 30 5PY -0.00017 0.00000 0.00963 0.00047 0.00000 31 5PZ -0.00055 0.00000 0.00360 0.00086 0.00000 32 6PX 0.00000 0.00577 0.00000 0.00000 0.00388 33 6PY 0.00065 0.00000 -0.00197 -0.00123 0.00000 34 6PZ -0.00030 0.00000 0.00001 0.00011 0.00000 35 7D 0 0.00000 -0.01551 0.00000 0.00000 -0.00552 36 7D+1 0.00862 0.00002 0.00178 -0.02008 0.00001 37 7D-1 0.00000 -0.00148 -0.00001 0.00000 -0.00185 38 7D+2 0.00000 0.03510 0.00001 0.00000 -0.00100 39 7D-2 -0.00088 0.00000 0.00999 0.00245 0.00000 40 8D 0 0.00000 -0.00483 0.00000 0.00000 -0.00135 41 8D+1 0.00189 0.00000 0.00051 -0.00555 0.00000 42 8D-1 0.00000 -0.00038 0.00000 0.00000 -0.00050 43 8D+2 0.00000 0.01002 0.00000 0.00000 -0.00019 44 8D-2 -0.00027 0.00000 0.00354 0.00077 0.00000 45 3 Ag 1S -0.00013 0.00213 0.00863 0.00071 -0.00099 46 2S -0.00309 0.01733 0.06951 0.00670 -0.00222 47 3S -0.00178 0.00090 0.03421 0.00424 -0.00424 48 4PX -0.00022 -0.00139 0.00154 0.00036 -0.00120 49 4PY 0.00009 0.00141 -0.00375 -0.00026 -0.00040 50 4PZ -0.00022 0.00004 -0.00079 -0.00025 0.00010 51 5PX 0.00066 -0.00039 -0.01283 -0.00173 0.00211 52 5PY -0.00051 -0.00111 0.00879 0.00073 0.00101 53 5PZ -0.00025 0.00014 0.00260 0.00038 0.00013 54 6PX 0.00116 -0.00116 -0.01283 -0.00238 -0.00188 55 6PY 0.00020 0.00107 0.00194 -0.00035 -0.00029 56 6PZ 0.00040 0.00051 0.00189 -0.00025 0.00021 57 7D 0 0.00167 -0.01117 -0.02599 -0.00433 -0.00412 58 7D+1 0.00466 0.00123 0.00408 -0.01357 -0.00438 59 7D-1 0.00760 0.00282 0.00608 -0.01923 -0.00230 60 7D+2 0.00085 -0.02308 -0.01446 -0.00284 0.00903 61 7D-2 -0.00154 0.02265 0.04581 0.00406 0.00983 62 8D 0 0.00039 -0.00321 -0.00794 -0.00128 -0.00101 63 8D+1 0.00107 0.00037 0.00105 -0.00384 -0.00125 64 8D-1 0.00182 0.00077 0.00177 -0.00547 -0.00069 65 8D+2 0.00019 -0.00631 -0.00416 -0.00083 0.00246 66 8D-2 -0.00025 0.00644 0.01237 0.00109 0.00279 67 4 Ag 1S 0.00008 0.00237 -0.00022 0.00002 0.00082 68 2S 0.00175 -0.00217 -0.02017 -0.00368 0.00708 69 3S 0.00126 -0.00180 -0.02246 -0.00274 0.00468 70 4PX -0.00040 0.00001 0.00662 0.00077 -0.00123 71 4PY 0.00002 -0.00085 -0.00048 -0.00007 0.00072 72 4PZ -0.00004 0.00010 -0.00117 0.00018 -0.00002 73 5PX 0.00097 -0.00284 -0.01681 -0.00206 -0.00026 74 5PY 0.00020 0.00123 -0.00122 -0.00032 -0.00108 75 5PZ 0.00014 -0.00004 0.00291 -0.00027 0.00019 76 6PX 0.00110 -0.00205 -0.01020 -0.00214 -0.00112 77 6PY -0.00029 0.00061 0.00148 0.00058 0.00028 78 6PZ -0.00007 -0.00020 0.00072 0.00022 0.00012 79 7D 0 -0.00040 -0.00365 0.00338 0.00004 0.00460 80 7D+1 0.00048 -0.00485 -0.00004 0.00117 0.00116 81 7D-1 0.00033 -0.00137 -0.00040 0.00100 -0.00052 82 7D+2 0.00028 -0.00341 -0.00393 0.00013 0.00021 83 7D-2 0.00001 0.00310 -0.00120 0.00052 0.00025 84 8D 0 -0.00008 -0.00089 0.00103 -0.00002 0.00115 85 8D+1 0.00001 -0.00130 -0.00002 0.00048 0.00034 86 8D-1 0.00005 -0.00030 -0.00004 0.00031 -0.00018 87 8D+2 0.00007 -0.00116 -0.00105 0.00007 0.00015 88 8D-2 0.00004 0.00051 -0.00095 0.00007 0.00012 89 5 Ag 1S 0.00000 0.00325 0.00000 0.00000 0.00168 90 2S 0.00001 -0.00824 0.00000 -0.00001 0.00880 91 3S 0.00000 -0.00129 -0.00001 0.00000 0.00063 92 4PX 0.00000 0.00127 0.00000 0.00000 0.00003 93 4PY -0.00053 0.00000 0.00756 0.00119 0.00000 94 4PZ -0.00004 0.00000 -0.00124 0.00017 0.00000 95 5PX 0.00000 -0.00313 0.00000 0.00000 -0.00078 96 5PY 0.00123 0.00000 -0.01717 -0.00251 0.00000 97 5PZ 0.00017 0.00000 0.00256 -0.00023 0.00000 98 6PX 0.00000 -0.00022 0.00000 0.00000 0.00079 99 6PY -0.00118 0.00000 0.00948 0.00225 0.00000 100 6PZ 0.00010 0.00000 -0.00054 -0.00008 0.00000 101 7D 0 0.00000 -0.00285 0.00000 0.00000 0.00486 102 7D+1 0.00073 -0.00002 0.00032 -0.00119 -0.00001 103 7D-1 0.00000 -0.00187 0.00000 0.00000 0.00484 104 7D+2 0.00000 0.00456 0.00000 0.00000 -0.00206 105 7D-2 0.00019 0.00000 -0.00122 -0.00033 0.00000 106 8D 0 0.00000 -0.00055 0.00000 0.00000 0.00124 107 8D+1 0.00002 0.00000 0.00008 -0.00017 0.00000 108 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00138 109 8D+2 0.00000 0.00122 0.00000 0.00000 -0.00055 110 8D-2 0.00004 0.00000 -0.00008 -0.00007 0.00000 111 6 Ag 1S -0.00008 0.00238 0.00022 -0.00001 0.00082 112 2S -0.00174 -0.00218 0.02018 0.00367 0.00709 113 3S -0.00126 -0.00181 0.02246 0.00274 0.00468 114 4PX 0.00040 0.00002 -0.00662 -0.00077 -0.00123 115 4PY 0.00002 0.00085 -0.00048 -0.00007 -0.00072 116 4PZ -0.00004 -0.00010 -0.00117 0.00018 0.00002 117 5PX -0.00096 -0.00284 0.01681 0.00205 -0.00026 118 5PY 0.00020 -0.00123 -0.00122 -0.00032 0.00108 119 5PZ 0.00014 0.00005 0.00290 -0.00027 -0.00019 120 6PX -0.00110 -0.00205 0.01020 0.00214 -0.00112 121 6PY -0.00029 -0.00061 0.00149 0.00058 -0.00028 122 6PZ -0.00007 0.00019 0.00071 0.00022 -0.00012 123 7D 0 0.00040 -0.00366 -0.00337 -0.00004 0.00460 124 7D+1 0.00048 0.00482 -0.00004 0.00117 -0.00116 125 7D-1 -0.00033 -0.00135 0.00039 -0.00100 -0.00051 126 7D+2 -0.00028 -0.00340 0.00393 -0.00013 0.00021 127 7D-2 0.00001 -0.00311 -0.00120 0.00052 -0.00026 128 8D 0 0.00008 -0.00089 -0.00103 0.00002 0.00115 129 8D+1 0.00001 0.00129 -0.00002 0.00048 -0.00034 130 8D-1 -0.00005 -0.00029 0.00004 -0.00031 -0.00018 131 8D+2 -0.00007 -0.00115 0.00105 -0.00007 0.00015 132 8D-2 0.00004 -0.00052 -0.00095 0.00007 -0.00012 133 7 Ag 1S 0.00013 0.00213 -0.00863 -0.00071 -0.00099 134 2S 0.00308 0.01735 -0.06950 -0.00668 -0.00222 135 3S 0.00178 0.00090 -0.03420 -0.00425 -0.00425 136 4PX 0.00022 -0.00139 -0.00154 -0.00036 -0.00120 137 4PY 0.00009 -0.00141 -0.00375 -0.00026 0.00040 138 4PZ -0.00022 -0.00004 -0.00079 -0.00025 -0.00010 139 5PX -0.00066 -0.00040 0.01283 0.00173 0.00211 140 5PY -0.00050 0.00111 0.00879 0.00073 -0.00101 141 5PZ -0.00025 -0.00014 0.00259 0.00038 -0.00013 142 6PX -0.00115 -0.00116 0.01284 0.00238 -0.00187 143 6PY 0.00020 -0.00107 0.00194 -0.00035 0.00029 144 6PZ 0.00040 -0.00051 0.00189 -0.00026 -0.00021 145 7D 0 -0.00167 -0.01117 0.02599 0.00430 -0.00413 146 7D+1 0.00466 -0.00125 0.00407 -0.01358 0.00434 147 7D-1 -0.00760 0.00280 -0.00604 0.01924 -0.00230 148 7D+2 -0.00085 -0.02307 0.01442 0.00282 0.00904 149 7D-2 -0.00153 -0.02268 0.04582 0.00404 -0.00983 150 8D 0 -0.00039 -0.00321 0.00794 0.00128 -0.00101 151 8D+1 0.00107 -0.00037 0.00104 -0.00385 0.00124 152 8D-1 -0.00182 0.00076 -0.00176 0.00547 -0.00069 153 8D+2 -0.00019 -0.00631 0.00415 0.00083 0.00246 154 8D-2 -0.00025 -0.00645 0.01237 0.00108 -0.00279 155 8 N 1S 0.00000 0.01007 0.00000 0.00000 0.00223 156 2S 0.00001 -0.01900 0.00000 -0.00001 -0.00354 157 3S 0.00001 -0.02583 0.00000 -0.00001 -0.00806 158 4PX 0.00002 -0.04774 0.00000 -0.00002 -0.02248 159 4PY 0.00056 0.00000 0.00908 0.00027 0.00001 160 4PZ -0.00683 -0.00003 0.00074 0.00735 -0.00002 161 5PX 0.00001 -0.02357 0.00000 -0.00001 -0.00901 162 5PY 0.00029 0.00000 0.00437 0.00001 0.00000 163 5PZ -0.00223 -0.00001 0.00048 0.00317 -0.00001 164 9 C 1S 0.00001 -0.00027 -0.00078 -0.00005 -0.00466 165 2S -0.00008 0.00254 0.00360 0.00031 0.00563 166 3S -0.00024 0.00220 0.01381 0.00131 0.00274 167 4PX 0.00015 -0.00375 -0.00708 -0.00083 0.00171 168 4PY 0.00068 0.01382 -0.00448 -0.00097 0.00604 169 4PZ -0.00336 0.00164 -0.00058 0.00247 0.00059 170 5PX -0.00045 -0.00156 0.00293 0.00028 -0.00027 171 5PY 0.00060 0.00073 -0.00594 -0.00081 -0.00008 172 5PZ -0.00136 0.00004 -0.00079 0.00068 -0.00016 173 10 C 1S 0.00001 -0.00213 -0.00106 -0.00013 -0.00239 174 2S 0.00002 0.00091 0.00127 0.00016 0.00209 175 3S -0.00014 -0.00487 0.00021 0.00006 -0.00179 176 4PX -0.00005 -0.00430 0.00585 0.00063 -0.00196 177 4PY -0.00017 -0.00057 0.00125 0.00044 0.01211 178 4PZ 0.00114 -0.00021 0.00059 -0.00310 0.00141 179 5PX -0.00007 -0.00492 -0.00264 -0.00027 -0.00021 180 5PY -0.00004 0.00064 0.00039 0.00025 0.00130 181 5PZ 0.00096 0.00003 0.00022 -0.00120 0.00016 182 11 C 1S 0.00000 -0.00107 0.00000 0.00000 -0.00594 183 2S 0.00000 -0.00027 0.00000 0.00000 0.00828 184 3S 0.00000 -0.00430 0.00000 0.00000 0.00515 185 4PX 0.00000 -0.00054 0.00000 0.00000 0.01410 186 4PY -0.00035 0.00000 0.00061 0.00082 0.00000 187 4PZ 0.00297 0.00000 0.00065 -0.00539 0.00001 188 5PX 0.00000 0.00333 0.00000 0.00000 0.00082 189 5PY 0.00004 0.00000 0.00146 0.00042 0.00000 190 5PZ 0.00096 0.00000 0.00036 -0.00189 0.00000 191 12 C 1S -0.00001 -0.00213 0.00106 0.00013 -0.00239 192 2S -0.00002 0.00091 -0.00126 -0.00016 0.00209 193 3S 0.00015 -0.00487 -0.00021 -0.00006 -0.00179 194 4PX 0.00006 -0.00430 -0.00585 -0.00063 -0.00196 195 4PY -0.00017 0.00057 0.00125 0.00044 -0.01210 196 4PZ 0.00114 0.00021 0.00059 -0.00310 -0.00142 197 5PX 0.00008 -0.00493 0.00264 0.00027 -0.00021 198 5PY -0.00004 -0.00064 0.00039 0.00025 -0.00130 199 5PZ 0.00096 -0.00003 0.00022 -0.00120 -0.00016 200 13 C 1S -0.00001 -0.00027 0.00078 0.00005 -0.00466 201 2S 0.00007 0.00254 -0.00360 -0.00030 0.00563 202 3S 0.00024 0.00221 -0.01381 -0.00131 0.00275 203 4PX -0.00015 -0.00375 0.00707 0.00083 0.00171 204 4PY 0.00068 -0.01382 -0.00448 -0.00098 -0.00604 205 4PZ -0.00336 -0.00165 -0.00057 0.00247 -0.00059 206 5PX 0.00045 -0.00156 -0.00293 -0.00028 -0.00027 207 5PY 0.00060 -0.00073 -0.00594 -0.00081 0.00007 208 5PZ -0.00136 -0.00004 -0.00079 0.00068 0.00016 209 14 H 1S 0.00000 -0.00016 0.00000 0.00000 -0.00387 210 2S 0.00000 0.00176 0.00000 0.00000 -0.00458 211 15 H 1S 0.00003 -0.00157 -0.00110 -0.00010 0.00212 212 2S 0.00059 0.00299 -0.00915 -0.00096 0.00250 213 16 H 1S 0.00004 0.00317 -0.00194 -0.00016 -0.00292 214 2S 0.00012 0.00393 -0.00282 -0.00025 -0.00100 215 17 H 1S -0.00004 0.00317 0.00194 0.00016 -0.00292 216 2S -0.00012 0.00393 0.00282 0.00025 -0.00100 217 18 H 1S -0.00003 -0.00157 0.00110 0.00010 0.00212 218 2S -0.00059 0.00299 0.00915 0.00096 0.00250 11 12 13 14 15 11 6PY 0.02523 12 6PZ 0.00147 0.00076 13 7D 0 0.00000 0.00000 0.75261 14 7D+1 0.00490 -0.01073 0.00000 0.75405 15 7D-1 -0.00010 -0.00002 -0.00006 0.00000 0.75417 16 7D+2 0.00002 -0.00001 0.00242 0.00000 0.00112 17 7D-2 -0.02341 -0.00142 0.00000 -0.00029 0.00000 18 8D 0 0.00000 0.00000 0.20571 0.00000 0.00077 19 8D+1 0.00148 -0.00289 0.00000 0.20996 0.00000 20 8D-1 -0.00003 -0.00001 0.00069 0.00000 0.21051 21 8D+2 0.00001 0.00000 -0.00024 0.00000 0.00004 22 8D-2 -0.00521 -0.00021 0.00000 -0.00045 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00016 0.00000 0.00015 24 2S 0.00001 -0.00001 -0.01354 0.00001 -0.00200 25 3S 0.00000 0.00000 -0.02231 -0.00004 -0.00601 26 4PX 0.00000 0.00000 -0.01015 0.00000 -0.00056 27 4PY -0.00380 -0.00018 0.00000 0.00007 0.00000 28 4PZ 0.00062 0.00039 0.00000 -0.00881 0.00000 29 5PX 0.00000 0.00000 0.02196 0.00000 -0.00130 30 5PY 0.00378 -0.00057 0.00000 -0.00554 -0.00001 31 5PZ -0.00128 -0.00041 0.00000 0.02121 0.00000 32 6PX 0.00001 0.00000 -0.02007 -0.00006 0.00142 33 6PY -0.01304 0.00019 -0.00003 -0.02916 -0.00008 34 6PZ 0.00040 -0.00026 0.00002 0.00575 0.00000 35 7D 0 0.00000 0.00000 -0.01210 0.00000 -0.00010 36 7D+1 -0.00461 0.00263 0.00000 0.02956 0.00000 37 7D-1 -0.00003 0.00000 0.00018 0.00000 -0.00838 38 7D+2 0.00000 0.00000 0.00658 0.00001 -0.00039 39 7D-2 0.02003 0.00127 0.00000 -0.00051 0.00000 40 8D 0 0.00000 0.00000 -0.00063 0.00000 0.00008 41 8D+1 -0.00145 0.00069 0.00000 0.00211 0.00000 42 8D-1 -0.00001 0.00000 -0.00020 0.00000 -0.00235 43 8D+2 0.00000 0.00000 -0.00021 0.00000 -0.00027 44 8D-2 0.00539 0.00033 0.00000 -0.00005 0.00000 45 3 Ag 1S -0.00194 0.00012 0.00034 -0.00014 0.00021 46 2S -0.01448 -0.00232 -0.01243 -0.00048 0.00238 47 3S -0.01819 -0.00158 -0.04414 0.00809 0.00182 48 4PX 0.00055 0.00032 -0.00406 0.00006 0.00166 49 4PY -0.00125 -0.00021 -0.00796 0.00150 0.00174 50 4PZ -0.00015 0.00053 -0.00152 -0.00435 -0.00781 51 5PX 0.00812 0.00053 0.01534 0.00023 -0.00509 52 5PY 0.00127 0.00008 0.01925 -0.00530 -0.00442 53 5PZ -0.00020 -0.00037 0.00385 0.00961 0.02110 54 6PX 0.01662 0.00121 0.00118 0.00244 -0.00329 55 6PY 0.00459 0.00020 0.01035 -0.00138 -0.00368 56 6PZ -0.00081 -0.00041 0.00132 0.00194 0.00293 57 7D 0 -0.00754 0.00108 -0.01183 0.00274 0.00419 58 7D+1 0.02152 0.00151 0.00242 0.00173 0.01586 59 7D-1 0.00306 -0.00642 0.00437 0.01589 0.01962 60 7D+2 0.00100 -0.00221 -0.00601 0.00299 0.00082 61 7D-2 0.01752 0.00201 0.00494 -0.00090 -0.00403 62 8D 0 -0.00186 0.00036 -0.00044 0.00033 0.00032 63 8D+1 0.00635 0.00041 0.00002 -0.00010 0.00057 64 8D-1 0.00075 -0.00177 0.00031 0.00191 0.00119 65 8D+2 0.00079 -0.00056 -0.00172 -0.00010 -0.00019 66 8D-2 0.00505 0.00058 -0.00061 -0.00031 -0.00040 67 4 Ag 1S 0.00053 0.00029 -0.00026 0.00014 0.00012 68 2S 0.02753 0.00063 0.00360 0.00154 -0.00033 69 3S 0.02038 0.00054 0.00887 0.01550 0.00563 70 4PX 0.00005 0.00012 -0.00032 -0.00043 -0.00065 71 4PY -0.00022 -0.00026 0.00028 -0.00010 0.00034 72 4PZ -0.00001 0.00001 -0.00016 -0.00057 -0.00027 73 5PX 0.00524 0.00067 0.00177 -0.00112 -0.00116 74 5PY 0.00070 0.00009 0.00070 -0.00207 -0.00135 75 5PZ -0.00041 -0.00002 -0.00003 -0.00122 -0.00033 76 6PX 0.01030 0.00068 0.00066 -0.00384 -0.00387 77 6PY -0.00444 -0.00032 -0.00378 -0.00117 0.00222 78 6PZ -0.00118 0.00019 -0.00016 -0.00160 -0.00210 79 7D 0 -0.01646 -0.00033 -0.00036 -0.00067 -0.00061 80 7D+1 -0.02639 0.00349 -0.00002 0.00190 0.00171 81 7D-1 0.00788 0.00372 0.00000 0.00211 -0.00040 82 7D+2 -0.00628 0.00022 0.00210 -0.00011 0.00085 83 7D-2 0.01092 0.00035 0.00237 0.00017 -0.00006 84 8D 0 -0.00495 -0.00008 0.00019 -0.00059 -0.00039 85 8D+1 -0.00766 0.00097 0.00007 0.00129 0.00093 86 8D-1 0.00224 0.00103 -0.00004 0.00108 0.00017 87 8D+2 -0.00219 0.00004 0.00059 0.00016 0.00048 88 8D-2 0.00313 0.00009 0.00079 0.00042 0.00035 89 5 Ag 1S 0.00000 0.00000 -0.00051 0.00000 0.00019 90 2S 0.00001 0.00000 0.00532 -0.00001 0.00284 91 3S -0.00001 0.00000 0.00545 0.00005 0.00535 92 4PX 0.00001 0.00000 0.00129 0.00000 -0.00005 93 4PY -0.00891 -0.00092 0.00000 -0.00049 0.00000 94 4PZ 0.00184 0.00016 0.00000 -0.00076 0.00000 95 5PX 0.00000 0.00000 -0.00140 -0.00001 -0.00108 96 5PY 0.01126 0.00054 0.00000 0.00025 0.00000 97 5PZ -0.00293 -0.00010 0.00000 0.00132 0.00000 98 6PX 0.00000 0.00000 -0.00142 -0.00002 0.00228 99 6PY -0.01137 -0.00072 0.00002 0.00438 0.00011 100 6PZ 0.00164 0.00004 0.00000 -0.00096 -0.00002 101 7D 0 0.00000 -0.00001 0.00082 0.00000 0.00001 102 7D+1 0.01476 0.00260 0.00000 0.00332 0.00000 103 7D-1 -0.00005 -0.00001 0.00010 0.00000 -0.00020 104 7D+2 0.00003 0.00001 0.00060 0.00000 0.00042 105 7D-2 -0.00730 0.00024 0.00000 0.00014 0.00000 106 8D 0 0.00000 0.00000 -0.00019 0.00000 -0.00036 107 8D+1 0.00431 0.00075 0.00000 0.00046 0.00000 108 8D-1 -0.00002 0.00000 0.00009 0.00000 0.00009 109 8D+2 0.00001 0.00000 0.00076 0.00000 0.00011 110 8D-2 -0.00189 0.00006 0.00000 0.00005 0.00000 111 6 Ag 1S -0.00053 -0.00029 -0.00026 -0.00014 0.00012 112 2S -0.02752 -0.00064 0.00360 -0.00154 -0.00034 113 3S -0.02039 -0.00055 0.00884 -0.01545 0.00552 114 4PX -0.00005 -0.00012 -0.00032 0.00043 -0.00065 115 4PY -0.00023 -0.00026 -0.00028 -0.00010 -0.00034 116 4PZ -0.00001 0.00000 0.00016 -0.00057 0.00028 117 5PX -0.00523 -0.00067 0.00178 0.00110 -0.00116 118 5PY 0.00071 0.00009 -0.00070 -0.00207 0.00133 119 5PZ -0.00041 -0.00002 0.00003 -0.00122 0.00033 120 6PX -0.01030 -0.00067 0.00069 0.00385 -0.00368 121 6PY -0.00444 -0.00032 0.00379 -0.00115 -0.00213 122 6PZ -0.00117 0.00019 0.00016 -0.00161 0.00212 123 7D 0 0.01654 0.00032 -0.00036 0.00067 -0.00061 124 7D+1 -0.02618 0.00353 0.00002 0.00190 -0.00171 125 7D-1 -0.00782 -0.00371 0.00000 -0.00211 -0.00040 126 7D+2 0.00619 -0.00023 0.00210 0.00011 0.00085 127 7D-2 0.01091 0.00035 -0.00237 0.00017 0.00006 128 8D 0 0.00497 0.00008 0.00019 0.00059 -0.00039 129 8D+1 -0.00760 0.00098 -0.00007 0.00130 -0.00094 130 8D-1 -0.00223 -0.00103 -0.00004 -0.00108 0.00017 131 8D+2 0.00216 -0.00004 0.00059 -0.00016 0.00047 132 8D-2 0.00313 0.00009 -0.00079 0.00042 -0.00035 133 7 Ag 1S 0.00194 -0.00012 0.00034 0.00014 0.00022 134 2S 0.01448 0.00231 -0.01243 0.00051 0.00238 135 3S 0.01819 0.00158 -0.04415 -0.00808 0.00175 136 4PX -0.00055 -0.00032 -0.00407 -0.00006 0.00166 137 4PY -0.00125 -0.00021 0.00796 0.00150 -0.00173 138 4PZ -0.00015 0.00053 0.00151 -0.00435 0.00781 139 5PX -0.00812 -0.00053 0.01535 -0.00024 -0.00508 140 5PY 0.00127 0.00008 -0.01925 -0.00528 0.00438 141 5PZ -0.00019 -0.00037 -0.00383 0.00962 -0.02110 142 6PX -0.01662 -0.00120 0.00120 -0.00245 -0.00312 143 6PY 0.00459 0.00020 -0.01036 -0.00138 0.00358 144 6PZ -0.00081 -0.00041 -0.00132 0.00194 -0.00291 145 7D 0 0.00754 -0.00109 -0.01184 -0.00273 0.00416 146 7D+1 0.02131 0.00147 -0.00240 0.00174 -0.01587 147 7D-1 -0.00287 0.00645 0.00434 -0.01590 0.01962 148 7D+2 -0.00092 0.00221 -0.00601 -0.00297 0.00082 149 7D-2 0.01755 0.00201 -0.00495 -0.00091 0.00400 150 8D 0 0.00185 -0.00036 -0.00044 -0.00033 0.00032 151 8D+1 0.00629 0.00040 -0.00002 -0.00010 -0.00057 152 8D-1 -0.00069 0.00178 0.00031 -0.00191 0.00119 153 8D+2 -0.00076 0.00056 -0.00172 0.00010 -0.00019 154 8D-2 0.00505 0.00058 0.00061 -0.00031 0.00039 155 8 N 1S 0.00000 0.00000 -0.00210 0.00000 -0.00011 156 2S 0.00000 0.00000 0.00587 -0.00001 0.00053 157 3S 0.00000 0.00001 0.01271 -0.00002 -0.00073 158 4PX -0.00001 0.00000 0.00229 -0.00001 0.00070 159 4PY -0.05224 -0.00626 0.00000 0.00064 0.00000 160 4PZ -0.00830 0.00726 0.00000 0.00363 0.00000 161 5PX 0.00000 0.00000 0.01242 -0.00002 0.00182 162 5PY 0.01009 0.00079 0.00000 -0.00035 -0.00001 163 5PZ 0.00067 0.00344 0.00000 -0.00613 0.00000 164 9 C 1S -0.00670 -0.00074 -0.00005 0.00068 0.00018 165 2S 0.01444 0.00144 -0.00078 -0.00158 -0.00036 166 3S 0.02173 0.00230 0.00388 -0.00651 -0.00128 167 4PX 0.00906 0.00163 0.00373 -0.00216 -0.00073 168 4PY 0.03789 0.00276 -0.00376 -0.00414 0.00085 169 4PZ 0.00452 0.00454 -0.00018 0.02702 0.00144 170 5PX 0.01007 0.00107 -0.00907 0.00343 0.00202 171 5PY 0.00989 0.00101 0.00212 -0.00044 0.00166 172 5PZ 0.00126 0.00122 -0.00130 0.01066 -0.00756 173 10 C 1S 0.00097 0.00013 0.00003 -0.00029 -0.00017 174 2S -0.00326 -0.00039 0.00139 0.00050 0.00005 175 3S 0.00515 0.00037 -0.00608 0.00354 0.00293 176 4PX 0.00387 -0.00029 -0.00067 0.00128 0.00073 177 4PY 0.01872 0.00209 -0.00065 0.00011 -0.00072 178 4PZ 0.00282 0.00052 0.00097 -0.00007 0.00449 179 5PX -0.00216 -0.00023 -0.00174 0.00330 0.00102 180 5PY -0.00388 -0.00044 -0.00683 -0.00142 0.00007 181 5PZ -0.00026 -0.00030 0.00057 0.00311 0.00680 182 11 C 1S 0.00000 0.00000 -0.00046 0.00000 0.00009 183 2S 0.00001 0.00000 0.00090 0.00000 -0.00022 184 3S 0.00000 0.00000 0.01085 0.00000 -0.00185 185 4PX 0.00001 0.00000 0.00184 0.00001 -0.00038 186 4PY -0.00792 -0.00136 0.00000 0.00292 0.00000 187 4PZ -0.00048 -0.00133 -0.00001 -0.01945 0.00000 188 5PX 0.00000 0.00000 -0.00097 0.00001 -0.00008 189 5PY 0.00335 0.00022 0.00000 -0.00027 0.00000 190 5PZ 0.00054 -0.00050 -0.00001 -0.01406 0.00000 191 12 C 1S -0.00097 -0.00014 0.00003 0.00029 -0.00017 192 2S 0.00326 0.00040 0.00139 -0.00051 0.00004 193 3S -0.00515 -0.00036 -0.00608 -0.00354 0.00291 194 4PX -0.00388 0.00031 -0.00067 -0.00129 0.00072 195 4PY 0.01871 0.00208 0.00065 0.00010 0.00072 196 4PZ 0.00273 0.00050 -0.00097 -0.00008 -0.00449 197 5PX 0.00216 0.00023 -0.00175 -0.00330 0.00102 198 5PY -0.00388 -0.00044 0.00683 -0.00143 -0.00007 199 5PZ -0.00028 -0.00031 -0.00057 0.00311 -0.00680 200 13 C 1S 0.00670 0.00074 -0.00005 -0.00068 0.00018 201 2S -0.01444 -0.00144 -0.00078 0.00158 -0.00035 202 3S -0.02174 -0.00230 0.00389 0.00652 -0.00123 203 4PX -0.00905 -0.00165 0.00373 0.00213 -0.00071 204 4PY 0.03789 0.00276 0.00375 -0.00415 -0.00085 205 4PZ 0.00443 0.00452 0.00022 0.02702 -0.00145 206 5PX -0.01007 -0.00108 -0.00908 -0.00343 0.00199 207 5PY 0.00990 0.00101 -0.00212 -0.00045 -0.00165 208 5PZ 0.00122 0.00121 0.00131 0.01066 0.00757 209 14 H 1S 0.00000 0.00000 -0.00048 0.00000 0.00016 210 2S 0.00000 0.00000 -0.00347 0.00000 0.00086 211 15 H 1S -0.00885 -0.00047 0.00000 -0.00058 -0.00062 212 2S -0.00932 -0.00052 -0.00465 0.00068 0.00080 213 16 H 1S -0.00907 -0.00092 -0.00008 -0.00017 -0.00006 214 2S -0.00927 -0.00099 -0.00556 -0.00023 0.00067 215 17 H 1S 0.00906 0.00091 -0.00008 0.00017 -0.00006 216 2S 0.00927 0.00099 -0.00556 0.00025 0.00067 217 18 H 1S 0.00885 0.00047 0.00000 0.00059 -0.00062 218 2S 0.00932 0.00052 -0.00465 -0.00066 0.00079 16 17 18 19 20 16 7D+2 0.73695 17 7D-2 0.00000 0.75012 18 8D 0 -0.00043 0.00000 0.05642 19 8D+1 0.00000 -0.00029 0.00000 0.05855 20 8D-1 0.00026 0.00000 0.00040 0.00000 0.05887 21 8D+2 0.20701 0.00000 -0.00049 0.00000 0.00000 22 8D-2 0.00000 0.20697 0.00000 -0.00013 0.00000 23 2 Ag 1S -0.00016 0.00000 -0.00141 0.00000 0.00001 24 2S 0.05280 0.00001 -0.00422 0.00000 -0.00060 25 3S 0.05751 0.00002 -0.00531 -0.00001 -0.00177 26 4PX 0.02490 0.00001 -0.00188 0.00000 -0.00012 27 4PY 0.00000 -0.00586 0.00000 -0.00006 0.00000 28 4PZ 0.00000 0.00019 0.00000 -0.00197 0.00000 29 5PX -0.06005 -0.00001 0.00716 0.00000 -0.00045 30 5PY 0.00000 -0.00557 0.00000 -0.00160 0.00000 31 5PZ 0.00001 -0.00202 0.00000 0.00600 0.00000 32 6PX 0.00886 0.00003 -0.00636 -0.00002 0.00043 33 6PY -0.00001 -0.02496 -0.00001 -0.00841 -0.00002 34 6PZ 0.00001 -0.00120 0.00000 0.00162 0.00000 35 7D 0 0.00770 0.00000 -0.00107 0.00000 -0.00015 36 7D+1 0.00000 -0.00001 0.00000 0.00233 0.00000 37 7D-1 -0.00017 0.00000 -0.00003 0.00000 -0.00234 38 7D+2 -0.01927 -0.00001 -0.00179 0.00000 0.00014 39 7D-2 -0.00001 0.02960 0.00000 -0.00014 0.00000 40 8D 0 -0.00181 0.00000 0.00043 0.00000 0.00000 41 8D+1 0.00000 0.00034 0.00000 -0.00105 0.00000 42 8D-1 0.00024 0.00000 -0.00008 0.00000 -0.00064 43 8D+2 -0.00093 0.00000 -0.00104 0.00000 -0.00001 44 8D-2 0.00000 0.00761 0.00000 -0.00001 0.00000 45 3 Ag 1S -0.00090 -0.00202 -0.00082 0.00011 0.00027 46 2S -0.01265 0.00087 -0.00489 -0.00026 0.00074 47 3S -0.04180 0.02861 -0.01221 0.00230 0.00029 48 4PX -0.01544 0.00447 -0.00069 -0.00006 0.00030 49 4PY -0.00241 0.01660 -0.00151 0.00027 0.00031 50 4PZ -0.00063 0.00147 -0.00032 -0.00104 -0.00179 51 5PX 0.02761 -0.00482 0.00445 0.00009 -0.00145 52 5PY 0.01629 -0.03962 0.00540 -0.00150 -0.00120 53 5PZ 0.00245 -0.00376 0.00105 0.00271 0.00588 54 6PX -0.02155 0.00278 0.00055 0.00079 -0.00104 55 6PY 0.00077 -0.00044 0.00276 -0.00037 -0.00105 56 6PZ 0.00248 -0.00013 0.00033 0.00043 0.00082 57 7D 0 -0.00407 0.00919 -0.00050 0.00038 0.00014 58 7D+1 0.00371 -0.00128 -0.00024 0.00023 0.00049 59 7D-1 0.00063 -0.00417 0.00025 0.00174 0.00087 60 7D+2 0.02049 0.02599 -0.00110 0.00011 -0.00026 61 7D-2 0.03199 -0.01218 -0.00156 -0.00009 -0.00032 62 8D 0 0.00084 0.00103 0.00066 -0.00001 -0.00019 63 8D+1 0.00068 -0.00030 -0.00025 -0.00010 -0.00097 64 8D-1 -0.00035 -0.00046 -0.00019 -0.00025 -0.00099 65 8D+2 0.00512 0.00261 -0.00034 -0.00022 -0.00019 66 8D-2 0.00759 -0.00254 -0.00097 -0.00004 0.00011 67 4 Ag 1S -0.00077 -0.00061 -0.00031 0.00012 0.00005 68 2S -0.00418 -0.00737 0.00198 0.00038 -0.00012 69 3S 0.00818 0.00320 0.00265 0.00437 0.00165 70 4PX 0.00535 -0.00087 -0.00004 -0.00017 -0.00014 71 4PY -0.00215 0.00169 0.00030 -0.00004 0.00005 72 4PZ -0.00032 0.00016 -0.00003 -0.00005 0.00000 73 5PX -0.00949 0.00323 0.00088 -0.00027 -0.00043 74 5PY 0.00060 -0.00345 -0.00007 -0.00060 -0.00031 75 5PZ 0.00074 0.00015 -0.00006 -0.00042 -0.00019 76 6PX -0.01160 0.00133 0.00039 -0.00107 -0.00116 77 6PY 0.00980 -0.00195 -0.00106 -0.00036 0.00068 78 6PZ 0.00066 -0.00087 -0.00005 -0.00040 -0.00059 79 7D 0 0.00148 0.00171 -0.00009 -0.00032 -0.00027 80 7D+1 0.00196 0.00022 0.00032 0.00139 0.00089 81 7D-1 -0.00044 0.00066 -0.00003 0.00105 0.00015 82 7D+2 -0.00412 -0.00010 0.00039 0.00021 0.00041 83 7D-2 -0.00826 -0.00458 0.00028 0.00027 0.00021 84 8D 0 0.00009 0.00021 0.00005 -0.00020 -0.00015 85 8D+1 0.00053 -0.00028 0.00012 0.00062 0.00041 86 8D-1 -0.00015 0.00008 -0.00003 0.00044 0.00011 87 8D+2 -0.00197 -0.00038 0.00012 0.00011 0.00019 88 8D-2 -0.00237 -0.00153 0.00015 0.00017 0.00015 89 5 Ag 1S -0.00094 0.00000 0.00010 0.00000 0.00012 90 2S -0.03281 0.00000 0.00356 0.00000 0.00058 91 3S 0.00351 -0.00001 0.00198 0.00001 0.00165 92 4PX -0.00156 0.00000 -0.00009 0.00000 -0.00005 93 4PY 0.00000 -0.00039 0.00000 -0.00011 0.00000 94 4PZ 0.00000 0.00018 0.00000 -0.00002 0.00000 95 5PX -0.00267 0.00000 -0.00016 0.00000 -0.00034 96 5PY 0.00000 0.00050 0.00000 0.00004 0.00000 97 5PZ 0.00000 -0.00024 0.00000 0.00021 0.00000 98 6PX 0.00277 0.00000 -0.00028 0.00000 0.00064 99 6PY 0.00000 0.00239 0.00001 0.00126 0.00003 100 6PZ 0.00000 0.00121 0.00000 -0.00027 -0.00001 101 7D 0 0.00021 0.00000 -0.00065 0.00000 -0.00004 102 7D+1 0.00000 -0.00014 0.00000 0.00042 0.00000 103 7D-1 -0.00067 0.00000 0.00033 0.00000 0.00010 104 7D+2 -0.00410 0.00000 0.00186 0.00000 -0.00005 105 7D-2 0.00000 0.00161 0.00000 0.00013 0.00000 106 8D 0 0.00150 0.00000 -0.00032 0.00000 -0.00012 107 8D+1 0.00000 -0.00014 0.00000 0.00004 0.00000 108 8D-1 0.00008 0.00000 0.00011 0.00000 0.00008 109 8D+2 -0.00168 0.00000 0.00068 0.00000 -0.00001 110 8D-2 0.00000 -0.00007 0.00000 0.00005 0.00000 111 6 Ag 1S -0.00077 0.00061 -0.00031 -0.00012 0.00005 112 2S -0.00419 0.00736 0.00198 -0.00038 -0.00012 113 3S 0.00817 -0.00321 0.00264 -0.00436 0.00162 114 4PX 0.00535 0.00087 -0.00004 0.00017 -0.00014 115 4PY 0.00215 0.00169 -0.00030 -0.00004 -0.00005 116 4PZ 0.00032 0.00016 0.00003 -0.00005 0.00000 117 5PX -0.00949 -0.00322 0.00088 0.00026 -0.00043 118 5PY -0.00060 -0.00345 0.00007 -0.00060 0.00031 119 5PZ -0.00073 0.00015 0.00006 -0.00042 0.00019 120 6PX -0.01159 -0.00133 0.00040 0.00107 -0.00111 121 6PY -0.00980 -0.00196 0.00107 -0.00035 -0.00066 122 6PZ -0.00065 -0.00087 0.00005 -0.00041 0.00060 123 7D 0 0.00149 -0.00171 -0.00009 0.00032 -0.00027 124 7D+1 -0.00195 0.00022 -0.00031 0.00139 -0.00089 125 7D-1 -0.00045 -0.00065 -0.00003 -0.00105 0.00015 126 7D+2 -0.00413 0.00010 0.00039 -0.00021 0.00040 127 7D-2 0.00825 -0.00458 -0.00028 0.00027 -0.00021 128 8D 0 0.00010 -0.00021 0.00005 0.00020 -0.00015 129 8D+1 -0.00052 -0.00028 -0.00012 0.00062 -0.00041 130 8D-1 -0.00015 -0.00008 -0.00003 -0.00044 0.00011 131 8D+2 -0.00197 0.00038 0.00012 -0.00011 0.00019 132 8D-2 0.00237 -0.00153 -0.00015 0.00017 -0.00015 133 7 Ag 1S -0.00090 0.00202 -0.00082 -0.00011 0.00027 134 2S -0.01265 -0.00089 -0.00489 0.00027 0.00074 135 3S -0.04179 -0.02863 -0.01222 -0.00230 0.00028 136 4PX -0.01543 -0.00448 -0.00069 0.00006 0.00030 137 4PY 0.00240 0.01660 0.00151 0.00027 -0.00030 138 4PZ 0.00063 0.00146 0.00032 -0.00104 0.00179 139 5PX 0.02762 0.00484 0.00446 -0.00009 -0.00144 140 5PY -0.01626 -0.03962 -0.00541 -0.00149 0.00119 141 5PZ -0.00244 -0.00374 -0.00105 0.00271 -0.00588 142 6PX -0.02156 -0.00279 0.00056 -0.00079 -0.00098 143 6PY -0.00078 -0.00044 -0.00277 -0.00037 0.00102 144 6PZ -0.00246 -0.00013 -0.00033 0.00043 -0.00081 145 7D 0 -0.00407 -0.00920 -0.00050 -0.00038 0.00014 146 7D+1 -0.00369 -0.00128 0.00024 0.00022 -0.00049 147 7D-1 0.00063 0.00414 0.00025 -0.00174 0.00087 148 7D+2 0.02052 -0.02598 -0.00110 -0.00011 -0.00026 149 7D-2 -0.03198 -0.01221 0.00156 -0.00009 0.00032 150 8D 0 0.00084 -0.00103 0.00066 0.00001 -0.00019 151 8D+1 -0.00068 -0.00030 0.00025 -0.00010 0.00097 152 8D-1 -0.00035 0.00046 -0.00019 0.00025 -0.00099 153 8D+2 0.00513 -0.00260 -0.00034 0.00022 -0.00019 154 8D-2 -0.00758 -0.00254 0.00097 -0.00004 -0.00011 155 8 N 1S 0.00525 0.00000 -0.00040 0.00000 -0.00014 156 2S -0.01634 0.00000 0.00120 0.00000 0.00038 157 3S -0.01879 0.00000 0.00410 -0.00001 -0.00006 158 4PX -0.01238 0.00000 0.00363 -0.00001 0.00018 159 4PY 0.00000 0.00869 0.00000 -0.00095 0.00000 160 4PZ -0.00001 0.00066 0.00000 0.00211 0.00000 161 5PX -0.03786 0.00000 0.00507 -0.00001 0.00053 162 5PY 0.00000 -0.01050 0.00000 0.00013 0.00000 163 5PZ -0.00002 -0.00085 0.00000 -0.00120 0.00000 164 9 C 1S -0.00133 0.00514 0.00025 0.00015 0.00008 165 2S 0.00347 -0.01318 -0.00076 -0.00039 -0.00013 166 3S 0.00526 -0.04260 0.00082 -0.00151 -0.00038 167 4PX -0.00113 -0.01630 -0.00109 0.00025 0.00007 168 4PY -0.00014 -0.00508 -0.00150 -0.00091 0.00033 169 4PZ 0.00014 -0.00430 -0.00024 0.00834 -0.00019 170 5PX -0.00300 0.01422 -0.00248 0.00122 0.00054 171 5PY -0.00790 0.01171 0.00079 0.00011 0.00051 172 5PZ -0.00179 0.00018 -0.00038 0.00318 -0.00234 173 10 C 1S 0.00126 -0.00219 -0.00052 0.00005 0.00002 174 2S -0.00327 0.00415 0.00122 -0.00009 -0.00007 175 3S -0.01339 0.02434 -0.00076 0.00081 0.00077 176 4PX -0.00485 0.00968 0.00133 -0.00025 -0.00002 177 4PY 0.00183 0.00059 -0.00073 0.00005 -0.00014 178 4PZ 0.00084 0.00007 0.00008 0.00029 0.00069 179 5PX -0.00789 0.01439 -0.00018 0.00097 0.00028 180 5PY 0.00487 -0.00709 -0.00216 -0.00061 0.00004 181 5PZ 0.00137 -0.00139 0.00008 0.00090 0.00168 182 11 C 1S 0.00016 0.00000 -0.00002 0.00000 0.00002 183 2S -0.00034 0.00000 0.00000 0.00000 -0.00003 184 3S -0.00690 0.00000 0.00304 0.00000 -0.00047 185 4PX -0.00067 0.00000 -0.00026 0.00000 -0.00009 186 4PY 0.00000 0.00243 0.00000 0.00051 0.00000 187 4PZ 0.00001 0.00294 0.00000 -0.00530 0.00000 188 5PX 0.00499 0.00000 -0.00028 0.00000 -0.00006 189 5PY 0.00000 -0.00448 0.00000 -0.00029 0.00000 190 5PZ 0.00001 0.00132 0.00000 -0.00394 0.00000 191 12 C 1S 0.00126 0.00219 -0.00052 -0.00005 0.00002 192 2S -0.00327 -0.00415 0.00122 0.00008 -0.00007 193 3S -0.01339 -0.02434 -0.00076 -0.00082 0.00076 194 4PX -0.00485 -0.00968 0.00133 0.00025 -0.00001 195 4PY -0.00183 0.00059 0.00073 0.00005 0.00015 196 4PZ -0.00085 0.00006 -0.00008 0.00029 -0.00069 197 5PX -0.00789 -0.01440 -0.00018 -0.00097 0.00027 198 5PY -0.00487 -0.00709 0.00216 -0.00061 -0.00004 199 5PZ -0.00138 -0.00140 -0.00008 0.00090 -0.00168 200 13 C 1S -0.00133 -0.00514 0.00025 -0.00015 0.00008 201 2S 0.00347 0.01318 -0.00076 0.00040 -0.00013 202 3S 0.00525 0.04260 0.00083 0.00151 -0.00037 203 4PX -0.00113 0.01630 -0.00109 -0.00025 0.00007 204 4PY 0.00014 -0.00508 0.00150 -0.00091 -0.00033 205 4PZ -0.00016 -0.00428 0.00025 0.00834 0.00019 206 5PX -0.00300 -0.01422 -0.00248 -0.00122 0.00054 207 5PY 0.00790 0.01172 -0.00079 0.00011 -0.00051 208 5PZ 0.00178 0.00016 0.00039 0.00318 0.00234 209 14 H 1S -0.00044 0.00000 0.00032 0.00000 0.00002 210 2S 0.00189 0.00000 -0.00038 0.00000 0.00017 211 15 H 1S 0.00469 -0.00441 -0.00085 -0.00009 -0.00012 212 2S 0.00426 0.00778 -0.00211 0.00024 0.00029 213 16 H 1S 0.00076 -0.00119 0.00006 0.00000 0.00001 214 2S 0.00550 -0.00438 -0.00183 -0.00006 0.00022 215 17 H 1S 0.00076 0.00119 0.00006 0.00000 0.00002 216 2S 0.00550 0.00438 -0.00183 0.00006 0.00022 217 18 H 1S 0.00469 0.00441 -0.00085 0.00010 -0.00012 218 2S 0.00426 -0.00778 -0.00211 -0.00023 0.00029 21 22 23 24 25 21 8D+2 0.05838 22 8D-2 0.00000 0.05759 23 2 Ag 1S 0.00253 0.00000 0.98540 24 2S 0.01589 0.00000 -0.01708 0.14825 25 3S 0.01566 0.00001 -0.00076 -0.00500 0.08837 26 4PX 0.00461 0.00000 0.00044 0.00485 0.00143 27 4PY 0.00000 -0.00092 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 29 5PX -0.01820 0.00000 0.00075 -0.00788 -0.00145 30 5PY 0.00000 -0.00208 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00055 0.00000 0.00000 0.00000 32 6PX 0.00342 0.00001 -0.00263 0.00022 -0.00159 33 6PY 0.00000 -0.00743 0.00000 -0.00002 0.00000 34 6PZ 0.00000 -0.00038 0.00000 0.00001 -0.00001 35 7D 0 0.00057 0.00000 -0.00147 0.03736 0.16327 36 7D+1 0.00000 0.00029 0.00000 0.00002 0.00009 37 7D-1 0.00000 0.00000 -0.00005 -0.00016 -0.00001 38 7D+2 -0.00155 0.00000 -0.00028 -0.00102 -0.00226 39 7D-2 0.00000 0.00735 0.00000 -0.00001 -0.00001 40 8D 0 -0.00095 0.00000 0.00424 0.00615 0.04164 41 8D+1 0.00000 0.00018 0.00000 0.00000 0.00002 42 8D-1 0.00009 0.00000 -0.00002 -0.00001 -0.00005 43 8D+2 0.00081 0.00000 -0.00046 -0.00012 -0.00064 44 8D-2 0.00000 0.00186 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00173 0.00167 0.00081 0.00048 -0.00129 46 2S -0.00185 -0.00091 -0.00007 0.08006 -0.02661 47 3S -0.01092 0.00760 0.00175 0.01662 -0.01738 48 4PX -0.00304 0.00046 -0.00013 -0.00501 0.00223 49 4PY 0.00021 0.00273 0.00014 0.01010 -0.00330 50 4PZ -0.00011 0.00026 0.00003 0.00105 -0.00100 51 5PX 0.00740 -0.00139 0.00143 0.00272 -0.00441 52 5PY 0.00430 -0.01080 -0.00291 -0.01033 0.00771 53 5PZ 0.00069 -0.00101 -0.00015 -0.00046 0.00087 54 6PX -0.00652 0.00195 0.00047 -0.00526 -0.00339 55 6PY 0.00000 0.00029 0.00046 -0.00090 0.00446 56 6PZ 0.00072 -0.00011 -0.00011 0.00129 -0.00049 57 7D 0 0.00055 0.00124 -0.00008 -0.00932 -0.03480 58 7D+1 0.00105 -0.00017 -0.00019 -0.00028 0.00283 59 7D-1 -0.00033 -0.00041 0.00003 0.00228 0.00283 60 7D+2 0.00464 0.00259 0.00047 -0.01555 -0.03025 61 7D-2 0.00722 -0.00062 0.00003 -0.03019 -0.06425 62 8D 0 0.00068 -0.00004 -0.00133 -0.00244 -0.00912 63 8D+1 0.00020 -0.00003 -0.00018 0.00008 0.00088 64 8D-1 -0.00024 0.00007 0.00024 0.00044 0.00072 65 8D+2 0.00113 -0.00050 -0.00085 -0.00400 -0.00852 66 8D-2 0.00164 0.00007 -0.00162 -0.00769 -0.01832 67 4 Ag 1S -0.00007 0.00023 0.00047 -0.00002 -0.00162 68 2S -0.00207 -0.00359 -0.00041 0.06561 -0.03016 69 3S 0.00201 0.00024 0.00050 0.01514 -0.01729 70 4PX 0.00144 -0.00075 0.00016 0.00654 -0.00094 71 4PY -0.00071 0.00032 0.00015 0.00832 -0.00342 72 4PZ -0.00007 0.00010 -0.00002 -0.00112 0.00102 73 5PX -0.00294 0.00117 -0.00145 -0.00899 0.00366 74 5PY 0.00027 -0.00093 -0.00214 -0.00867 0.00746 75 5PZ 0.00019 0.00000 0.00012 0.00088 -0.00097 76 6PX -0.00355 0.00083 0.00073 -0.00052 0.00255 77 6PY 0.00294 -0.00100 -0.00011 0.00111 0.00451 78 6PZ 0.00020 -0.00029 0.00001 -0.00078 0.00053 79 7D 0 0.00104 0.00090 -0.00009 -0.00806 -0.02839 80 7D+1 0.00039 -0.00032 -0.00010 -0.00041 0.00188 81 7D-1 0.00002 -0.00001 -0.00005 -0.00274 -0.00109 82 7D+2 -0.00116 -0.00007 0.00013 -0.01743 -0.02791 83 7D-2 -0.00236 -0.00202 -0.00005 0.03030 0.05632 84 8D 0 0.00022 0.00021 -0.00124 -0.00194 -0.00735 85 8D+1 0.00011 -0.00018 -0.00018 0.00005 0.00061 86 8D-1 0.00000 -0.00002 -0.00025 -0.00054 -0.00019 87 8D+2 -0.00057 -0.00013 -0.00070 -0.00482 -0.00785 88 8D-2 -0.00069 -0.00065 0.00159 0.00783 0.01587 89 5 Ag 1S -0.00109 0.00000 0.00055 -0.00047 -0.00192 90 2S -0.01091 0.00000 -0.00047 0.05804 -0.03370 91 3S 0.00078 0.00000 0.00214 0.00528 -0.01544 92 4PX 0.00055 0.00000 0.00012 0.01038 -0.00368 93 4PY 0.00000 0.00018 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 95 5PX -0.00107 0.00000 -0.00294 -0.01203 0.00865 96 5PY 0.00000 -0.00021 0.00000 0.00000 0.00000 97 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 98 6PX 0.00070 0.00000 -0.00027 0.00153 0.00401 99 6PY 0.00000 0.00012 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00043 0.00000 0.00000 0.00000 101 7D 0 0.00144 0.00000 0.00002 -0.00831 -0.03162 102 7D+1 0.00000 -0.00004 0.00000 -0.00003 -0.00004 103 7D-1 -0.00023 0.00000 -0.00010 0.00148 0.00307 104 7D+2 -0.00301 0.00000 -0.00009 0.03590 0.05333 105 7D-2 0.00000 -0.00023 0.00000 0.00001 0.00002 106 8D 0 0.00083 0.00000 -0.00133 -0.00195 -0.00797 107 8D+1 0.00000 -0.00004 0.00000 -0.00001 -0.00001 108 8D-1 0.00001 0.00000 -0.00005 0.00045 0.00095 109 8D+2 -0.00099 0.00000 0.00181 0.00939 0.01488 110 8D-2 0.00000 -0.00024 0.00000 0.00000 0.00001 111 6 Ag 1S -0.00007 -0.00023 0.00047 -0.00002 -0.00162 112 2S -0.00207 0.00359 -0.00041 0.06560 -0.03017 113 3S 0.00201 -0.00024 0.00050 0.01512 -0.01729 114 4PX 0.00144 0.00075 0.00016 0.00655 -0.00094 115 4PY 0.00071 0.00032 -0.00015 -0.00832 0.00342 116 4PZ 0.00007 0.00010 0.00002 0.00111 -0.00102 117 5PX -0.00294 -0.00117 -0.00145 -0.00900 0.00366 118 5PY -0.00027 -0.00093 0.00214 0.00866 -0.00746 119 5PZ -0.00019 0.00000 -0.00012 -0.00088 0.00096 120 6PX -0.00355 -0.00083 0.00073 -0.00052 0.00254 121 6PY -0.00294 -0.00101 0.00011 -0.00112 -0.00451 122 6PZ -0.00020 -0.00029 -0.00001 0.00076 -0.00053 123 7D 0 0.00105 -0.00090 -0.00009 -0.00806 -0.02838 124 7D+1 -0.00039 -0.00032 0.00010 0.00041 -0.00189 125 7D-1 0.00002 0.00001 -0.00005 -0.00270 -0.00104 126 7D+2 -0.00117 0.00007 0.00013 -0.01741 -0.02787 127 7D-2 0.00236 -0.00202 0.00005 -0.03031 -0.05633 128 8D 0 0.00022 -0.00021 -0.00124 -0.00194 -0.00735 129 8D+1 -0.00011 -0.00018 0.00018 -0.00005 -0.00061 130 8D-1 0.00000 0.00002 -0.00025 -0.00053 -0.00017 131 8D+2 -0.00057 0.00013 -0.00070 -0.00482 -0.00784 132 8D-2 0.00069 -0.00065 -0.00159 -0.00783 -0.01588 133 7 Ag 1S -0.00173 -0.00167 0.00081 0.00048 -0.00129 134 2S -0.00185 0.00090 -0.00007 0.08008 -0.02661 135 3S -0.01092 -0.00760 0.00176 0.01662 -0.01737 136 4PX -0.00304 -0.00047 -0.00013 -0.00500 0.00223 137 4PY -0.00021 0.00273 -0.00014 -0.01010 0.00330 138 4PZ 0.00011 0.00025 -0.00003 -0.00104 0.00100 139 5PX 0.00740 0.00140 0.00143 0.00271 -0.00442 140 5PY -0.00429 -0.01080 0.00291 0.01034 -0.00771 141 5PZ -0.00068 -0.00100 0.00014 0.00046 -0.00087 142 6PX -0.00652 -0.00195 0.00047 -0.00527 -0.00339 143 6PY 0.00000 0.00029 -0.00046 0.00090 -0.00446 144 6PZ -0.00071 -0.00010 0.00010 -0.00128 0.00049 145 7D 0 0.00055 -0.00124 -0.00008 -0.00932 -0.03480 146 7D+1 -0.00105 -0.00017 0.00019 0.00028 -0.00283 147 7D-1 -0.00033 0.00041 0.00003 0.00227 0.00282 148 7D+2 0.00464 -0.00258 0.00047 -0.01557 -0.03029 149 7D-2 -0.00722 -0.00062 -0.00003 0.03019 0.06424 150 8D 0 0.00068 0.00004 -0.00133 -0.00244 -0.00912 151 8D+1 -0.00020 -0.00003 0.00018 -0.00008 -0.00088 152 8D-1 -0.00024 -0.00007 0.00024 0.00043 0.00071 153 8D+2 0.00113 0.00050 -0.00085 -0.00401 -0.00854 154 8D-2 -0.00164 0.00007 0.00162 0.00769 0.01832 155 8 N 1S 0.00222 0.00000 -0.00029 0.00476 -0.00009 156 2S -0.00590 0.00000 0.00073 -0.01159 -0.00100 157 3S -0.00788 0.00000 -0.00113 -0.01874 0.00271 158 4PX -0.00919 0.00000 -0.00080 -0.02734 0.01633 159 4PY 0.00000 -0.00571 0.00000 0.00000 0.00000 160 4PZ -0.00001 -0.00096 0.00000 -0.00001 0.00002 161 5PX -0.01372 0.00000 -0.00237 -0.02334 0.00477 162 5PY 0.00000 -0.00061 0.00000 0.00000 0.00000 163 5PZ -0.00001 0.00002 0.00000 -0.00001 0.00001 164 9 C 1S -0.00106 0.00110 -0.00026 -0.00083 0.00263 165 2S 0.00218 -0.00314 0.00026 0.00124 -0.00195 166 3S 0.00237 -0.00915 -0.00097 -0.00197 0.00097 167 4PX 0.00183 0.00182 0.00053 0.00188 0.00882 168 4PY 0.00050 0.00193 0.00017 0.00708 -0.01213 169 4PZ 0.00008 -0.00083 -0.00001 0.00087 -0.00094 170 5PX -0.00078 0.00610 0.00212 0.00163 0.00126 171 5PY -0.00259 0.00542 -0.00009 -0.00068 -0.00164 172 5PZ -0.00056 0.00031 -0.00003 -0.00003 0.00003 173 10 C 1S 0.00093 0.00038 0.00018 0.00114 0.00257 174 2S -0.00200 -0.00061 -0.00041 -0.00265 -0.00327 175 3S -0.00520 0.00560 0.00179 -0.00299 -0.00059 176 4PX -0.00273 -0.00167 -0.00020 -0.00504 -0.00581 177 4PY 0.00159 0.00080 0.00019 -0.00028 -0.00884 178 4PZ 0.00034 0.00007 0.00000 -0.00010 -0.00058 179 5PX -0.00270 0.00428 0.00060 -0.00350 -0.00021 180 5PY 0.00182 -0.00366 -0.00036 0.00175 -0.00042 181 5PZ 0.00043 -0.00061 -0.00006 0.00016 0.00014 182 11 C 1S -0.00007 0.00000 -0.00011 0.00043 0.00468 183 2S 0.00007 0.00000 0.00001 -0.00109 -0.00513 184 3S -0.00214 0.00000 0.00080 -0.00541 -0.00208 185 4PX 0.00100 0.00000 0.00010 -0.00147 -0.00605 186 4PY 0.00000 -0.00136 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00054 0.00000 0.00000 -0.00001 188 5PX 0.00169 0.00000 -0.00015 0.00224 -0.00080 189 5PY 0.00000 -0.00271 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00018 0.00000 0.00000 0.00000 191 12 C 1S 0.00093 -0.00038 0.00018 0.00114 0.00257 192 2S -0.00200 0.00061 -0.00041 -0.00265 -0.00327 193 3S -0.00519 -0.00560 0.00179 -0.00300 -0.00059 194 4PX -0.00273 0.00167 -0.00020 -0.00504 -0.00581 195 4PY -0.00159 0.00080 -0.00019 0.00028 0.00884 196 4PZ -0.00034 0.00007 0.00000 0.00010 0.00057 197 5PX -0.00269 -0.00428 0.00060 -0.00350 -0.00021 198 5PY -0.00182 -0.00366 0.00036 -0.00175 0.00042 199 5PZ -0.00043 -0.00062 0.00006 -0.00017 -0.00014 200 13 C 1S -0.00106 -0.00110 -0.00026 -0.00083 0.00263 201 2S 0.00218 0.00314 0.00026 0.00124 -0.00195 202 3S 0.00237 0.00915 -0.00097 -0.00197 0.00098 203 4PX 0.00183 -0.00182 0.00053 0.00188 0.00883 204 4PY -0.00050 0.00193 -0.00017 -0.00708 0.01213 205 4PZ -0.00008 -0.00083 0.00001 -0.00087 0.00095 206 5PX -0.00078 -0.00610 0.00212 0.00163 0.00126 207 5PY 0.00259 0.00543 0.00009 0.00068 0.00164 208 5PZ 0.00056 0.00030 0.00003 0.00004 -0.00003 209 14 H 1S -0.00080 0.00000 -0.00002 -0.00010 -0.00004 210 2S -0.00007 0.00000 -0.00013 0.00160 -0.00050 211 15 H 1S 0.00263 -0.00101 0.00013 0.00189 0.00485 212 2S 0.00235 0.00223 -0.00044 0.00550 0.00156 213 16 H 1S -0.00014 -0.00009 -0.00011 0.00161 0.00310 214 2S 0.00182 -0.00135 -0.00020 0.00358 0.00216 215 17 H 1S -0.00014 0.00009 -0.00011 0.00161 0.00310 216 2S 0.00182 0.00134 -0.00020 0.00359 0.00216 217 18 H 1S 0.00263 0.00101 0.00013 0.00189 0.00485 218 2S 0.00235 -0.00223 -0.00044 0.00550 0.00156 26 27 28 29 30 26 4PX 1.00916 27 4PY 0.00000 1.00794 28 4PZ 0.00000 -0.00004 0.99882 29 5PX -0.02922 0.00000 0.00001 0.03740 30 5PY 0.00000 -0.02744 0.00003 0.00000 0.03576 31 5PZ 0.00001 0.00008 0.00334 -0.00001 0.00008 32 6PX -0.01084 0.00000 0.00000 -0.00351 0.00000 33 6PY 0.00000 -0.00993 -0.00016 0.00000 -0.00553 34 6PZ 0.00000 0.00006 -0.00249 0.00000 0.00011 35 7D 0 -0.00005 0.00000 0.00000 -0.00167 -0.00001 36 7D+1 0.00000 -0.00048 -0.00001 0.00003 0.00738 37 7D-1 -0.00056 0.00000 0.00000 0.00704 0.00001 38 7D+2 0.00152 0.00000 0.00000 -0.00169 0.00000 39 7D-2 0.00000 0.00028 -0.00111 0.00001 0.00408 40 8D 0 -0.00018 0.00000 0.00000 -0.00026 0.00000 41 8D+1 0.00000 0.00030 -0.00020 0.00001 0.00197 42 8D-1 0.00028 0.00000 0.00000 0.00185 0.00000 43 8D+2 0.00041 0.00000 0.00000 -0.00061 0.00000 44 8D-2 0.00000 -0.00008 -0.00010 0.00000 0.00116 45 3 Ag 1S 0.00030 -0.00041 -0.00014 -0.00370 0.00774 46 2S 0.01861 -0.02534 -0.00291 -0.03057 0.04399 47 3S 0.00097 0.00527 -0.00206 -0.00882 0.00768 48 4PX 0.00161 0.00099 -0.00049 -0.00379 -0.00205 49 4PY 0.00154 0.00025 0.00012 -0.00291 -0.00170 50 4PZ 0.00006 -0.00023 -0.00017 -0.00029 0.00056 51 5PX -0.00611 0.00129 0.00126 0.00703 0.00052 52 5PY 0.00041 -0.00642 -0.00053 0.00254 0.00398 53 5PZ 0.00037 -0.00002 -0.00023 -0.00005 -0.00037 54 6PX -0.00358 0.00012 0.00088 0.00650 -0.00169 55 6PY -0.00060 -0.00263 -0.00003 0.00141 0.00367 56 6PZ 0.00039 -0.00053 0.00039 -0.00048 0.00107 57 7D 0 -0.00484 0.00800 0.00165 0.01211 -0.02407 58 7D+1 -0.00031 0.00098 -0.00425 0.00674 -0.00188 59 7D-1 0.00123 -0.00189 0.00747 -0.00322 0.00541 60 7D+2 -0.00887 0.00679 0.00083 0.00697 -0.02481 61 7D-2 -0.00503 0.01740 0.00166 0.02376 -0.04284 62 8D 0 -0.00083 0.00135 0.00039 0.00368 -0.00725 63 8D+1 -0.00003 0.00016 -0.00099 0.00207 -0.00057 64 8D-1 0.00019 -0.00039 0.00176 -0.00094 0.00167 65 8D+2 -0.00142 0.00119 0.00016 0.00162 -0.00726 66 8D-2 -0.00070 0.00284 0.00034 0.00678 -0.01190 67 4 Ag 1S -0.00043 -0.00054 0.00016 0.00460 0.00678 68 2S -0.01656 -0.02537 0.00328 0.02474 0.04051 69 3S 0.00114 0.00266 0.00210 0.00397 0.00815 70 4PX 0.00254 -0.00109 -0.00042 -0.00522 0.00273 71 4PY -0.00174 0.00009 -0.00009 0.00308 -0.00095 72 4PZ 0.00006 0.00023 -0.00013 -0.00023 -0.00069 73 5PX -0.00742 -0.00069 0.00108 0.00935 -0.00278 74 5PY 0.00037 -0.00551 0.00045 -0.00326 0.00283 75 5PZ 0.00035 0.00000 -0.00030 -0.00007 0.00065 76 6PX -0.00245 -0.00087 0.00064 0.00415 0.00089 77 6PY 0.00047 -0.00175 0.00001 -0.00096 0.00287 78 6PZ 0.00033 0.00058 0.00031 -0.00041 -0.00098 79 7D 0 0.00476 0.00731 -0.00176 -0.01361 -0.02130 80 7D+1 0.00082 0.00125 0.00415 -0.00837 -0.00266 81 7D-1 0.00130 0.00196 0.00667 -0.00398 -0.00542 82 7D+2 0.00785 0.00485 -0.00080 -0.00714 -0.02135 83 7D-2 -0.00800 -0.01662 0.00187 0.03055 0.04155 84 8D 0 0.00073 0.00118 -0.00041 -0.00396 -0.00643 85 8D+1 0.00017 0.00020 0.00099 -0.00253 -0.00078 86 8D-1 0.00020 0.00040 0.00159 -0.00116 -0.00170 87 8D+2 0.00133 0.00085 -0.00018 -0.00180 -0.00638 88 8D-2 -0.00150 -0.00251 0.00036 0.00888 0.01138 89 5 Ag 1S -0.00062 0.00000 0.00000 0.00900 0.00000 90 2S -0.03319 -0.00001 0.00001 0.05151 0.00001 91 3S 0.00689 0.00000 0.00000 0.00310 0.00000 92 4PX -0.00063 0.00000 0.00000 0.00021 0.00000 93 4PY 0.00000 0.00312 -0.00072 0.00000 -0.00616 94 4PZ 0.00000 -0.00020 -0.00010 0.00000 0.00018 95 5PX -0.00591 0.00000 0.00000 0.00201 0.00000 96 5PY 0.00000 -0.00616 0.00159 0.00000 0.00833 97 5PZ 0.00000 0.00065 -0.00031 0.00000 -0.00045 98 6PX -0.00314 0.00000 0.00000 0.00444 0.00000 99 6PY 0.00000 -0.00123 -0.00055 0.00000 0.00214 100 6PZ 0.00000 -0.00011 0.00047 0.00000 0.00057 101 7D 0 0.00883 0.00000 -0.00001 -0.02485 0.00000 102 7D+1 0.00002 0.00011 0.00825 -0.00007 -0.00682 103 7D-1 -0.00063 0.00000 0.00000 -0.00173 -0.00001 104 7D+2 -0.02194 0.00000 0.00001 0.06003 0.00000 105 7D-2 -0.00001 0.00532 0.00022 0.00001 0.00782 106 8D 0 0.00161 0.00000 0.00000 -0.00768 0.00000 107 8D+1 0.00000 -0.00006 0.00192 -0.00002 -0.00199 108 8D-1 -0.00014 0.00000 0.00000 -0.00064 0.00000 109 8D+2 -0.00392 0.00000 0.00000 0.01698 0.00000 110 8D-2 0.00000 0.00075 0.00004 0.00000 0.00295 111 6 Ag 1S -0.00043 0.00054 -0.00016 0.00461 -0.00678 112 2S -0.01657 0.02536 -0.00327 0.02476 -0.04050 113 3S 0.00114 -0.00266 -0.00210 0.00398 -0.00815 114 4PX 0.00254 0.00109 0.00042 -0.00522 -0.00273 115 4PY 0.00174 0.00009 -0.00009 -0.00308 -0.00095 116 4PZ -0.00006 0.00023 -0.00013 0.00023 -0.00069 117 5PX -0.00742 0.00069 -0.00108 0.00935 0.00279 118 5PY -0.00037 -0.00551 0.00045 0.00326 0.00283 119 5PZ -0.00035 0.00000 -0.00030 0.00007 0.00065 120 6PX -0.00246 0.00087 -0.00064 0.00414 -0.00089 121 6PY -0.00047 -0.00175 0.00001 0.00096 0.00287 122 6PZ -0.00033 0.00058 0.00031 0.00041 -0.00098 123 7D 0 0.00476 -0.00731 0.00174 -0.01364 0.02131 124 7D+1 -0.00082 0.00124 0.00415 0.00833 -0.00263 125 7D-1 0.00129 -0.00194 -0.00667 -0.00392 0.00536 126 7D+2 0.00785 -0.00483 0.00079 -0.00712 0.02131 127 7D-2 0.00802 -0.01662 0.00185 -0.03058 0.04156 128 8D 0 0.00073 -0.00118 0.00040 -0.00397 0.00644 129 8D+1 -0.00017 0.00019 0.00099 0.00252 -0.00077 130 8D-1 0.00020 -0.00040 -0.00159 -0.00115 0.00168 131 8D+2 0.00133 -0.00085 0.00018 -0.00179 0.00637 132 8D-2 0.00150 -0.00251 0.00036 -0.00889 0.01138 133 7 Ag 1S 0.00030 0.00041 0.00014 -0.00369 -0.00775 134 2S 0.01860 0.02534 0.00290 -0.03057 -0.04399 135 3S 0.00098 -0.00528 0.00206 -0.00882 -0.00767 136 4PX 0.00161 -0.00099 0.00049 -0.00380 0.00205 137 4PY -0.00154 0.00025 0.00012 0.00291 -0.00170 138 4PZ -0.00006 -0.00023 -0.00017 0.00029 0.00056 139 5PX -0.00611 -0.00129 -0.00126 0.00704 -0.00051 140 5PY -0.00041 -0.00642 -0.00053 -0.00253 0.00398 141 5PZ -0.00037 -0.00002 -0.00023 0.00005 -0.00036 142 6PX -0.00358 -0.00012 -0.00088 0.00650 0.00169 143 6PY 0.00060 -0.00263 -0.00003 -0.00140 0.00367 144 6PZ -0.00039 -0.00053 0.00039 0.00047 0.00107 145 7D 0 -0.00484 -0.00800 -0.00164 0.01211 0.02407 146 7D+1 0.00031 0.00097 -0.00425 -0.00673 -0.00189 147 7D-1 0.00122 0.00188 -0.00747 -0.00322 -0.00537 148 7D+2 -0.00888 -0.00680 -0.00083 0.00697 0.02484 149 7D-2 0.00502 0.01740 0.00165 -0.02375 -0.04283 150 8D 0 -0.00083 -0.00135 -0.00038 0.00368 0.00725 151 8D+1 0.00003 0.00016 -0.00099 -0.00207 -0.00057 152 8D-1 0.00019 0.00039 -0.00176 -0.00094 -0.00166 153 8D+2 -0.00142 -0.00119 -0.00016 0.00162 0.00727 154 8D-2 0.00069 0.00284 0.00034 -0.00678 -0.01189 155 8 N 1S 0.00179 0.00000 0.00000 -0.00389 0.00000 156 2S -0.00458 0.00000 0.00000 0.01048 0.00000 157 3S -0.00613 0.00000 0.00000 0.01623 0.00000 158 4PX -0.00769 0.00000 0.00000 0.01876 0.00000 159 4PY 0.00000 -0.00018 0.00005 0.00000 -0.00177 160 4PZ 0.00000 -0.00001 -0.00045 0.00001 0.00037 161 5PX -0.00590 0.00000 0.00000 0.01813 0.00000 162 5PY 0.00000 -0.00065 -0.00029 0.00000 0.00200 163 5PZ 0.00000 -0.00009 0.00013 0.00001 0.00052 164 9 C 1S -0.00002 0.00019 0.00007 0.00089 -0.00054 165 2S 0.00004 -0.00049 -0.00018 -0.00153 0.00135 166 3S -0.00091 -0.00162 -0.00066 0.00064 0.00528 167 4PX -0.00050 -0.00051 -0.00018 -0.00490 0.00178 168 4PY 0.00258 0.00082 0.00031 -0.00177 0.00012 169 4PZ 0.00032 0.00005 -0.00044 0.00008 0.00027 170 5PX -0.00154 -0.00111 -0.00032 -0.00084 0.00139 171 5PY -0.00003 0.00093 0.00020 0.00137 -0.00184 172 5PZ 0.00002 0.00013 -0.00024 0.00035 -0.00007 173 10 C 1S 0.00024 -0.00007 -0.00002 -0.00215 0.00021 174 2S -0.00054 0.00018 0.00007 0.00365 -0.00045 175 3S -0.00249 0.00037 0.00004 0.00429 -0.00110 176 4PX -0.00110 0.00032 0.00011 0.00563 -0.00104 177 4PY 0.00003 -0.00004 0.00000 0.00135 0.00129 178 4PZ -0.00003 -0.00002 0.00008 0.00050 0.00006 179 5PX -0.00154 -0.00030 0.00005 0.00332 -0.00076 180 5PY 0.00169 0.00038 0.00012 -0.00206 -0.00002 181 5PZ 0.00019 0.00000 0.00004 -0.00016 -0.00007 182 11 C 1S 0.00025 0.00000 0.00000 -0.00144 0.00000 183 2S -0.00033 0.00000 0.00000 0.00158 0.00000 184 3S -0.00395 0.00000 0.00000 0.00549 0.00000 185 4PX -0.00065 0.00000 0.00000 0.00248 0.00000 186 4PY 0.00000 0.00032 0.00005 0.00000 -0.00171 187 4PZ 0.00000 0.00009 0.00039 0.00000 -0.00054 188 5PX 0.00032 0.00000 0.00000 -0.00153 0.00000 189 5PY 0.00000 0.00087 0.00007 0.00000 -0.00042 190 5PZ 0.00000 0.00017 0.00020 0.00000 -0.00017 191 12 C 1S 0.00024 0.00007 0.00002 -0.00215 -0.00022 192 2S -0.00054 -0.00018 -0.00007 0.00365 0.00045 193 3S -0.00249 -0.00037 -0.00004 0.00429 0.00110 194 4PX -0.00110 -0.00032 -0.00011 0.00563 0.00105 195 4PY -0.00003 -0.00004 0.00000 -0.00136 0.00129 196 4PZ 0.00003 -0.00002 0.00008 -0.00050 0.00006 197 5PX -0.00154 0.00030 -0.00005 0.00332 0.00076 198 5PY -0.00169 0.00038 0.00012 0.00206 -0.00002 199 5PZ -0.00019 0.00000 0.00004 0.00016 -0.00007 200 13 C 1S -0.00002 -0.00019 -0.00007 0.00089 0.00054 201 2S 0.00004 0.00049 0.00018 -0.00153 -0.00135 202 3S -0.00090 0.00162 0.00066 0.00064 -0.00529 203 4PX -0.00050 0.00051 0.00018 -0.00490 -0.00178 204 4PY -0.00258 0.00082 0.00031 0.00178 0.00012 205 4PZ -0.00032 0.00005 -0.00044 -0.00008 0.00026 206 5PX -0.00154 0.00111 0.00032 -0.00084 -0.00139 207 5PY 0.00003 0.00093 0.00020 -0.00137 -0.00184 208 5PZ -0.00002 0.00014 -0.00024 -0.00035 -0.00007 209 14 H 1S 0.00012 0.00000 0.00000 -0.00001 0.00000 210 2S 0.00067 0.00000 0.00000 -0.00113 0.00000 211 15 H 1S 0.00044 -0.00029 -0.00006 -0.00414 0.00022 212 2S 0.00268 0.00113 0.00037 -0.00564 -0.00252 213 16 H 1S 0.00051 0.00007 0.00002 -0.00144 -0.00059 214 2S 0.00179 0.00018 0.00011 -0.00341 -0.00066 215 17 H 1S 0.00051 -0.00007 -0.00002 -0.00144 0.00059 216 2S 0.00179 -0.00018 -0.00012 -0.00341 0.00066 217 18 H 1S 0.00044 0.00029 0.00006 -0.00414 -0.00022 218 2S 0.00268 -0.00113 -0.00037 -0.00563 0.00251 31 32 33 34 35 31 5PZ 0.00438 32 6PX 0.00000 0.01979 33 6PY 0.00043 0.00001 0.02382 34 6PZ 0.00182 0.00000 0.00028 0.00117 35 7D 0 0.00000 -0.00426 -0.00002 -0.00001 0.75798 36 7D+1 0.00108 0.00011 0.02691 -0.00048 0.00000 37 7D-1 -0.00001 0.02303 0.00004 -0.00001 0.00000 38 7D+2 0.00000 -0.00650 0.00000 0.00001 0.00122 39 7D-2 0.00631 0.00002 -0.00186 0.00303 0.00000 40 8D 0 0.00000 -0.00128 -0.00001 0.00000 0.20223 41 8D+1 0.00028 0.00003 0.00790 -0.00007 0.00000 42 8D-1 0.00000 0.00684 0.00001 0.00000 -0.00001 43 8D+2 0.00000 -0.00132 0.00000 0.00000 0.00036 44 8D-2 0.00181 0.00001 -0.00046 0.00087 0.00000 45 3 Ag 1S 0.00069 -0.00099 0.00669 -0.00021 0.00064 46 2S 0.00692 -0.00129 -0.00581 -0.00063 -0.00495 47 3S 0.00484 -0.00130 -0.00110 -0.00108 -0.02000 48 4PX 0.00111 -0.00578 0.00053 -0.00016 0.00388 49 4PY -0.00035 -0.00051 -0.00370 -0.00012 -0.00734 50 4PZ -0.00045 -0.00035 0.00019 -0.00027 -0.00145 51 5PX -0.00279 0.00057 -0.00256 0.00006 -0.00903 52 5PY 0.00104 -0.00009 0.00045 0.00012 0.01567 53 5PZ 0.00072 0.00106 -0.00047 0.00010 0.00320 54 6PX -0.00207 -0.00450 -0.00639 0.00025 -0.00242 55 6PY 0.00014 -0.00112 -0.00245 0.00027 0.00492 56 6PZ -0.00047 -0.00006 -0.00046 -0.00035 -0.00037 57 7D 0 -0.00437 -0.02227 0.04163 -0.00258 -0.01221 58 7D+1 0.01072 0.01421 0.00900 0.00637 -0.00234 59 7D-1 -0.01800 -0.01033 0.00316 -0.00962 0.00432 60 7D+2 -0.00112 -0.00145 -0.01187 0.00105 -0.00416 61 7D-2 -0.00423 0.01208 -0.00845 0.00062 -0.00633 62 8D 0 -0.00131 -0.00637 0.01197 -0.00072 -0.00147 63 8D+1 0.00308 0.00433 0.00249 0.00185 -0.00020 64 8D-1 -0.00516 -0.00305 0.00110 -0.00275 0.00049 65 8D+2 -0.00030 -0.00048 -0.00339 0.00031 -0.00055 66 8D-2 -0.00124 0.00344 -0.00240 0.00017 -0.00063 67 4 Ag 1S -0.00070 0.00157 0.00795 0.00001 0.00058 68 2S -0.00748 -0.00047 -0.01049 0.00058 -0.00460 69 3S -0.00492 0.00092 -0.00870 0.00081 -0.01680 70 4PX 0.00097 -0.00339 0.00095 -0.00016 -0.00380 71 4PY 0.00028 0.00004 -0.00432 0.00021 -0.00661 72 4PZ -0.00049 -0.00042 -0.00022 -0.00032 0.00154 73 5PX -0.00234 -0.00171 0.00131 0.00005 0.00795 74 5PY -0.00084 0.00085 -0.00008 -0.00008 0.01416 75 5PZ 0.00079 0.00111 0.00065 0.00022 -0.00338 76 6PX -0.00149 -0.00280 -0.00258 0.00031 0.00261 77 6PY -0.00006 0.00161 0.00134 -0.00024 0.00387 78 6PZ -0.00029 -0.00009 0.00105 -0.00032 0.00044 79 7D 0 0.00466 0.02999 0.04421 0.00236 -0.01126 80 7D+1 -0.01038 -0.01416 0.01465 -0.00650 -0.00278 81 7D-1 -0.01625 -0.00977 -0.00375 -0.01016 -0.00466 82 7D+2 0.00119 -0.00258 -0.00928 -0.00080 -0.00361 83 7D-2 -0.00480 0.00655 0.00121 0.00105 0.00672 84 8D 0 0.00140 0.00846 0.01276 0.00066 -0.00133 85 8D+1 -0.00299 -0.00427 0.00412 -0.00188 -0.00026 86 8D-1 -0.00467 -0.00294 -0.00127 -0.00292 -0.00048 87 8D+2 0.00039 -0.00078 -0.00245 -0.00024 -0.00038 88 8D-2 -0.00139 0.00182 0.00041 0.00029 0.00076 89 5 Ag 1S 0.00000 0.01043 0.00000 0.00000 0.00068 90 2S -0.00002 -0.00352 -0.00001 0.00001 -0.00651 91 3S 0.00000 -0.00468 -0.00001 0.00000 -0.01604 92 4PX 0.00000 -0.00514 0.00000 0.00000 -0.00812 93 4PY 0.00156 0.00000 -0.00384 -0.00006 0.00000 94 4PZ -0.00056 0.00000 -0.00082 -0.00031 0.00001 95 5PX 0.00000 0.00029 0.00001 0.00000 0.01662 96 5PY -0.00368 0.00000 -0.00452 0.00002 0.00000 97 5PZ 0.00084 0.00000 0.00195 0.00020 -0.00002 98 6PX 0.00000 0.00066 0.00000 0.00000 0.00429 99 6PY 0.00110 -0.00001 0.00158 -0.00055 0.00000 100 6PZ -0.00068 0.00000 -0.00211 -0.00028 0.00000 101 7D 0 0.00003 0.03911 0.00001 0.00000 -0.01218 102 7D+1 -0.01992 -0.00004 -0.03681 -0.01153 -0.00004 103 7D-1 0.00000 0.00820 0.00000 0.00000 0.00011 104 7D+2 -0.00003 0.00250 -0.00002 -0.00001 0.00819 105 7D-2 -0.00254 -0.00001 0.00830 -0.00138 0.00000 106 8D 0 0.00001 0.01119 0.00000 0.00000 -0.00125 107 8D+1 -0.00567 -0.00001 -0.01060 -0.00328 0.00000 108 8D-1 0.00000 0.00232 0.00000 0.00000 0.00020 109 8D+2 -0.00001 0.00074 -0.00001 0.00000 0.00094 110 8D-2 -0.00073 0.00000 0.00204 -0.00039 0.00000 111 6 Ag 1S 0.00070 0.00158 -0.00795 -0.00001 0.00058 112 2S 0.00746 -0.00047 0.01047 -0.00057 -0.00460 113 3S 0.00492 0.00093 0.00869 -0.00081 -0.01681 114 4PX -0.00097 -0.00339 -0.00095 0.00016 -0.00380 115 4PY 0.00029 -0.00004 -0.00432 0.00021 0.00661 116 4PZ -0.00049 0.00042 -0.00021 -0.00032 -0.00153 117 5PX 0.00233 -0.00171 -0.00130 -0.00005 0.00796 118 5PY -0.00084 -0.00085 -0.00008 -0.00007 -0.01417 119 5PZ 0.00079 -0.00110 0.00064 0.00022 0.00335 120 6PX 0.00149 -0.00281 0.00258 -0.00031 0.00262 121 6PY -0.00005 -0.00162 0.00134 -0.00023 -0.00387 122 6PZ -0.00029 0.00009 0.00105 -0.00032 -0.00044 123 7D 0 -0.00463 0.02998 -0.04427 -0.00236 -0.01127 124 7D+1 -0.01040 0.01406 0.01454 -0.00652 0.00276 125 7D-1 0.01625 -0.00965 0.00368 0.01016 -0.00462 126 7D+2 -0.00119 -0.00255 0.00932 0.00079 -0.00361 127 7D-2 -0.00476 -0.00657 0.00125 0.00107 -0.00673 128 8D 0 -0.00139 0.00845 -0.01278 -0.00066 -0.00133 129 8D+1 -0.00300 0.00425 0.00409 -0.00189 0.00026 130 8D-1 0.00467 -0.00290 0.00125 0.00292 -0.00047 131 8D+2 -0.00039 -0.00077 0.00246 0.00024 -0.00038 132 8D-2 -0.00138 -0.00183 0.00042 0.00030 -0.00077 133 7 Ag 1S -0.00068 -0.00099 -0.00669 0.00021 0.00064 134 2S -0.00690 -0.00130 0.00579 0.00065 -0.00496 135 3S -0.00483 -0.00130 0.00110 0.00108 -0.02002 136 4PX -0.00110 -0.00578 -0.00053 0.00016 0.00388 137 4PY -0.00035 0.00051 -0.00370 -0.00012 0.00734 138 4PZ -0.00045 0.00036 0.00019 -0.00027 0.00145 139 5PX 0.00278 0.00057 0.00256 -0.00006 -0.00903 140 5PY 0.00104 0.00009 0.00045 0.00012 -0.01568 141 5PZ 0.00072 -0.00106 -0.00046 0.00010 -0.00318 142 6PX 0.00206 -0.00451 0.00638 -0.00025 -0.00243 143 6PY 0.00014 0.00113 -0.00245 0.00027 -0.00493 144 6PZ -0.00047 0.00007 -0.00046 -0.00035 0.00037 145 7D 0 0.00435 -0.02224 -0.04165 0.00258 -0.01222 146 7D+1 0.01073 -0.01427 0.00890 0.00638 0.00233 147 7D-1 0.01802 -0.01049 -0.00315 0.00963 0.00429 148 7D+2 0.00112 -0.00148 0.01192 -0.00105 -0.00417 149 7D-2 -0.00420 -0.01207 -0.00842 0.00062 0.00633 150 8D 0 0.00130 -0.00636 -0.01197 0.00072 -0.00147 151 8D+1 0.00308 -0.00434 0.00246 0.00185 0.00020 152 8D-1 0.00516 -0.00309 -0.00110 0.00275 0.00049 153 8D+2 0.00030 -0.00049 0.00340 -0.00030 -0.00056 154 8D-2 -0.00123 -0.00343 -0.00239 0.00017 0.00063 155 8 N 1S 0.00000 0.00756 0.00000 0.00000 0.00000 156 2S 0.00000 -0.01191 0.00000 0.00000 -0.00078 157 3S -0.00001 -0.02197 -0.00001 0.00000 0.00200 158 4PX -0.00001 -0.04984 -0.00002 0.00001 0.00080 159 4PY -0.00037 -0.00001 0.03391 0.00200 0.00000 160 4PZ 0.00079 -0.00001 0.01235 -0.00484 0.00000 161 5PX -0.00001 -0.02475 -0.00001 0.00000 -0.00037 162 5PY 0.00063 0.00000 -0.00567 -0.00006 0.00000 163 5PZ 0.00026 0.00000 0.00282 -0.00213 0.00000 164 9 C 1S -0.00018 -0.00313 0.00334 0.00015 0.00015 165 2S 0.00048 0.00540 -0.00884 -0.00036 -0.00016 166 3S 0.00191 0.00480 -0.01340 -0.00065 -0.00186 167 4PX 0.00038 0.02382 -0.00302 -0.00033 -0.00079 168 4PY -0.00044 0.00501 -0.02654 -0.00054 0.00030 169 4PZ 0.00108 0.00005 0.00009 -0.00262 0.00005 170 5PX 0.00053 -0.00039 -0.00747 -0.00031 -0.00084 171 5PY -0.00051 -0.00201 -0.00521 -0.00014 -0.00194 172 5PZ 0.00029 -0.00041 0.00021 -0.00073 -0.00022 173 10 C 1S 0.00006 0.00212 -0.00081 -0.00005 -0.00001 174 2S -0.00016 -0.00489 0.00279 0.00015 -0.00003 175 3S -0.00022 -0.00942 -0.00369 -0.00008 -0.00006 176 4PX -0.00015 -0.02341 -0.00594 -0.00004 0.00028 177 4PY 0.00005 0.00650 -0.00474 -0.00018 0.00009 178 4PZ 0.00003 0.00022 -0.00083 0.00022 0.00001 179 5PX -0.00034 -0.00489 0.00078 0.00006 0.00030 180 5PY -0.00021 0.00225 0.00325 0.00010 0.00304 181 5PZ 0.00008 -0.00001 -0.00008 0.00031 0.00036 182 11 C 1S 0.00000 -0.00444 -0.00001 0.00000 0.00011 183 2S 0.00000 0.00712 0.00001 0.00000 0.00007 184 3S 0.00000 0.00295 0.00001 0.00000 -0.00410 185 4PX 0.00000 0.01418 0.00002 -0.00001 -0.00031 186 4PY -0.00011 0.00000 -0.00452 -0.00025 0.00000 187 4PZ -0.00063 0.00000 -0.00202 0.00128 0.00000 188 5PX 0.00000 0.00189 0.00000 0.00000 -0.00083 189 5PY 0.00005 0.00000 -0.00264 -0.00015 0.00000 190 5PZ -0.00043 0.00000 -0.00080 0.00050 0.00000 191 12 C 1S -0.00006 0.00212 0.00080 0.00005 -0.00001 192 2S 0.00016 -0.00489 -0.00278 -0.00015 -0.00003 193 3S 0.00022 -0.00942 0.00369 0.00008 -0.00006 194 4PX 0.00015 -0.02342 0.00593 0.00005 0.00028 195 4PY 0.00005 -0.00648 -0.00476 -0.00017 -0.00009 196 4PZ 0.00003 -0.00025 -0.00084 0.00022 -0.00001 197 5PX 0.00034 -0.00489 -0.00077 -0.00007 0.00030 198 5PY -0.00021 -0.00225 0.00325 0.00010 -0.00304 199 5PZ 0.00008 0.00000 -0.00009 0.00031 -0.00036 200 13 C 1S 0.00018 -0.00312 -0.00335 -0.00015 0.00015 201 2S -0.00048 0.00539 0.00886 0.00036 -0.00016 202 3S -0.00191 0.00479 0.01341 0.00065 -0.00186 203 4PX -0.00038 0.02382 0.00302 0.00033 -0.00079 204 4PY -0.00044 -0.00500 -0.02653 -0.00054 -0.00030 205 4PZ 0.00108 -0.00002 0.00008 -0.00262 -0.00005 206 5PX -0.00053 -0.00039 0.00747 0.00031 -0.00084 207 5PY -0.00051 0.00201 -0.00521 -0.00014 0.00194 208 5PZ 0.00029 0.00041 0.00021 -0.00073 0.00022 209 14 H 1S 0.00000 -0.00712 0.00000 0.00000 0.00015 210 2S 0.00000 -0.00866 -0.00001 0.00000 0.00027 211 15 H 1S 0.00003 0.01031 0.00828 0.00022 -0.00009 212 2S -0.00100 0.01061 0.00987 0.00030 0.00065 213 16 H 1S -0.00009 0.00265 0.00323 0.00009 -0.00004 214 2S -0.00030 0.00548 0.00367 0.00012 0.00177 215 17 H 1S 0.00009 0.00266 -0.00323 -0.00009 -0.00004 216 2S 0.00030 0.00549 -0.00367 -0.00012 0.00177 217 18 H 1S -0.00003 0.01032 -0.00827 -0.00022 -0.00009 218 2S 0.00101 0.01062 -0.00987 -0.00030 0.00065 36 37 38 39 40 36 7D+1 0.75769 37 7D-1 0.00000 0.75788 38 7D+2 0.00001 -0.00014 0.72927 39 7D-2 0.00002 0.00000 0.00000 0.75536 40 8D 0 0.00000 -0.00003 0.00027 0.00000 0.05421 41 8D+1 0.20632 0.00000 0.00000 0.00004 0.00000 42 8D-1 0.00000 0.20599 -0.00004 0.00000 -0.00001 43 8D+2 0.00000 -0.00003 0.19947 0.00000 0.00006 44 8D-2 0.00005 0.00000 0.00000 0.20542 0.00000 45 3 Ag 1S 0.00010 -0.00011 0.00006 0.00270 -0.00088 46 2S -0.00014 0.00286 -0.02106 0.00359 -0.00248 47 3S -0.01056 0.01824 -0.01948 -0.00097 -0.00518 48 4PX 0.00010 -0.00157 0.01488 0.00873 0.00070 49 4PY -0.00147 0.00188 -0.00191 -0.01717 -0.00128 50 4PZ 0.00427 -0.00737 -0.00092 -0.00213 -0.00027 51 5PX -0.00084 0.00591 -0.02165 -0.02596 -0.00243 52 5PY 0.00475 -0.00617 0.00915 0.03465 0.00429 53 5PZ -0.00983 0.01732 0.00182 0.00552 0.00085 54 6PX -0.00294 0.00065 0.00714 -0.00069 -0.00032 55 6PY 0.00081 -0.00397 0.00469 0.00453 0.00118 56 6PZ 0.00054 -0.00223 0.00044 0.00032 -0.00014 57 7D 0 -0.00256 0.00433 -0.00386 -0.01005 -0.00065 58 7D+1 0.00098 -0.01577 -0.00431 -0.00134 -0.00028 59 7D-1 -0.01578 0.01935 0.00010 0.00442 0.00039 60 7D+2 -0.00304 0.00119 0.02123 -0.02417 0.00034 61 7D-2 -0.00110 0.00440 -0.02681 -0.01243 0.00131 62 8D 0 -0.00009 0.00009 0.00019 -0.00057 0.00033 63 8D+1 -0.00100 -0.00211 -0.00093 0.00012 0.00004 64 8D-1 -0.00212 0.00144 -0.00033 0.00064 -0.00008 65 8D+2 -0.00029 0.00029 0.00638 -0.00599 0.00025 66 8D-2 -0.00009 0.00043 -0.00632 -0.00251 0.00066 67 4 Ag 1S 0.00012 0.00013 -0.00015 -0.00280 -0.00082 68 2S -0.00020 -0.00313 -0.02175 -0.00611 -0.00190 69 3S -0.01088 -0.01910 -0.01633 -0.00484 -0.00433 70 4PX -0.00028 -0.00186 -0.01340 0.00901 -0.00068 71 4PY -0.00168 -0.00188 -0.00086 0.01603 -0.00104 72 4PZ -0.00415 -0.00660 0.00089 -0.00222 0.00028 73 5PX 0.00136 0.00651 0.01791 -0.02578 0.00233 74 5PY 0.00524 0.00637 0.00755 -0.03103 0.00385 75 5PZ 0.00951 0.01579 -0.00165 0.00557 -0.00092 76 6PX 0.00187 0.00035 -0.00378 -0.00025 0.00063 77 6PY 0.00122 0.00406 0.00094 -0.00345 0.00081 78 6PZ -0.00036 -0.00230 -0.00056 0.00007 0.00014 79 7D 0 -0.00301 -0.00470 -0.00369 0.01008 -0.00067 80 7D+1 0.00197 0.01544 -0.00452 0.00184 -0.00026 81 7D-1 0.01540 0.01726 0.00003 0.00489 -0.00040 82 7D+2 -0.00331 -0.00086 0.02126 0.02119 0.00041 83 7D-2 0.00162 0.00510 0.02354 -0.01540 -0.00142 84 8D 0 -0.00009 -0.00005 0.00015 0.00070 0.00029 85 8D+1 -0.00096 0.00194 -0.00101 -0.00005 0.00006 86 8D-1 0.00206 0.00098 0.00039 0.00070 0.00011 87 8D+2 -0.00037 -0.00019 0.00639 0.00545 0.00028 88 8D-2 0.00015 0.00047 0.00534 -0.00295 -0.00068 89 5 Ag 1S 0.00000 0.00013 -0.00075 0.00000 -0.00087 90 2S -0.00002 0.00350 0.04001 0.00001 -0.00207 91 3S -0.00009 0.00325 0.03409 0.00001 -0.00383 92 4PX -0.00002 0.00007 0.01741 0.00000 -0.00130 93 4PY -0.00009 0.00000 0.00000 -0.00238 0.00000 94 4PZ -0.00832 0.00000 -0.00001 -0.00091 0.00000 95 5PX 0.00005 -0.00086 -0.03435 -0.00001 0.00456 96 5PY 0.00229 0.00000 0.00000 -0.00844 0.00000 97 5PZ 0.01935 0.00000 0.00002 0.00250 -0.00001 98 6PX 0.00002 -0.00107 -0.00002 0.00000 0.00092 99 6PY -0.00231 0.00001 0.00000 -0.01082 0.00000 100 6PZ -0.00276 0.00000 0.00000 0.00092 0.00000 101 7D 0 -0.00004 -0.00007 0.00896 0.00000 -0.00081 102 7D+1 0.02855 0.00001 0.00003 0.00047 0.00000 103 7D-1 0.00001 -0.00815 0.00010 -0.00002 -0.00007 104 7D+2 0.00004 -0.00008 -0.02602 -0.00002 -0.00143 105 7D-2 -0.00002 -0.00002 -0.00002 0.02862 0.00000 106 8D 0 0.00000 0.00001 -0.00047 0.00000 0.00032 107 8D+1 0.00234 0.00000 0.00000 0.00008 0.00000 108 8D-1 0.00000 -0.00237 -0.00031 0.00000 0.00002 109 8D+2 0.00000 0.00009 -0.00497 0.00000 -0.00074 110 8D-2 -0.00039 0.00000 0.00000 0.00724 0.00000 111 6 Ag 1S -0.00012 0.00012 -0.00015 0.00280 -0.00082 112 2S 0.00022 -0.00314 -0.02174 0.00610 -0.00190 113 3S 0.01087 -0.01908 -0.01633 0.00482 -0.00433 114 4PX 0.00028 -0.00185 -0.01339 -0.00903 -0.00068 115 4PY -0.00167 0.00186 0.00084 0.01603 0.00104 116 4PZ -0.00415 0.00660 -0.00088 -0.00221 -0.00028 117 5PX -0.00135 0.00647 0.01790 0.02581 0.00233 118 5PY 0.00523 -0.00633 -0.00752 -0.03104 -0.00385 119 5PZ 0.00952 -0.01580 0.00163 0.00553 0.00091 120 6PX -0.00189 0.00036 -0.00378 0.00025 0.00063 121 6PY 0.00121 -0.00405 -0.00094 -0.00346 -0.00081 122 6PZ -0.00036 0.00230 0.00056 0.00007 -0.00014 123 7D 0 0.00299 -0.00466 -0.00368 -0.01009 -0.00067 124 7D+1 0.00199 -0.01545 0.00449 0.00183 0.00026 125 7D-1 -0.01541 0.01726 0.00005 -0.00486 -0.00040 126 7D+2 0.00328 -0.00085 0.02130 -0.02116 0.00041 127 7D-2 0.00162 -0.00507 -0.02351 -0.01544 0.00142 128 8D 0 0.00009 -0.00005 0.00015 -0.00070 0.00029 129 8D+1 -0.00096 -0.00194 0.00100 -0.00005 -0.00006 130 8D-1 -0.00207 0.00098 0.00039 -0.00069 0.00011 131 8D+2 0.00036 -0.00018 0.00640 -0.00544 0.00028 132 8D-2 0.00015 -0.00047 -0.00533 -0.00295 0.00068 133 7 Ag 1S -0.00010 -0.00010 0.00006 -0.00270 -0.00088 134 2S 0.00013 0.00285 -0.02107 -0.00359 -0.00248 135 3S 0.01054 0.01825 -0.01948 0.00100 -0.00518 136 4PX -0.00010 -0.00155 0.01488 -0.00872 0.00070 137 4PY -0.00147 -0.00187 0.00192 -0.01718 0.00128 138 4PZ 0.00427 0.00737 0.00092 -0.00212 0.00027 139 5PX 0.00085 0.00588 -0.02167 0.02595 -0.00243 140 5PY 0.00472 0.00615 -0.00917 0.03465 -0.00430 141 5PZ -0.00983 -0.01734 -0.00181 0.00549 -0.00085 142 6PX 0.00291 0.00067 0.00714 0.00068 -0.00032 143 6PY 0.00082 0.00396 -0.00469 0.00453 -0.00118 144 6PZ 0.00054 0.00223 -0.00044 0.00032 0.00014 145 7D 0 0.00255 0.00430 -0.00387 0.01005 -0.00066 146 7D+1 0.00097 0.01577 0.00428 -0.00132 0.00028 147 7D-1 0.01578 0.01937 0.00011 -0.00440 0.00039 148 7D+2 0.00302 0.00118 0.02120 0.02419 0.00034 149 7D-2 -0.00109 -0.00437 0.02683 -0.01241 -0.00130 150 8D 0 0.00009 0.00009 0.00019 0.00056 0.00033 151 8D+1 -0.00100 0.00211 0.00093 0.00012 -0.00004 152 8D-1 0.00212 0.00144 -0.00032 -0.00064 -0.00008 153 8D+2 0.00029 0.00028 0.00637 0.00600 0.00025 154 8D-2 -0.00009 -0.00043 0.00632 -0.00251 -0.00066 155 8 N 1S 0.00000 -0.00013 0.00172 0.00000 -0.00041 156 2S 0.00000 0.00035 -0.00307 0.00000 0.00080 157 3S 0.00000 0.00048 -0.00714 0.00000 0.00178 158 4PX 0.00000 0.00059 -0.00973 0.00000 0.00187 159 4PY 0.00010 0.00000 0.00000 0.00067 0.00000 160 4PZ 0.00062 0.00000 0.00000 0.00009 0.00000 161 5PX 0.00001 0.00016 -0.01067 0.00000 0.00097 162 5PY -0.00137 -0.00001 0.00000 -0.00148 0.00000 163 5PZ -0.00157 0.00000 -0.00001 0.00007 0.00000 164 9 C 1S 0.00004 -0.00001 -0.00018 -0.00045 0.00002 165 2S -0.00016 0.00007 0.00016 0.00144 -0.00014 166 3S -0.00060 0.00021 -0.00222 0.00154 -0.00064 167 4PX -0.00017 0.00008 0.00107 0.00097 -0.00037 168 4PY -0.00050 -0.00028 0.00238 -0.00317 -0.00007 169 4PZ 0.00274 0.00001 0.00030 -0.00086 -0.00004 170 5PX -0.00143 -0.00033 0.00641 0.00402 -0.00026 171 5PY -0.00062 -0.00010 -0.00051 -0.00487 -0.00049 172 5PZ 0.00249 0.00007 0.00003 -0.00082 -0.00007 173 10 C 1S -0.00002 -0.00001 0.00020 0.00013 -0.00012 174 2S 0.00007 0.00011 -0.00080 -0.00047 0.00021 175 3S -0.00025 -0.00032 0.00350 -0.00034 0.00028 176 4PX 0.00008 0.00006 -0.00158 -0.00060 0.00041 177 4PY -0.00002 -0.00001 -0.00026 -0.00016 0.00036 178 4PZ 0.00009 0.00005 -0.00006 -0.00003 0.00001 179 5PX -0.00079 -0.00013 -0.00014 0.00222 0.00030 180 5PY 0.00050 -0.00018 -0.00150 -0.00079 0.00076 181 5PZ -0.00080 -0.00009 -0.00023 -0.00012 0.00008 182 11 C 1S 0.00000 -0.00002 0.00008 0.00000 -0.00015 183 2S 0.00000 0.00009 -0.00063 0.00000 0.00025 184 3S 0.00000 0.00026 0.00094 0.00000 -0.00078 185 4PX 0.00000 0.00007 -0.00015 0.00000 0.00037 186 4PY 0.00031 0.00000 0.00000 -0.00091 0.00000 187 4PZ -0.00239 0.00000 0.00000 0.00027 0.00000 188 5PX 0.00000 -0.00009 0.00216 0.00000 -0.00031 189 5PY 0.00102 0.00001 0.00000 -0.00407 0.00000 190 5PZ -0.00079 0.00000 0.00000 -0.00025 0.00000 191 12 C 1S 0.00002 0.00000 0.00020 -0.00013 -0.00012 192 2S -0.00007 0.00011 -0.00080 0.00047 0.00021 193 3S 0.00024 -0.00032 0.00350 0.00034 0.00028 194 4PX -0.00008 0.00006 -0.00158 0.00060 0.00041 195 4PY -0.00002 0.00001 0.00026 -0.00016 -0.00036 196 4PZ 0.00009 -0.00005 0.00006 -0.00003 -0.00001 197 5PX 0.00079 -0.00012 -0.00014 -0.00222 0.00030 198 5PY 0.00049 0.00019 0.00150 -0.00079 -0.00076 199 5PZ -0.00080 0.00009 0.00023 -0.00012 -0.00008 200 13 C 1S -0.00004 -0.00001 -0.00018 0.00045 0.00002 201 2S 0.00016 0.00007 0.00016 -0.00144 -0.00014 202 3S 0.00061 0.00021 -0.00222 -0.00154 -0.00064 203 4PX 0.00017 0.00008 0.00107 -0.00097 -0.00037 204 4PY -0.00050 0.00028 -0.00238 -0.00317 0.00007 205 4PZ 0.00274 -0.00001 -0.00030 -0.00086 0.00004 206 5PX 0.00141 -0.00031 0.00641 -0.00402 -0.00026 207 5PY -0.00062 0.00010 0.00051 -0.00486 0.00049 208 5PZ 0.00249 -0.00007 -0.00002 -0.00082 0.00007 209 14 H 1S 0.00000 0.00000 -0.00022 0.00000 -0.00005 210 2S 0.00000 -0.00021 0.00116 0.00000 -0.00007 211 15 H 1S -0.00001 0.00002 0.00049 0.00033 -0.00019 212 2S 0.00014 -0.00045 -0.00026 -0.00497 -0.00010 213 16 H 1S 0.00000 -0.00003 0.00059 -0.00031 -0.00019 214 2S -0.00008 -0.00029 -0.00025 -0.00051 0.00022 215 17 H 1S 0.00000 -0.00003 0.00059 0.00031 -0.00019 216 2S 0.00008 -0.00029 -0.00025 0.00051 0.00022 217 18 H 1S 0.00001 0.00002 0.00049 -0.00033 -0.00019 218 2S -0.00014 -0.00045 -0.00027 0.00497 -0.00010 41 42 43 44 45 41 8D+1 0.05633 42 8D-1 0.00000 0.05614 43 8D+2 0.00000 -0.00001 0.05472 44 8D-2 0.00002 0.00000 0.00000 0.05603 45 3 Ag 1S -0.00020 0.00024 -0.00123 -0.00157 0.98787 46 2S -0.00003 0.00084 -0.00564 0.00242 -0.00776 47 3S -0.00303 0.00524 -0.00524 0.00087 0.00400 48 4PX -0.00007 -0.00032 0.00291 0.00176 0.00041 49 4PY -0.00028 0.00034 0.00031 -0.00268 0.00124 50 4PZ 0.00096 -0.00160 -0.00014 -0.00041 0.00005 51 5PX -0.00021 0.00165 -0.00574 -0.00752 -0.00418 52 5PY 0.00132 -0.00170 0.00249 0.00935 0.00874 53 5PZ -0.00270 0.00474 0.00048 0.00157 0.00118 54 6PX -0.00093 0.00012 0.00178 -0.00041 -0.00099 55 6PY 0.00020 -0.00117 0.00115 0.00117 -0.00171 56 6PZ 0.00022 -0.00068 0.00013 0.00010 -0.00032 57 7D 0 -0.00010 0.00028 0.00034 -0.00057 -0.00176 58 7D+1 -0.00119 -0.00167 -0.00081 0.00000 -0.00043 59 7D-1 -0.00179 0.00087 -0.00038 0.00043 0.00019 60 7D+2 -0.00033 0.00037 0.00662 -0.00484 0.00112 61 7D-2 0.00004 0.00054 -0.00533 -0.00059 0.00003 62 8D 0 0.00014 -0.00024 0.00043 0.00041 0.00240 63 8D+1 -0.00068 0.00019 -0.00015 0.00013 0.00021 64 8D-1 0.00015 -0.00087 -0.00020 -0.00004 -0.00035 65 8D+2 0.00007 0.00010 0.00195 -0.00114 0.00108 66 8D-2 0.00007 -0.00007 -0.00115 0.00007 0.00007 67 4 Ag 1S -0.00023 -0.00025 -0.00115 0.00137 0.00013 68 2S -0.00006 -0.00085 -0.00613 -0.00317 -0.00246 69 3S -0.00314 -0.00544 -0.00441 -0.00244 -0.00620 70 4PX 0.00005 -0.00038 -0.00262 0.00166 0.00113 71 4PY -0.00031 -0.00032 0.00045 0.00234 0.00004 72 4PZ -0.00095 -0.00145 0.00013 -0.00041 -0.00013 73 5PX 0.00034 0.00180 0.00465 -0.00738 -0.00477 74 5PY 0.00145 0.00175 0.00208 -0.00833 0.00155 75 5PZ 0.00263 0.00434 -0.00043 0.00158 0.00039 76 6PX 0.00054 0.00004 -0.00125 -0.00019 0.00158 77 6PY 0.00036 0.00119 0.00035 -0.00087 0.00047 78 6PZ -0.00017 -0.00070 -0.00014 0.00002 0.00014 79 7D 0 -0.00012 -0.00028 0.00033 0.00064 0.00036 80 7D+1 -0.00116 0.00163 -0.00089 0.00009 0.00003 81 7D-1 0.00164 0.00049 0.00044 0.00043 0.00028 82 7D+2 -0.00043 -0.00017 0.00657 0.00417 -0.00051 83 7D-2 -0.00002 0.00057 0.00476 -0.00066 -0.00174 84 8D 0 0.00018 0.00028 0.00040 -0.00036 -0.00067 85 8D+1 -0.00074 -0.00022 -0.00018 -0.00013 -0.00045 86 8D-1 -0.00018 -0.00094 0.00022 -0.00006 0.00015 87 8D+2 0.00004 -0.00004 0.00194 0.00104 0.00193 88 8D-2 -0.00008 -0.00011 0.00098 0.00017 -0.00037 89 5 Ag 1S 0.00000 -0.00009 0.00232 0.00000 0.00124 90 2S 0.00000 0.00096 0.01047 0.00000 -0.00057 91 3S -0.00003 0.00082 0.00909 0.00000 0.00121 92 4PX 0.00000 0.00007 0.00214 0.00000 -0.00035 93 4PY 0.00001 0.00000 0.00000 0.00032 0.00071 94 4PZ -0.00184 0.00000 0.00000 -0.00030 -0.00008 95 5PX 0.00002 -0.00026 -0.00918 0.00000 -0.00131 96 5PY 0.00066 0.00000 0.00000 -0.00317 0.00000 97 5PZ 0.00533 0.00000 0.00001 0.00080 -0.00007 98 6PX 0.00001 -0.00029 0.00017 0.00000 -0.00072 99 6PY -0.00069 0.00000 0.00000 -0.00287 -0.00048 100 6PZ -0.00083 0.00000 0.00000 0.00024 -0.00005 101 7D 0 0.00000 0.00018 -0.00007 0.00000 -0.00036 102 7D+1 0.00189 0.00000 0.00000 -0.00007 0.00015 103 7D-1 0.00000 -0.00224 0.00010 0.00000 -0.00013 104 7D+2 0.00000 -0.00033 -0.00264 0.00000 -0.00034 105 7D-2 -0.00045 -0.00001 0.00000 0.00812 0.00058 106 8D 0 0.00000 0.00005 -0.00079 0.00000 -0.00041 107 8D+1 -0.00104 0.00000 0.00000 -0.00003 0.00015 108 8D-1 0.00000 -0.00064 -0.00006 0.00000 -0.00006 109 8D+2 0.00000 -0.00006 -0.00012 0.00000 0.00019 110 8D-2 -0.00024 0.00000 0.00000 0.00203 -0.00020 111 6 Ag 1S 0.00023 -0.00025 -0.00114 -0.00137 0.00132 112 2S 0.00006 -0.00086 -0.00613 0.00316 0.00185 113 3S 0.00314 -0.00544 -0.00441 0.00243 0.00459 114 4PX -0.00005 -0.00038 -0.00262 -0.00166 -0.00047 115 4PY -0.00031 0.00031 -0.00046 0.00234 0.00017 116 4PZ -0.00095 0.00145 -0.00013 -0.00041 -0.00008 117 5PX -0.00034 0.00179 0.00464 0.00739 0.00040 118 5PY 0.00145 -0.00174 -0.00207 -0.00833 0.00085 119 5PZ 0.00263 -0.00434 0.00043 0.00156 0.00012 120 6PX -0.00054 0.00005 -0.00125 0.00019 0.00031 121 6PY 0.00036 -0.00119 -0.00035 -0.00087 0.00056 122 6PZ -0.00017 0.00070 0.00014 0.00003 0.00000 123 7D 0 0.00012 -0.00027 0.00033 -0.00064 -0.00125 124 7D+1 -0.00116 -0.00163 0.00088 0.00009 0.00015 125 7D-1 -0.00164 0.00049 0.00044 -0.00043 0.00003 126 7D+2 0.00042 -0.00017 0.00657 -0.00416 0.00029 127 7D-2 -0.00001 -0.00057 -0.00476 -0.00066 -0.00012 128 8D 0 -0.00017 0.00028 0.00040 0.00036 -0.00038 129 8D+1 -0.00074 0.00022 0.00018 -0.00012 0.00004 130 8D-1 0.00018 -0.00094 0.00023 0.00006 0.00008 131 8D+2 -0.00004 -0.00004 0.00194 -0.00104 0.00015 132 8D-2 -0.00008 0.00010 -0.00098 0.00017 0.00012 133 7 Ag 1S 0.00020 0.00024 -0.00123 0.00157 0.00149 134 2S 0.00002 0.00084 -0.00564 -0.00242 -0.00323 135 3S 0.00302 0.00524 -0.00524 -0.00087 0.00240 136 4PX 0.00007 -0.00032 0.00292 -0.00176 -0.00033 137 4PY -0.00028 -0.00034 -0.00031 -0.00268 0.00028 138 4PZ 0.00096 0.00160 0.00014 -0.00041 -0.00004 139 5PX 0.00022 0.00164 -0.00574 0.00752 0.00049 140 5PY 0.00131 0.00169 -0.00249 0.00936 0.00350 141 5PZ -0.00270 -0.00474 -0.00048 0.00156 0.00031 142 6PX 0.00092 0.00012 0.00178 0.00041 0.00214 143 6PY 0.00020 0.00117 -0.00115 0.00117 0.00045 144 6PZ 0.00022 0.00068 -0.00013 0.00010 0.00022 145 7D 0 0.00010 0.00028 0.00034 0.00057 -0.00031 146 7D+1 -0.00119 0.00167 0.00080 0.00000 0.00034 147 7D-1 0.00179 0.00088 -0.00038 -0.00043 0.00000 148 7D+2 0.00033 0.00036 0.00662 0.00484 0.00099 149 7D-2 0.00004 -0.00053 0.00533 -0.00058 -0.00010 150 8D 0 -0.00014 -0.00024 0.00043 -0.00042 -0.00056 151 8D+1 -0.00068 -0.00019 0.00015 0.00012 0.00005 152 8D-1 -0.00015 -0.00087 -0.00020 0.00004 0.00010 153 8D+2 -0.00007 0.00010 0.00195 0.00114 -0.00023 154 8D-2 0.00007 0.00007 0.00115 0.00007 -0.00005 155 8 N 1S 0.00000 0.00000 0.00096 0.00000 -0.00001 156 2S 0.00000 0.00000 -0.00220 0.00000 -0.00023 157 3S 0.00000 0.00001 -0.00363 0.00000 0.00025 158 4PX 0.00000 -0.00005 -0.00545 0.00000 -0.00045 159 4PY -0.00008 0.00000 0.00000 0.00022 -0.00025 160 4PZ 0.00015 0.00000 0.00000 0.00008 -0.00002 161 5PX 0.00000 -0.00008 -0.00445 0.00000 0.00086 162 5PY -0.00038 0.00000 0.00000 -0.00028 0.00285 163 5PZ -0.00037 0.00000 0.00000 0.00006 0.00042 164 9 C 1S 0.00000 -0.00002 -0.00009 -0.00020 -0.00027 165 2S -0.00003 0.00005 0.00022 0.00043 0.00056 166 3S -0.00010 0.00008 -0.00021 0.00073 0.00119 167 4PX 0.00000 0.00001 0.00097 0.00077 0.00042 168 4PY -0.00004 -0.00003 0.00087 -0.00129 -0.00016 169 4PZ 0.00055 0.00000 0.00014 -0.00026 -0.00005 170 5PX -0.00041 -0.00010 0.00161 0.00122 0.00381 171 5PY -0.00015 -0.00004 -0.00029 -0.00147 0.00184 172 5PZ 0.00062 0.00002 0.00000 -0.00023 0.00016 173 10 C 1S 0.00000 0.00000 0.00033 0.00012 0.00011 174 2S 0.00000 0.00002 -0.00066 -0.00025 -0.00034 175 3S -0.00009 -0.00012 0.00022 -0.00033 0.00119 176 4PX 0.00001 0.00001 -0.00126 -0.00058 -0.00024 177 4PY -0.00002 0.00000 -0.00048 -0.00016 0.00020 178 4PZ 0.00000 0.00000 -0.00004 -0.00004 -0.00003 179 5PX -0.00025 -0.00006 -0.00044 0.00060 0.00196 180 5PY 0.00014 -0.00003 -0.00029 -0.00026 -0.00184 181 5PZ -0.00026 -0.00003 -0.00004 -0.00004 -0.00025 182 11 C 1S 0.00000 0.00000 0.00022 0.00000 0.00007 183 2S 0.00000 0.00002 -0.00036 0.00000 -0.00014 184 3S 0.00000 0.00003 -0.00008 0.00000 0.00027 185 4PX 0.00000 0.00000 -0.00061 0.00000 -0.00002 186 4PY 0.00009 0.00000 0.00000 -0.00042 -0.00034 187 4PZ -0.00053 0.00000 0.00000 0.00002 -0.00006 188 5PX 0.00000 -0.00001 0.00074 0.00000 -0.00021 189 5PY 0.00030 0.00000 0.00000 -0.00130 -0.00190 190 5PZ -0.00011 0.00000 0.00000 -0.00010 -0.00026 191 12 C 1S 0.00000 0.00000 0.00033 -0.00012 -0.00015 192 2S 0.00000 0.00002 -0.00066 0.00025 0.00029 193 3S 0.00009 -0.00012 0.00022 0.00033 -0.00151 194 4PX -0.00001 0.00001 -0.00126 0.00058 0.00044 195 4PY -0.00002 0.00000 0.00048 -0.00016 0.00016 196 4PZ 0.00000 0.00000 0.00004 -0.00004 0.00006 197 5PX 0.00025 -0.00006 -0.00044 -0.00060 -0.00157 198 5PY 0.00014 0.00003 0.00029 -0.00026 -0.00153 199 5PZ -0.00026 0.00004 0.00004 -0.00004 -0.00020 200 13 C 1S 0.00000 -0.00002 -0.00009 0.00020 0.00012 201 2S 0.00003 0.00005 0.00022 -0.00043 -0.00030 202 3S 0.00010 0.00008 -0.00021 -0.00073 -0.00089 203 4PX 0.00000 0.00001 0.00097 -0.00077 -0.00069 204 4PY -0.00004 0.00004 -0.00087 -0.00129 -0.00046 205 4PZ 0.00055 0.00000 -0.00014 -0.00026 -0.00001 206 5PX 0.00041 -0.00009 0.00161 -0.00122 -0.00402 207 5PY -0.00015 0.00004 0.00029 -0.00147 0.00098 208 5PZ 0.00062 -0.00002 0.00000 -0.00023 0.00015 209 14 H 1S 0.00000 0.00001 0.00004 0.00000 0.00000 210 2S 0.00000 -0.00004 0.00044 0.00000 -0.00013 211 15 H 1S -0.00002 0.00002 0.00050 0.00035 0.00019 212 2S 0.00002 -0.00010 0.00037 -0.00135 -0.00031 213 16 H 1S 0.00001 0.00000 0.00042 0.00000 -0.00013 214 2S -0.00002 -0.00006 0.00033 -0.00008 -0.00053 215 17 H 1S -0.00001 0.00000 0.00042 0.00000 0.00009 216 2S 0.00002 -0.00006 0.00033 0.00008 0.00051 217 18 H 1S 0.00002 0.00002 0.00050 -0.00035 -0.00008 218 2S -0.00001 -0.00011 0.00037 0.00135 0.00050 46 47 48 49 50 46 2S 0.27315 47 3S 0.12678 0.09730 48 4PX 0.00452 0.00498 1.00178 49 4PY 0.01849 0.01243 0.00003 1.00023 50 4PZ 0.00095 -0.00005 -0.00040 0.00019 0.99811 51 5PX -0.03099 -0.02169 -0.00681 -0.00140 0.00105 52 5PY -0.00417 -0.00635 -0.00033 -0.00189 -0.00055 53 5PZ 0.00312 0.00230 0.00124 -0.00046 0.00536 54 6PX -0.03204 -0.01959 -0.00104 0.00006 0.00014 55 6PY -0.00218 -0.00805 0.00169 -0.00158 -0.00010 56 6PZ 0.00471 0.00160 0.00002 0.00006 -0.00179 57 7D 0 0.02139 0.09363 -0.00106 -0.00004 0.00002 58 7D+1 0.00119 0.01225 -0.00028 0.00027 0.00063 59 7D-1 -0.00259 -0.01550 0.00031 0.00002 -0.00033 60 7D+2 0.00804 0.01290 0.00165 -0.00032 -0.00004 61 7D-2 -0.00355 -0.02046 -0.00047 0.00003 0.00021 62 8D 0 0.00263 0.02380 0.00006 -0.00077 -0.00021 63 8D+1 -0.00003 0.00321 0.00016 0.00005 0.00016 64 8D-1 -0.00047 -0.00426 0.00010 0.00013 -0.00088 65 8D+2 0.00220 0.00368 -0.00048 -0.00004 0.00005 66 8D-2 -0.00127 -0.00609 -0.00014 0.00016 0.00007 67 4 Ag 1S -0.00252 -0.00719 -0.00119 0.00009 0.00014 68 2S 0.01442 -0.04691 -0.02619 0.00292 0.00318 69 3S -0.03359 -0.05266 -0.01199 0.00206 0.00144 70 4PX 0.02675 0.01201 0.00260 0.00140 -0.00024 71 4PY 0.00143 0.00031 -0.00130 -0.00047 0.00010 72 4PZ -0.00302 -0.00119 -0.00023 -0.00009 -0.00015 73 5PX -0.05278 -0.02543 -0.00783 -0.00226 0.00064 74 5PY -0.00076 -0.00254 0.00128 0.00025 0.00007 75 5PZ 0.00627 0.00296 0.00085 0.00021 -0.00030 76 6PX -0.01824 -0.01107 -0.00043 0.00111 0.00031 77 6PY 0.00529 0.00408 -0.00134 -0.00056 0.00001 78 6PZ 0.00010 0.00050 0.00027 -0.00017 0.00053 79 7D 0 -0.00244 -0.03455 0.00788 0.00012 -0.00267 80 7D+1 -0.00180 -0.01217 0.00552 0.00043 0.00668 81 7D-1 0.00229 -0.00445 -0.00024 -0.00131 -0.00012 82 7D+2 0.01172 0.04978 -0.01730 -0.00236 0.00294 83 7D-2 -0.02003 -0.03146 -0.00141 0.00832 0.00011 84 8D 0 -0.00068 -0.00881 0.00152 0.00007 -0.00059 85 8D+1 -0.00021 -0.00323 0.00100 0.00011 0.00166 86 8D-1 0.00071 -0.00116 0.00004 -0.00034 0.00002 87 8D+2 0.00286 0.01403 -0.00261 -0.00065 0.00050 88 8D-2 -0.00752 -0.00946 -0.00038 0.00185 0.00002 89 5 Ag 1S -0.00091 0.00097 0.00020 -0.00039 -0.00001 90 2S -0.03317 -0.01784 -0.00976 -0.00467 0.00031 91 3S -0.00309 0.00170 0.00348 -0.00211 -0.00027 92 4PX 0.00163 -0.00290 -0.00050 0.00048 0.00005 93 4PY 0.00660 0.01454 0.00402 0.00014 -0.00059 94 4PZ -0.00166 -0.00163 -0.00049 -0.00001 -0.00003 95 5PX -0.00537 -0.00004 -0.00178 -0.00047 0.00006 96 5PY -0.01904 -0.02469 -0.00719 -0.00028 0.00126 97 5PZ 0.00348 0.00308 0.00088 0.00006 0.00016 98 6PX -0.00596 -0.00447 -0.00152 -0.00066 0.00000 99 6PY 0.01910 0.01450 -0.00021 -0.00052 -0.00005 100 6PZ -0.00017 -0.00023 0.00013 0.00021 -0.00003 101 7D 0 0.00334 0.01465 -0.00034 0.00012 0.00022 102 7D+1 0.00137 0.01801 0.00047 -0.00009 0.00056 103 7D-1 0.00021 -0.00474 -0.00061 -0.00035 -0.00032 104 7D+2 -0.00444 0.00541 -0.00281 -0.00149 0.00024 105 7D-2 0.00761 0.00123 -0.00088 -0.00167 0.00019 106 8D 0 0.00218 0.00450 -0.00027 0.00028 0.00005 107 8D+1 0.00036 0.00515 0.00021 -0.00004 0.00005 108 8D-1 0.00014 -0.00139 -0.00012 -0.00005 -0.00001 109 8D+2 -0.00210 0.00102 -0.00042 -0.00053 0.00001 110 8D-2 0.00369 0.00080 -0.00080 -0.00036 0.00011 111 6 Ag 1S 0.00170 0.00533 0.00063 -0.00021 -0.00010 112 2S -0.00234 0.03784 0.01093 -0.00037 -0.00212 113 3S 0.03378 0.03788 0.00799 -0.00159 -0.00032 114 4PX -0.00729 -0.00568 -0.00105 0.00123 0.00027 115 4PY 0.00071 0.00174 0.00095 -0.00042 -0.00010 116 4PZ -0.00182 -0.00015 -0.00027 0.00012 -0.00008 117 5PX 0.01611 0.01475 0.00307 -0.00266 -0.00087 118 5PY -0.00198 -0.00427 -0.00294 0.00090 0.00068 119 5PZ 0.00438 0.00226 0.00083 -0.00029 0.00018 120 6PX 0.01496 0.01422 0.00098 -0.00049 -0.00024 121 6PY 0.00664 0.00419 -0.00073 -0.00008 0.00033 122 6PZ 0.00088 0.00141 0.00018 0.00000 -0.00001 123 7D 0 -0.00244 0.01215 -0.00137 0.00139 0.00040 124 7D+1 0.00220 0.01033 0.00032 -0.00056 0.00033 125 7D-1 0.00020 -0.00760 -0.00056 0.00035 -0.00058 126 7D+2 0.00944 -0.00468 -0.00097 -0.00025 0.00016 127 7D-2 0.01353 -0.00611 -0.00092 0.00222 0.00048 128 8D 0 0.00012 0.00335 -0.00036 0.00013 0.00003 129 8D+1 0.00053 0.00320 0.00001 -0.00011 0.00001 130 8D-1 0.00021 -0.00241 -0.00010 -0.00004 -0.00003 131 8D+2 0.00255 -0.00184 -0.00042 -0.00032 0.00001 132 8D-2 0.00347 -0.00209 0.00006 0.00028 0.00002 133 7 Ag 1S -0.00323 0.00240 -0.00033 -0.00028 0.00004 134 2S -0.08810 -0.05523 -0.00380 0.00849 0.00133 135 3S -0.05522 -0.03912 -0.00657 -0.00170 0.00068 136 4PX -0.00380 -0.00657 -0.00077 0.00037 0.00028 137 4PY -0.00849 0.00170 -0.00037 -0.00104 -0.00005 138 4PZ -0.00133 -0.00068 -0.00028 -0.00005 -0.00008 139 5PX 0.01432 0.01521 0.00279 -0.00159 -0.00082 140 5PY 0.02593 0.01210 0.00074 -0.00099 -0.00016 141 5PZ 0.00407 0.00318 0.00070 -0.00023 0.00025 142 6PX 0.02226 0.02025 0.00158 -0.00068 -0.00025 143 6PY 0.00561 0.00145 0.00011 -0.00014 -0.00012 144 6PZ 0.00320 0.00250 0.00014 -0.00009 -0.00007 145 7D 0 0.00791 0.01509 0.00069 0.00028 -0.00018 146 7D+1 0.00039 -0.01792 -0.00021 -0.00010 0.00010 147 7D-1 -0.00258 -0.00477 -0.00014 0.00024 -0.00080 148 7D+2 0.01726 0.00747 -0.00072 -0.00214 -0.00002 149 7D-2 0.00044 0.00015 0.00260 0.00048 0.00003 150 8D 0 0.00380 0.00486 0.00020 0.00035 -0.00001 151 8D+1 -0.00008 -0.00538 -0.00007 -0.00002 -0.00001 152 8D-1 -0.00109 -0.00146 -0.00004 -0.00004 -0.00008 153 8D+2 0.00650 0.00282 -0.00002 -0.00002 0.00002 154 8D-2 -0.00064 -0.00050 0.00063 0.00009 0.00001 155 8 N 1S 0.00466 0.00101 -0.00034 0.00050 0.00004 156 2S -0.01069 -0.00138 0.00104 -0.00105 -0.00008 157 3S -0.01970 -0.00377 -0.00008 -0.00269 -0.00016 158 4PX -0.02162 0.00098 0.00262 -0.00165 -0.00012 159 4PY -0.00100 0.00348 -0.00025 0.00042 0.00010 160 4PZ 0.00010 -0.00109 -0.00006 0.00004 -0.00042 161 5PX -0.02117 -0.00333 0.00082 -0.00204 -0.00014 162 5PY 0.01095 0.00567 0.00026 -0.00174 -0.00026 163 5PZ 0.00165 0.00015 0.00003 -0.00025 -0.00006 164 9 C 1S -0.00290 0.00080 0.00000 0.00021 0.00004 165 2S 0.00656 -0.00130 -0.00002 -0.00053 -0.00012 166 3S 0.02365 0.00947 0.00155 -0.00219 -0.00043 167 4PX 0.00760 0.01613 -0.00023 -0.00104 -0.00014 168 4PY -0.00074 -0.01456 -0.00052 0.00068 0.00017 169 4PZ 0.00014 -0.00176 -0.00012 0.00006 -0.00030 170 5PX 0.01172 0.00699 0.00031 -0.00088 -0.00025 171 5PY -0.00907 -0.00538 -0.00099 -0.00047 0.00006 172 5PZ -0.00103 -0.00050 -0.00015 -0.00005 -0.00002 173 10 C 1S 0.00177 0.00234 -0.00006 -0.00003 -0.00001 174 2S -0.00456 -0.00410 0.00011 -0.00001 0.00003 175 3S -0.00567 -0.00477 0.00051 0.00014 -0.00002 176 4PX -0.00784 -0.01497 0.00053 0.00029 0.00006 177 4PY -0.00052 -0.00835 -0.00003 0.00001 -0.00001 178 4PZ -0.00014 -0.00037 0.00001 -0.00001 0.00008 179 5PX -0.00707 -0.00142 -0.00062 -0.00075 -0.00004 180 5PY -0.00026 -0.00213 0.00019 0.00104 0.00011 181 5PZ -0.00006 0.00001 0.00002 0.00012 -0.00003 182 11 C 1S 0.00074 0.00036 -0.00001 0.00010 0.00001 183 2S -0.00161 -0.00036 -0.00001 -0.00024 -0.00002 184 3S -0.00775 -0.00183 -0.00014 -0.00099 -0.00004 185 4PX -0.00156 -0.00039 0.00001 -0.00031 -0.00002 186 4PY -0.00403 -0.00229 -0.00013 0.00004 0.00000 187 4PZ -0.00072 -0.00003 0.00006 0.00002 0.00030 188 5PX 0.00197 0.00017 -0.00015 0.00042 0.00004 189 5PY -0.00236 -0.00463 0.00058 0.00075 0.00007 190 5PZ -0.00045 -0.00051 0.00012 0.00011 0.00012 191 12 C 1S -0.00066 -0.00011 -0.00015 0.00007 0.00002 192 2S 0.00113 0.00169 0.00027 -0.00021 -0.00004 193 3S 0.00430 0.00685 0.00226 0.00000 -0.00007 194 4PX 0.00264 0.00711 0.00093 -0.00022 -0.00007 195 4PY -0.00034 -0.00548 -0.00023 0.00003 0.00000 196 4PZ 0.00010 -0.00144 -0.00003 0.00003 0.00009 197 5PX 0.00123 0.00079 0.00169 0.00017 -0.00005 198 5PY -0.00409 -0.00263 0.00030 0.00058 0.00008 199 5PZ -0.00037 -0.00041 0.00006 0.00008 0.00018 200 13 C 1S 0.00307 0.00276 0.00033 -0.00002 -0.00003 201 2S -0.00768 -0.00494 -0.00080 0.00000 0.00008 202 3S -0.03632 -0.01772 -0.00393 0.00075 0.00042 203 4PX -0.00978 -0.01012 -0.00098 -0.00010 0.00008 204 4PY -0.01648 -0.01449 -0.00013 -0.00122 0.00005 205 4PZ -0.00186 -0.00351 -0.00011 -0.00017 -0.00034 206 5PX -0.00784 -0.00392 0.00140 0.00160 0.00020 207 5PY -0.01091 -0.00636 -0.00168 -0.00084 0.00008 208 5PZ -0.00140 -0.00163 -0.00031 -0.00011 -0.00031 209 14 H 1S 0.00019 -0.00032 0.00010 0.00010 0.00001 210 2S 0.00263 0.00008 0.00022 0.00061 0.00004 211 15 H 1S 0.00366 0.00739 -0.00040 -0.00017 -0.00003 212 2S -0.00865 -0.00163 -0.00164 0.00079 0.00025 213 16 H 1S 0.00093 0.00510 -0.00017 0.00005 0.00001 214 2S 0.00054 0.00335 -0.00043 0.00052 0.00008 215 17 H 1S 0.00190 -0.00248 -0.00018 0.00017 0.00001 216 2S 0.00624 -0.00023 -0.00001 0.00024 -0.00004 217 18 H 1S -0.00212 -0.00620 -0.00026 -0.00002 0.00002 218 2S 0.02131 0.00606 0.00177 0.00048 -0.00017 51 52 53 54 55 51 5PX 0.02437 52 5PY -0.00092 0.01005 53 5PZ -0.00247 0.00082 0.00242 54 6PX 0.01262 -0.00155 -0.00124 0.02094 55 6PY 0.00191 0.00258 0.00014 0.00480 0.00450 56 6PZ -0.00097 0.00038 0.00053 -0.00143 -0.00005 57 7D 0 0.01373 -0.02574 -0.00214 0.01113 -0.03124 58 7D+1 0.00786 -0.00107 -0.00462 0.02779 0.01111 59 7D-1 -0.00151 0.00500 0.00702 0.00606 0.00936 60 7D+2 -0.02635 -0.02441 0.00135 -0.02845 -0.02329 61 7D-2 0.02885 -0.00163 -0.00015 0.03260 0.00951 62 8D 0 0.00396 -0.00678 -0.00064 0.00339 -0.00862 63 8D+1 0.00221 -0.00029 -0.00118 0.00810 0.00327 64 8D-1 -0.00047 0.00138 0.00169 0.00167 0.00268 65 8D+2 -0.00729 -0.00669 0.00037 -0.00770 -0.00648 66 8D-2 0.00812 -0.00052 -0.00009 0.00932 0.00259 67 4 Ag 1S 0.00495 0.00140 -0.00043 -0.00074 0.00083 68 2S 0.05208 -0.00384 -0.00652 0.02695 0.00584 69 3S 0.02526 -0.00546 -0.00310 0.01633 0.00397 70 4PX -0.00837 -0.00099 0.00086 -0.00224 0.00090 71 4PY 0.00205 0.00028 -0.00023 -0.00100 -0.00063 72 4PZ 0.00070 -0.00013 -0.00029 0.00043 -0.00001 73 5PX 0.01594 -0.00070 -0.00186 0.01310 0.00210 74 5PY 0.00038 -0.00100 -0.00032 0.00164 0.00018 75 5PZ -0.00199 0.00044 0.00037 -0.00154 0.00010 76 6PX 0.01047 -0.00212 -0.00129 0.01249 0.00314 77 6PY -0.00193 0.00075 -0.00002 -0.00530 -0.00236 78 6PZ -0.00144 0.00020 -0.00028 -0.00138 -0.00032 79 7D 0 -0.02284 -0.00250 0.00752 -0.01588 0.00292 80 7D+1 -0.01670 -0.00174 -0.01839 -0.02490 -0.01197 81 7D-1 -0.00064 0.00293 0.00171 0.00827 0.00682 82 7D+2 0.04772 -0.00163 -0.00852 0.00510 0.00089 83 7D-2 -0.00066 -0.01342 -0.00017 0.00315 0.01415 84 8D 0 -0.00672 -0.00076 0.00215 -0.00449 0.00075 85 8D+1 -0.00471 -0.00050 -0.00520 -0.00720 -0.00350 86 8D-1 -0.00025 0.00083 0.00046 0.00244 0.00200 87 8D+2 0.01286 -0.00043 -0.00232 0.00091 0.00007 88 8D-2 -0.00001 -0.00373 -0.00007 0.00094 0.00385 89 5 Ag 1S 0.00233 -0.00016 -0.00028 -0.00180 -0.00179 90 2S 0.02202 0.00675 -0.00094 0.00905 0.00065 91 3S 0.00284 0.00270 -0.00039 0.00299 -0.00200 92 4PX -0.00039 0.00020 0.00014 0.00060 0.00036 93 4PY -0.00785 0.00025 0.00125 -0.00894 -0.00335 94 4PZ 0.00118 -0.00021 0.00012 0.00167 0.00044 95 5PX 0.00153 0.00027 -0.00017 0.00029 0.00084 96 5PY 0.01902 -0.00200 -0.00312 0.01349 0.00101 97 5PZ -0.00245 0.00040 -0.00021 -0.00285 -0.00057 98 6PX 0.00057 0.00075 0.00016 -0.00044 0.00035 99 6PY -0.00656 0.00148 0.00055 -0.01069 -0.00244 100 6PZ 0.00088 -0.00018 0.00003 0.00130 0.00034 101 7D 0 0.00099 0.00116 -0.00020 -0.00113 -0.00415 102 7D+1 0.00144 -0.00244 0.00143 0.01096 0.00174 103 7D-1 -0.00080 0.00148 -0.00027 -0.00551 -0.00317 104 7D+2 0.00518 -0.00057 -0.00068 0.00650 0.00340 105 7D-2 0.00331 0.00288 0.00014 -0.00197 -0.00217 106 8D 0 0.00004 0.00006 -0.00001 -0.00049 -0.00112 107 8D+1 0.00032 -0.00070 0.00049 0.00318 0.00052 108 8D-1 -0.00034 0.00035 -0.00017 -0.00164 -0.00094 109 8D+2 0.00129 -0.00005 -0.00014 0.00187 0.00100 110 8D-2 0.00133 0.00079 -0.00002 -0.00053 -0.00048 111 6 Ag 1S -0.00059 -0.00071 0.00015 -0.00167 -0.00140 112 2S -0.02473 0.00186 0.00502 -0.02329 -0.00722 113 3S -0.01971 0.00403 0.00256 -0.02079 -0.00442 114 4PX 0.00299 -0.00352 -0.00078 0.00085 -0.00145 115 4PY -0.00216 0.00108 0.00026 -0.00090 -0.00041 116 4PZ 0.00089 -0.00075 0.00019 0.00032 -0.00035 117 5PX -0.00715 0.00680 0.00184 -0.00612 0.00078 118 5PY 0.00610 -0.00138 -0.00098 0.00199 -0.00006 119 5PZ -0.00203 0.00110 -0.00023 -0.00090 0.00046 120 6PX -0.00719 0.00183 0.00073 -0.00884 -0.00143 121 6PY -0.00087 0.00002 -0.00034 -0.00238 -0.00065 122 6PZ -0.00088 0.00007 0.00022 -0.00086 -0.00032 123 7D 0 0.00283 -0.00218 -0.00080 0.00902 -0.00293 124 7D+1 0.00116 -0.00013 -0.00057 -0.01615 -0.00762 125 7D-1 0.00033 0.00107 0.00084 -0.00321 0.00207 126 7D+2 -0.00050 0.00225 0.00005 0.00237 0.00313 127 7D-2 -0.00097 -0.00023 -0.00062 0.00499 0.00015 128 8D 0 0.00102 -0.00057 -0.00023 0.00281 -0.00071 129 8D+1 0.00040 -0.00009 -0.00009 -0.00466 -0.00224 130 8D-1 0.00008 0.00039 0.00010 -0.00087 0.00067 131 8D+2 0.00024 0.00066 -0.00003 0.00102 0.00100 132 8D-2 -0.00030 -0.00018 -0.00015 0.00153 0.00002 133 7 Ag 1S 0.00049 -0.00350 -0.00031 0.00214 -0.00044 134 2S 0.01431 -0.02593 -0.00408 0.02226 -0.00561 135 3S 0.01520 -0.01210 -0.00319 0.02025 -0.00144 136 4PX 0.00279 -0.00074 -0.00070 0.00158 -0.00011 137 4PY 0.00159 -0.00098 -0.00023 0.00068 -0.00014 138 4PZ 0.00082 -0.00016 0.00025 0.00025 -0.00012 139 5PX -0.00755 0.00531 0.00203 -0.00973 -0.00053 140 5PY -0.00531 0.00142 0.00071 -0.00259 -0.00052 141 5PZ -0.00202 0.00071 -0.00039 -0.00088 0.00015 142 6PX -0.00973 0.00259 0.00088 -0.01121 -0.00195 143 6PY 0.00053 -0.00052 0.00015 0.00195 0.00027 144 6PZ -0.00088 0.00034 0.00017 -0.00092 -0.00008 145 7D 0 -0.00320 0.00183 0.00012 0.00562 -0.00036 146 7D+1 -0.00049 0.00184 -0.00023 0.01202 0.00843 147 7D-1 0.00009 -0.00068 -0.00155 0.00082 0.00226 148 7D+2 -0.00029 0.00431 -0.00004 -0.00589 -0.00311 149 7D-2 0.00026 -0.00049 0.00000 0.00601 0.00235 150 8D 0 -0.00089 0.00067 0.00004 0.00130 -0.00001 151 8D+1 -0.00016 0.00053 0.00000 0.00355 0.00246 152 8D-1 0.00001 -0.00016 -0.00058 0.00034 0.00067 153 8D+2 -0.00025 0.00088 -0.00002 -0.00190 -0.00088 154 8D-2 0.00025 -0.00012 -0.00003 0.00186 0.00074 155 8 N 1S -0.00015 -0.00050 0.00001 -0.00444 -0.00155 156 2S 0.00048 0.00099 -0.00006 0.00752 0.00205 157 3S 0.00167 0.00225 -0.00010 0.01223 0.00371 158 4PX -0.00103 0.00067 -0.00036 0.01950 0.00520 159 4PY 0.00310 -0.00133 -0.00041 -0.02702 -0.00623 160 4PZ 0.00049 0.00027 0.00050 -0.00344 0.00009 161 5PX 0.00067 0.00183 -0.00014 0.01205 0.00364 162 5PY -0.00285 0.00181 0.00053 0.00541 0.00252 163 5PZ -0.00039 0.00045 0.00022 0.00074 0.00075 164 9 C 1S 0.00049 -0.00067 -0.00019 -0.00173 -0.00119 165 2S -0.00097 0.00222 0.00046 0.00363 0.00218 166 3S -0.00608 0.00676 0.00149 0.00584 0.00436 167 4PX -0.00350 0.00007 0.00026 0.00179 -0.00123 168 4PY 0.00068 0.00070 -0.00005 0.01451 0.00273 169 4PZ 0.00023 0.00017 0.00105 0.00271 0.00180 170 5PX -0.00306 -0.00012 0.00037 0.00492 0.00181 171 5PY 0.00101 -0.00127 -0.00032 0.00829 0.00174 172 5PZ 0.00023 -0.00017 0.00009 0.00146 0.00073 173 10 C 1S -0.00063 -0.00029 0.00002 0.00115 0.00020 174 2S 0.00113 0.00023 -0.00010 -0.00147 -0.00017 175 3S 0.00040 -0.00127 -0.00023 0.00439 0.00094 176 4PX 0.00243 0.00072 -0.00010 0.00540 0.00319 177 4PY 0.00075 0.00087 0.00004 0.00737 0.00368 178 4PZ 0.00010 -0.00003 0.00056 0.00177 0.00151 179 5PX 0.00132 -0.00109 -0.00027 0.00232 0.00035 180 5PY 0.00096 -0.00031 -0.00017 -0.00376 -0.00115 181 5PZ 0.00013 -0.00010 0.00036 -0.00019 0.00022 182 11 C 1S -0.00028 -0.00009 -0.00001 0.00297 0.00131 183 2S 0.00033 0.00011 0.00000 -0.00479 -0.00219 184 3S 0.00136 0.00097 -0.00011 -0.00226 -0.00129 185 4PX 0.00071 0.00011 -0.00004 -0.00931 -0.00391 186 4PY 0.00160 -0.00049 -0.00017 -0.01113 -0.00580 187 4PZ 0.00006 -0.00019 -0.00031 -0.00120 -0.00073 188 5PX 0.00024 -0.00010 0.00001 -0.00103 -0.00029 189 5PY 0.00042 0.00041 -0.00003 -0.00121 -0.00064 190 5PZ -0.00003 0.00000 -0.00020 -0.00013 -0.00011 191 12 C 1S 0.00027 -0.00029 -0.00006 -0.00005 0.00004 192 2S -0.00083 0.00056 0.00013 0.00228 0.00045 193 3S -0.00289 0.00039 0.00017 0.00018 -0.00009 194 4PX -0.00404 -0.00030 0.00024 0.01511 0.00755 195 4PY 0.00065 0.00122 0.00012 0.01620 0.00646 196 4PZ 0.00005 0.00026 -0.00045 0.00184 0.00014 197 5PX -0.00204 0.00112 0.00020 0.00122 0.00077 198 5PY 0.00167 0.00032 -0.00017 -0.00182 -0.00065 199 5PZ 0.00020 0.00005 -0.00033 -0.00030 -0.00039 200 13 C 1S -0.00075 0.00039 0.00009 0.00595 0.00169 201 2S 0.00194 -0.00128 -0.00031 -0.00921 -0.00209 202 3S 0.01022 -0.00393 -0.00146 -0.00824 -0.00371 203 4PX 0.00514 -0.00013 -0.00045 -0.02164 -0.00881 204 4PY 0.00124 0.00163 -0.00025 0.01512 0.00211 205 4PZ 0.00034 0.00060 0.00017 0.00162 -0.00010 206 5PX 0.00118 -0.00121 -0.00044 -0.00652 -0.00274 207 5PY 0.00208 -0.00072 -0.00033 0.00682 0.00143 208 5PZ 0.00039 0.00006 0.00026 0.00069 -0.00001 209 14 H 1S -0.00038 -0.00004 0.00003 0.00403 0.00175 210 2S -0.00066 -0.00034 0.00005 0.00463 0.00215 211 15 H 1S -0.00038 -0.00063 -0.00002 -0.00555 -0.00133 212 2S 0.00299 -0.00347 -0.00072 -0.00384 -0.00209 213 16 H 1S -0.00040 -0.00062 -0.00008 -0.00567 -0.00291 214 2S 0.00049 -0.00110 -0.00019 -0.00692 -0.00342 215 17 H 1S 0.00067 0.00070 0.00006 0.00317 0.00101 216 2S -0.00082 0.00044 0.00023 0.00224 0.00107 217 18 H 1S 0.00044 0.00029 -0.00003 -0.00568 -0.00297 218 2S -0.00482 0.00147 0.00076 -0.00762 -0.00249 56 57 58 59 60 56 6PZ 0.00093 57 7D 0 -0.00146 0.75133 58 7D+1 -0.01222 0.00024 0.75097 59 7D-1 0.01712 -0.00009 -0.00020 0.75109 60 7D+2 0.00137 -0.00037 0.00110 0.00077 0.74399 61 7D-2 0.00023 0.00071 -0.00023 0.00047 -0.00246 62 8D 0 -0.00044 0.20904 -0.00061 0.00061 -0.00053 63 8D+1 -0.00345 -0.00050 0.21311 -0.00009 0.00089 64 8D-1 0.00484 0.00048 -0.00010 0.21313 0.00044 65 8D+2 0.00035 -0.00058 0.00083 0.00035 0.20904 66 8D-2 0.00006 0.00032 -0.00032 -0.00007 -0.00035 67 4 Ag 1S -0.00023 0.00030 0.00004 -0.00025 -0.00050 68 2S -0.00042 -0.00240 -0.00263 -0.00253 0.01436 69 3S -0.00055 -0.03545 -0.01416 0.00308 0.05549 70 4PX 0.00035 -0.00772 -0.00539 -0.00021 0.01779 71 4PY 0.00023 0.00021 0.00048 0.00128 -0.00298 72 4PZ 0.00052 0.00264 -0.00664 -0.00005 -0.00289 73 5PX -0.00153 0.02177 0.01631 -0.00051 -0.04900 74 5PY -0.00021 -0.00264 -0.00180 -0.00278 0.00006 75 5PZ -0.00026 -0.00754 0.01852 0.00146 0.00849 76 6PX -0.00107 0.00821 0.02173 0.00577 -0.00141 77 6PY 0.00037 0.00698 -0.01212 -0.00570 -0.00159 78 6PZ -0.00026 -0.00017 0.00424 -0.00255 0.00244 79 7D 0 0.00077 -0.00922 -0.00900 0.00025 0.00750 80 7D+1 -0.00475 -0.00905 0.02218 -0.00030 0.00889 81 7D-1 -0.00236 -0.00015 0.00001 -0.00590 -0.00068 82 7D+2 -0.00268 0.00752 0.00865 0.00039 -0.02531 83 7D-2 -0.00102 0.00190 0.00045 -0.00435 0.00006 84 8D 0 0.00017 -0.00051 -0.00040 0.00020 -0.00045 85 8D+1 -0.00127 -0.00049 0.00067 -0.00047 0.00042 86 8D-1 -0.00061 -0.00026 0.00048 -0.00067 -0.00042 87 8D+2 -0.00071 0.00059 0.00033 0.00035 -0.00314 88 8D-2 -0.00030 0.00149 -0.00018 -0.00049 0.00170 89 5 Ag 1S 0.00001 -0.00056 -0.00001 0.00031 -0.00074 90 2S 0.00015 0.00356 0.00322 0.00171 -0.01806 91 3S 0.00024 0.01759 -0.01715 -0.00359 -0.00993 92 4PX 0.00016 0.00031 -0.00014 -0.00013 0.00162 93 4PY 0.00075 -0.00126 -0.00122 -0.00005 0.00301 94 4PZ -0.00008 0.00042 -0.00049 0.00036 -0.00031 95 5PX -0.00032 0.00025 0.00459 0.00028 -0.00248 96 5PY -0.00087 0.00391 0.00001 0.00060 -0.00382 97 5PZ 0.00021 -0.00009 -0.00137 0.00106 -0.00015 98 6PX 0.00007 -0.00322 0.00027 -0.00027 -0.00106 99 6PY 0.00081 -0.00686 -0.02096 -0.00449 -0.00829 100 6PZ 0.00019 -0.00074 -0.00261 0.00299 0.00021 101 7D 0 -0.00028 -0.00015 0.00022 0.00007 0.00171 102 7D+1 0.00328 -0.00059 0.00185 -0.00220 -0.00014 103 7D-1 -0.00239 0.00064 -0.00189 -0.00040 -0.00086 104 7D+2 -0.00007 0.00077 0.00110 0.00026 -0.00212 105 7D-2 -0.00023 -0.00185 -0.00021 0.00061 0.00012 106 8D 0 -0.00008 0.00034 0.00046 -0.00002 0.00053 107 8D+1 0.00088 -0.00033 0.00149 -0.00119 0.00022 108 8D-1 -0.00067 0.00029 -0.00096 0.00017 -0.00043 109 8D+2 -0.00001 0.00016 -0.00004 0.00014 -0.00097 110 8D-2 -0.00006 -0.00095 0.00045 -0.00003 -0.00007 111 6 Ag 1S 0.00013 -0.00136 -0.00017 -0.00001 0.00033 112 2S 0.00144 -0.00281 -0.00323 -0.00021 0.01198 113 3S 0.00166 0.01401 -0.01075 0.00820 -0.00288 114 4PX -0.00012 0.00138 0.00025 -0.00061 0.00224 115 4PY 0.00004 -0.00132 -0.00043 0.00035 0.00017 116 4PZ -0.00002 0.00040 -0.00032 0.00060 0.00024 117 5PX 0.00075 -0.00245 0.00141 0.00061 -0.00241 118 5PY -0.00004 0.00192 -0.00031 0.00137 -0.00214 119 5PZ 0.00021 -0.00082 0.00052 -0.00090 -0.00015 120 6PX 0.00057 -0.00493 -0.01369 -0.00157 -0.00270 121 6PY 0.00026 0.00405 -0.00743 0.00304 -0.00301 122 6PZ 0.00005 0.00110 -0.00110 0.00001 -0.00044 123 7D 0 0.00087 0.00110 0.00058 -0.00084 0.00012 124 7D+1 0.00095 -0.00057 0.00060 -0.00143 -0.00076 125 7D-1 -0.00018 0.00080 -0.00135 0.00220 0.00008 126 7D+2 -0.00032 -0.00012 0.00040 -0.00007 -0.00060 127 7D-2 0.00057 0.00035 0.00049 -0.00082 -0.00003 128 8D 0 0.00023 0.00030 0.00037 -0.00009 -0.00057 129 8D+1 0.00027 -0.00010 0.00031 -0.00020 -0.00006 130 8D-1 -0.00005 0.00001 -0.00014 0.00049 -0.00011 131 8D+2 -0.00010 -0.00009 0.00002 -0.00007 -0.00091 132 8D-2 0.00016 0.00004 0.00010 -0.00002 0.00024 133 7 Ag 1S -0.00022 -0.00031 -0.00034 0.00000 0.00099 134 2S -0.00319 0.00791 -0.00040 -0.00258 0.01726 135 3S -0.00250 0.01508 0.01802 -0.00466 0.00751 136 4PX -0.00014 0.00069 0.00021 -0.00014 -0.00072 137 4PY -0.00009 -0.00028 -0.00010 -0.00024 0.00214 138 4PZ -0.00007 0.00018 0.00010 0.00080 0.00002 139 5PX 0.00088 -0.00320 0.00048 0.00009 -0.00028 140 5PY 0.00034 -0.00183 0.00185 0.00070 -0.00431 141 5PZ 0.00017 -0.00012 -0.00023 0.00155 0.00005 142 6PX 0.00092 0.00562 -0.01217 0.00068 -0.00595 143 6PY -0.00008 0.00036 0.00852 -0.00216 0.00314 144 6PZ 0.00031 -0.00083 -0.00037 0.00584 0.00050 145 7D 0 0.00084 -0.00026 0.00003 0.00070 -0.00276 146 7D+1 -0.00035 -0.00003 -0.00183 -0.00003 -0.00055 147 7D-1 -0.00585 0.00071 0.00003 0.00330 0.00111 148 7D+2 -0.00051 -0.00276 0.00055 0.00112 -0.00710 149 7D-2 -0.00152 -0.00012 -0.00011 -0.00011 0.00105 150 8D 0 0.00030 0.00040 -0.00019 0.00030 -0.00028 151 8D+1 -0.00009 -0.00003 -0.00044 0.00003 -0.00013 152 8D-1 -0.00164 0.00033 0.00000 0.00228 0.00036 153 8D+2 -0.00011 -0.00092 0.00014 0.00042 -0.00256 154 8D-2 -0.00045 -0.00032 -0.00006 0.00001 0.00024 155 8 N 1S 0.00032 -0.00028 0.00021 -0.00002 0.00103 156 2S -0.00061 0.00021 -0.00063 0.00006 -0.00234 157 3S -0.00089 0.00228 0.00042 0.00028 -0.00538 158 4PX -0.00131 0.00213 -0.00105 -0.00007 -0.00404 159 4PY 0.00154 0.00028 -0.00024 -0.00017 0.00125 160 4PZ -0.00160 0.00004 0.00094 0.00061 0.00034 161 5PX -0.00084 -0.00048 -0.00203 0.00026 -0.00661 162 5PY -0.00009 -0.00139 0.00026 0.00073 -0.01245 163 5PZ -0.00075 -0.00023 0.00276 0.00107 -0.00126 164 9 C 1S 0.00011 0.00039 -0.00005 -0.00008 0.00039 165 2S -0.00007 -0.00126 0.00012 0.00024 -0.00105 166 3S 0.00016 -0.00233 -0.00008 0.00086 -0.00979 167 4PX -0.00041 -0.00135 0.00016 0.00029 -0.00187 168 4PY -0.00006 0.00008 0.00026 -0.00033 0.00067 169 4PZ -0.00345 0.00021 0.00067 0.00173 0.00003 170 5PX -0.00014 -0.00191 0.00061 0.00062 -0.00998 171 5PY -0.00045 -0.00047 -0.00015 0.00043 -0.01217 172 5PZ -0.00120 -0.00006 0.00045 0.00169 -0.00124 173 10 C 1S -0.00003 -0.00019 0.00005 0.00002 0.00004 174 2S 0.00001 0.00065 0.00001 -0.00006 -0.00032 175 3S -0.00026 -0.00171 -0.00099 0.00030 -0.00079 176 4PX 0.00003 0.00101 -0.00025 -0.00014 0.00010 177 4PY -0.00036 -0.00001 0.00007 -0.00003 0.00000 178 4PZ -0.00263 0.00005 -0.00039 0.00019 -0.00012 179 5PX -0.00027 0.00057 0.00033 -0.00004 -0.00537 180 5PY 0.00028 0.00106 -0.00055 -0.00054 0.01052 181 5PZ -0.00089 0.00013 -0.00017 -0.00033 0.00119 182 11 C 1S -0.00005 -0.00005 0.00001 -0.00001 0.00036 183 2S 0.00008 -0.00009 0.00006 0.00006 -0.00058 184 3S -0.00002 0.00117 -0.00120 -0.00005 -0.00660 185 4PX 0.00025 0.00021 0.00001 0.00004 -0.00115 186 4PY 0.00093 0.00060 0.00017 0.00016 -0.00062 187 4PZ 0.00004 -0.00008 -0.00082 -0.00169 -0.00009 188 5PX 0.00010 0.00261 0.00087 -0.00022 -0.00159 189 5PY 0.00017 -0.00046 -0.00123 0.00015 0.00553 190 5PZ 0.00005 -0.00010 -0.00118 -0.00063 0.00072 191 12 C 1S 0.00005 0.00018 0.00007 -0.00002 -0.00007 192 2S -0.00019 0.00014 -0.00003 0.00003 -0.00090 193 3S -0.00016 -0.00481 -0.00089 0.00035 0.00800 194 4PX -0.00119 -0.00070 -0.00029 0.00006 0.00052 195 4PY -0.00098 -0.00022 -0.00004 0.00003 0.00017 196 4PZ 0.00185 -0.00005 0.00028 -0.00022 0.00008 197 5PX -0.00007 -0.00334 -0.00190 0.00042 0.00696 198 5PY 0.00000 0.00172 -0.00225 -0.00063 0.00428 199 5PZ 0.00083 0.00001 0.00127 -0.00075 0.00078 200 13 C 1S -0.00026 -0.00051 -0.00008 0.00003 0.00068 201 2S 0.00034 -0.00003 0.00027 0.00008 -0.00038 202 3S 0.00004 0.01141 0.00066 -0.00148 -0.00782 203 4PX 0.00146 0.00148 0.00031 -0.00004 -0.00254 204 4PY -0.00073 0.00136 0.00001 -0.00012 -0.00612 205 4PZ 0.00131 0.00031 0.00155 0.00196 -0.00072 206 5PX 0.00018 -0.00037 -0.00084 0.00005 0.01013 207 5PY -0.00061 0.00378 0.00376 0.00059 -0.01341 208 5PZ 0.00065 0.00069 -0.00102 0.00178 -0.00190 209 14 H 1S -0.00016 -0.00006 -0.00005 -0.00002 0.00044 210 2S -0.00015 0.00125 0.00045 -0.00019 0.00113 211 15 H 1S 0.00007 -0.00049 0.00012 0.00003 0.00038 212 2S -0.00021 0.00062 -0.00013 -0.00006 0.00050 213 16 H 1S 0.00035 -0.00004 0.00010 0.00000 0.00008 214 2S 0.00038 0.00088 0.00003 -0.00038 0.00416 215 17 H 1S -0.00006 -0.00001 0.00004 -0.00003 0.00047 216 2S 0.00000 -0.00141 0.00050 0.00032 0.00106 217 18 H 1S 0.00055 0.00105 0.00027 -0.00001 -0.00177 218 2S 0.00093 -0.00675 -0.00203 0.00003 0.01035 61 62 63 64 65 61 7D-2 0.74001 62 8D 0 0.00056 0.05829 63 8D+1 -0.00033 -0.00033 0.06057 64 8D-1 -0.00011 0.00031 -0.00003 0.06055 65 8D+2 -0.00071 -0.00028 0.00040 0.00016 0.05884 66 8D-2 0.20683 0.00020 -0.00016 -0.00009 -0.00012 67 4 Ag 1S 0.00162 -0.00068 -0.00044 -0.00013 0.00187 68 2S 0.01723 -0.00049 -0.00041 -0.00076 0.00314 69 3S 0.02533 -0.00919 -0.00375 0.00086 0.01518 70 4PX -0.00118 -0.00153 -0.00100 0.00002 0.00301 71 4PY -0.00840 0.00013 0.00012 0.00033 -0.00079 72 4PZ 0.00013 0.00058 -0.00166 0.00003 -0.00052 73 5PX -0.00098 0.00654 0.00466 -0.00019 -0.01368 74 5PY 0.01282 -0.00083 -0.00053 -0.00079 0.00004 75 5PZ -0.00032 -0.00217 0.00527 0.00039 0.00238 76 6PX 0.00261 0.00231 0.00629 0.00170 -0.00003 77 6PY -0.01422 0.00188 -0.00356 -0.00167 -0.00066 78 6PZ -0.00110 0.00000 0.00112 -0.00067 0.00065 79 7D 0 -0.00190 -0.00054 -0.00047 0.00030 0.00053 80 7D+1 -0.00057 -0.00050 0.00077 -0.00054 0.00050 81 7D-1 -0.00445 -0.00016 0.00045 -0.00071 -0.00042 82 7D+2 -0.00013 -0.00033 0.00040 0.00035 -0.00342 83 7D-2 0.02829 0.00136 0.00005 -0.00063 0.00067 84 8D 0 -0.00128 0.00042 0.00047 0.00012 -0.00053 85 8D+1 -0.00003 0.00044 -0.00139 -0.00026 -0.00044 86 8D-1 -0.00065 -0.00011 0.00026 0.00009 -0.00018 87 8D+2 -0.00115 -0.00049 -0.00048 0.00017 0.00016 88 8D-2 0.00571 0.00067 -0.00008 0.00003 0.00065 89 5 Ag 1S 0.00068 -0.00047 -0.00019 0.00013 0.00002 90 2S 0.00678 0.00199 0.00118 0.00024 -0.00584 91 3S -0.00291 0.00507 -0.00504 -0.00121 -0.00299 92 4PX -0.00122 0.00035 0.00011 -0.00009 0.00027 93 4PY 0.00109 -0.00054 -0.00040 0.00006 0.00105 94 4PZ -0.00003 0.00009 -0.00002 0.00006 -0.00010 95 5PX 0.00386 -0.00006 0.00125 0.00015 -0.00062 96 5PY 0.00118 0.00122 0.00001 0.00011 -0.00125 97 5PZ 0.00059 0.00000 -0.00052 0.00033 -0.00003 98 6PX 0.00050 -0.00077 0.00011 -0.00009 -0.00043 99 6PY -0.01130 -0.00213 -0.00613 -0.00126 -0.00253 100 6PZ 0.00100 -0.00023 -0.00070 0.00082 0.00009 101 7D 0 -0.00203 0.00032 0.00011 0.00002 0.00066 102 7D+1 -0.00007 -0.00061 0.00138 -0.00117 0.00016 103 7D-1 -0.00025 0.00041 -0.00102 0.00018 -0.00043 104 7D+2 0.00579 -0.00017 0.00024 0.00012 -0.00138 105 7D-2 -0.00449 -0.00028 0.00035 0.00010 0.00033 106 8D 0 0.00011 0.00018 0.00015 0.00000 0.00022 107 8D+1 -0.00027 -0.00022 0.00068 -0.00050 0.00011 108 8D-1 0.00021 0.00016 -0.00044 0.00012 -0.00018 109 8D+2 0.00144 -0.00004 -0.00002 0.00005 -0.00051 110 8D-2 -0.00209 -0.00023 0.00023 -0.00002 0.00008 111 6 Ag 1S -0.00019 -0.00040 -0.00005 -0.00007 0.00024 112 2S 0.01018 0.00006 -0.00084 -0.00020 0.00363 113 3S -0.00691 0.00392 -0.00335 0.00253 -0.00087 114 4PX 0.00130 0.00029 0.00000 -0.00009 0.00062 115 4PY -0.00170 -0.00011 -0.00008 -0.00004 0.00037 116 4PZ 0.00046 0.00003 -0.00001 0.00004 0.00001 117 5PX -0.00022 -0.00082 0.00045 0.00014 -0.00084 118 5PY -0.00012 0.00054 -0.00011 0.00047 -0.00071 119 5PZ -0.00064 -0.00023 0.00008 -0.00013 -0.00004 120 6PX -0.00917 -0.00155 -0.00400 -0.00041 -0.00088 121 6PY -0.00363 0.00105 -0.00220 0.00095 -0.00095 122 6PZ 0.00019 0.00031 -0.00032 0.00000 -0.00012 123 7D 0 0.00038 0.00029 0.00010 0.00000 -0.00021 124 7D+1 -0.00062 -0.00034 0.00028 -0.00014 -0.00005 125 7D-1 0.00058 0.00004 -0.00017 0.00048 -0.00002 126 7D+2 -0.00186 -0.00047 0.00001 0.00006 -0.00093 127 7D-2 0.00001 -0.00070 -0.00003 -0.00006 0.00011 128 8D 0 -0.00061 0.00008 0.00010 0.00003 -0.00023 129 8D+1 -0.00001 -0.00009 0.00013 0.00000 0.00003 130 8D-1 0.00004 -0.00004 0.00000 0.00013 -0.00004 131 8D+2 -0.00027 -0.00014 -0.00002 0.00000 -0.00049 132 8D-2 0.00014 -0.00020 -0.00001 0.00003 0.00012 133 7 Ag 1S 0.00010 -0.00056 -0.00005 0.00010 -0.00023 134 2S -0.00044 0.00380 0.00008 -0.00109 0.00650 135 3S -0.00017 0.00486 0.00541 -0.00143 0.00284 136 4PX -0.00260 0.00020 0.00007 -0.00004 -0.00002 137 4PY 0.00048 -0.00035 -0.00002 0.00004 0.00002 138 4PZ 0.00003 0.00001 -0.00001 0.00008 -0.00002 139 5PX -0.00027 -0.00089 0.00016 0.00001 -0.00025 140 5PY -0.00049 -0.00067 0.00053 0.00016 -0.00088 141 5PZ 0.00000 -0.00004 0.00000 0.00058 0.00003 142 6PX -0.00599 0.00130 -0.00360 0.00029 -0.00192 143 6PY 0.00234 0.00001 0.00249 -0.00064 0.00089 144 6PZ -0.00152 -0.00030 -0.00009 0.00163 0.00011 145 7D 0 0.00012 0.00040 0.00003 0.00033 -0.00092 146 7D+1 -0.00010 0.00019 -0.00044 0.00000 -0.00014 147 7D-1 0.00011 0.00030 -0.00003 0.00228 0.00042 148 7D+2 -0.00105 -0.00028 0.00013 0.00036 -0.00256 149 7D-2 -0.00041 -0.00004 -0.00014 -0.00006 0.00046 150 8D 0 0.00004 0.00024 -0.00005 0.00013 -0.00015 151 8D+1 -0.00014 0.00005 -0.00013 0.00000 -0.00004 152 8D-1 0.00006 0.00013 0.00000 0.00106 0.00014 153 8D+2 -0.00046 -0.00015 0.00003 0.00014 -0.00092 154 8D-2 -0.00116 -0.00008 -0.00004 0.00000 0.00011 155 8 N 1S 0.00201 -0.00023 0.00009 0.00000 0.00033 156 2S -0.00494 0.00029 -0.00023 0.00000 -0.00064 157 3S -0.00614 0.00106 0.00006 0.00005 -0.00151 158 4PX -0.01086 0.00123 -0.00045 -0.00011 -0.00090 159 4PY -0.00110 -0.00017 -0.00008 0.00009 -0.00136 160 4PZ -0.00020 0.00002 0.00020 0.00025 -0.00006 161 5PX -0.00361 0.00020 -0.00064 0.00004 -0.00182 162 5PY 0.00667 -0.00040 0.00006 0.00016 -0.00313 163 5PZ 0.00081 -0.00005 0.00077 0.00035 -0.00027 164 9 C 1S -0.00089 0.00015 -0.00002 -0.00003 0.00011 165 2S 0.00239 -0.00040 0.00005 0.00007 -0.00015 166 3S 0.00638 -0.00074 -0.00004 0.00022 -0.00222 167 4PX 0.00248 -0.00053 0.00006 0.00007 0.00023 168 4PY 0.00247 0.00020 0.00012 -0.00017 0.00119 169 4PZ 0.00044 0.00007 0.00019 0.00036 0.00017 170 5PX 0.00704 -0.00064 0.00015 0.00014 -0.00252 171 5PY 0.00515 0.00002 -0.00005 0.00007 -0.00305 172 5PZ 0.00077 0.00000 0.00018 0.00048 -0.00028 173 10 C 1S 0.00055 -0.00010 0.00002 0.00001 0.00004 174 2S -0.00147 0.00028 0.00000 -0.00002 -0.00021 175 3S -0.00341 -0.00035 -0.00031 0.00006 -0.00030 176 4PX -0.00311 0.00045 -0.00010 -0.00004 -0.00045 177 4PY 0.00001 0.00015 0.00002 -0.00001 0.00010 178 4PZ 0.00010 0.00000 -0.00010 -0.00007 -0.00002 179 5PX 0.00237 0.00018 0.00009 -0.00003 -0.00154 180 5PY -0.00576 0.00025 -0.00015 -0.00011 0.00270 181 5PZ -0.00073 0.00001 -0.00007 -0.00018 0.00029 182 11 C 1S 0.00005 0.00002 -0.00001 -0.00001 0.00006 183 2S -0.00024 -0.00008 0.00003 0.00003 -0.00014 184 3S -0.00053 0.00038 -0.00034 0.00000 -0.00188 185 4PX -0.00021 -0.00003 0.00001 0.00003 -0.00024 186 4PY -0.00011 0.00001 0.00006 0.00009 -0.00037 187 4PZ -0.00012 -0.00006 -0.00024 -0.00050 -0.00007 188 5PX 0.00290 0.00072 0.00025 -0.00007 -0.00043 189 5PY -0.00633 -0.00007 -0.00036 0.00006 0.00143 190 5PZ -0.00083 -0.00002 -0.00033 -0.00016 0.00018 191 12 C 1S 0.00030 0.00001 0.00002 0.00002 -0.00028 192 2S -0.00016 0.00011 -0.00001 -0.00003 0.00018 193 3S -0.00998 -0.00136 -0.00028 0.00006 0.00269 194 4PX -0.00181 -0.00018 -0.00010 -0.00007 0.00096 195 4PY 0.00016 0.00035 -0.00002 -0.00004 0.00007 196 4PZ -0.00005 0.00005 0.00000 -0.00007 0.00000 197 5PX -0.00935 -0.00091 -0.00056 0.00012 0.00206 198 5PY -0.00547 0.00056 -0.00065 -0.00017 0.00099 199 5PZ -0.00088 0.00001 0.00036 -0.00019 0.00018 200 13 C 1S -0.00017 -0.00008 -0.00006 -0.00001 0.00027 201 2S 0.00013 -0.00013 0.00012 0.00005 -0.00032 202 3S 0.00221 0.00329 0.00025 -0.00037 -0.00300 203 4PX 0.00034 0.00035 0.00011 0.00012 -0.00199 204 4PY -0.00130 0.00080 0.00003 -0.00012 -0.00082 205 4PZ -0.00008 0.00018 0.00030 0.00051 -0.00008 206 5PX -0.01515 -0.00011 -0.00024 0.00005 0.00267 207 5PY 0.00569 0.00123 0.00110 0.00014 -0.00349 208 5PZ 0.00088 0.00023 -0.00038 0.00044 -0.00050 209 14 H 1S -0.00034 0.00002 -0.00002 -0.00001 0.00011 210 2S 0.00104 0.00037 0.00012 -0.00007 0.00035 211 15 H 1S 0.00116 -0.00029 0.00004 0.00005 -0.00011 212 2S 0.00230 0.00014 -0.00002 0.00000 -0.00006 213 16 H 1S 0.00065 -0.00010 0.00004 0.00000 0.00010 214 2S 0.00002 0.00010 0.00002 -0.00009 0.00116 215 17 H 1S 0.00055 0.00016 0.00001 -0.00002 0.00006 216 2S 0.00231 -0.00034 0.00014 0.00009 0.00025 217 18 H 1S 0.00060 0.00027 0.00011 0.00002 -0.00047 218 2S 0.00293 -0.00214 -0.00057 0.00003 0.00303 66 67 68 69 70 66 8D-2 0.05787 67 4 Ag 1S 0.00028 0.98828 68 2S 0.00649 -0.00695 0.26886 69 3S 0.00774 0.00571 0.12657 0.09605 70 4PX -0.00027 -0.00041 -0.00458 -0.00356 1.00178 71 4PY -0.00186 0.00122 0.01854 0.01167 -0.00038 72 4PZ 0.00002 -0.00006 -0.00124 -0.00022 -0.00034 73 5PX -0.00017 0.00405 0.02512 0.01548 -0.00628 74 5PY 0.00352 0.00792 -0.00763 -0.00857 0.00110 75 5PZ -0.00010 -0.00121 -0.00246 -0.00160 0.00111 76 6PX 0.00074 0.00209 0.02350 0.01346 -0.00054 77 6PY -0.00389 -0.00200 -0.00390 -0.00895 -0.00096 78 6PZ -0.00031 0.00031 -0.00421 -0.00128 0.00001 79 7D 0 -0.00117 -0.00146 0.02142 0.09185 0.00092 80 7D+1 0.00020 -0.00046 0.00052 0.01094 0.00030 81 7D-1 -0.00048 -0.00020 0.00300 0.01789 0.00020 82 7D+2 -0.00181 0.00058 0.00486 0.00838 -0.00208 83 7D-2 0.00564 0.00026 0.00792 0.02687 -0.00025 84 8D 0 -0.00056 0.00236 0.00282 0.02327 -0.00017 85 8D+1 0.00010 0.00019 -0.00011 0.00291 -0.00014 86 8D-1 0.00004 0.00039 0.00044 0.00484 0.00008 87 8D+2 -0.00081 0.00078 0.00002 0.00163 0.00047 88 8D-2 0.00096 0.00002 0.00238 0.00774 -0.00022 89 5 Ag 1S -0.00031 0.00104 0.00142 -0.00091 -0.00014 90 2S 0.00325 0.00192 0.11260 0.02798 -0.00727 91 3S -0.00033 -0.00154 0.01018 -0.01505 0.00139 92 4PX 0.00007 0.00026 0.01038 0.00192 -0.00019 93 4PY -0.00014 -0.00122 -0.03423 -0.01580 0.00032 94 4PZ 0.00004 0.00015 0.00353 0.00214 -0.00017 95 5PX 0.00082 -0.00082 -0.00723 0.00097 -0.00104 96 5PY 0.00088 0.00800 0.06994 0.03347 -0.00129 97 5PZ 0.00008 -0.00074 -0.00737 -0.00443 0.00029 98 6PX 0.00018 0.00079 0.00532 0.00535 -0.00097 99 6PY -0.00333 -0.00542 -0.01961 -0.01798 -0.00172 100 6PZ 0.00028 0.00031 0.00312 0.00224 0.00040 101 7D 0 -0.00054 0.00038 -0.01020 -0.04804 0.00486 102 7D+1 -0.00047 -0.00015 -0.00022 0.01399 -0.00012 103 7D-1 0.00028 -0.00024 -0.00375 -0.00500 0.00189 104 7D+2 0.00139 -0.00096 -0.02629 -0.05297 0.01388 105 7D-2 -0.00161 0.00190 -0.00301 -0.04249 0.00408 106 8D 0 0.00001 -0.00097 -0.00394 -0.01312 0.00095 107 8D+1 -0.00020 0.00016 -0.00028 0.00392 0.00006 108 8D-1 0.00015 -0.00033 -0.00120 -0.00118 0.00036 109 8D+2 0.00034 -0.00153 -0.00734 -0.01456 0.00276 110 8D-2 -0.00070 -0.00181 0.00100 -0.01098 0.00045 111 6 Ag 1S 0.00004 0.00129 -0.00392 0.00037 0.00025 112 2S 0.00275 -0.00391 -0.09940 -0.06316 0.00105 113 3S -0.00227 0.00037 -0.06317 -0.04024 0.00415 114 4PX 0.00007 0.00025 0.00105 0.00414 -0.00009 115 4PY -0.00015 0.00028 -0.00808 0.00168 0.00069 116 4PZ 0.00003 0.00003 0.00128 0.00051 -0.00024 117 5PX -0.00014 -0.00038 -0.00912 -0.01124 0.00100 118 5PY 0.00007 0.00286 0.02382 0.00998 -0.00122 119 5PZ -0.00018 -0.00029 -0.00410 -0.00285 0.00059 120 6PX -0.00276 -0.00386 -0.02119 -0.01690 -0.00042 121 6PY -0.00104 -0.00047 0.00222 -0.00008 -0.00051 122 6PZ 0.00005 -0.00028 -0.00328 -0.00251 0.00006 123 7D 0 0.00003 -0.00022 0.00820 0.01530 -0.00081 124 7D+1 -0.00016 0.00037 0.00092 -0.01782 0.00005 125 7D-1 0.00002 0.00006 0.00292 0.00440 -0.00026 126 7D+2 -0.00011 0.00110 0.01471 0.00884 -0.00037 127 7D-2 0.00002 0.00000 -0.00471 -0.00418 0.00264 128 8D 0 -0.00018 -0.00041 0.00405 0.00499 -0.00011 129 8D+1 -0.00001 0.00007 0.00020 -0.00529 0.00002 130 8D-1 -0.00002 -0.00008 0.00130 0.00141 -0.00005 131 8D+2 0.00006 -0.00012 0.00645 0.00376 -0.00030 132 8D-2 0.00005 -0.00011 -0.00125 -0.00086 0.00062 133 7 Ag 1S 0.00005 0.00132 0.00184 0.00459 -0.00047 134 2S 0.00065 0.00170 -0.00237 0.03377 -0.00729 135 3S 0.00050 0.00533 0.03780 0.03786 -0.00568 136 4PX -0.00063 0.00063 0.01093 0.00799 -0.00105 137 4PY 0.00009 0.00021 0.00037 0.00158 -0.00123 138 4PZ 0.00001 0.00010 0.00211 0.00031 -0.00027 139 5PX -0.00025 -0.00060 -0.02473 -0.01971 0.00299 140 5PY -0.00012 0.00071 -0.00186 -0.00402 0.00352 141 5PZ -0.00003 -0.00015 -0.00500 -0.00255 0.00078 142 6PX -0.00186 -0.00167 -0.02329 -0.02079 0.00085 143 6PY 0.00074 0.00140 0.00722 0.00441 0.00145 144 6PZ -0.00045 -0.00013 -0.00144 -0.00166 0.00012 145 7D 0 0.00032 -0.00136 -0.00281 0.01400 0.00138 146 7D+1 -0.00006 0.00016 0.00322 0.01078 -0.00025 147 7D-1 -0.00001 -0.00001 -0.00020 0.00822 -0.00061 148 7D+2 -0.00024 0.00033 0.01199 -0.00288 0.00224 149 7D-2 -0.00116 0.00019 -0.01018 0.00690 -0.00129 150 8D 0 0.00008 -0.00040 0.00006 0.00392 0.00029 151 8D+1 -0.00004 0.00005 0.00084 0.00336 0.00000 152 8D-1 0.00000 -0.00008 -0.00020 0.00254 -0.00009 153 8D+2 -0.00011 0.00024 0.00363 -0.00087 0.00062 154 8D-2 -0.00063 -0.00004 -0.00275 0.00227 -0.00007 155 8 N 1S 0.00087 -0.00014 -0.00107 0.00132 0.00076 156 2S -0.00193 0.00033 0.00221 -0.00228 -0.00180 157 3S -0.00237 -0.00043 0.00532 -0.00237 -0.00281 158 4PX -0.00399 0.00019 0.00315 -0.00615 -0.00396 159 4PY -0.00050 0.00014 0.00032 -0.00812 -0.00013 160 4PZ -0.00010 0.00003 -0.00013 -0.00442 0.00000 161 5PX -0.00149 0.00089 0.00299 -0.00300 -0.00342 162 5PY 0.00185 -0.00030 -0.00566 -0.00473 0.00090 163 5PZ 0.00022 -0.00005 -0.00101 -0.00224 0.00014 164 9 C 1S -0.00030 0.00004 0.00093 -0.00045 -0.00038 165 2S 0.00070 -0.00017 -0.00248 0.00066 0.00095 166 3S 0.00176 -0.00072 -0.01201 -0.00894 0.00250 167 4PX 0.00123 -0.00013 -0.00234 -0.00598 0.00115 168 4PY 0.00069 0.00005 0.00227 0.01398 0.00014 169 4PZ 0.00010 0.00005 0.00068 -0.00007 0.00002 170 5PX 0.00200 0.00024 -0.00357 -0.00291 0.00076 171 5PY 0.00149 0.00073 0.00014 0.00300 -0.00126 172 5PZ 0.00021 0.00006 0.00045 -0.00014 -0.00018 173 10 C 1S 0.00030 0.00007 -0.00035 -0.00163 0.00025 174 2S -0.00062 -0.00009 0.00131 0.00202 -0.00066 175 3S -0.00123 0.00070 0.00152 0.00316 -0.00117 176 4PX -0.00135 0.00016 0.00212 0.00579 -0.00132 177 4PY -0.00012 -0.00002 0.00020 0.00202 -0.00005 178 4PZ -0.00001 0.00002 0.00013 -0.00016 -0.00001 179 5PX 0.00065 0.00046 0.00376 0.00137 -0.00109 180 5PY -0.00163 -0.00019 0.00172 0.00127 0.00033 181 5PZ -0.00021 0.00001 0.00031 0.00027 0.00004 182 11 C 1S 0.00005 0.00004 -0.00014 -0.00112 0.00009 183 2S -0.00010 -0.00008 0.00036 0.00159 -0.00016 184 3S -0.00022 0.00043 0.00243 0.00094 -0.00138 185 4PX -0.00007 -0.00007 0.00033 0.00233 -0.00021 186 4PY -0.00005 0.00008 0.00188 0.00579 -0.00053 187 4PZ -0.00004 0.00000 -0.00018 0.00124 -0.00006 188 5PX 0.00088 -0.00040 0.00005 0.00047 0.00016 189 5PY -0.00189 0.00008 -0.00071 0.00215 -0.00017 190 5PZ -0.00025 -0.00002 -0.00041 0.00033 -0.00002 191 12 C 1S 0.00012 0.00013 0.00053 -0.00065 -0.00002 192 2S -0.00011 -0.00033 -0.00111 0.00011 0.00004 193 3S -0.00289 0.00090 -0.00111 -0.00353 0.00017 194 4PX -0.00040 0.00006 -0.00185 -0.00712 -0.00006 195 4PY -0.00009 -0.00005 0.00040 -0.00102 0.00001 196 4PZ -0.00003 -0.00001 0.00009 0.00074 0.00002 197 5PX -0.00278 0.00049 -0.00283 -0.00228 0.00010 198 5PY -0.00164 0.00031 0.00287 0.00082 -0.00079 199 5PZ -0.00026 0.00006 0.00045 0.00058 -0.00010 200 13 C 1S -0.00017 -0.00007 -0.00139 -0.00222 0.00031 201 2S 0.00029 0.00035 0.00348 0.00284 -0.00080 202 3S 0.00097 0.00021 0.01627 0.01161 -0.00407 203 4PX -0.00001 0.00017 0.00441 0.00643 -0.00096 204 4PY -0.00036 0.00019 0.00609 0.01262 -0.00229 205 4PZ -0.00003 0.00005 0.00122 0.00125 -0.00030 206 5PX -0.00422 0.00096 0.00302 0.00222 -0.00079 207 5PY 0.00174 -0.00063 0.00227 0.00402 -0.00097 208 5PZ 0.00027 -0.00011 0.00064 0.00076 -0.00014 209 14 H 1S -0.00013 0.00003 -0.00016 -0.00068 -0.00001 210 2S 0.00029 -0.00017 -0.00055 -0.00073 0.00023 211 15 H 1S 0.00057 -0.00001 -0.00084 -0.00468 0.00062 212 2S 0.00098 0.00052 0.00434 0.00198 -0.00067 213 16 H 1S 0.00030 -0.00004 -0.00004 -0.00039 0.00020 214 2S 0.00019 0.00000 0.00178 0.00121 0.00034 215 17 H 1S 0.00006 -0.00017 -0.00066 0.00053 0.00035 216 2S 0.00063 -0.00021 -0.00358 -0.00096 0.00110 217 18 H 1S 0.00028 -0.00006 0.00072 0.00609 -0.00013 218 2S 0.00084 -0.00003 -0.00739 -0.00076 0.00257 71 72 73 74 75 71 4PY 1.00037 72 4PZ -0.00020 0.99812 73 5PX 0.00189 0.00091 0.02205 74 5PY -0.00181 0.00056 -0.00089 0.01022 75 5PZ 0.00051 0.00536 -0.00206 -0.00078 0.00241 76 6PX -0.00111 0.00011 0.00912 0.00024 -0.00074 77 6PY -0.00131 0.00006 -0.00252 0.00251 -0.00014 78 6PZ -0.00002 -0.00181 -0.00073 -0.00029 0.00050 79 7D 0 -0.00007 -0.00002 -0.01174 -0.02459 0.00236 80 7D+1 0.00018 -0.00026 -0.00822 -0.00080 0.00226 81 7D-1 0.00000 -0.00025 -0.00104 -0.00559 0.00674 82 7D+2 0.00007 0.00006 0.02554 -0.02358 -0.00119 83 7D-2 0.00046 0.00020 0.02581 0.00007 -0.00016 84 8D 0 -0.00068 0.00022 -0.00324 -0.00643 0.00069 85 8D+1 0.00002 -0.00003 -0.00229 -0.00020 0.00050 86 8D-1 -0.00014 -0.00084 -0.00035 -0.00153 0.00161 87 8D+2 0.00007 -0.00004 0.00676 -0.00643 -0.00029 88 8D-2 0.00010 0.00007 0.00734 -0.00002 -0.00009 89 5 Ag 1S 0.00040 -0.00001 0.00402 -0.00363 0.00009 90 2S 0.01575 -0.00106 0.02089 -0.01894 0.00020 91 3S 0.00053 0.00008 -0.00119 0.00299 -0.00099 92 4PX 0.00065 -0.00006 -0.00062 0.00002 0.00005 93 4PY 0.00098 -0.00033 -0.00213 -0.00569 0.00117 94 4PZ -0.00011 -0.00030 0.00056 0.00047 -0.00018 95 5PX -0.00007 0.00001 0.00126 -0.00010 0.00001 96 5PY -0.00354 0.00073 0.01038 0.00793 -0.00248 97 5PZ 0.00028 -0.00015 -0.00149 -0.00069 0.00027 98 6PX 0.00104 0.00000 0.00199 -0.00193 0.00019 99 6PY 0.00011 0.00013 -0.00592 0.00267 -0.00002 100 6PZ 0.00006 0.00057 0.00041 -0.00029 -0.00046 101 7D 0 -0.00852 0.00197 -0.01398 0.02046 -0.00506 102 7D+1 0.00189 0.00449 0.00034 -0.00718 -0.01001 103 7D-1 -0.00230 -0.00862 -0.00519 0.00566 0.02228 104 7D+2 -0.00377 0.00100 -0.02402 0.01751 -0.00325 105 7D-2 -0.01790 0.00184 -0.00587 0.04460 -0.00481 106 8D 0 -0.00169 0.00042 -0.00421 0.00578 -0.00139 107 8D+1 0.00037 0.00109 0.00004 -0.00204 -0.00282 108 8D-1 -0.00044 -0.00197 -0.00151 0.00157 0.00622 109 8D+2 -0.00036 0.00021 -0.00653 0.00484 -0.00091 110 8D-2 -0.00324 0.00035 -0.00155 0.01230 -0.00132 111 6 Ag 1S -0.00028 -0.00003 -0.00038 -0.00286 0.00029 112 2S 0.00808 -0.00128 -0.00912 -0.02382 0.00411 113 3S -0.00169 -0.00052 -0.01124 -0.00998 0.00286 114 4PX -0.00069 0.00024 0.00100 0.00122 -0.00059 115 4PY -0.00116 0.00007 -0.00197 -0.00048 0.00019 116 4PZ 0.00007 -0.00009 0.00069 0.00010 0.00027 117 5PX 0.00197 -0.00069 -0.00313 -0.00468 0.00164 118 5PY -0.00048 0.00010 0.00469 0.00073 -0.00056 119 5PZ 0.00019 0.00027 -0.00164 -0.00055 -0.00045 120 6PX 0.00105 -0.00011 -0.00526 -0.00072 0.00041 121 6PY 0.00010 0.00011 -0.00005 -0.00064 -0.00012 122 6PZ 0.00009 -0.00006 -0.00055 -0.00018 0.00014 123 7D 0 0.00032 0.00018 0.00310 0.00118 -0.00005 124 7D+1 0.00000 -0.00021 0.00111 0.00159 0.00054 125 7D-1 -0.00023 -0.00083 0.00016 0.00060 -0.00150 126 7D+2 -0.00189 0.00009 0.00103 0.00272 0.00014 127 7D-2 -0.00124 0.00006 -0.00176 0.00243 -0.00003 128 8D 0 0.00033 0.00001 0.00082 0.00043 -0.00001 129 8D+1 0.00001 0.00000 0.00037 0.00046 0.00007 130 8D-1 0.00005 -0.00009 0.00002 0.00013 -0.00056 131 8D+2 -0.00004 0.00001 0.00061 0.00050 0.00002 132 8D-2 -0.00021 0.00001 -0.00040 0.00068 -0.00003 133 7 Ag 1S -0.00017 0.00008 0.00040 -0.00085 -0.00012 134 2S -0.00071 0.00182 0.01610 0.00197 -0.00439 135 3S -0.00174 0.00015 0.01474 0.00426 -0.00227 136 4PX -0.00095 0.00027 0.00307 0.00294 -0.00084 137 4PY -0.00042 0.00012 0.00266 0.00090 -0.00030 138 4PZ -0.00010 -0.00008 0.00087 0.00068 0.00018 139 5PX 0.00216 -0.00089 -0.00715 -0.00610 0.00203 140 5PY 0.00109 -0.00076 -0.00680 -0.00138 0.00110 141 5PZ 0.00026 0.00019 -0.00184 -0.00098 -0.00023 142 6PX 0.00090 -0.00032 -0.00613 -0.00198 0.00090 143 6PY -0.00041 -0.00035 -0.00078 -0.00007 0.00046 144 6PZ 0.00004 -0.00002 -0.00075 -0.00004 0.00021 145 7D 0 0.00132 -0.00040 -0.00245 -0.00192 0.00082 146 7D+1 -0.00043 -0.00032 -0.00141 -0.00032 0.00053 147 7D-1 -0.00035 -0.00059 0.00061 -0.00136 0.00090 148 7D+2 -0.00017 -0.00024 -0.00241 0.00214 0.00016 149 7D-2 -0.00170 0.00046 0.00022 -0.00011 -0.00064 150 8D 0 0.00011 -0.00003 -0.00082 -0.00054 0.00023 151 8D+1 -0.00008 -0.00001 -0.00045 -0.00012 0.00008 152 8D-1 0.00004 -0.00004 0.00014 -0.00047 0.00013 153 8D+2 -0.00036 -0.00001 -0.00084 0.00071 0.00004 154 8D-2 -0.00015 0.00003 0.00014 0.00007 -0.00018 155 8 N 1S -0.00026 -0.00003 -0.00173 0.00014 0.00010 156 2S 0.00063 0.00007 0.00416 -0.00034 -0.00026 157 3S 0.00111 0.00006 0.00726 -0.00091 -0.00041 158 4PX 0.00114 0.00017 0.00993 0.00019 -0.00062 159 4PY 0.00001 0.00002 0.00134 0.00037 -0.00023 160 4PZ -0.00002 -0.00007 0.00036 0.00057 0.00017 161 5PX 0.00085 0.00021 0.00737 -0.00034 -0.00047 162 5PY -0.00016 -0.00008 -0.00238 -0.00009 0.00033 163 5PZ -0.00001 -0.00004 -0.00025 0.00018 0.00020 164 9 C 1S 0.00000 0.00005 0.00115 0.00028 -0.00017 165 2S 0.00005 -0.00014 -0.00260 -0.00077 0.00040 166 3S -0.00002 -0.00040 -0.00720 -0.00183 0.00133 167 4PX 0.00002 -0.00017 -0.00291 -0.00004 0.00051 168 4PY -0.00044 0.00013 -0.00129 -0.00002 -0.00016 169 4PZ -0.00009 -0.00003 -0.00003 0.00041 -0.00015 170 5PX 0.00016 -0.00010 -0.00194 -0.00018 0.00027 171 5PY -0.00039 0.00023 0.00268 0.00079 -0.00050 172 5PZ -0.00004 -0.00002 0.00043 0.00026 -0.00009 173 10 C 1S -0.00005 -0.00002 -0.00059 -0.00003 0.00009 174 2S 0.00010 0.00006 0.00157 0.00014 -0.00020 175 3S 0.00033 0.00013 0.00263 0.00009 -0.00036 176 4PX 0.00021 0.00013 0.00300 -0.00053 -0.00036 177 4PY 0.00002 0.00000 -0.00010 0.00018 -0.00001 178 4PZ 0.00000 0.00003 0.00000 0.00011 -0.00026 179 5PX 0.00035 0.00010 0.00292 0.00018 -0.00037 180 5PY 0.00000 0.00001 -0.00047 0.00010 -0.00001 181 5PZ 0.00000 0.00003 -0.00008 0.00001 -0.00013 182 11 C 1S -0.00005 0.00000 -0.00012 0.00008 0.00002 183 2S 0.00011 0.00000 0.00026 -0.00018 -0.00002 184 3S 0.00048 0.00007 0.00258 -0.00061 -0.00016 185 4PX 0.00010 0.00001 0.00047 -0.00010 -0.00005 186 4PY 0.00001 0.00007 0.00121 -0.00070 -0.00015 187 4PZ 0.00002 0.00007 0.00002 -0.00028 -0.00016 188 5PX -0.00012 -0.00001 -0.00042 0.00001 0.00002 189 5PY -0.00013 0.00005 0.00006 -0.00024 -0.00001 190 5PZ 0.00000 0.00003 -0.00004 -0.00010 -0.00005 191 12 C 1S -0.00004 0.00001 -0.00002 -0.00004 -0.00001 192 2S 0.00010 -0.00004 0.00007 -0.00001 0.00005 193 3S 0.00017 -0.00007 -0.00046 0.00020 0.00019 194 4PX 0.00013 -0.00006 -0.00004 0.00089 0.00012 195 4PY 0.00001 0.00000 0.00016 0.00030 -0.00002 196 4PZ 0.00000 0.00000 -0.00014 -0.00015 0.00010 197 5PX 0.00004 -0.00003 -0.00063 -0.00028 0.00022 198 5PY 0.00027 0.00008 0.00139 -0.00006 -0.00018 199 5PZ 0.00003 0.00002 0.00012 -0.00011 0.00004 200 13 C 1S -0.00003 -0.00004 -0.00041 0.00009 0.00009 201 2S 0.00002 0.00011 0.00148 0.00015 -0.00026 202 3S 0.00067 0.00046 0.00993 0.00031 -0.00145 203 4PX 0.00012 0.00013 0.00225 -0.00097 -0.00032 204 4PY 0.00043 0.00020 0.00436 -0.00068 -0.00041 205 4PZ 0.00004 -0.00004 0.00055 0.00001 0.00020 206 5PX -0.00005 0.00013 0.00194 0.00030 -0.00030 207 5PY -0.00016 0.00012 0.00319 0.00018 -0.00045 208 5PZ -0.00001 -0.00005 0.00040 0.00006 -0.00001 209 14 H 1S -0.00001 0.00000 -0.00004 0.00004 0.00000 210 2S -0.00017 -0.00001 -0.00058 0.00021 0.00002 211 15 H 1S -0.00009 -0.00007 -0.00116 0.00027 0.00017 212 2S -0.00054 0.00022 0.00194 0.00147 -0.00057 213 16 H 1S -0.00011 0.00000 -0.00037 0.00016 0.00002 214 2S -0.00016 0.00003 -0.00054 0.00033 -0.00006 215 17 H 1S -0.00007 -0.00002 -0.00061 -0.00001 0.00004 216 2S -0.00033 -0.00008 -0.00231 0.00000 0.00024 217 18 H 1S -0.00004 0.00004 -0.00020 -0.00054 -0.00001 218 2S -0.00038 -0.00024 -0.00727 -0.00074 0.00091 76 77 78 79 80 76 6PX 0.01183 77 6PY -0.00394 0.00489 78 6PZ -0.00100 0.00008 0.00087 79 7D 0 -0.01899 -0.02638 0.00195 0.75191 80 7D+1 -0.02560 0.01190 0.01302 0.00024 0.75193 81 7D-1 0.00711 -0.01111 0.01636 0.00011 0.00035 82 7D+2 0.03054 -0.02451 -0.00130 -0.00065 0.00071 83 7D-2 0.02590 -0.01101 0.00086 -0.00119 0.00041 84 8D 0 -0.00541 -0.00726 0.00056 0.20891 -0.00067 85 8D+1 -0.00741 0.00349 0.00367 -0.00051 0.21256 86 8D-1 0.00201 -0.00320 0.00461 -0.00054 0.00015 87 8D+2 0.00822 -0.00683 -0.00031 -0.00006 0.00082 88 8D-2 0.00740 -0.00304 0.00024 -0.00042 0.00035 89 5 Ag 1S -0.00249 0.00241 0.00009 0.00026 -0.00008 90 2S 0.00233 -0.00085 -0.00108 -0.01175 0.00264 91 3S -0.00155 0.00548 -0.00082 -0.05026 0.01122 92 4PX -0.00028 0.00041 -0.00012 -0.00470 0.00019 93 4PY -0.00919 0.00199 0.00100 0.00994 -0.00191 94 4PZ 0.00129 -0.00040 0.00040 -0.00213 -0.00480 95 5PX 0.00206 -0.00185 0.00022 0.00993 -0.00200 96 5PY 0.00895 0.00122 -0.00171 -0.02630 0.00445 97 5PZ -0.00200 0.00049 -0.00022 0.00523 0.01315 98 6PX -0.00066 -0.00034 0.00014 0.01005 0.00256 99 6PY -0.00907 0.00349 0.00073 -0.00259 0.01966 100 6PZ 0.00094 -0.00037 -0.00043 -0.00156 -0.00266 101 7D 0 0.00237 0.01014 -0.00160 -0.01284 0.00310 102 7D+1 0.00366 -0.00511 -0.00476 0.00332 0.00086 103 7D-1 -0.00357 0.00528 0.00324 -0.00531 -0.01619 104 7D+2 0.00790 0.00907 -0.00207 -0.00316 0.00376 105 7D-2 -0.01099 0.00387 -0.00003 -0.00925 0.00120 106 8D 0 0.00068 0.00263 -0.00042 -0.00069 0.00000 107 8D+1 0.00105 -0.00148 -0.00124 0.00049 -0.00007 108 8D-1 -0.00111 0.00149 0.00090 -0.00031 -0.00068 109 8D+2 0.00210 0.00252 -0.00057 0.00052 0.00075 110 8D-2 -0.00280 0.00092 -0.00002 -0.00136 0.00017 111 6 Ag 1S -0.00386 0.00047 0.00029 -0.00022 -0.00038 112 2S -0.02119 -0.00223 0.00331 0.00820 -0.00092 113 3S -0.01690 0.00008 0.00253 0.01526 0.01785 114 4PX -0.00042 0.00051 -0.00006 -0.00081 -0.00005 115 4PY -0.00105 0.00010 0.00010 -0.00032 0.00000 116 4PZ 0.00012 0.00011 -0.00006 -0.00018 -0.00021 117 5PX -0.00526 0.00005 0.00056 0.00310 -0.00112 118 5PY 0.00072 -0.00065 -0.00018 -0.00119 0.00159 119 5PZ -0.00041 -0.00012 0.00014 0.00004 0.00054 120 6PX -0.00616 0.00190 0.00077 -0.00419 0.01193 121 6PY -0.00191 0.00026 0.00023 0.00145 0.00932 122 6PZ -0.00076 0.00023 0.00031 0.00095 0.00062 123 7D 0 -0.00417 -0.00148 -0.00096 -0.00023 0.00006 124 7D+1 -0.01182 0.00924 0.00063 -0.00005 -0.00190 125 7D-1 -0.00144 -0.00125 -0.00516 -0.00082 -0.00037 126 7D+2 0.00400 -0.00330 0.00071 -0.00265 0.00022 127 7D-2 -0.00216 0.00122 -0.00115 -0.00008 0.00007 128 8D 0 -0.00089 -0.00037 -0.00033 0.00032 -0.00016 129 8D+1 -0.00344 0.00269 0.00017 -0.00003 -0.00043 130 8D-1 -0.00032 -0.00037 -0.00143 -0.00040 0.00004 131 8D+2 0.00145 -0.00095 0.00015 -0.00097 0.00005 132 8D-2 -0.00058 0.00028 -0.00033 0.00027 -0.00003 133 7 Ag 1S 0.00031 -0.00056 0.00000 -0.00125 -0.00015 134 2S 0.01495 -0.00664 -0.00090 -0.00243 -0.00221 135 3S 0.01421 -0.00419 -0.00143 0.01218 -0.01035 136 4PX 0.00098 0.00073 -0.00018 -0.00137 -0.00032 137 4PY 0.00049 -0.00008 0.00000 -0.00139 -0.00056 138 4PZ 0.00024 0.00033 -0.00001 -0.00040 0.00033 139 5PX -0.00719 0.00087 0.00089 0.00283 -0.00117 140 5PY -0.00183 0.00001 0.00007 0.00219 -0.00013 141 5PZ -0.00072 -0.00034 0.00022 0.00080 -0.00057 142 6PX -0.00884 0.00238 0.00087 0.00897 0.01632 143 6PY 0.00143 -0.00064 -0.00032 0.00295 -0.00769 144 6PZ -0.00057 0.00026 0.00005 -0.00086 0.00096 145 7D 0 -0.00494 -0.00405 -0.00110 0.00110 0.00057 146 7D+1 0.01354 -0.00734 -0.00110 -0.00058 0.00060 147 7D-1 -0.00145 -0.00313 -0.00002 -0.00084 0.00143 148 7D+2 -0.00264 0.00298 0.00045 0.00012 0.00077 149 7D-2 0.00919 -0.00363 0.00018 -0.00038 -0.00062 150 8D 0 -0.00155 -0.00105 -0.00031 0.00029 0.00034 151 8D+1 0.00396 -0.00218 -0.00032 -0.00010 0.00028 152 8D-1 -0.00037 -0.00097 0.00000 0.00000 0.00014 153 8D+2 -0.00086 0.00094 0.00012 -0.00021 0.00005 154 8D-2 0.00277 -0.00104 0.00005 -0.00003 -0.00016 155 8 N 1S -0.00232 0.00171 0.00019 0.00025 0.00027 156 2S 0.00398 -0.00270 -0.00030 -0.00080 -0.00063 157 3S 0.00648 -0.00459 -0.00053 0.00072 -0.00135 158 4PX 0.01156 -0.00738 -0.00109 -0.00113 -0.00125 159 4PY -0.01080 0.00992 0.00084 0.00001 -0.00005 160 4PZ 0.00077 0.00104 0.00164 -0.00007 0.00023 161 5PX 0.00675 -0.00441 -0.00058 -0.00364 -0.00154 162 5PY 0.00190 -0.00252 -0.00031 0.00036 -0.00002 163 5PZ 0.00122 -0.00046 0.00060 0.00012 0.00000 164 9 C 1S -0.00099 0.00098 0.00002 -0.00017 -0.00012 165 2S 0.00086 -0.00182 -0.00001 0.00019 0.00014 166 3S 0.00038 -0.00362 -0.00006 0.00293 0.00155 167 4PX 0.00360 0.00042 -0.00050 0.00055 0.00035 168 4PY 0.00211 -0.00507 -0.00042 -0.00033 -0.00001 169 4PZ 0.00276 -0.00174 0.00200 -0.00013 0.00037 170 5PX 0.00200 -0.00207 -0.00027 -0.00297 -0.00152 171 5PY 0.00382 -0.00265 -0.00045 -0.00111 0.00000 172 5PZ 0.00137 -0.00074 0.00060 -0.00026 -0.00093 173 10 C 1S 0.00027 -0.00015 -0.00011 0.00013 0.00009 174 2S -0.00012 0.00018 0.00012 0.00000 -0.00021 175 3S 0.00206 -0.00174 -0.00015 -0.00253 -0.00067 176 4PX -0.00054 -0.00286 0.00020 -0.00051 -0.00043 177 4PY 0.00513 -0.00331 -0.00043 -0.00009 -0.00005 178 4PZ 0.00210 -0.00141 0.00118 0.00002 -0.00010 179 5PX 0.00190 -0.00047 -0.00015 -0.00356 -0.00180 180 5PY -0.00155 0.00148 0.00014 0.00017 0.00071 181 5PZ 0.00023 -0.00017 0.00044 0.00002 0.00049 182 11 C 1S 0.00116 -0.00122 -0.00024 0.00005 0.00004 183 2S -0.00184 0.00211 0.00036 0.00004 -0.00012 184 3S -0.00057 0.00143 0.00018 -0.00156 -0.00011 185 4PX -0.00364 0.00413 0.00062 -0.00008 -0.00009 186 4PY -0.00944 0.00555 0.00097 -0.00031 -0.00017 187 4PZ -0.00131 0.00057 -0.00007 0.00005 -0.00024 188 5PX -0.00072 0.00036 0.00004 0.00120 0.00005 189 5PY -0.00182 0.00051 0.00022 0.00161 0.00185 190 5PZ -0.00032 0.00004 -0.00008 0.00024 -0.00019 191 12 C 1S -0.00015 0.00030 -0.00009 0.00001 0.00000 192 2S 0.00120 -0.00125 0.00001 0.00024 0.00002 193 3S 0.00168 -0.00071 -0.00004 -0.00150 -0.00021 194 4PX 0.01140 -0.00826 -0.00093 0.00008 -0.00002 195 4PY 0.00834 -0.00668 -0.00096 0.00000 -0.00003 196 4PZ 0.00018 -0.00024 -0.00122 0.00000 0.00006 197 5PX 0.00073 -0.00101 0.00003 0.00006 0.00149 198 5PY -0.00050 0.00086 0.00009 -0.00123 0.00051 199 5PZ -0.00049 0.00035 -0.00046 -0.00016 0.00036 200 13 C 1S 0.00280 -0.00230 -0.00040 0.00014 0.00010 201 2S -0.00338 0.00350 0.00048 -0.00047 -0.00045 202 3S -0.00216 0.00498 0.00026 -0.00174 -0.00110 203 4PX -0.01362 0.01094 0.00119 -0.00042 -0.00038 204 4PY 0.00418 -0.00412 -0.00036 -0.00093 -0.00093 205 4PZ 0.00051 0.00009 -0.00046 -0.00022 0.00026 206 5PX -0.00206 0.00285 0.00030 -0.00026 0.00111 207 5PY 0.00305 -0.00203 -0.00023 0.00287 -0.00017 208 5PZ 0.00023 0.00003 -0.00032 0.00022 -0.00049 209 14 H 1S 0.00175 -0.00193 -0.00021 0.00002 0.00001 210 2S 0.00190 -0.00238 -0.00025 0.00065 0.00007 211 15 H 1S 0.00007 0.00230 -0.00005 0.00029 0.00017 212 2S 0.00116 0.00240 -0.00014 -0.00058 0.00055 213 16 H 1S -0.00285 0.00258 0.00019 0.00012 0.00008 214 2S -0.00338 0.00329 0.00027 -0.00070 0.00011 215 17 H 1S 0.00103 -0.00108 -0.00022 0.00016 0.00013 216 2S 0.00046 -0.00100 -0.00014 0.00095 0.00048 217 18 H 1S -0.00523 0.00329 0.00052 0.00001 -0.00003 218 2S -0.00681 0.00276 0.00060 -0.00048 0.00054 81 82 83 84 85 81 7D-1 0.75142 82 7D+2 -0.00078 0.74560 83 7D-2 0.00051 0.00353 0.73960 84 8D 0 -0.00067 0.00010 -0.00011 0.05816 85 8D+1 0.00008 0.00079 0.00031 -0.00035 0.06018 86 8D-1 0.21297 -0.00041 0.00000 -0.00034 0.00003 87 8D+2 -0.00032 0.20890 0.00097 0.00008 0.00040 88 8D-2 -0.00004 0.00100 0.20686 -0.00006 0.00015 89 5 Ag 1S 0.00023 0.00179 -0.00034 -0.00100 0.00024 90 2S -0.00173 0.00093 -0.02983 -0.00375 0.00058 91 3S -0.00848 -0.02329 -0.07274 -0.01355 0.00335 92 4PX -0.00174 -0.01256 -0.00155 -0.00090 -0.00005 93 4PY 0.00286 0.00616 0.01838 0.00228 -0.00030 94 4PZ 0.00833 -0.00117 -0.00187 -0.00051 -0.00110 95 5PX 0.00339 0.02663 0.01620 0.00273 -0.00058 96 5PY -0.00739 -0.01388 -0.04058 -0.00802 0.00121 97 5PZ -0.02019 0.00326 0.00423 0.00154 0.00370 98 6PX -0.00104 -0.00732 0.00891 0.00260 0.00072 99 6PY -0.00531 -0.00104 -0.00711 -0.00040 0.00577 100 6PZ -0.00497 0.00224 0.00095 -0.00051 -0.00074 101 7D 0 -0.00563 -0.00616 -0.00661 -0.00080 0.00021 102 7D+1 -0.01631 0.00375 0.00086 0.00026 -0.00010 103 7D-1 0.02137 -0.00134 -0.00463 -0.00044 -0.00081 104 7D+2 -0.00090 0.01792 -0.02824 0.00117 0.00063 105 7D-2 -0.00517 -0.02838 -0.01028 -0.00056 0.00029 106 8D 0 -0.00044 -0.00098 0.00093 0.00058 -0.00018 107 8D+1 -0.00169 0.00021 0.00007 -0.00005 -0.00011 108 8D-1 0.00155 0.00012 -0.00050 0.00020 0.00087 109 8D+2 0.00026 0.00296 -0.00708 0.00070 0.00009 110 8D-2 -0.00059 -0.00358 -0.00065 0.00015 0.00003 111 6 Ag 1S 0.00006 0.00110 0.00000 -0.00041 -0.00007 112 2S 0.00291 0.01471 0.00472 0.00405 -0.00020 113 3S 0.00438 0.00885 0.00419 0.00498 0.00529 114 4PX -0.00026 -0.00037 -0.00264 -0.00011 -0.00002 115 4PY 0.00023 0.00189 -0.00124 -0.00033 0.00001 116 4PZ 0.00083 -0.00009 0.00006 -0.00001 0.00000 117 5PX 0.00016 0.00103 0.00176 0.00082 -0.00037 118 5PY -0.00061 -0.00272 0.00242 -0.00043 0.00046 119 5PZ 0.00150 -0.00014 -0.00003 0.00001 0.00007 120 6PX -0.00146 0.00403 0.00218 -0.00090 0.00348 121 6PY 0.00123 0.00333 0.00123 0.00036 0.00271 122 6PZ 0.00516 -0.00071 -0.00114 0.00033 0.00017 123 7D 0 -0.00082 -0.00265 0.00007 0.00032 0.00004 124 7D+1 0.00036 -0.00022 0.00007 0.00016 -0.00043 125 7D-1 0.00328 -0.00123 0.00027 -0.00037 0.00005 126 7D+2 -0.00124 -0.00664 0.00270 -0.00031 -0.00001 127 7D-2 -0.00027 -0.00270 0.00075 0.00040 0.00010 128 8D 0 -0.00037 -0.00031 -0.00040 0.00019 -0.00004 129 8D+1 -0.00005 0.00001 0.00009 0.00004 -0.00012 130 8D-1 0.00224 -0.00042 0.00006 -0.00016 0.00004 131 8D+2 -0.00048 -0.00239 0.00100 -0.00019 0.00000 132 8D-2 -0.00006 -0.00087 -0.00037 0.00019 0.00001 133 7 Ag 1S 0.00002 0.00029 0.00012 -0.00038 -0.00004 134 2S 0.00021 0.00945 -0.01353 0.00012 -0.00054 135 3S -0.00763 -0.00470 0.00609 0.00335 -0.00321 136 4PX -0.00056 -0.00097 0.00092 -0.00036 -0.00001 137 4PY -0.00036 0.00025 0.00222 -0.00013 -0.00011 138 4PZ 0.00058 -0.00016 0.00048 -0.00003 0.00001 139 5PX 0.00033 -0.00051 0.00097 0.00103 -0.00041 140 5PY -0.00108 -0.00226 -0.00023 0.00057 -0.00009 141 5PZ -0.00084 -0.00005 -0.00062 0.00022 -0.00009 142 6PX -0.00325 0.00243 -0.00499 0.00280 0.00471 143 6PY -0.00206 -0.00316 0.00015 0.00072 -0.00226 144 6PZ 0.00018 0.00032 0.00057 -0.00023 0.00027 145 7D 0 0.00080 -0.00012 -0.00035 0.00030 0.00010 146 7D+1 0.00135 -0.00040 0.00049 -0.00037 0.00031 147 7D-1 0.00220 -0.00007 0.00082 -0.00009 0.00020 148 7D+2 0.00008 -0.00060 0.00003 -0.00057 0.00006 149 7D-2 -0.00058 0.00186 0.00001 0.00061 -0.00001 150 8D 0 0.00004 -0.00047 0.00070 0.00008 0.00009 151 8D+1 0.00017 -0.00001 -0.00003 -0.00010 0.00013 152 8D-1 0.00048 0.00006 0.00006 0.00003 0.00000 153 8D+2 -0.00002 -0.00093 -0.00011 -0.00023 -0.00003 154 8D-2 -0.00002 0.00011 0.00002 0.00018 -0.00001 155 8 N 1S -0.00008 -0.00084 -0.00080 0.00005 0.00008 156 2S 0.00009 0.00216 0.00202 -0.00014 -0.00017 157 3S 0.00116 0.00363 0.00253 0.00033 -0.00038 158 4PX 0.00038 0.00381 0.00382 0.00006 -0.00032 159 4PY 0.00000 0.00016 -0.00013 -0.00003 -0.00004 160 4PZ 0.00008 0.00004 -0.00001 0.00005 -0.00001 161 5PX -0.00088 0.00129 0.00395 -0.00088 -0.00042 162 5PY 0.00029 -0.00200 -0.00085 0.00020 0.00005 163 5PZ -0.00008 -0.00023 -0.00023 0.00008 -0.00005 164 9 C 1S -0.00001 0.00020 0.00000 -0.00004 -0.00003 165 2S 0.00010 -0.00044 0.00001 0.00001 0.00004 166 3S -0.00048 -0.00246 0.00016 0.00087 0.00048 167 4PX 0.00004 -0.00043 0.00011 0.00005 0.00006 168 4PY -0.00029 -0.00088 -0.00094 -0.00015 0.00005 169 4PZ 0.00021 -0.00016 -0.00003 -0.00002 0.00009 170 5PX 0.00094 -0.00006 0.00001 -0.00076 -0.00039 171 5PY -0.00123 -0.00123 -0.00040 -0.00023 0.00005 172 5PZ -0.00047 -0.00037 -0.00002 -0.00005 -0.00028 173 10 C 1S -0.00001 -0.00022 -0.00013 -0.00001 0.00001 174 2S 0.00002 0.00052 0.00038 0.00008 -0.00005 175 3S 0.00027 0.00227 0.00024 -0.00062 -0.00017 176 4PX 0.00005 0.00100 0.00059 -0.00006 -0.00008 177 4PY 0.00000 -0.00001 0.00003 0.00004 0.00000 178 4PZ -0.00001 -0.00001 0.00003 0.00001 -0.00001 179 5PX 0.00056 0.00048 0.00131 -0.00098 -0.00050 180 5PY 0.00023 0.00076 -0.00037 -0.00002 0.00018 181 5PZ 0.00021 0.00015 0.00000 -0.00001 0.00015 182 11 C 1S -0.00001 -0.00015 -0.00013 -0.00001 0.00001 183 2S 0.00007 0.00038 0.00024 0.00002 -0.00005 184 3S -0.00064 0.00160 0.00225 -0.00042 -0.00002 185 4PX 0.00001 0.00036 0.00032 0.00003 -0.00002 186 4PY 0.00001 0.00046 0.00015 -0.00017 -0.00006 187 4PZ -0.00016 0.00010 -0.00005 -0.00002 -0.00005 188 5PX 0.00020 -0.00021 -0.00058 0.00035 0.00002 189 5PY -0.00080 0.00107 -0.00063 0.00043 0.00052 190 5PZ -0.00035 0.00014 -0.00012 0.00006 -0.00005 191 12 C 1S -0.00001 0.00001 -0.00012 -0.00009 -0.00002 192 2S 0.00006 -0.00002 0.00021 0.00021 0.00004 193 3S 0.00007 0.00030 0.00187 -0.00027 -0.00006 194 4PX 0.00008 -0.00014 0.00051 0.00028 0.00001 195 4PY 0.00001 0.00004 0.00002 -0.00001 0.00002 196 4PZ -0.00001 -0.00001 -0.00003 -0.00002 0.00004 197 5PX -0.00079 0.00070 0.00043 0.00007 0.00042 198 5PY -0.00074 0.00180 0.00159 -0.00036 0.00016 199 5PZ 0.00007 0.00022 0.00017 -0.00005 0.00010 200 13 C 1S 0.00001 -0.00038 -0.00007 0.00011 0.00006 201 2S -0.00004 0.00112 0.00009 -0.00024 -0.00017 202 3S -0.00031 0.00368 0.00261 -0.00071 -0.00035 203 4PX -0.00001 0.00145 0.00030 -0.00046 -0.00017 204 4PY 0.00004 0.00267 0.00195 -0.00036 -0.00026 205 4PZ 0.00024 0.00031 0.00030 -0.00006 0.00007 206 5PX -0.00073 0.00150 0.00168 -0.00008 0.00028 207 5PY 0.00082 0.00066 -0.00161 0.00083 -0.00005 208 5PZ -0.00012 0.00009 0.00001 0.00006 -0.00012 209 14 H 1S 0.00000 -0.00009 -0.00004 0.00001 0.00000 210 2S 0.00017 -0.00054 -0.00072 0.00021 0.00003 211 15 H 1S 0.00000 -0.00038 -0.00022 0.00003 0.00001 212 2S -0.00079 -0.00126 -0.00111 -0.00023 0.00014 213 16 H 1S -0.00004 -0.00024 -0.00023 0.00001 0.00001 214 2S 0.00014 -0.00042 -0.00038 -0.00028 0.00001 215 17 H 1S -0.00001 -0.00034 -0.00031 0.00004 0.00005 216 2S 0.00006 -0.00159 -0.00163 0.00025 0.00014 217 18 H 1S -0.00003 0.00012 -0.00014 -0.00016 -0.00003 218 2S -0.00003 -0.00278 -0.00186 -0.00027 0.00013 86 87 88 89 90 86 8D-1 0.06044 87 8D+2 -0.00014 0.05863 88 8D-2 -0.00005 0.00029 0.05792 89 5 Ag 1S -0.00021 -0.00097 -0.00215 0.98746 90 2S -0.00042 0.00101 -0.00786 -0.01183 0.19355 91 3S -0.00231 -0.00636 -0.02003 -0.00106 0.04375 92 4PX -0.00034 -0.00253 0.00005 0.00125 0.02059 93 4PY 0.00064 0.00119 0.00335 0.00000 0.00000 94 4PZ 0.00198 -0.00028 -0.00034 0.00000 -0.00001 95 5PX 0.00093 0.00735 0.00455 0.00911 -0.01575 96 5PY -0.00218 -0.00430 -0.01110 0.00000 0.00000 97 5PZ -0.00572 0.00098 0.00115 0.00000 0.00001 98 6PX -0.00034 -0.00203 0.00246 0.00005 0.00645 99 6PY -0.00141 0.00028 -0.00207 0.00000 0.00000 100 6PZ -0.00132 0.00055 0.00027 0.00000 0.00000 101 7D 0 -0.00045 -0.00131 -0.00016 -0.00064 0.02833 102 7D+1 -0.00179 -0.00006 0.00023 0.00000 0.00002 103 7D-1 0.00158 0.00018 -0.00051 -0.00002 0.00516 104 7D+2 0.00040 0.00444 -0.00662 0.00078 0.00931 105 7D-2 -0.00052 -0.00325 -0.00194 0.00000 0.00001 106 8D 0 0.00020 -0.00018 0.00070 0.00300 0.00450 107 8D+1 0.00033 -0.00025 0.00002 0.00000 0.00000 108 8D-1 -0.00083 0.00019 0.00008 0.00046 0.00097 109 8D+2 0.00025 0.00067 -0.00161 -0.00001 0.00297 110 8D-2 0.00009 0.00029 0.00007 0.00000 0.00000 111 6 Ag 1S -0.00008 -0.00012 0.00011 0.00104 0.00192 112 2S 0.00130 0.00645 0.00126 0.00142 0.11259 113 3S 0.00140 0.00376 0.00086 -0.00091 0.02796 114 4PX -0.00005 -0.00030 -0.00062 -0.00014 -0.00726 115 4PY -0.00005 0.00004 -0.00021 -0.00040 -0.01575 116 4PZ 0.00009 -0.00001 0.00001 0.00001 0.00106 117 5PX 0.00002 0.00061 0.00040 0.00402 0.02087 118 5PY -0.00014 -0.00050 0.00068 0.00363 0.01895 119 5PZ 0.00056 -0.00002 -0.00003 -0.00009 -0.00022 120 6PX -0.00033 0.00146 0.00058 -0.00249 0.00233 121 6PY 0.00037 0.00096 0.00028 -0.00241 0.00085 122 6PZ 0.00143 -0.00015 -0.00033 -0.00009 0.00107 123 7D 0 -0.00040 -0.00097 -0.00027 0.00026 -0.01174 124 7D+1 -0.00004 -0.00005 -0.00003 0.00007 -0.00265 125 7D-1 0.00224 -0.00048 0.00006 0.00023 -0.00176 126 7D+2 -0.00042 -0.00239 0.00087 0.00179 0.00090 127 7D-2 -0.00006 -0.00101 -0.00037 0.00035 0.02984 128 8D 0 -0.00016 -0.00019 -0.00019 -0.00100 -0.00375 129 8D+1 -0.00004 0.00000 0.00001 -0.00024 -0.00059 130 8D-1 0.00104 -0.00016 0.00001 -0.00021 -0.00042 131 8D+2 -0.00016 -0.00087 0.00031 -0.00097 0.00100 132 8D-2 -0.00001 -0.00031 -0.00028 0.00215 0.00786 133 7 Ag 1S 0.00007 0.00015 -0.00012 0.00124 -0.00057 134 2S 0.00022 0.00255 -0.00347 -0.00091 -0.03315 135 3S -0.00242 -0.00185 0.00208 0.00096 -0.01783 136 4PX -0.00010 -0.00042 -0.00006 0.00020 -0.00976 137 4PY 0.00004 0.00032 0.00028 0.00039 0.00467 138 4PZ 0.00003 -0.00001 0.00002 0.00001 -0.00031 139 5PX 0.00008 0.00024 0.00030 0.00234 0.02201 140 5PY -0.00039 -0.00067 -0.00018 0.00016 -0.00675 141 5PZ -0.00010 0.00003 -0.00015 0.00028 0.00093 142 6PX -0.00088 0.00104 -0.00153 -0.00180 0.00904 143 6PY -0.00066 -0.00101 0.00002 0.00179 -0.00064 144 6PZ 0.00005 0.00010 0.00016 -0.00001 -0.00016 145 7D 0 0.00001 -0.00009 -0.00004 -0.00056 0.00357 146 7D+1 0.00014 -0.00002 0.00010 0.00001 -0.00319 147 7D-1 0.00049 -0.00007 0.00002 0.00031 0.00171 148 7D+2 -0.00011 -0.00091 -0.00024 -0.00074 -0.01806 149 7D-2 -0.00004 0.00027 0.00014 -0.00068 -0.00679 150 8D 0 -0.00004 -0.00014 0.00020 -0.00047 0.00199 151 8D+1 0.00000 0.00002 -0.00001 0.00019 -0.00118 152 8D-1 0.00013 0.00000 -0.00003 0.00013 0.00024 153 8D+2 -0.00004 -0.00049 -0.00012 0.00002 -0.00584 154 8D-2 0.00002 -0.00006 0.00005 0.00031 -0.00326 155 8 N 1S -0.00002 -0.00028 -0.00024 -0.00021 -0.00485 156 2S 0.00002 0.00069 0.00057 0.00032 0.01092 157 3S 0.00032 0.00112 0.00078 0.00010 0.02071 158 4PX 0.00011 0.00110 0.00103 0.00041 0.02284 159 4PY 0.00001 0.00000 0.00002 0.00000 0.00000 160 4PZ -0.00001 0.00002 -0.00002 0.00000 0.00001 161 5PX -0.00027 0.00046 0.00121 0.00262 0.01885 162 5PY 0.00012 -0.00057 -0.00037 0.00000 0.00000 163 5PZ -0.00003 -0.00006 -0.00010 0.00000 0.00001 164 9 C 1S 0.00000 0.00004 0.00000 -0.00004 -0.00010 165 2S 0.00002 -0.00012 0.00000 0.00013 0.00012 166 3S -0.00014 -0.00056 -0.00006 0.00028 0.00538 167 4PX 0.00003 -0.00007 -0.00002 0.00009 0.00039 168 4PY -0.00009 -0.00024 -0.00029 -0.00019 -0.00788 169 4PZ 0.00006 -0.00004 -0.00003 -0.00001 -0.00104 170 5PX 0.00030 -0.00008 -0.00016 -0.00019 -0.00016 171 5PY -0.00034 -0.00040 -0.00013 0.00115 -0.00152 172 5PZ -0.00014 -0.00011 -0.00002 0.00015 -0.00015 173 10 C 1S -0.00001 -0.00007 -0.00004 0.00014 -0.00050 174 2S 0.00001 0.00017 0.00013 -0.00019 0.00178 175 3S 0.00009 0.00064 0.00004 0.00012 0.00271 176 4PX -0.00001 0.00022 0.00022 0.00007 0.00368 177 4PY 0.00001 0.00004 -0.00002 0.00000 0.00007 178 4PZ 0.00001 0.00000 0.00000 0.00002 0.00010 179 5PX 0.00017 0.00006 0.00037 0.00041 0.00319 180 5PY 0.00005 0.00023 -0.00005 -0.00034 -0.00253 181 5PZ 0.00007 0.00005 0.00001 -0.00004 -0.00029 182 11 C 1S -0.00001 -0.00006 -0.00003 0.00007 -0.00055 183 2S 0.00003 0.00013 0.00008 -0.00008 0.00124 184 3S -0.00019 0.00046 0.00069 0.00060 0.00842 185 4PX 0.00001 0.00008 0.00005 -0.00006 0.00132 186 4PY -0.00003 0.00000 0.00007 0.00000 0.00000 187 4PZ -0.00004 0.00001 0.00001 0.00000 0.00000 188 5PX 0.00006 -0.00009 -0.00018 -0.00051 -0.00096 189 5PY -0.00025 0.00035 -0.00013 0.00000 0.00000 190 5PZ -0.00010 0.00004 -0.00003 0.00000 0.00000 191 12 C 1S -0.00002 -0.00001 0.00000 0.00014 -0.00050 192 2S 0.00004 0.00002 0.00002 -0.00019 0.00177 193 3S 0.00005 0.00020 0.00048 0.00012 0.00271 194 4PX 0.00006 0.00015 0.00012 0.00007 0.00367 195 4PY -0.00001 0.00003 -0.00001 0.00000 -0.00007 196 4PZ 0.00001 0.00000 0.00003 -0.00002 -0.00010 197 5PX -0.00023 0.00034 0.00014 0.00041 0.00319 198 5PY -0.00023 0.00052 0.00050 0.00034 0.00253 199 5PZ 0.00003 0.00006 0.00007 0.00004 0.00029 200 13 C 1S 0.00001 -0.00012 -0.00008 -0.00004 -0.00010 201 2S -0.00002 0.00031 0.00012 0.00013 0.00012 202 3S -0.00014 0.00084 0.00105 0.00028 0.00538 203 4PX -0.00006 0.00021 0.00017 0.00009 0.00039 204 4PY -0.00003 0.00066 0.00060 0.00019 0.00788 205 4PZ 0.00007 0.00009 0.00013 0.00001 0.00104 206 5PX -0.00022 0.00047 0.00057 -0.00019 -0.00016 207 5PY 0.00025 0.00009 -0.00044 -0.00115 0.00152 208 5PZ -0.00003 0.00002 0.00002 -0.00015 0.00015 209 14 H 1S 0.00000 0.00000 0.00001 0.00001 -0.00009 210 2S 0.00005 -0.00014 -0.00021 -0.00029 -0.00173 211 15 H 1S 0.00001 -0.00014 -0.00006 0.00002 -0.00125 212 2S -0.00021 -0.00045 -0.00027 0.00059 -0.00673 213 16 H 1S -0.00001 -0.00007 -0.00006 -0.00011 -0.00173 214 2S 0.00004 -0.00015 -0.00008 -0.00010 -0.00411 215 17 H 1S -0.00001 -0.00012 -0.00012 -0.00011 -0.00173 216 2S 0.00002 -0.00044 -0.00051 -0.00010 -0.00411 217 18 H 1S -0.00004 -0.00004 -0.00002 0.00002 -0.00125 218 2S -0.00002 -0.00073 -0.00065 0.00059 -0.00673 91 92 93 94 95 91 3S 0.04945 92 4PX 0.01189 1.00035 93 4PY 0.00000 0.00000 1.00642 94 4PZ 0.00000 0.00000 -0.00088 0.99831 95 5PX -0.01389 -0.00141 0.00000 0.00000 0.00798 96 5PY 0.00000 0.00000 -0.01759 0.00228 -0.00001 97 5PZ 0.00000 0.00000 0.00235 0.00484 0.00000 98 6PX -0.00669 -0.00154 0.00000 0.00000 0.00120 99 6PY 0.00001 0.00000 0.00841 -0.00133 0.00000 100 6PZ 0.00000 0.00000 -0.00119 -0.00152 0.00000 101 7D 0 0.10841 0.00009 0.00000 0.00000 -0.02755 102 7D+1 0.00010 0.00000 0.00051 -0.00022 -0.00003 103 7D-1 0.02090 0.00006 0.00000 0.00000 -0.00310 104 7D+2 0.03156 0.00133 0.00000 0.00000 0.01368 105 7D-2 0.00002 0.00000 -0.00371 0.00032 -0.00001 106 8D 0 0.02812 -0.00085 0.00000 0.00000 -0.00697 107 8D+1 0.00003 0.00000 0.00002 -0.00093 -0.00001 108 8D-1 0.00560 -0.00018 0.00000 0.00000 -0.00077 109 8D+2 0.00875 -0.00016 0.00000 0.00000 0.00362 110 8D-2 0.00001 0.00000 -0.00053 -0.00002 0.00000 111 6 Ag 1S -0.00155 0.00026 0.00122 -0.00015 -0.00081 112 2S 0.01016 0.01036 0.03424 -0.00354 -0.00721 113 3S -0.01508 0.00191 0.01580 -0.00214 0.00098 114 4PX 0.00140 -0.00019 -0.00032 0.00017 -0.00105 115 4PY -0.00053 -0.00065 0.00098 -0.00011 0.00007 116 4PZ -0.00008 0.00006 -0.00033 -0.00030 -0.00001 117 5PX -0.00120 -0.00062 0.00214 -0.00056 0.00127 118 5PY -0.00299 -0.00002 -0.00569 0.00047 0.00010 119 5PZ 0.00099 -0.00005 0.00117 -0.00018 -0.00001 120 6PX -0.00153 -0.00029 0.00919 -0.00129 0.00206 121 6PY -0.00547 -0.00042 0.00200 -0.00040 0.00185 122 6PZ 0.00082 0.00012 0.00099 0.00040 -0.00022 123 7D 0 -0.05024 -0.00469 -0.00994 0.00214 0.00991 124 7D+1 -0.01120 -0.00019 -0.00192 -0.00480 0.00199 125 7D-1 -0.00861 -0.00175 -0.00288 -0.00833 0.00344 126 7D+2 -0.02336 -0.01256 -0.00618 0.00118 0.02664 127 7D-2 0.07274 0.00154 0.01837 -0.00188 -0.01617 128 8D 0 -0.01354 -0.00090 -0.00228 0.00051 0.00273 129 8D+1 -0.00335 0.00005 -0.00030 -0.00110 0.00058 130 8D-1 -0.00235 -0.00034 -0.00064 -0.00198 0.00094 131 8D+2 -0.00638 -0.00253 -0.00120 0.00028 0.00735 132 8D-2 0.02003 -0.00005 0.00335 -0.00035 -0.00454 133 7 Ag 1S 0.00121 -0.00035 -0.00071 0.00008 -0.00131 134 2S -0.00307 0.00163 -0.00660 0.00166 -0.00538 135 3S 0.00170 -0.00289 -0.01453 0.00163 -0.00005 136 4PX 0.00348 -0.00050 -0.00402 0.00049 -0.00179 137 4PY 0.00211 -0.00048 0.00014 -0.00001 0.00047 138 4PZ 0.00027 -0.00005 -0.00059 -0.00003 -0.00006 139 5PX 0.00283 -0.00039 0.00785 -0.00118 0.00154 140 5PY -0.00271 -0.00020 0.00025 -0.00021 -0.00027 141 5PZ 0.00039 -0.00014 0.00125 0.00012 0.00017 142 6PX 0.00300 0.00059 0.00894 -0.00167 0.00029 143 6PY 0.00199 -0.00036 -0.00335 0.00044 -0.00083 144 6PZ -0.00025 -0.00016 0.00075 -0.00008 0.00032 145 7D 0 0.01757 0.00031 0.00126 -0.00042 0.00026 146 7D+1 0.01720 0.00014 -0.00121 -0.00050 -0.00459 147 7D-1 -0.00349 -0.00013 0.00005 -0.00036 0.00026 148 7D+2 -0.00990 0.00162 -0.00301 0.00031 -0.00248 149 7D-2 0.00292 0.00122 0.00109 -0.00003 -0.00386 150 8D 0 0.00506 0.00035 0.00054 -0.00009 -0.00006 151 8D+1 0.00505 -0.00011 -0.00040 -0.00002 -0.00125 152 8D-1 -0.00118 -0.00009 -0.00006 -0.00006 0.00015 153 8D+2 -0.00298 0.00027 -0.00105 0.00010 -0.00062 154 8D-2 0.00033 -0.00007 -0.00014 0.00004 -0.00082 155 8 N 1S -0.00240 0.00007 0.00000 0.00000 -0.00034 156 2S 0.00419 0.00003 0.00000 0.00000 0.00115 157 3S 0.00837 -0.00040 0.00000 0.00000 0.00180 158 4PX 0.02004 -0.00057 0.00000 0.00000 0.00200 159 4PY 0.00000 0.00000 -0.00012 0.00002 0.00000 160 4PZ -0.00001 0.00000 0.00002 -0.00006 0.00000 161 5PX 0.00940 -0.00146 0.00000 0.00000 0.00230 162 5PY 0.00000 0.00000 0.00150 -0.00015 0.00000 163 5PZ 0.00000 0.00000 0.00024 0.00001 0.00000 164 9 C 1S 0.00022 -0.00004 -0.00039 0.00006 0.00033 165 2S -0.00146 0.00007 0.00096 -0.00014 -0.00037 166 3S -0.00061 -0.00017 0.00435 -0.00065 -0.00002 167 4PX -0.00532 0.00021 0.00115 -0.00018 -0.00052 168 4PY -0.00434 0.00002 -0.00125 0.00020 -0.00004 169 4PZ -0.00192 -0.00001 -0.00024 -0.00003 0.00021 170 5PX 0.00079 0.00093 0.00091 -0.00002 -0.00048 171 5PY 0.00028 -0.00039 -0.00099 0.00016 0.00021 172 5PZ -0.00059 -0.00003 -0.00017 -0.00004 0.00012 173 10 C 1S -0.00146 0.00000 0.00015 -0.00002 -0.00024 174 2S 0.00256 -0.00006 -0.00038 0.00006 0.00041 175 3S 0.00370 0.00067 -0.00058 0.00012 0.00023 176 4PX 0.00591 -0.00013 -0.00068 0.00010 0.00034 177 4PY 0.00030 -0.00002 -0.00008 0.00001 -0.00012 178 4PZ -0.00120 -0.00001 -0.00002 0.00001 0.00019 179 5PX 0.00203 0.00011 -0.00107 0.00023 0.00028 180 5PY -0.00122 -0.00013 -0.00030 0.00001 -0.00006 181 5PZ -0.00056 -0.00002 -0.00005 0.00003 0.00006 182 11 C 1S -0.00021 -0.00003 0.00000 0.00000 -0.00009 183 2S 0.00035 -0.00001 0.00000 0.00000 0.00009 184 3S 0.00260 0.00031 0.00000 0.00000 0.00019 185 4PX -0.00056 0.00006 0.00000 0.00000 0.00014 186 4PY 0.00000 0.00000 -0.00059 0.00008 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000 188 5PX -0.00030 0.00017 0.00000 0.00000 -0.00035 189 5PY 0.00000 0.00000 0.00026 -0.00012 0.00000 190 5PZ 0.00000 0.00000 0.00010 -0.00001 0.00000 191 12 C 1S -0.00146 0.00000 -0.00015 0.00002 -0.00024 192 2S 0.00256 -0.00006 0.00038 -0.00006 0.00041 193 3S 0.00370 0.00067 0.00058 -0.00012 0.00023 194 4PX 0.00592 -0.00013 0.00068 -0.00010 0.00034 195 4PY -0.00030 0.00002 -0.00009 0.00001 0.00012 196 4PZ 0.00121 0.00000 -0.00002 0.00001 -0.00019 197 5PX 0.00203 0.00011 0.00107 -0.00023 0.00028 198 5PY 0.00122 0.00013 -0.00030 0.00001 0.00006 199 5PZ 0.00057 0.00002 -0.00005 0.00003 -0.00006 200 13 C 1S 0.00022 -0.00004 0.00039 -0.00006 0.00033 201 2S -0.00146 0.00007 -0.00096 0.00014 -0.00037 202 3S -0.00061 -0.00017 -0.00435 0.00065 -0.00002 203 4PX -0.00533 0.00021 -0.00115 0.00018 -0.00052 204 4PY 0.00434 -0.00002 -0.00125 0.00020 0.00004 205 4PZ 0.00191 0.00001 -0.00024 -0.00003 -0.00021 206 5PX 0.00079 0.00093 -0.00091 0.00002 -0.00047 207 5PY -0.00028 0.00039 -0.00099 0.00016 -0.00021 208 5PZ 0.00059 0.00003 -0.00017 -0.00004 -0.00012 209 14 H 1S 0.00107 -0.00004 0.00000 0.00000 -0.00001 210 2S 0.00108 0.00002 0.00000 0.00000 -0.00022 211 15 H 1S -0.00182 0.00005 0.00034 -0.00006 -0.00059 212 2S -0.00330 -0.00043 -0.00194 0.00026 -0.00059 213 16 H 1S -0.00116 0.00003 -0.00008 0.00001 0.00003 214 2S -0.00246 -0.00009 -0.00059 0.00009 -0.00011 215 17 H 1S -0.00116 0.00003 0.00008 -0.00001 0.00003 216 2S -0.00247 -0.00009 0.00059 -0.00009 -0.00011 217 18 H 1S -0.00183 0.00005 -0.00034 0.00006 -0.00059 218 2S -0.00331 -0.00043 0.00194 -0.00026 -0.00059 96 97 98 99 100 96 5PY 0.04024 97 5PZ -0.00398 0.00274 98 6PX 0.00000 0.00000 0.00323 99 6PY -0.00528 0.00176 0.00000 0.01320 100 6PZ 0.00087 0.00016 0.00000 -0.00105 0.00085 101 7D 0 0.00000 0.00001 -0.03611 0.00000 0.00000 102 7D+1 -0.00579 0.00706 -0.00003 -0.00507 0.02057 103 7D-1 -0.00002 0.00001 -0.00245 0.00002 0.00000 104 7D+2 -0.00002 0.00000 0.00081 -0.00003 0.00001 105 7D-2 0.04813 -0.00349 -0.00001 0.05508 -0.00380 106 8D 0 0.00000 0.00000 -0.00996 0.00000 0.00000 107 8D+1 -0.00170 0.00164 -0.00001 -0.00148 0.00575 108 8D-1 -0.00001 0.00000 -0.00060 0.00001 0.00000 109 8D+2 -0.00001 0.00000 0.00036 -0.00001 0.00000 110 8D-2 0.01337 -0.00100 0.00000 0.01531 -0.00101 111 6 Ag 1S -0.00800 0.00075 0.00078 0.00542 -0.00031 112 2S -0.06995 0.00737 0.00531 0.01962 -0.00313 113 3S -0.03347 0.00443 0.00534 0.01800 -0.00224 114 4PX 0.00129 -0.00029 -0.00097 0.00172 -0.00040 115 4PY -0.00354 0.00028 -0.00104 0.00011 0.00006 116 4PZ 0.00073 -0.00015 0.00000 0.00012 0.00057 117 5PX -0.01038 0.00149 0.00198 0.00592 -0.00041 118 5PY 0.00793 -0.00069 0.00193 0.00267 -0.00029 119 5PZ -0.00247 0.00027 -0.00019 -0.00003 -0.00046 120 6PX -0.00895 0.00200 -0.00066 0.00906 -0.00094 121 6PY 0.00122 0.00049 0.00034 0.00349 -0.00037 122 6PZ -0.00170 -0.00023 -0.00014 0.00072 -0.00043 123 7D 0 0.02630 -0.00526 0.01006 0.00256 0.00156 124 7D+1 0.00448 0.01313 -0.00257 0.01955 -0.00263 125 7D-1 0.00743 0.02019 -0.00101 0.00529 0.00498 126 7D+2 0.01392 -0.00327 -0.00732 0.00109 -0.00224 127 7D-2 -0.04057 0.00426 -0.00892 -0.00712 0.00096 128 8D 0 0.00802 -0.00155 0.00260 0.00039 0.00051 129 8D+1 0.00122 0.00370 -0.00072 0.00573 -0.00073 130 8D-1 0.00219 0.00572 -0.00033 0.00140 0.00133 131 8D+2 0.00431 -0.00099 -0.00203 -0.00026 -0.00055 132 8D-2 -0.01110 0.00116 -0.00247 -0.00208 0.00027 133 7 Ag 1S 0.00000 0.00007 -0.00072 0.00048 0.00005 134 2S 0.01903 -0.00347 -0.00595 -0.01909 0.00018 135 3S 0.02467 -0.00308 -0.00446 -0.01451 0.00024 136 4PX 0.00719 -0.00088 -0.00153 0.00021 -0.00013 137 4PY -0.00028 0.00006 0.00066 -0.00052 0.00021 138 4PZ 0.00125 0.00016 0.00000 -0.00005 -0.00003 139 5PX -0.01902 0.00245 0.00056 0.00656 -0.00088 140 5PY -0.00200 0.00040 -0.00075 0.00148 -0.00018 141 5PZ -0.00311 -0.00021 -0.00016 0.00054 0.00003 142 6PX -0.01349 0.00285 -0.00044 0.01069 -0.00129 143 6PY 0.00101 -0.00057 -0.00034 -0.00244 0.00034 144 6PZ -0.00087 0.00021 -0.00007 0.00081 0.00019 145 7D 0 -0.00391 0.00009 -0.00322 0.00688 0.00075 146 7D+1 -0.00001 -0.00136 -0.00027 -0.02078 -0.00264 147 7D-1 -0.00060 -0.00106 -0.00029 0.00436 -0.00297 148 7D+2 0.00382 0.00015 -0.00106 0.00821 -0.00021 149 7D-2 0.00118 0.00060 -0.00049 -0.01133 0.00101 150 8D 0 -0.00122 0.00001 -0.00077 0.00213 0.00024 151 8D+1 0.00001 -0.00052 -0.00011 -0.00608 -0.00071 152 8D-1 -0.00011 -0.00033 -0.00010 0.00122 -0.00081 153 8D+2 0.00125 0.00003 -0.00043 0.00251 -0.00009 154 8D-2 0.00088 0.00008 -0.00018 -0.00334 0.00028 155 8 N 1S 0.00000 0.00000 0.00094 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00125 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00197 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00537 0.00002 0.00001 159 4PY 0.00047 -0.00007 0.00000 0.01154 -0.00282 160 4PZ 0.00039 0.00017 0.00000 -0.00113 0.00005 161 5PX 0.00000 0.00000 -0.00196 0.00001 0.00000 162 5PY -0.00333 0.00039 0.00000 -0.00225 0.00070 163 5PZ -0.00039 0.00008 0.00000 -0.00148 0.00027 164 9 C 1S 0.00087 -0.00012 -0.00046 0.00210 -0.00050 165 2S -0.00237 0.00033 0.00086 -0.00244 0.00077 166 3S -0.00973 0.00132 0.00126 -0.00223 0.00119 167 4PX -0.00166 0.00024 0.00397 -0.00952 0.00171 168 4PY 0.00203 -0.00033 -0.00031 -0.00308 0.00108 169 4PZ 0.00061 0.00011 -0.00076 -0.00194 0.00031 170 5PX -0.00219 0.00021 -0.00004 -0.00226 0.00075 171 5PY 0.00220 -0.00033 -0.00032 -0.00343 0.00055 172 5PZ 0.00048 0.00004 -0.00033 -0.00089 0.00013 173 10 C 1S -0.00031 0.00005 0.00020 -0.00022 0.00006 174 2S 0.00083 -0.00012 -0.00054 0.00070 -0.00021 175 3S 0.00125 -0.00019 -0.00116 0.00000 0.00009 176 4PX 0.00052 -0.00008 -0.00357 0.00672 -0.00095 177 4PY 0.00029 -0.00005 0.00071 -0.00756 0.00139 178 4PZ 0.00006 -0.00004 -0.00058 -0.00134 0.00009 179 5PX 0.00204 -0.00036 -0.00048 -0.00042 -0.00002 180 5PY 0.00092 -0.00007 0.00013 0.00117 -0.00029 181 5PZ 0.00012 -0.00005 -0.00024 0.00013 -0.00009 182 11 C 1S 0.00000 0.00000 -0.00055 0.00001 0.00000 183 2S 0.00000 0.00000 0.00101 -0.00001 0.00000 184 3S 0.00000 0.00000 0.00104 -0.00001 0.00000 185 4PX 0.00000 0.00000 0.00225 -0.00001 0.00000 186 4PY 0.00042 -0.00002 0.00000 0.01074 -0.00166 187 4PZ -0.00017 -0.00014 0.00000 0.00148 -0.00040 188 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 189 5PY -0.00035 0.00016 0.00000 0.00202 -0.00025 190 5PZ -0.00019 -0.00003 0.00000 0.00036 -0.00009 191 12 C 1S 0.00031 -0.00005 0.00020 0.00022 -0.00006 192 2S -0.00083 0.00012 -0.00054 -0.00070 0.00021 193 3S -0.00125 0.00018 -0.00116 0.00000 -0.00008 194 4PX -0.00052 0.00008 -0.00357 -0.00671 0.00096 195 4PY 0.00029 -0.00005 -0.00070 -0.00754 0.00140 196 4PZ 0.00006 -0.00004 0.00057 -0.00127 0.00008 197 5PX -0.00204 0.00036 -0.00049 0.00042 0.00002 198 5PY 0.00092 -0.00007 -0.00013 0.00117 -0.00029 199 5PZ 0.00012 -0.00005 0.00023 0.00016 -0.00009 200 13 C 1S -0.00087 0.00012 -0.00046 -0.00209 0.00050 201 2S 0.00238 -0.00033 0.00086 0.00243 -0.00077 202 3S 0.00973 -0.00132 0.00125 0.00222 -0.00119 203 4PX 0.00166 -0.00024 0.00396 0.00951 -0.00172 204 4PY 0.00203 -0.00033 0.00031 -0.00309 0.00108 205 4PZ 0.00061 0.00011 0.00076 -0.00185 0.00030 206 5PX 0.00220 -0.00021 -0.00004 0.00225 -0.00075 207 5PY 0.00220 -0.00033 0.00032 -0.00344 0.00055 208 5PZ 0.00048 0.00004 0.00033 -0.00086 0.00013 209 14 H 1S 0.00000 0.00000 -0.00120 0.00000 0.00000 210 2S 0.00000 0.00000 -0.00158 0.00001 0.00000 211 15 H 1S -0.00023 0.00005 0.00175 -0.00295 0.00030 212 2S 0.00487 -0.00062 0.00131 -0.00392 0.00014 213 16 H 1S 0.00030 -0.00004 0.00050 0.00220 -0.00047 214 2S 0.00141 -0.00018 0.00068 0.00228 -0.00053 215 17 H 1S -0.00030 0.00004 0.00050 -0.00219 0.00047 216 2S -0.00141 0.00018 0.00068 -0.00228 0.00053 217 18 H 1S 0.00023 -0.00005 0.00175 0.00294 -0.00031 218 2S -0.00487 0.00062 0.00131 0.00391 -0.00014 101 102 103 104 105 101 7D 0 0.75387 102 7D+1 0.00000 0.75415 103 7D-1 -0.00001 0.00000 0.75336 104 7D+2 -0.00105 0.00001 -0.00151 0.73846 105 7D-2 0.00000 0.00043 0.00000 0.00000 0.74939 106 8D 0 0.20720 0.00000 -0.00064 -0.00026 0.00000 107 8D+1 0.00000 0.21165 0.00000 0.00000 0.00023 108 8D-1 -0.00060 0.00000 0.21082 -0.00052 0.00000 109 8D+2 -0.00063 0.00000 -0.00047 0.20497 0.00000 110 8D-2 0.00000 0.00052 0.00000 0.00000 0.20848 111 6 Ag 1S 0.00038 0.00015 -0.00024 -0.00095 -0.00190 112 2S -0.01021 0.00023 -0.00375 -0.02629 0.00299 113 3S -0.04803 -0.01400 -0.00504 -0.05301 0.04246 114 4PX 0.00486 0.00012 0.00190 0.01388 -0.00407 115 4PY 0.00852 0.00190 0.00232 0.00379 -0.01790 116 4PZ -0.00198 0.00449 0.00862 -0.00101 0.00185 117 5PX -0.01397 -0.00035 -0.00522 -0.02401 0.00583 118 5PY -0.02046 -0.00719 -0.00571 -0.01756 0.04459 119 5PZ 0.00509 -0.01000 -0.02228 0.00326 -0.00484 120 6PX 0.00240 -0.00365 -0.00351 0.00787 0.01100 121 6PY -0.01014 -0.00510 -0.00524 -0.00909 0.00387 122 6PZ 0.00159 -0.00475 -0.00323 0.00206 -0.00004 123 7D 0 -0.01283 -0.00334 -0.00535 -0.00317 0.00925 124 7D+1 -0.00312 0.00085 0.01618 -0.00378 0.00120 125 7D-1 -0.00566 0.01630 0.02137 -0.00092 0.00520 126 7D+2 -0.00616 -0.00377 -0.00135 0.01788 0.02840 127 7D-2 0.00660 0.00086 0.00466 0.02826 -0.01024 128 8D 0 -0.00080 -0.00027 -0.00044 0.00117 0.00056 129 8D+1 -0.00021 -0.00010 0.00081 -0.00063 0.00029 130 8D-1 -0.00045 0.00179 0.00158 0.00039 0.00052 131 8D+2 -0.00131 0.00005 0.00018 0.00443 0.00326 132 8D-2 0.00016 0.00022 0.00051 0.00662 -0.00194 133 7 Ag 1S -0.00036 -0.00015 -0.00013 -0.00034 -0.00058 134 2S 0.00335 -0.00136 0.00021 -0.00444 -0.00761 135 3S 0.01468 -0.01800 -0.00476 0.00540 -0.00124 136 4PX -0.00034 -0.00046 -0.00061 -0.00281 0.00088 137 4PY -0.00012 -0.00009 0.00035 0.00149 -0.00166 138 4PZ -0.00022 0.00056 0.00032 -0.00024 0.00019 139 5PX 0.00099 -0.00145 -0.00080 0.00519 -0.00331 140 5PY -0.00116 -0.00244 -0.00149 0.00057 0.00288 141 5PZ 0.00019 0.00143 0.00027 0.00068 0.00015 142 6PX -0.00112 -0.01094 -0.00542 0.00647 0.00198 143 6PY 0.00415 0.00173 0.00313 -0.00338 -0.00217 144 6PZ 0.00029 0.00328 0.00241 0.00007 -0.00023 145 7D 0 -0.00015 0.00058 0.00064 0.00078 0.00185 146 7D+1 -0.00023 0.00185 0.00189 -0.00109 -0.00020 147 7D-1 0.00007 0.00220 -0.00040 0.00027 -0.00060 148 7D+2 0.00171 0.00014 -0.00085 -0.00211 -0.00012 149 7D-2 0.00203 -0.00006 0.00025 -0.00579 -0.00449 150 8D 0 0.00032 0.00061 0.00041 -0.00017 0.00028 151 8D+1 -0.00011 0.00138 0.00103 -0.00023 0.00035 152 8D-1 0.00002 0.00117 0.00018 0.00013 -0.00009 153 8D+2 0.00066 -0.00016 -0.00043 -0.00137 -0.00033 154 8D-2 0.00054 -0.00047 -0.00028 -0.00139 -0.00161 155 8 N 1S 0.00011 0.00000 -0.00013 -0.00106 0.00000 156 2S -0.00028 0.00000 0.00036 0.00231 0.00000 157 3S 0.00113 0.00000 0.00014 0.00369 0.00000 158 4PX -0.00054 0.00000 0.00062 0.00485 0.00000 159 4PY 0.00000 -0.00005 0.00000 0.00000 0.00014 160 4PZ 0.00000 0.00009 0.00000 0.00000 0.00000 161 5PX -0.00454 -0.00001 0.00060 0.00947 0.00000 162 5PY 0.00000 0.00072 0.00000 0.00000 -0.00119 163 5PZ 0.00000 -0.00004 0.00000 0.00001 -0.00011 164 9 C 1S -0.00007 -0.00004 -0.00002 0.00005 0.00007 165 2S -0.00003 0.00018 -0.00012 0.00001 -0.00021 166 3S 0.00086 0.00013 0.00100 0.00135 -0.00104 167 4PX 0.00032 0.00013 0.00004 -0.00023 -0.00017 168 4PY -0.00014 -0.00018 -0.00022 -0.00137 0.00002 169 4PZ -0.00002 0.00038 -0.00001 -0.00017 0.00010 170 5PX -0.00097 0.00156 -0.00048 -0.00052 -0.00106 171 5PY -0.00234 -0.00057 0.00039 0.00234 0.00013 172 5PZ -0.00034 -0.00027 -0.00016 0.00032 -0.00010 173 10 C 1S 0.00005 0.00001 -0.00002 -0.00018 -0.00002 174 2S 0.00016 -0.00007 0.00007 0.00037 0.00005 175 3S -0.00154 0.00014 -0.00040 0.00041 0.00024 176 4PX -0.00020 -0.00007 0.00006 0.00083 0.00009 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00003 178 4PZ -0.00001 -0.00001 -0.00001 0.00002 0.00003 179 5PX -0.00176 0.00112 -0.00014 0.00171 -0.00063 180 5PY 0.00010 -0.00024 -0.00046 -0.00114 0.00055 181 5PZ 0.00003 0.00017 0.00001 -0.00014 0.00016 182 11 C 1S 0.00000 0.00000 -0.00003 -0.00014 0.00000 183 2S 0.00009 0.00000 0.00000 0.00018 0.00000 184 3S -0.00063 0.00000 0.00086 0.00293 0.00000 185 4PX 0.00005 0.00000 0.00005 0.00027 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00003 187 4PZ 0.00000 -0.00030 0.00000 0.00000 -0.00007 188 5PX 0.00161 0.00000 0.00013 -0.00129 0.00000 189 5PY 0.00000 -0.00137 0.00000 0.00000 0.00111 190 5PZ 0.00000 -0.00050 0.00000 0.00000 0.00002 191 12 C 1S 0.00005 -0.00001 -0.00002 -0.00018 0.00002 192 2S 0.00016 0.00007 0.00007 0.00037 -0.00005 193 3S -0.00154 -0.00013 -0.00040 0.00041 -0.00024 194 4PX -0.00020 0.00007 0.00006 0.00083 -0.00009 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00003 196 4PZ 0.00001 -0.00001 0.00001 -0.00002 0.00003 197 5PX -0.00176 -0.00113 -0.00013 0.00170 0.00063 198 5PY -0.00010 -0.00024 0.00047 0.00113 0.00055 199 5PZ -0.00003 0.00017 -0.00001 0.00014 0.00016 200 13 C 1S -0.00007 0.00004 -0.00002 0.00005 -0.00007 201 2S -0.00003 -0.00018 -0.00012 0.00001 0.00021 202 3S 0.00087 -0.00014 0.00100 0.00135 0.00104 203 4PX 0.00032 -0.00013 0.00004 -0.00023 0.00017 204 4PY 0.00014 -0.00018 0.00022 0.00137 0.00002 205 4PZ 0.00002 0.00038 0.00001 0.00017 0.00010 206 5PX -0.00097 -0.00155 -0.00048 -0.00053 0.00107 207 5PY 0.00234 -0.00055 -0.00039 -0.00234 0.00012 208 5PZ 0.00034 -0.00027 0.00016 -0.00032 -0.00010 209 14 H 1S -0.00004 0.00000 -0.00001 0.00000 0.00000 210 2S 0.00068 0.00000 -0.00004 -0.00096 0.00000 211 15 H 1S 0.00018 0.00004 -0.00004 -0.00042 0.00005 212 2S -0.00143 -0.00064 -0.00003 0.00017 0.00054 213 16 H 1S 0.00010 -0.00003 -0.00003 -0.00037 0.00001 214 2S -0.00041 0.00019 -0.00026 -0.00066 0.00006 215 17 H 1S 0.00010 0.00003 -0.00003 -0.00037 -0.00001 216 2S -0.00041 -0.00019 -0.00026 -0.00066 -0.00006 217 18 H 1S 0.00018 -0.00004 -0.00004 -0.00042 -0.00005 218 2S -0.00143 0.00064 -0.00003 0.00018 -0.00054 106 107 108 109 110 106 8D 0 0.05709 107 8D+1 0.00000 0.05947 108 8D-1 -0.00034 0.00000 0.05910 109 8D+2 -0.00018 0.00000 -0.00016 0.05695 110 8D-2 0.00000 0.00017 0.00000 0.00000 0.05813 111 6 Ag 1S -0.00097 -0.00016 -0.00033 -0.00153 0.00181 112 2S -0.00394 0.00028 -0.00120 -0.00734 -0.00100 113 3S -0.01312 -0.00392 -0.00119 -0.01457 0.01097 114 4PX 0.00095 -0.00006 0.00036 0.00276 -0.00044 115 4PY 0.00169 0.00037 0.00045 0.00037 -0.00324 116 4PZ -0.00042 0.00109 0.00197 -0.00021 0.00035 117 5PX -0.00420 -0.00005 -0.00151 -0.00652 0.00154 118 5PY -0.00578 -0.00205 -0.00158 -0.00485 0.01230 119 5PZ 0.00140 -0.00282 -0.00622 0.00091 -0.00133 120 6PX 0.00069 -0.00105 -0.00109 0.00209 0.00280 121 6PY -0.00263 -0.00147 -0.00147 -0.00253 0.00092 122 6PZ 0.00041 -0.00124 -0.00090 0.00057 -0.00003 123 7D 0 -0.00069 -0.00049 -0.00031 0.00052 0.00136 124 7D+1 -0.00001 -0.00007 0.00068 -0.00075 0.00017 125 7D-1 -0.00044 0.00169 0.00155 0.00025 0.00059 126 7D+2 -0.00098 -0.00022 0.00011 0.00295 0.00359 127 7D-2 -0.00093 0.00006 0.00050 0.00708 -0.00064 128 8D 0 0.00058 0.00005 0.00020 0.00070 -0.00015 129 8D+1 0.00018 -0.00011 -0.00087 -0.00009 0.00003 130 8D-1 0.00020 -0.00033 -0.00083 0.00025 -0.00009 131 8D+2 -0.00018 0.00025 0.00019 0.00067 -0.00029 132 8D-2 -0.00070 0.00001 -0.00008 0.00162 0.00007 133 7 Ag 1S -0.00041 -0.00015 -0.00006 0.00019 0.00020 134 2S 0.00218 -0.00035 0.00014 -0.00210 -0.00369 135 3S 0.00451 -0.00515 -0.00139 0.00102 -0.00081 136 4PX -0.00027 -0.00021 -0.00012 -0.00042 0.00080 137 4PY -0.00028 -0.00004 0.00005 0.00053 -0.00036 138 4PZ -0.00005 0.00006 0.00001 -0.00001 0.00011 139 5PX 0.00004 -0.00033 -0.00034 0.00130 -0.00133 140 5PY -0.00006 -0.00070 -0.00035 0.00005 0.00079 141 5PZ 0.00001 0.00049 0.00017 0.00014 -0.00002 142 6PX -0.00049 -0.00317 -0.00161 0.00186 0.00053 143 6PY 0.00112 0.00052 0.00093 -0.00099 -0.00048 144 6PZ 0.00008 0.00088 0.00068 0.00001 -0.00006 145 7D 0 0.00034 0.00033 0.00028 0.00016 0.00095 146 7D+1 -0.00046 0.00149 0.00096 0.00004 0.00045 147 7D-1 -0.00003 0.00119 0.00017 0.00014 0.00003 148 7D+2 0.00053 -0.00022 -0.00043 -0.00097 0.00007 149 7D-2 -0.00011 -0.00027 -0.00021 -0.00144 -0.00209 150 8D 0 0.00018 0.00022 0.00016 -0.00004 0.00023 151 8D+1 -0.00016 0.00068 0.00044 0.00002 0.00023 152 8D-1 0.00000 0.00050 0.00012 0.00006 0.00002 153 8D+2 0.00022 -0.00011 -0.00018 -0.00050 -0.00008 154 8D-2 -0.00001 -0.00020 -0.00015 -0.00034 -0.00070 155 8 N 1S 0.00018 0.00000 -0.00002 -0.00038 0.00000 156 2S -0.00040 0.00000 0.00007 0.00081 0.00000 157 3S -0.00020 0.00000 -0.00003 0.00127 0.00000 158 4PX -0.00087 0.00000 0.00011 0.00176 0.00000 159 4PY 0.00000 0.00001 0.00000 0.00000 -0.00012 160 4PZ 0.00000 -0.00004 0.00000 0.00000 -0.00009 161 5PX -0.00180 -0.00001 0.00012 0.00287 0.00000 162 5PY 0.00000 0.00022 0.00000 0.00000 -0.00032 163 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 164 9 C 1S 0.00002 -0.00001 0.00001 -0.00003 0.00000 165 2S -0.00005 0.00004 -0.00004 0.00006 0.00002 166 3S 0.00012 0.00005 0.00028 0.00047 -0.00013 167 4PX -0.00003 0.00007 0.00000 0.00018 -0.00011 168 4PY 0.00027 -0.00007 -0.00003 -0.00065 0.00019 169 4PZ 0.00005 0.00005 -0.00001 -0.00011 0.00002 170 5PX -0.00031 0.00045 -0.00015 -0.00011 -0.00028 171 5PY -0.00063 -0.00016 0.00012 0.00061 -0.00004 172 5PZ -0.00008 -0.00011 -0.00005 0.00007 -0.00005 173 10 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 174 2S 0.00004 -0.00002 0.00001 0.00004 -0.00001 175 3S -0.00052 0.00002 -0.00014 0.00010 0.00006 176 4PX -0.00013 -0.00006 0.00001 0.00018 0.00015 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00002 178 4PZ 0.00000 0.00001 -0.00002 -0.00002 0.00001 179 5PX -0.00060 0.00032 -0.00006 0.00051 -0.00022 180 5PY 0.00009 -0.00008 -0.00013 -0.00034 0.00019 181 5PZ 0.00002 0.00006 0.00000 -0.00005 0.00005 182 11 C 1S 0.00001 0.00000 0.00000 -0.00002 0.00000 183 2S -0.00002 0.00000 -0.00002 0.00005 0.00000 184 3S -0.00042 0.00000 0.00022 0.00093 0.00000 185 4PX -0.00006 0.00000 -0.00001 0.00015 0.00000 186 4PY 0.00000 -0.00003 0.00000 0.00000 0.00013 187 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 188 5PX 0.00050 0.00000 0.00004 -0.00037 0.00000 189 5PY 0.00000 -0.00041 0.00000 0.00000 0.00037 190 5PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 191 12 C 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 192 2S 0.00004 0.00002 0.00001 0.00004 0.00001 193 3S -0.00052 -0.00002 -0.00014 0.00010 -0.00006 194 4PX -0.00013 0.00005 0.00001 0.00018 -0.00015 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00002 196 4PZ 0.00000 0.00001 0.00002 0.00002 0.00001 197 5PX -0.00060 -0.00032 -0.00005 0.00051 0.00022 198 5PY -0.00009 -0.00008 0.00013 0.00033 0.00019 199 5PZ -0.00002 0.00006 0.00000 0.00005 0.00005 200 13 C 1S 0.00002 0.00001 0.00001 -0.00003 0.00000 201 2S -0.00005 -0.00004 -0.00005 0.00006 -0.00002 202 3S 0.00012 -0.00006 0.00028 0.00047 0.00013 203 4PX -0.00003 -0.00007 0.00000 0.00018 0.00011 204 4PY -0.00027 -0.00007 0.00003 0.00065 0.00019 205 4PZ -0.00005 0.00005 0.00001 0.00011 0.00002 206 5PX -0.00032 -0.00045 -0.00015 -0.00011 0.00028 207 5PY 0.00063 -0.00016 -0.00012 -0.00061 -0.00004 208 5PZ 0.00008 -0.00011 0.00005 -0.00007 -0.00005 209 14 H 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 210 2S 0.00027 0.00000 0.00000 -0.00034 0.00000 211 15 H 1S -0.00001 0.00002 -0.00001 0.00003 -0.00007 212 2S -0.00029 -0.00018 0.00001 0.00006 -0.00001 213 16 H 1S 0.00010 0.00000 0.00000 -0.00015 -0.00003 214 2S 0.00001 0.00006 -0.00006 -0.00024 0.00001 215 17 H 1S 0.00010 0.00000 0.00000 -0.00015 0.00003 216 2S 0.00001 -0.00006 -0.00006 -0.00024 -0.00001 217 18 H 1S -0.00001 -0.00002 -0.00001 0.00003 0.00007 218 2S -0.00029 0.00018 0.00001 0.00006 0.00001 111 112 113 114 115 111 6 Ag 1S 0.98828 112 2S -0.00695 0.26889 113 3S 0.00571 0.12658 0.09605 114 4PX -0.00041 -0.00457 -0.00356 1.00178 115 4PY -0.00122 -0.01854 -0.01167 0.00038 1.00037 116 4PZ 0.00006 0.00124 0.00022 0.00034 -0.00020 117 5PX 0.00405 0.02511 0.01548 -0.00628 -0.00189 118 5PY -0.00792 0.00763 0.00856 -0.00110 -0.00182 119 5PZ 0.00120 0.00244 0.00159 -0.00110 0.00051 120 6PX 0.00209 0.02351 0.01347 -0.00054 0.00112 121 6PY 0.00200 0.00391 0.00895 0.00096 -0.00131 122 6PZ -0.00031 0.00417 0.00126 -0.00001 -0.00002 123 7D 0 -0.00146 0.02142 0.09186 0.00092 0.00007 124 7D+1 0.00045 -0.00048 -0.01079 -0.00029 0.00018 125 7D-1 -0.00020 0.00301 0.01787 0.00021 0.00000 126 7D+2 0.00058 0.00486 0.00840 -0.00208 -0.00007 127 7D-2 -0.00026 -0.00792 -0.02685 0.00025 0.00046 128 8D 0 0.00236 0.00282 0.02328 -0.00017 0.00068 129 8D+1 -0.00019 0.00011 -0.00287 0.00014 0.00002 130 8D-1 0.00039 0.00044 0.00483 0.00008 0.00014 131 8D+2 0.00078 0.00003 0.00164 0.00047 -0.00007 132 8D-2 -0.00002 -0.00238 -0.00773 0.00022 0.00010 133 7 Ag 1S 0.00013 -0.00246 -0.00620 0.00113 -0.00004 134 2S -0.00252 0.01441 -0.03357 0.02674 -0.00143 135 3S -0.00719 -0.04691 -0.05265 0.01200 -0.00031 136 4PX -0.00119 -0.02620 -0.01200 0.00260 0.00130 137 4PY -0.00009 -0.00292 -0.00206 -0.00140 -0.00047 138 4PZ -0.00014 -0.00316 -0.00143 0.00023 0.00010 139 5PX 0.00495 0.05209 0.02526 -0.00837 -0.00205 140 5PY -0.00140 0.00384 0.00546 0.00099 0.00028 141 5PZ 0.00042 0.00649 0.00309 -0.00086 -0.00023 142 6PX -0.00074 0.02695 0.01634 -0.00224 0.00101 143 6PY -0.00083 -0.00584 -0.00397 -0.00090 -0.00063 144 6PZ 0.00023 0.00042 0.00056 -0.00034 0.00023 145 7D 0 0.00030 -0.00240 -0.03547 -0.00772 -0.00021 146 7D+1 -0.00004 0.00261 0.01403 0.00535 0.00047 147 7D-1 -0.00025 -0.00252 0.00311 -0.00020 -0.00127 148 7D+2 -0.00050 0.01436 0.05552 0.01780 0.00299 149 7D-2 -0.00162 -0.01722 -0.02528 0.00119 -0.00840 150 8D 0 -0.00068 -0.00049 -0.00920 -0.00153 -0.00013 151 8D+1 0.00044 0.00041 0.00372 0.00099 0.00012 152 8D-1 -0.00013 -0.00076 0.00086 0.00002 -0.00033 153 8D+2 0.00187 0.00314 0.01519 0.00302 0.00079 154 8D-2 -0.00027 -0.00649 -0.00773 0.00027 -0.00186 155 8 N 1S -0.00014 -0.00107 0.00132 0.00076 0.00026 156 2S 0.00033 0.00221 -0.00227 -0.00180 -0.00063 157 3S -0.00043 0.00533 -0.00236 -0.00281 -0.00111 158 4PX 0.00019 0.00316 -0.00615 -0.00396 -0.00114 159 4PY -0.00014 -0.00032 0.00813 0.00013 0.00001 160 4PZ -0.00003 0.00014 0.00440 0.00000 -0.00002 161 5PX 0.00089 0.00300 -0.00300 -0.00342 -0.00085 162 5PY 0.00030 0.00566 0.00473 -0.00090 -0.00016 163 5PZ 0.00005 0.00101 0.00223 -0.00014 -0.00001 164 9 C 1S -0.00007 -0.00139 -0.00222 0.00031 0.00003 165 2S 0.00035 0.00348 0.00284 -0.00080 -0.00002 166 3S 0.00021 0.01627 0.01161 -0.00406 -0.00067 167 4PX 0.00017 0.00441 0.00642 -0.00095 -0.00012 168 4PY -0.00019 -0.00610 -0.01262 0.00229 0.00043 169 4PZ -0.00005 -0.00121 -0.00123 0.00030 0.00004 170 5PX 0.00096 0.00302 0.00221 -0.00079 0.00005 171 5PY 0.00063 -0.00227 -0.00402 0.00096 -0.00016 172 5PZ 0.00011 -0.00064 -0.00075 0.00014 -0.00001 173 10 C 1S 0.00013 0.00053 -0.00066 -0.00002 0.00004 174 2S -0.00033 -0.00111 0.00011 0.00004 -0.00010 175 3S 0.00090 -0.00111 -0.00353 0.00017 -0.00017 176 4PX 0.00006 -0.00185 -0.00711 -0.00006 -0.00013 177 4PY 0.00005 -0.00040 0.00104 -0.00001 0.00001 178 4PZ 0.00001 -0.00009 -0.00074 -0.00002 0.00000 179 5PX 0.00049 -0.00283 -0.00228 0.00010 -0.00004 180 5PY -0.00031 -0.00287 -0.00082 0.00079 0.00027 181 5PZ -0.00006 -0.00045 -0.00058 0.00010 0.00003 182 11 C 1S 0.00004 -0.00014 -0.00113 0.00009 0.00005 183 2S -0.00008 0.00036 0.00159 -0.00016 -0.00011 184 3S 0.00043 0.00243 0.00094 -0.00138 -0.00048 185 4PX -0.00007 0.00033 0.00234 -0.00021 -0.00010 186 4PY -0.00008 -0.00188 -0.00579 0.00053 0.00001 187 4PZ 0.00000 0.00017 -0.00123 0.00006 0.00002 188 5PX -0.00040 0.00005 0.00047 0.00016 0.00012 189 5PY -0.00008 0.00071 -0.00215 0.00017 -0.00013 190 5PZ 0.00002 0.00041 -0.00032 0.00002 0.00000 191 12 C 1S 0.00007 -0.00035 -0.00164 0.00025 0.00005 192 2S -0.00009 0.00131 0.00202 -0.00066 -0.00010 193 3S 0.00070 0.00151 0.00316 -0.00117 -0.00033 194 4PX 0.00016 0.00213 0.00580 -0.00133 -0.00021 195 4PY 0.00002 -0.00020 -0.00203 0.00005 0.00002 196 4PZ -0.00001 -0.00013 0.00016 0.00001 0.00000 197 5PX 0.00046 0.00376 0.00137 -0.00109 -0.00035 198 5PY 0.00019 -0.00172 -0.00127 -0.00033 0.00000 199 5PZ -0.00001 -0.00031 -0.00027 -0.00004 0.00000 200 13 C 1S 0.00004 0.00093 -0.00045 -0.00038 0.00000 201 2S -0.00017 -0.00249 0.00066 0.00095 -0.00005 202 3S -0.00072 -0.01202 -0.00894 0.00250 0.00002 203 4PX -0.00013 -0.00234 -0.00599 0.00115 -0.00002 204 4PY -0.00005 -0.00227 -0.01399 -0.00014 -0.00044 205 4PZ -0.00005 -0.00068 0.00005 -0.00002 -0.00009 206 5PX 0.00024 -0.00358 -0.00292 0.00076 -0.00016 207 5PY -0.00073 -0.00014 -0.00300 0.00126 -0.00039 208 5PZ -0.00006 -0.00045 0.00013 0.00018 -0.00004 209 14 H 1S 0.00003 -0.00016 -0.00068 -0.00001 0.00001 210 2S -0.00017 -0.00055 -0.00073 0.00023 0.00017 211 15 H 1S -0.00006 0.00072 0.00609 -0.00013 0.00004 212 2S -0.00003 -0.00740 -0.00076 0.00257 0.00038 213 16 H 1S -0.00017 -0.00066 0.00052 0.00035 0.00007 214 2S -0.00021 -0.00358 -0.00097 0.00110 0.00033 215 17 H 1S -0.00004 -0.00004 -0.00039 0.00020 0.00011 216 2S 0.00000 0.00178 0.00121 0.00034 0.00016 217 18 H 1S -0.00001 -0.00084 -0.00468 0.00062 0.00009 218 2S 0.00052 0.00434 0.00198 -0.00067 0.00054 116 117 118 119 120 116 4PZ 0.99811 117 5PX -0.00090 0.02205 118 5PY 0.00056 0.00089 0.01023 119 5PZ 0.00536 0.00205 -0.00078 0.00241 120 6PX -0.00011 0.00912 -0.00024 0.00074 0.01183 121 6PY 0.00006 0.00252 0.00251 -0.00014 0.00394 122 6PZ -0.00181 0.00072 -0.00029 0.00050 0.00099 123 7D 0 0.00002 -0.01176 0.02459 -0.00235 -0.01905 124 7D+1 -0.00026 0.00817 -0.00078 0.00225 0.02546 125 7D-1 0.00025 -0.00101 0.00559 -0.00674 0.00708 126 7D+2 -0.00006 0.02555 0.02358 0.00117 0.03060 127 7D-2 0.00020 -0.02580 0.00008 -0.00014 -0.02588 128 8D 0 -0.00022 -0.00324 0.00643 -0.00069 -0.00542 129 8D+1 -0.00003 0.00228 -0.00019 0.00049 0.00737 130 8D-1 0.00084 -0.00034 0.00153 -0.00160 0.00200 131 8D+2 0.00004 0.00676 0.00643 0.00029 0.00824 132 8D-2 0.00007 -0.00734 -0.00001 -0.00009 -0.00740 133 7 Ag 1S 0.00013 -0.00477 -0.00155 -0.00039 0.00158 134 2S 0.00300 -0.05277 0.00075 -0.00622 -0.01823 135 3S 0.00118 -0.02542 0.00254 -0.00294 -0.01107 136 4PX 0.00023 -0.00783 -0.00128 -0.00084 -0.00043 137 4PY -0.00009 0.00227 0.00025 0.00021 -0.00111 138 4PZ -0.00015 -0.00064 0.00007 -0.00030 -0.00031 139 5PX -0.00069 0.01594 -0.00038 0.00197 0.01047 140 5PY -0.00013 0.00070 -0.00100 0.00044 0.00212 141 5PZ -0.00029 0.00185 -0.00032 0.00037 0.00128 142 6PX -0.00043 0.01310 -0.00165 0.00154 0.01249 143 6PY -0.00001 -0.00210 0.00018 0.00010 -0.00314 144 6PZ 0.00052 0.00152 -0.00021 -0.00027 0.00106 145 7D 0 -0.00262 0.02179 0.00265 0.00749 0.00824 146 7D+1 -0.00665 -0.01621 -0.00181 0.01856 -0.02155 147 7D-1 0.00005 -0.00053 0.00276 -0.00145 0.00567 148 7D+2 0.00287 -0.04903 -0.00008 -0.00843 -0.00149 149 7D-2 0.00013 0.00095 0.01282 -0.00032 -0.00264 150 8D 0 -0.00058 0.00654 0.00083 0.00216 0.00231 151 8D+1 -0.00166 -0.00463 -0.00053 0.00528 -0.00624 152 8D-1 -0.00003 -0.00019 0.00079 -0.00039 0.00166 153 8D+2 0.00052 -0.01369 -0.00005 -0.00236 -0.00005 154 8D-2 0.00002 0.00016 0.00353 -0.00011 -0.00075 155 8 N 1S 0.00003 -0.00173 -0.00014 -0.00010 -0.00232 156 2S -0.00007 0.00416 0.00034 0.00026 0.00398 157 3S -0.00006 0.00727 0.00091 0.00040 0.00649 158 4PX -0.00017 0.00993 -0.00019 0.00061 0.01158 159 4PY 0.00002 -0.00134 0.00037 -0.00023 0.01080 160 4PZ -0.00007 -0.00034 0.00057 0.00018 -0.00076 161 5PX -0.00021 0.00738 0.00034 0.00047 0.00676 162 5PY -0.00008 0.00237 -0.00009 0.00033 -0.00190 163 5PZ -0.00004 0.00026 0.00018 0.00020 -0.00121 164 9 C 1S 0.00004 -0.00041 -0.00009 -0.00009 0.00281 165 2S -0.00011 0.00148 -0.00015 0.00026 -0.00339 166 3S -0.00046 0.00992 -0.00031 0.00144 -0.00216 167 4PX -0.00013 0.00225 0.00097 0.00032 -0.01363 168 4PY 0.00020 -0.00436 -0.00068 -0.00041 -0.00417 169 4PZ -0.00004 -0.00055 0.00001 0.00020 -0.00059 170 5PX -0.00013 0.00194 -0.00030 0.00030 -0.00207 171 5PY 0.00012 -0.00319 0.00018 -0.00044 -0.00305 172 5PZ -0.00005 -0.00039 0.00006 -0.00001 -0.00026 173 10 C 1S -0.00001 -0.00002 0.00004 0.00001 -0.00015 174 2S 0.00004 0.00007 0.00001 -0.00005 0.00120 175 3S 0.00007 -0.00046 -0.00020 -0.00019 0.00168 176 4PX 0.00006 -0.00004 -0.00089 -0.00012 0.01141 177 4PY 0.00000 -0.00016 0.00030 -0.00002 -0.00835 178 4PZ 0.00000 0.00014 -0.00015 0.00010 -0.00023 179 5PX 0.00003 -0.00063 0.00028 -0.00022 0.00073 180 5PY 0.00008 -0.00139 -0.00006 -0.00018 0.00050 181 5PZ 0.00002 -0.00012 -0.00011 0.00004 0.00047 182 11 C 1S 0.00000 -0.00012 -0.00008 -0.00002 0.00117 183 2S 0.00000 0.00026 0.00018 0.00002 -0.00186 184 3S -0.00007 0.00258 0.00061 0.00016 -0.00058 185 4PX -0.00001 0.00047 0.00010 0.00005 -0.00366 186 4PY 0.00007 -0.00121 -0.00070 -0.00015 0.00944 187 4PZ 0.00007 -0.00002 -0.00028 -0.00016 0.00131 188 5PX 0.00001 -0.00042 -0.00001 -0.00002 -0.00072 189 5PY 0.00005 -0.00005 -0.00024 -0.00001 0.00182 190 5PZ 0.00003 0.00004 -0.00010 -0.00005 0.00032 191 12 C 1S 0.00002 -0.00059 0.00003 -0.00009 0.00027 192 2S -0.00006 0.00157 -0.00014 0.00020 -0.00012 193 3S -0.00013 0.00263 -0.00009 0.00036 0.00206 194 4PX -0.00013 0.00300 0.00053 0.00036 -0.00053 195 4PY 0.00000 0.00010 0.00018 -0.00001 -0.00513 196 4PZ 0.00003 0.00000 0.00010 -0.00026 -0.00203 197 5PX -0.00010 0.00292 -0.00018 0.00037 0.00190 198 5PY 0.00001 0.00047 0.00010 -0.00001 0.00155 199 5PZ 0.00003 0.00008 0.00001 -0.00013 -0.00020 200 13 C 1S -0.00005 0.00116 -0.00028 0.00017 -0.00098 201 2S 0.00014 -0.00260 0.00077 -0.00040 0.00085 202 3S 0.00040 -0.00720 0.00183 -0.00133 0.00037 203 4PX 0.00017 -0.00291 0.00004 -0.00051 0.00359 204 4PY 0.00013 0.00129 -0.00002 -0.00016 -0.00211 205 4PZ -0.00003 0.00003 0.00041 -0.00015 -0.00268 206 5PX 0.00010 -0.00194 0.00019 -0.00027 0.00199 207 5PY 0.00023 -0.00268 0.00079 -0.00050 -0.00383 208 5PZ -0.00002 -0.00043 0.00026 -0.00009 -0.00134 209 14 H 1S 0.00000 -0.00004 -0.00004 0.00000 0.00176 210 2S 0.00001 -0.00058 -0.00021 -0.00002 0.00191 211 15 H 1S -0.00004 -0.00020 0.00054 0.00001 -0.00524 212 2S 0.00024 -0.00726 0.00074 -0.00091 -0.00682 213 16 H 1S 0.00002 -0.00061 0.00001 -0.00004 0.00104 214 2S 0.00008 -0.00231 0.00000 -0.00024 0.00046 215 17 H 1S 0.00000 -0.00037 -0.00016 -0.00002 -0.00284 216 2S -0.00003 -0.00054 -0.00033 0.00006 -0.00338 217 18 H 1S 0.00007 -0.00116 -0.00027 -0.00017 0.00007 218 2S -0.00022 0.00194 -0.00148 0.00057 0.00116 121 122 123 124 125 121 6PY 0.00489 122 6PZ 0.00008 0.00087 123 7D 0 0.02634 -0.00196 0.75191 124 7D+1 0.01186 0.01298 -0.00024 0.75193 125 7D-1 0.01109 -0.01637 0.00011 -0.00035 0.75142 126 7D+2 0.02456 0.00128 -0.00065 -0.00070 -0.00077 127 7D-2 -0.01100 0.00088 0.00118 0.00042 -0.00050 128 8D 0 0.00725 -0.00057 0.20891 0.00066 -0.00067 129 8D+1 0.00348 0.00366 0.00051 0.21256 -0.00008 130 8D-1 0.00319 -0.00461 -0.00054 -0.00015 0.21297 131 8D+2 0.00684 0.00031 -0.00006 -0.00082 -0.00032 132 8D-2 -0.00303 0.00025 0.00041 0.00035 0.00004 133 7 Ag 1S -0.00047 -0.00014 0.00036 -0.00003 0.00027 134 2S -0.00530 -0.00008 -0.00244 0.00179 0.00227 135 3S -0.00409 -0.00048 -0.03457 0.01210 -0.00448 136 4PX 0.00134 -0.00027 0.00789 -0.00548 -0.00024 137 4PY -0.00056 -0.00017 -0.00012 0.00043 0.00131 138 4PZ 0.00001 0.00053 0.00265 0.00669 0.00012 139 5PX 0.00194 0.00142 -0.02287 0.01660 -0.00064 140 5PY 0.00075 0.00020 0.00250 -0.00172 -0.00292 141 5PZ -0.00002 -0.00028 -0.00747 -0.01841 -0.00171 142 6PX 0.00530 0.00136 -0.01594 0.02475 0.00822 143 6PY -0.00236 -0.00032 -0.00290 -0.01190 -0.00681 144 6PZ 0.00037 -0.00026 -0.00075 -0.00477 0.00235 145 7D 0 -0.00698 0.00016 -0.00924 0.00899 -0.00015 146 7D+1 -0.01203 0.00429 0.00894 0.02222 0.00000 147 7D-1 0.00564 0.00254 0.00025 0.00031 -0.00590 148 7D+2 0.00156 -0.00243 0.00752 -0.00883 -0.00069 149 7D-2 -0.01424 -0.00109 0.00191 -0.00057 0.00442 150 8D 0 -0.00188 0.00000 -0.00054 0.00050 -0.00016 151 8D+1 -0.00354 0.00113 0.00046 0.00077 -0.00045 152 8D-1 0.00165 0.00067 0.00030 0.00054 -0.00071 153 8D+2 0.00065 -0.00065 0.00053 -0.00050 -0.00042 154 8D-2 -0.00390 -0.00031 0.00117 0.00020 0.00047 155 8 N 1S -0.00171 -0.00019 0.00025 -0.00027 -0.00008 156 2S 0.00270 0.00030 -0.00080 0.00062 0.00010 157 3S 0.00459 0.00053 0.00071 0.00134 0.00117 158 4PX 0.00739 0.00108 -0.00113 0.00124 0.00039 159 4PY 0.00992 0.00083 -0.00001 -0.00005 0.00000 160 4PZ 0.00104 0.00165 0.00006 0.00023 -0.00008 161 5PX 0.00442 0.00058 -0.00365 0.00153 -0.00087 162 5PY -0.00252 -0.00031 -0.00036 -0.00002 -0.00029 163 5PZ -0.00046 0.00060 -0.00012 0.00000 0.00008 164 9 C 1S 0.00231 0.00040 0.00014 -0.00010 0.00001 165 2S -0.00350 -0.00047 -0.00047 0.00045 -0.00004 166 3S -0.00499 -0.00026 -0.00175 0.00109 -0.00031 167 4PX -0.01096 -0.00117 -0.00042 0.00038 -0.00001 168 4PY -0.00412 -0.00036 0.00093 -0.00092 -0.00004 169 4PZ 0.00004 -0.00047 0.00022 0.00026 -0.00024 170 5PX -0.00285 -0.00029 -0.00025 -0.00110 -0.00073 171 5PY -0.00203 -0.00022 -0.00287 -0.00017 -0.00082 172 5PZ 0.00001 -0.00032 -0.00022 -0.00049 0.00012 173 10 C 1S -0.00030 0.00009 0.00001 0.00000 -0.00001 174 2S 0.00125 -0.00001 0.00024 -0.00002 0.00006 175 3S 0.00071 0.00004 -0.00150 0.00021 0.00007 176 4PX 0.00827 0.00092 0.00008 0.00002 0.00008 177 4PY -0.00669 -0.00095 0.00000 -0.00003 -0.00001 178 4PZ -0.00027 -0.00122 0.00000 0.00006 0.00001 179 5PX 0.00101 -0.00003 0.00006 -0.00148 -0.00078 180 5PY 0.00086 0.00009 0.00123 0.00051 0.00074 181 5PZ 0.00034 -0.00046 0.00016 0.00036 -0.00007 182 11 C 1S 0.00123 0.00024 0.00005 -0.00003 -0.00001 183 2S -0.00212 -0.00036 0.00004 0.00012 0.00007 184 3S -0.00144 -0.00017 -0.00157 0.00011 -0.00064 185 4PX -0.00414 -0.00061 -0.00008 0.00009 0.00001 186 4PY 0.00556 0.00096 0.00031 -0.00017 -0.00001 187 4PZ 0.00056 -0.00007 -0.00005 -0.00024 0.00016 188 5PX -0.00036 -0.00004 0.00120 -0.00005 0.00020 189 5PY 0.00051 0.00022 -0.00162 0.00184 0.00079 190 5PZ 0.00004 -0.00008 -0.00024 -0.00019 0.00035 191 12 C 1S 0.00015 0.00011 0.00013 -0.00008 -0.00001 192 2S -0.00018 -0.00012 0.00000 0.00020 0.00002 193 3S 0.00175 0.00015 -0.00253 0.00067 0.00027 194 4PX 0.00287 -0.00020 -0.00051 0.00043 0.00005 195 4PY -0.00331 -0.00043 0.00009 -0.00005 0.00000 196 4PZ -0.00137 0.00118 -0.00002 -0.00010 0.00001 197 5PX 0.00047 0.00014 -0.00356 0.00178 0.00056 198 5PY 0.00148 0.00014 -0.00017 0.00071 -0.00023 199 5PZ -0.00016 0.00044 -0.00003 0.00049 -0.00021 200 13 C 1S -0.00098 -0.00002 -0.00017 0.00012 -0.00001 201 2S 0.00182 0.00001 0.00020 -0.00014 0.00010 202 3S 0.00363 0.00006 0.00294 -0.00154 -0.00048 203 4PX -0.00043 0.00049 0.00055 -0.00034 0.00004 204 4PY -0.00508 -0.00042 0.00033 -0.00001 0.00029 205 4PZ -0.00170 0.00201 0.00013 0.00037 -0.00021 206 5PX 0.00207 0.00026 -0.00298 0.00151 0.00093 207 5PY -0.00266 -0.00045 0.00111 0.00000 0.00122 208 5PZ -0.00073 0.00061 0.00026 -0.00093 0.00047 209 14 H 1S 0.00193 0.00021 0.00002 -0.00001 0.00000 210 2S 0.00238 0.00025 0.00065 -0.00007 0.00017 211 15 H 1S -0.00329 -0.00051 0.00001 0.00003 -0.00003 212 2S -0.00277 -0.00059 -0.00048 -0.00054 -0.00004 213 16 H 1S 0.00109 0.00022 0.00016 -0.00012 -0.00001 214 2S 0.00100 0.00014 0.00095 -0.00048 0.00005 215 17 H 1S -0.00258 -0.00018 0.00012 -0.00008 -0.00004 216 2S -0.00330 -0.00026 -0.00070 -0.00011 0.00014 217 18 H 1S -0.00230 0.00005 0.00029 -0.00016 0.00000 218 2S -0.00240 0.00014 -0.00058 -0.00055 -0.00078 126 127 128 129 130 126 7D+2 0.74560 127 7D-2 -0.00353 0.73959 128 8D 0 0.00010 0.00011 0.05816 129 8D+1 -0.00078 0.00031 0.00035 0.06018 130 8D-1 -0.00041 0.00000 -0.00034 -0.00003 0.06044 131 8D+2 0.20890 -0.00096 0.00008 -0.00040 -0.00014 132 8D-2 -0.00100 0.20686 0.00006 0.00015 0.00005 133 7 Ag 1S -0.00051 0.00174 -0.00068 0.00045 0.00015 134 2S 0.01171 0.02004 -0.00068 0.00020 0.00070 135 3S 0.04976 0.03150 -0.00881 0.00321 -0.00117 136 4PX -0.01731 0.00140 0.00153 -0.00099 0.00004 137 4PY 0.00235 0.00832 -0.00007 0.00011 0.00033 138 4PZ -0.00292 0.00011 0.00058 0.00166 -0.00002 139 5PX 0.04774 0.00069 -0.00673 0.00468 -0.00025 140 5PY 0.00164 -0.01342 0.00076 -0.00050 -0.00083 141 5PZ 0.00846 -0.00017 -0.00214 -0.00521 -0.00046 142 6PX 0.00517 -0.00314 -0.00451 0.00716 0.00242 143 6PY -0.00093 0.01415 -0.00075 -0.00348 -0.00200 144 6PZ 0.00267 -0.00103 -0.00016 -0.00127 0.00061 145 7D 0 0.00755 -0.00190 -0.00051 0.00049 -0.00026 146 7D+1 -0.00859 0.00045 0.00040 0.00067 -0.00048 147 7D-1 0.00038 0.00432 0.00020 0.00048 -0.00067 148 7D+2 -0.02533 -0.00009 -0.00044 -0.00042 -0.00042 149 7D-2 0.00010 0.02829 0.00128 -0.00003 0.00065 150 8D 0 -0.00032 -0.00136 0.00043 -0.00043 -0.00010 151 8D+1 -0.00040 0.00004 -0.00046 -0.00139 -0.00026 152 8D-1 0.00035 0.00063 0.00012 0.00026 0.00009 153 8D+2 -0.00342 -0.00068 -0.00053 0.00044 -0.00018 154 8D-2 0.00180 0.00564 0.00055 0.00010 -0.00004 155 8 N 1S -0.00084 0.00080 0.00005 -0.00008 -0.00002 156 2S 0.00216 -0.00202 -0.00014 0.00016 0.00002 157 3S 0.00364 -0.00253 0.00033 0.00038 0.00032 158 4PX 0.00381 -0.00382 0.00006 0.00031 0.00011 159 4PY -0.00016 -0.00013 0.00003 -0.00004 -0.00001 160 4PZ -0.00004 -0.00001 -0.00005 -0.00001 0.00001 161 5PX 0.00129 -0.00395 -0.00089 0.00041 -0.00026 162 5PY 0.00200 -0.00085 -0.00020 0.00005 -0.00012 163 5PZ 0.00023 -0.00024 -0.00009 -0.00005 0.00003 164 9 C 1S -0.00038 0.00007 0.00011 -0.00006 0.00001 165 2S 0.00112 -0.00009 -0.00024 0.00017 -0.00002 166 3S 0.00368 -0.00260 -0.00071 0.00035 -0.00014 167 4PX 0.00145 -0.00030 -0.00046 0.00016 -0.00006 168 4PY -0.00267 0.00194 0.00036 -0.00026 0.00003 169 4PZ -0.00031 0.00030 0.00006 0.00007 -0.00007 170 5PX 0.00149 -0.00168 -0.00008 -0.00028 -0.00022 171 5PY -0.00066 -0.00162 -0.00083 -0.00005 -0.00025 172 5PZ -0.00009 0.00000 -0.00006 -0.00012 0.00003 173 10 C 1S 0.00001 0.00012 -0.00009 0.00002 -0.00002 174 2S -0.00001 -0.00021 0.00021 -0.00004 0.00004 175 3S 0.00030 -0.00187 -0.00027 0.00006 0.00005 176 4PX -0.00014 -0.00051 0.00028 -0.00001 0.00006 177 4PY -0.00004 0.00002 0.00001 0.00001 0.00001 178 4PZ 0.00001 -0.00003 0.00002 0.00004 -0.00001 179 5PX 0.00069 -0.00044 0.00007 -0.00041 -0.00023 180 5PY -0.00180 0.00159 0.00035 0.00016 0.00023 181 5PZ -0.00022 0.00017 0.00005 0.00010 -0.00003 182 11 C 1S -0.00015 0.00013 -0.00001 -0.00001 -0.00001 183 2S 0.00038 -0.00024 0.00002 0.00005 0.00003 184 3S 0.00161 -0.00225 -0.00042 0.00002 -0.00019 185 4PX 0.00036 -0.00032 0.00003 0.00002 0.00001 186 4PY -0.00046 0.00015 0.00017 -0.00006 0.00002 187 4PZ -0.00010 -0.00005 0.00002 -0.00005 0.00004 188 5PX -0.00021 0.00058 0.00035 -0.00002 0.00006 189 5PY -0.00106 -0.00063 -0.00044 0.00052 0.00024 190 5PZ -0.00014 -0.00012 -0.00006 -0.00005 0.00010 191 12 C 1S -0.00022 0.00013 -0.00001 -0.00001 -0.00001 192 2S 0.00052 -0.00038 0.00007 0.00005 0.00001 193 3S 0.00227 -0.00024 -0.00062 0.00016 0.00009 194 4PX 0.00100 -0.00059 -0.00006 0.00008 -0.00001 195 4PY 0.00001 0.00003 -0.00004 0.00000 -0.00001 196 4PZ 0.00001 0.00003 -0.00001 -0.00001 -0.00001 197 5PX 0.00049 -0.00130 -0.00098 0.00050 0.00017 198 5PY -0.00075 -0.00037 0.00002 0.00018 -0.00005 199 5PZ -0.00015 0.00000 0.00001 0.00015 -0.00007 200 13 C 1S 0.00020 0.00000 -0.00004 0.00003 0.00000 201 2S -0.00044 -0.00001 0.00001 -0.00004 0.00002 202 3S -0.00247 -0.00017 0.00087 -0.00048 -0.00014 203 4PX -0.00043 -0.00011 0.00005 -0.00006 0.00003 204 4PY 0.00088 -0.00094 0.00015 0.00005 0.00009 205 4PZ 0.00016 -0.00003 0.00002 0.00009 -0.00005 206 5PX -0.00005 0.00000 -0.00076 0.00039 0.00030 207 5PY 0.00123 -0.00040 0.00023 0.00005 0.00033 208 5PZ 0.00037 -0.00002 0.00005 -0.00028 0.00014 209 14 H 1S -0.00009 0.00004 0.00001 0.00000 0.00000 210 2S -0.00054 0.00072 0.00021 -0.00003 0.00005 211 15 H 1S 0.00012 0.00014 -0.00016 0.00003 -0.00004 212 2S -0.00278 0.00186 -0.00027 -0.00014 -0.00002 213 16 H 1S -0.00034 0.00031 0.00004 -0.00005 -0.00001 214 2S -0.00159 0.00163 0.00025 -0.00014 0.00002 215 17 H 1S -0.00024 0.00023 0.00001 -0.00001 -0.00001 216 2S -0.00043 0.00038 -0.00028 -0.00001 0.00004 217 18 H 1S -0.00038 0.00022 0.00003 -0.00001 0.00001 218 2S -0.00127 0.00111 -0.00023 -0.00013 -0.00021 131 132 133 134 135 131 8D+2 0.05863 132 8D-2 -0.00029 0.05792 133 7 Ag 1S 0.00193 0.00038 0.98787 134 2S 0.00285 0.00753 -0.00776 0.27311 135 3S 0.01402 0.00947 0.00400 0.12673 0.09726 136 4PX -0.00261 0.00038 0.00041 0.00452 0.00498 137 4PY 0.00064 0.00185 -0.00124 -0.01850 -0.01243 138 4PZ -0.00050 0.00002 -0.00005 -0.00094 0.00006 139 5PX 0.01286 0.00002 -0.00418 -0.03099 -0.02168 140 5PY 0.00043 -0.00373 -0.00874 0.00418 0.00636 141 5PZ 0.00231 -0.00007 -0.00117 -0.00312 -0.00230 142 6PX 0.00093 -0.00094 -0.00099 -0.03204 -0.01960 143 6PY -0.00008 0.00385 0.00172 0.00217 0.00806 144 6PZ 0.00071 -0.00030 0.00032 -0.00469 -0.00160 145 7D 0 0.00059 -0.00149 -0.00176 0.02139 0.09367 146 7D+1 -0.00032 -0.00018 0.00042 -0.00118 -0.01221 147 7D-1 0.00035 0.00049 0.00019 -0.00257 -0.01542 148 7D+2 -0.00314 -0.00170 0.00112 0.00805 0.01291 149 7D-2 0.00114 0.00571 -0.00003 0.00355 0.02047 150 8D 0 -0.00049 -0.00067 0.00240 0.00263 0.02381 151 8D+1 0.00048 -0.00008 -0.00020 0.00004 -0.00320 152 8D-1 0.00016 -0.00003 -0.00035 -0.00047 -0.00424 153 8D+2 0.00016 -0.00065 0.00108 0.00220 0.00368 154 8D-2 0.00081 0.00096 -0.00007 0.00127 0.00609 155 8 N 1S -0.00028 0.00024 -0.00001 0.00466 0.00101 156 2S 0.00069 -0.00057 -0.00023 -0.01070 -0.00138 157 3S 0.00112 -0.00078 0.00025 -0.01970 -0.00377 158 4PX 0.00110 -0.00103 -0.00045 -0.02162 0.00098 159 4PY 0.00000 0.00002 0.00025 0.00101 -0.00349 160 4PZ -0.00002 -0.00002 0.00002 -0.00012 0.00110 161 5PX 0.00046 -0.00121 0.00086 -0.02118 -0.00333 162 5PY 0.00057 -0.00037 -0.00285 -0.01094 -0.00567 163 5PZ 0.00006 -0.00010 -0.00042 -0.00167 -0.00015 164 9 C 1S -0.00012 0.00008 0.00012 0.00306 0.00275 165 2S 0.00031 -0.00012 -0.00030 -0.00767 -0.00493 166 3S 0.00084 -0.00105 -0.00089 -0.03630 -0.01771 167 4PX 0.00021 -0.00017 -0.00069 -0.00977 -0.01012 168 4PY -0.00066 0.00060 0.00046 0.01647 0.01449 169 4PZ -0.00009 0.00013 0.00001 0.00185 0.00351 170 5PX 0.00047 -0.00057 -0.00402 -0.00782 -0.00391 171 5PY -0.00009 -0.00044 -0.00098 0.01090 0.00636 172 5PZ -0.00002 0.00002 -0.00015 0.00140 0.00163 173 10 C 1S -0.00001 0.00000 -0.00015 -0.00066 -0.00011 174 2S 0.00002 -0.00002 0.00029 0.00112 0.00169 175 3S 0.00021 -0.00048 -0.00151 0.00430 0.00685 176 4PX 0.00015 -0.00012 0.00044 0.00264 0.00711 177 4PY -0.00003 -0.00001 -0.00016 0.00034 0.00548 178 4PZ 0.00000 0.00003 -0.00006 -0.00010 0.00145 179 5PX 0.00034 -0.00014 -0.00157 0.00123 0.00079 180 5PY -0.00052 0.00050 0.00153 0.00409 0.00263 181 5PZ -0.00006 0.00007 0.00020 0.00037 0.00041 182 11 C 1S -0.00006 0.00003 0.00006 0.00074 0.00036 183 2S 0.00013 -0.00008 -0.00014 -0.00161 -0.00036 184 3S 0.00046 -0.00069 0.00027 -0.00774 -0.00183 185 4PX 0.00008 -0.00005 -0.00002 -0.00155 -0.00038 186 4PY 0.00000 0.00007 0.00034 0.00403 0.00230 187 4PZ -0.00001 0.00001 0.00006 0.00071 0.00003 188 5PX -0.00009 0.00018 -0.00021 0.00197 0.00017 189 5PY -0.00035 -0.00013 0.00190 0.00236 0.00463 190 5PZ -0.00004 -0.00003 0.00025 0.00045 0.00051 191 12 C 1S -0.00007 0.00004 0.00011 0.00177 0.00233 192 2S 0.00017 -0.00013 -0.00034 -0.00456 -0.00410 193 3S 0.00064 -0.00004 0.00119 -0.00567 -0.00476 194 4PX 0.00022 -0.00022 -0.00024 -0.00784 -0.01497 195 4PY -0.00004 -0.00002 -0.00020 0.00052 0.00835 196 4PZ 0.00000 -0.00001 0.00003 0.00013 0.00035 197 5PX 0.00006 -0.00037 0.00196 -0.00707 -0.00142 198 5PY -0.00023 -0.00005 0.00184 0.00026 0.00213 199 5PZ -0.00005 0.00001 0.00025 0.00005 -0.00001 200 13 C 1S 0.00004 0.00000 -0.00027 -0.00290 0.00080 201 2S -0.00012 0.00000 0.00056 0.00656 -0.00130 202 3S -0.00056 0.00006 0.00119 0.02365 0.00946 203 4PX -0.00007 0.00002 0.00042 0.00760 0.01613 204 4PY 0.00024 -0.00029 0.00016 0.00074 0.01456 205 4PZ 0.00004 -0.00003 0.00005 -0.00013 0.00178 206 5PX -0.00008 0.00016 0.00381 0.01172 0.00699 207 5PY 0.00040 -0.00013 -0.00184 0.00907 0.00538 208 5PZ 0.00011 -0.00002 -0.00016 0.00104 0.00051 209 14 H 1S 0.00000 -0.00001 0.00000 0.00019 -0.00032 210 2S -0.00014 0.00021 -0.00013 0.00263 0.00008 211 15 H 1S -0.00004 0.00002 -0.00008 -0.00212 -0.00620 212 2S -0.00074 0.00065 0.00050 0.02130 0.00605 213 16 H 1S -0.00012 0.00012 0.00009 0.00190 -0.00248 214 2S -0.00044 0.00051 0.00051 0.00624 -0.00023 215 17 H 1S -0.00007 0.00006 -0.00013 0.00093 0.00510 216 2S -0.00015 0.00008 -0.00053 0.00054 0.00334 217 18 H 1S -0.00014 0.00006 0.00019 0.00366 0.00739 218 2S -0.00046 0.00026 -0.00031 -0.00865 -0.00163 136 137 138 139 140 136 4PX 1.00178 137 4PY -0.00003 1.00023 138 4PZ 0.00040 0.00018 0.99811 139 5PX -0.00682 0.00140 -0.00104 0.02437 140 5PY 0.00033 -0.00189 -0.00055 0.00092 0.01005 141 5PZ -0.00124 -0.00046 0.00537 0.00245 0.00082 142 6PX -0.00104 -0.00006 -0.00014 0.01262 0.00155 143 6PY -0.00169 -0.00158 -0.00010 -0.00191 0.00258 144 6PZ -0.00002 0.00006 -0.00179 0.00097 0.00038 145 7D 0 -0.00106 0.00004 -0.00002 0.01374 0.02575 146 7D+1 0.00028 0.00027 0.00063 -0.00782 -0.00107 147 7D-1 0.00030 -0.00001 0.00033 -0.00152 -0.00498 148 7D+2 0.00165 0.00032 0.00004 -0.02634 0.02441 149 7D-2 0.00047 0.00003 0.00020 -0.02887 -0.00162 150 8D 0 0.00006 0.00077 0.00021 0.00396 0.00678 151 8D+1 -0.00016 0.00004 0.00016 -0.00220 -0.00029 152 8D-1 0.00010 -0.00013 0.00088 -0.00047 -0.00138 153 8D+2 -0.00048 0.00004 -0.00005 -0.00729 0.00669 154 8D-2 0.00014 0.00016 0.00007 -0.00813 -0.00052 155 8 N 1S -0.00034 -0.00050 -0.00004 -0.00015 0.00050 156 2S 0.00104 0.00105 0.00008 0.00048 -0.00099 157 3S -0.00008 0.00269 0.00016 0.00168 -0.00225 158 4PX 0.00262 0.00165 0.00012 -0.00103 -0.00068 159 4PY 0.00025 0.00042 0.00010 -0.00309 -0.00134 160 4PZ 0.00006 0.00004 -0.00042 -0.00049 0.00027 161 5PX 0.00082 0.00204 0.00014 0.00067 -0.00184 162 5PY -0.00025 -0.00174 -0.00026 0.00285 0.00182 163 5PZ -0.00003 -0.00025 -0.00006 0.00039 0.00045 164 9 C 1S 0.00033 0.00002 0.00003 -0.00075 -0.00039 165 2S -0.00080 0.00000 -0.00008 0.00194 0.00128 166 3S -0.00393 -0.00075 -0.00042 0.01021 0.00393 167 4PX -0.00098 0.00010 -0.00008 0.00515 0.00013 168 4PY 0.00013 -0.00122 0.00005 -0.00124 0.00163 169 4PZ 0.00011 -0.00017 -0.00034 -0.00033 0.00060 170 5PX 0.00141 -0.00160 -0.00020 0.00118 0.00121 171 5PY 0.00168 -0.00084 0.00008 -0.00208 -0.00072 172 5PZ 0.00031 -0.00011 -0.00031 -0.00039 0.00006 173 10 C 1S -0.00015 -0.00007 -0.00002 0.00027 0.00029 174 2S 0.00027 0.00021 0.00004 -0.00083 -0.00056 175 3S 0.00226 0.00000 0.00008 -0.00289 -0.00039 176 4PX 0.00093 0.00022 0.00007 -0.00404 0.00031 177 4PY 0.00023 0.00003 0.00000 -0.00064 0.00122 178 4PZ 0.00003 0.00003 0.00009 -0.00006 0.00026 179 5PX 0.00169 -0.00017 0.00005 -0.00204 -0.00112 180 5PY -0.00030 0.00058 0.00008 -0.00167 0.00032 181 5PZ -0.00006 0.00008 0.00018 -0.00020 0.00005 182 11 C 1S -0.00001 -0.00010 -0.00001 -0.00028 0.00010 183 2S -0.00001 0.00024 0.00002 0.00034 -0.00011 184 3S -0.00014 0.00100 0.00004 0.00136 -0.00097 185 4PX 0.00001 0.00031 0.00002 0.00072 -0.00011 186 4PY 0.00013 0.00004 0.00000 -0.00160 -0.00049 187 4PZ -0.00006 0.00002 0.00030 -0.00006 -0.00019 188 5PX -0.00015 -0.00042 -0.00004 0.00024 0.00010 189 5PY -0.00059 0.00075 0.00007 -0.00042 0.00041 190 5PZ -0.00012 0.00011 0.00012 0.00003 0.00000 191 12 C 1S -0.00006 0.00003 0.00001 -0.00063 0.00029 192 2S 0.00011 0.00001 -0.00003 0.00113 -0.00023 193 3S 0.00051 -0.00014 0.00003 0.00040 0.00127 194 4PX 0.00053 -0.00028 -0.00005 0.00243 -0.00072 195 4PY 0.00003 0.00001 -0.00001 -0.00075 0.00086 196 4PZ -0.00001 -0.00001 0.00008 -0.00010 -0.00003 197 5PX -0.00062 0.00075 0.00004 0.00132 0.00109 198 5PY -0.00019 0.00104 0.00011 -0.00096 -0.00031 199 5PZ -0.00002 0.00012 -0.00003 -0.00013 -0.00009 200 13 C 1S 0.00000 -0.00021 -0.00004 0.00049 0.00067 201 2S -0.00002 0.00053 0.00012 -0.00097 -0.00222 202 3S 0.00155 0.00219 0.00043 -0.00608 -0.00676 203 4PX -0.00023 0.00104 0.00014 -0.00350 -0.00007 204 4PY 0.00052 0.00068 0.00017 -0.00068 0.00070 205 4PZ 0.00012 0.00006 -0.00030 -0.00023 0.00017 206 5PX 0.00031 0.00088 0.00025 -0.00306 0.00012 207 5PY 0.00099 -0.00047 0.00006 -0.00101 -0.00127 208 5PZ 0.00015 -0.00005 -0.00002 -0.00023 -0.00017 209 14 H 1S 0.00010 -0.00010 0.00000 -0.00038 0.00004 210 2S 0.00022 -0.00061 -0.00004 -0.00066 0.00034 211 15 H 1S -0.00026 0.00002 -0.00002 0.00044 -0.00029 212 2S 0.00177 -0.00048 0.00017 -0.00482 -0.00147 213 16 H 1S -0.00018 -0.00017 -0.00001 0.00067 -0.00070 214 2S -0.00001 -0.00024 0.00004 -0.00082 -0.00044 215 17 H 1S -0.00017 -0.00005 -0.00001 -0.00040 0.00062 216 2S -0.00043 -0.00052 -0.00008 0.00049 0.00110 217 18 H 1S -0.00040 0.00017 0.00003 -0.00038 0.00063 218 2S -0.00164 -0.00079 -0.00025 0.00299 0.00348 141 142 143 144 145 141 5PZ 0.00242 142 6PX 0.00123 0.02094 143 6PY 0.00014 -0.00479 0.00450 144 6PZ 0.00053 0.00143 -0.00005 0.00093 145 7D 0 0.00212 0.01115 0.03124 0.00145 0.75133 146 7D+1 -0.00461 -0.02756 0.01101 -0.01219 -0.00024 147 7D-1 -0.00701 0.00593 -0.00927 -0.01714 -0.00009 148 7D+2 -0.00133 -0.02852 0.02333 -0.00136 -0.00037 149 7D-2 -0.00015 -0.03265 0.00953 0.00021 -0.00071 150 8D 0 0.00063 0.00339 0.00862 0.00043 0.20904 151 8D+1 -0.00117 -0.00803 0.00324 -0.00345 0.00049 152 8D-1 -0.00169 0.00163 -0.00266 -0.00485 0.00048 153 8D+2 -0.00037 -0.00772 0.00649 -0.00035 -0.00058 154 8D-2 -0.00009 -0.00933 0.00260 0.00005 -0.00032 155 8 N 1S 0.00000 -0.00443 0.00155 -0.00032 -0.00028 156 2S 0.00006 0.00751 -0.00205 0.00061 0.00021 157 3S 0.00010 0.01223 -0.00371 0.00088 0.00228 158 4PX 0.00035 0.01952 -0.00521 0.00130 0.00213 159 4PY -0.00041 0.02702 -0.00623 0.00154 -0.00028 160 4PZ 0.00050 0.00347 0.00008 -0.00160 -0.00004 161 5PX 0.00013 0.01206 -0.00365 0.00083 -0.00048 162 5PY 0.00053 -0.00541 0.00252 -0.00009 0.00139 163 5PZ 0.00022 -0.00073 0.00074 -0.00075 0.00023 164 9 C 1S -0.00009 0.00596 -0.00169 0.00026 -0.00051 165 2S 0.00031 -0.00922 0.00209 -0.00035 -0.00003 166 3S 0.00146 -0.00824 0.00370 -0.00004 0.01140 167 4PX 0.00046 -0.02165 0.00882 -0.00146 0.00147 168 4PY -0.00025 -0.01512 0.00210 -0.00073 -0.00135 169 4PZ 0.00018 -0.00171 -0.00005 0.00130 -0.00031 170 5PX 0.00044 -0.00652 0.00274 -0.00018 -0.00037 171 5PY -0.00033 -0.00682 0.00143 -0.00061 -0.00378 172 5PZ 0.00026 -0.00073 0.00001 0.00064 -0.00069 173 10 C 1S 0.00006 -0.00005 -0.00004 -0.00005 0.00018 174 2S -0.00013 0.00228 -0.00044 0.00019 0.00014 175 3S -0.00017 0.00018 0.00009 0.00016 -0.00480 176 4PX -0.00024 0.01512 -0.00755 0.00119 -0.00070 177 4PY 0.00012 -0.01622 0.00647 -0.00099 0.00022 178 4PZ -0.00045 -0.00189 0.00017 0.00185 0.00005 179 5PX -0.00020 0.00122 -0.00077 0.00007 -0.00333 180 5PY -0.00017 0.00182 -0.00065 0.00000 -0.00172 181 5PZ -0.00033 0.00027 -0.00038 0.00082 -0.00001 182 11 C 1S 0.00001 0.00298 -0.00131 0.00005 -0.00005 183 2S 0.00000 -0.00481 0.00220 -0.00009 -0.00009 184 3S 0.00011 -0.00227 0.00129 0.00001 0.00117 185 4PX 0.00004 -0.00933 0.00392 -0.00025 0.00021 186 4PY -0.00017 0.01115 -0.00580 0.00093 -0.00060 187 4PZ -0.00031 0.00119 -0.00073 0.00004 0.00008 188 5PX -0.00001 -0.00103 0.00029 -0.00010 0.00261 189 5PY -0.00003 0.00121 -0.00064 0.00017 0.00045 190 5PZ -0.00020 0.00013 -0.00011 0.00005 0.00010 191 12 C 1S -0.00002 0.00115 -0.00020 0.00003 -0.00019 192 2S 0.00010 -0.00147 0.00017 -0.00002 0.00065 193 3S 0.00023 0.00439 -0.00094 0.00025 -0.00171 194 4PX 0.00010 0.00541 -0.00319 -0.00003 0.00101 195 4PY 0.00004 -0.00738 0.00368 -0.00036 0.00001 196 4PZ 0.00056 -0.00170 0.00146 -0.00262 -0.00005 197 5PX 0.00027 0.00232 -0.00035 0.00027 0.00057 198 5PY -0.00017 0.00376 -0.00115 0.00028 -0.00107 199 5PZ 0.00036 0.00022 0.00020 -0.00089 -0.00013 200 13 C 1S 0.00019 -0.00173 0.00119 -0.00011 0.00039 201 2S -0.00046 0.00363 -0.00218 0.00007 -0.00126 202 3S -0.00149 0.00584 -0.00436 -0.00016 -0.00233 203 4PX -0.00026 0.00178 0.00123 0.00041 -0.00135 204 4PY -0.00005 -0.01452 0.00273 -0.00007 -0.00008 205 4PZ 0.00105 -0.00263 0.00176 -0.00344 -0.00021 206 5PX -0.00037 0.00492 -0.00181 0.00014 -0.00191 207 5PY -0.00032 -0.00830 0.00174 -0.00045 0.00047 208 5PZ 0.00009 -0.00143 0.00071 -0.00120 0.00006 209 14 H 1S -0.00003 0.00403 -0.00175 0.00016 -0.00006 210 2S -0.00005 0.00464 -0.00216 0.00015 0.00124 211 15 H 1S 0.00003 -0.00569 0.00297 -0.00055 0.00104 212 2S -0.00075 -0.00762 0.00249 -0.00093 -0.00674 213 16 H 1S -0.00006 0.00318 -0.00101 0.00006 -0.00001 214 2S -0.00023 0.00224 -0.00107 0.00000 -0.00141 215 17 H 1S 0.00008 -0.00567 0.00291 -0.00035 -0.00004 216 2S 0.00019 -0.00693 0.00342 -0.00037 0.00088 217 18 H 1S 0.00002 -0.00555 0.00133 -0.00007 -0.00049 218 2S 0.00072 -0.00384 0.00210 0.00021 0.00062 146 147 148 149 150 146 7D+1 0.75098 147 7D-1 0.00020 0.75109 148 7D+2 -0.00110 0.00077 0.74399 149 7D-2 -0.00023 -0.00046 0.00247 0.74001 150 8D 0 0.00060 0.00061 -0.00053 -0.00056 0.05828 151 8D+1 0.21311 0.00009 -0.00088 -0.00033 0.00033 152 8D-1 0.00010 0.21313 0.00044 0.00011 0.00031 153 8D+2 -0.00082 0.00035 0.20904 0.00071 -0.00028 154 8D-2 -0.00033 0.00007 0.00035 0.20683 -0.00020 155 8 N 1S -0.00021 -0.00002 0.00103 -0.00201 -0.00023 156 2S 0.00062 0.00006 -0.00235 0.00493 0.00029 157 3S -0.00042 0.00028 -0.00538 0.00614 0.00107 158 4PX 0.00104 -0.00006 -0.00405 0.01085 0.00123 159 4PY -0.00024 0.00017 -0.00125 -0.00110 0.00018 160 4PZ 0.00094 -0.00061 -0.00035 -0.00019 -0.00002 161 5PX 0.00201 0.00026 -0.00661 0.00361 0.00020 162 5PY 0.00026 -0.00072 0.01245 0.00668 0.00040 163 5PZ 0.00276 -0.00107 0.00125 0.00081 0.00005 164 9 C 1S 0.00008 0.00003 0.00068 0.00017 -0.00008 165 2S -0.00027 0.00008 -0.00038 -0.00013 -0.00013 166 3S -0.00070 -0.00149 -0.00780 -0.00220 0.00328 167 4PX -0.00031 -0.00003 -0.00253 -0.00034 0.00035 168 4PY 0.00002 0.00012 0.00612 -0.00129 -0.00080 169 4PZ 0.00155 -0.00196 0.00071 -0.00008 -0.00018 170 5PX 0.00086 0.00008 0.01011 0.01515 -0.00011 171 5PY 0.00375 -0.00059 0.01341 0.00569 -0.00123 172 5PZ -0.00102 -0.00178 0.00191 0.00090 -0.00023 173 10 C 1S -0.00007 -0.00002 -0.00007 -0.00030 0.00001 174 2S 0.00003 0.00003 -0.00090 0.00016 0.00011 175 3S 0.00091 0.00036 0.00798 0.00998 -0.00135 176 4PX 0.00029 0.00007 0.00051 0.00181 -0.00018 177 4PY -0.00004 -0.00003 -0.00017 0.00016 -0.00035 178 4PZ 0.00028 0.00022 -0.00008 -0.00005 -0.00005 179 5PX 0.00191 0.00044 0.00695 0.00936 -0.00091 180 5PY -0.00224 0.00062 -0.00428 -0.00547 -0.00056 181 5PZ 0.00127 0.00075 -0.00077 -0.00087 -0.00001 182 11 C 1S -0.00001 -0.00001 0.00036 -0.00005 0.00002 183 2S -0.00006 0.00006 -0.00058 0.00024 -0.00008 184 3S 0.00119 -0.00005 -0.00660 0.00053 0.00038 185 4PX -0.00001 0.00004 -0.00115 0.00021 -0.00003 186 4PY 0.00018 -0.00016 0.00062 -0.00011 -0.00001 187 4PZ -0.00082 0.00169 0.00009 -0.00012 0.00006 188 5PX -0.00087 -0.00023 -0.00158 -0.00290 0.00071 189 5PY -0.00123 -0.00017 -0.00553 -0.00633 0.00007 190 5PZ -0.00118 0.00062 -0.00072 -0.00083 0.00002 191 12 C 1S -0.00005 0.00002 0.00004 -0.00055 -0.00010 192 2S -0.00001 -0.00006 -0.00032 0.00147 0.00028 193 3S 0.00099 0.00030 -0.00079 0.00341 -0.00035 194 4PX 0.00024 -0.00014 0.00010 0.00311 0.00045 195 4PY 0.00007 0.00003 0.00000 0.00000 -0.00015 196 4PZ -0.00039 -0.00019 0.00012 0.00010 0.00000 197 5PX -0.00034 -0.00005 -0.00537 -0.00238 0.00018 198 5PY -0.00056 0.00053 -0.01051 -0.00577 -0.00025 199 5PZ -0.00018 0.00033 -0.00119 -0.00073 -0.00001 200 13 C 1S 0.00005 -0.00008 0.00039 0.00089 0.00015 201 2S -0.00012 0.00024 -0.00105 -0.00239 -0.00040 202 3S 0.00007 0.00086 -0.00979 -0.00639 -0.00074 203 4PX -0.00016 0.00029 -0.00187 -0.00248 -0.00053 204 4PY 0.00026 0.00033 -0.00067 0.00247 -0.00020 205 4PZ 0.00067 -0.00172 -0.00003 0.00044 -0.00007 206 5PX -0.00061 0.00061 -0.00997 -0.00705 -0.00064 207 5PY -0.00013 -0.00043 0.01216 0.00516 -0.00002 208 5PZ 0.00045 -0.00169 0.00123 0.00077 0.00000 209 14 H 1S 0.00005 -0.00002 0.00043 0.00034 0.00002 210 2S -0.00045 -0.00019 0.00113 -0.00104 0.00037 211 15 H 1S -0.00027 -0.00001 -0.00177 -0.00060 0.00027 212 2S 0.00204 0.00003 0.01034 -0.00293 -0.00213 213 16 H 1S -0.00004 -0.00003 0.00047 -0.00055 0.00016 214 2S -0.00049 0.00031 0.00106 -0.00231 -0.00033 215 17 H 1S -0.00010 0.00000 0.00008 -0.00065 -0.00010 216 2S -0.00003 -0.00038 0.00416 -0.00002 0.00010 217 18 H 1S -0.00011 0.00003 0.00039 -0.00116 -0.00029 218 2S 0.00013 -0.00006 0.00051 -0.00230 0.00014 151 152 153 154 155 151 8D+1 0.06057 152 8D-1 0.00003 0.06055 153 8D+2 -0.00040 0.00016 0.05884 154 8D-2 -0.00016 0.00009 0.00012 0.05787 155 8 N 1S -0.00009 0.00000 0.00033 -0.00087 1.04878 156 2S 0.00023 0.00000 -0.00064 0.00193 -0.10054 157 3S -0.00006 0.00005 -0.00151 0.00237 -0.11298 158 4PX 0.00045 -0.00010 -0.00090 0.00399 -0.01822 159 4PY -0.00008 -0.00009 0.00136 -0.00050 0.00000 160 4PZ 0.00020 -0.00025 0.00006 -0.00009 -0.00001 161 5PX 0.00063 0.00004 -0.00182 0.00149 -0.02257 162 5PY 0.00006 -0.00016 0.00313 0.00185 0.00000 163 5PZ 0.00077 -0.00035 0.00027 0.00022 -0.00001 164 9 C 1S 0.00006 -0.00001 0.00027 0.00017 0.00691 165 2S -0.00012 0.00005 -0.00032 -0.00029 -0.01196 166 3S -0.00026 -0.00037 -0.00299 -0.00097 0.00347 167 4PX -0.00011 0.00012 -0.00199 0.00001 -0.01810 168 4PY 0.00003 0.00012 0.00082 -0.00036 -0.03264 169 4PZ 0.00030 -0.00051 0.00008 -0.00003 -0.00421 170 5PX 0.00024 0.00005 0.00266 0.00422 0.00809 171 5PY 0.00110 -0.00014 0.00349 0.00175 0.00732 172 5PZ -0.00038 -0.00044 0.00051 0.00027 0.00095 173 10 C 1S -0.00002 0.00002 -0.00028 -0.00012 -0.00077 174 2S 0.00001 -0.00003 0.00018 0.00011 0.00039 175 3S 0.00028 0.00007 0.00269 0.00289 -0.00326 176 4PX 0.00010 -0.00007 0.00096 0.00040 0.00345 177 4PY -0.00002 0.00004 -0.00007 -0.00009 0.00469 178 4PZ 0.00000 0.00007 0.00000 -0.00003 0.00059 179 5PX 0.00057 0.00013 0.00206 0.00278 -0.00101 180 5PY -0.00065 0.00016 -0.00099 -0.00165 -0.00645 181 5PZ 0.00036 0.00019 -0.00018 -0.00026 -0.00084 182 11 C 1S 0.00001 -0.00001 0.00006 -0.00005 -0.00135 183 2S -0.00003 0.00003 -0.00014 0.00010 0.00098 184 3S 0.00034 0.00000 -0.00188 0.00022 0.01248 185 4PX -0.00001 0.00003 -0.00024 0.00007 0.00353 186 4PY 0.00006 -0.00009 0.00037 -0.00005 0.00000 187 4PZ -0.00024 0.00050 0.00007 -0.00004 0.00000 188 5PX -0.00025 -0.00007 -0.00043 -0.00088 0.00890 189 5PY -0.00036 -0.00007 -0.00143 -0.00189 0.00000 190 5PZ -0.00033 0.00016 -0.00018 -0.00025 0.00000 191 12 C 1S -0.00002 0.00001 0.00004 -0.00030 -0.00077 192 2S 0.00000 -0.00002 -0.00022 0.00062 0.00039 193 3S 0.00031 0.00006 -0.00030 0.00122 -0.00326 194 4PX 0.00010 -0.00004 -0.00045 0.00135 0.00345 195 4PY 0.00002 0.00001 -0.00010 -0.00012 -0.00469 196 4PZ -0.00010 0.00007 0.00002 0.00000 -0.00059 197 5PX -0.00009 -0.00003 -0.00154 -0.00065 -0.00101 198 5PY -0.00015 0.00011 -0.00270 -0.00163 0.00645 199 5PZ -0.00007 0.00018 -0.00029 -0.00021 0.00084 200 13 C 1S 0.00002 -0.00003 0.00011 0.00030 0.00691 201 2S -0.00005 0.00007 -0.00015 -0.00070 -0.01196 202 3S 0.00004 0.00022 -0.00222 -0.00176 0.00347 203 4PX -0.00006 0.00007 0.00023 -0.00123 -0.01810 204 4PY 0.00012 0.00017 -0.00119 0.00069 0.03264 205 4PZ 0.00019 -0.00036 -0.00017 0.00010 0.00420 206 5PX -0.00015 0.00014 -0.00252 -0.00201 0.00809 207 5PY -0.00005 -0.00007 0.00304 0.00150 -0.00732 208 5PZ 0.00018 -0.00048 0.00028 0.00021 -0.00094 209 14 H 1S 0.00002 -0.00001 0.00011 0.00013 -0.00106 210 2S -0.00012 -0.00007 0.00035 -0.00029 0.00381 211 15 H 1S -0.00011 0.00002 -0.00047 -0.00028 0.00797 212 2S 0.00058 0.00003 0.00303 -0.00084 0.01093 213 16 H 1S -0.00001 -0.00002 0.00006 -0.00006 -0.00245 214 2S -0.00014 0.00009 0.00025 -0.00063 -0.00315 215 17 H 1S -0.00004 0.00000 0.00010 -0.00030 -0.00245 216 2S -0.00002 -0.00009 0.00116 -0.00018 -0.00315 217 18 H 1S -0.00004 0.00005 -0.00011 -0.00057 0.00797 218 2S 0.00001 0.00000 -0.00006 -0.00098 0.01093 156 157 158 159 160 156 2S 0.24169 157 3S 0.21495 0.20894 158 4PX 0.03632 0.10479 0.41508 159 4PY 0.00000 -0.00001 -0.00001 0.31374 160 4PZ 0.00002 0.00005 0.00005 0.00098 0.30617 161 5PX 0.05983 0.08455 0.16888 -0.00001 0.00002 162 5PY 0.00000 0.00000 0.00000 -0.04673 -0.02223 163 5PZ 0.00003 0.00004 0.00002 -0.02220 0.12320 164 9 C 1S -0.01204 -0.00695 0.02784 0.03963 0.00510 165 2S 0.02054 0.00794 -0.06087 -0.08551 -0.01102 166 3S -0.00505 -0.01008 -0.05117 -0.12596 -0.01601 167 4PX 0.04056 0.01205 -0.05022 -0.10143 -0.01314 168 4PY 0.07255 0.04491 -0.11967 -0.16594 -0.04195 169 4PZ 0.00936 0.00585 -0.01553 -0.04193 0.15408 170 5PX -0.01839 -0.01406 0.02597 -0.05537 -0.00727 171 5PY -0.00398 -0.00189 0.01120 -0.04637 -0.01174 172 5PZ -0.00054 -0.00024 0.00140 -0.01196 0.04423 173 10 C 1S 0.00194 -0.00082 -0.01233 -0.00555 -0.00072 174 2S -0.00168 0.00508 0.03128 0.01153 0.00150 175 3S 0.00495 0.01729 0.07350 -0.01402 -0.00180 176 4PX -0.01239 0.01167 0.05844 0.02165 0.00281 177 4PY -0.01152 -0.02449 0.00791 0.01472 0.00511 178 4PZ -0.00147 -0.00305 0.00111 0.00513 -0.02436 179 5PX 0.00404 0.00847 0.04058 0.01074 0.00123 180 5PY 0.00751 0.00188 -0.01973 0.03996 0.00747 181 5PZ 0.00099 0.00031 -0.00246 0.00759 -0.01774 182 11 C 1S 0.00202 0.01027 -0.00575 0.00000 0.00000 183 2S -0.00224 -0.01469 0.01246 0.00000 0.00001 184 3S -0.01654 -0.01841 0.04571 0.00000 0.00002 185 4PX -0.00818 -0.02281 0.02113 -0.00001 0.00006 186 4PY 0.00000 0.00000 -0.00001 -0.02427 0.00966 187 4PZ 0.00000 -0.00001 0.00006 0.00963 -0.09798 188 5PX -0.02130 -0.01878 -0.01168 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 -0.00697 0.00462 190 5PZ -0.00001 -0.00001 0.00001 0.00440 -0.04092 191 12 C 1S 0.00194 -0.00082 -0.01233 0.00555 0.00071 192 2S -0.00168 0.00508 0.03128 -0.01154 -0.00147 193 3S 0.00495 0.01729 0.07350 0.01401 0.00187 194 4PX -0.01239 0.01167 0.05844 -0.02166 -0.00273 195 4PY 0.01152 0.02449 -0.00792 0.01472 0.00511 196 4PZ 0.00146 0.00306 -0.00103 0.00511 -0.02437 197 5PX 0.00404 0.00847 0.04058 -0.01074 -0.00117 198 5PY -0.00751 -0.00189 0.01972 0.03995 0.00749 199 5PZ -0.00099 -0.00030 0.00251 0.00758 -0.01774 200 13 C 1S -0.01204 -0.00695 0.02784 -0.03964 -0.00508 201 2S 0.02054 0.00794 -0.06087 0.08552 0.01096 202 3S -0.00505 -0.01008 -0.05117 0.12596 0.01596 203 4PX 0.04056 0.01205 -0.05022 0.10145 0.01295 204 4PY -0.07256 -0.04491 0.11969 -0.16597 -0.04184 205 4PZ -0.00932 -0.00584 0.01533 -0.04184 0.15411 206 5PX -0.01840 -0.01406 0.02596 0.05537 0.00725 207 5PY 0.00398 0.00189 -0.01120 -0.04637 -0.01175 208 5PZ 0.00052 0.00023 -0.00142 -0.01191 0.04423 209 14 H 1S 0.00233 0.00727 0.00075 0.00000 0.00000 210 2S -0.01045 -0.00051 -0.00287 0.00000 0.00000 211 15 H 1S -0.02007 -0.02597 -0.01433 0.02743 0.00354 212 2S -0.01913 -0.02791 -0.03145 0.04703 0.00603 213 16 H 1S 0.00699 0.00682 -0.01622 -0.01703 -0.00219 214 2S 0.00639 0.00045 -0.03527 0.00065 -0.00002 215 17 H 1S 0.00699 0.00682 -0.01622 0.01703 0.00217 216 2S 0.00639 0.00045 -0.03527 -0.00064 -0.00001 217 18 H 1S -0.02007 -0.02597 -0.01433 -0.02742 -0.00355 218 2S -0.01913 -0.02790 -0.03145 -0.04703 -0.00605 161 162 163 164 165 161 5PX 0.08420 162 5PY 0.00000 0.01836 163 5PZ 0.00001 -0.00441 0.05213 164 9 C 1S 0.01323 -0.00227 -0.00030 1.03898 165 2S -0.02815 0.00568 0.00074 -0.07642 0.19579 166 3S -0.02635 0.02441 0.00329 -0.08836 0.15094 167 4PX -0.02943 0.03107 0.00394 0.00122 -0.00026 168 4PY -0.02054 0.02714 -0.00453 0.00643 -0.01273 169 4PZ -0.00279 -0.00446 0.06149 0.00082 -0.00162 170 5PX 0.00386 0.01456 0.00179 -0.00046 0.01130 171 5PY 0.00742 0.01363 -0.00057 0.01894 -0.03819 172 5PZ 0.00088 -0.00060 0.01817 0.00245 -0.00491 173 10 C 1S -0.00526 0.00313 0.00040 0.00951 -0.01901 174 2S 0.01431 -0.00574 -0.00073 -0.01874 0.03411 175 3S 0.03174 -0.00033 -0.00005 -0.00604 0.01813 176 4PX 0.02927 -0.02298 -0.00291 -0.04826 0.10178 177 4PY 0.00022 0.02658 0.00590 -0.00281 0.00589 178 4PZ 0.00000 0.00590 -0.01841 -0.00039 0.00083 179 5PX 0.01814 -0.00222 -0.00038 0.01941 -0.02274 180 5PY -0.00736 -0.00860 0.00022 -0.01000 0.01880 181 5PZ -0.00093 0.00025 -0.01048 -0.00128 0.00241 182 11 C 1S -0.00186 0.00000 0.00000 -0.00180 0.00305 183 2S 0.00441 0.00000 0.00000 0.00319 -0.00709 184 3S 0.01453 0.00000 0.00001 0.01015 -0.01556 185 4PX -0.00096 0.00000 0.00002 0.00744 -0.01759 186 4PY 0.00000 -0.03509 0.00222 -0.00433 0.01312 187 4PZ 0.00002 0.00222 -0.05201 -0.00055 0.00168 188 5PX -0.01019 0.00000 0.00000 -0.00507 0.00701 189 5PY 0.00000 -0.00532 0.00208 -0.01783 0.02561 190 5PZ 0.00001 0.00198 -0.02043 -0.00230 0.00331 191 12 C 1S -0.00526 -0.00313 -0.00040 -0.00203 0.00359 192 2S 0.01431 0.00574 0.00074 0.00369 -0.00844 193 3S 0.03174 0.00033 0.00008 0.01649 -0.03178 194 4PX 0.02927 0.02297 0.00296 0.00273 -0.01014 195 4PY -0.00022 0.02658 0.00590 -0.00453 0.00997 196 4PZ 0.00005 0.00592 -0.01841 -0.00058 0.00128 197 5PX 0.01814 0.00222 0.00040 -0.00719 0.00825 198 5PY 0.00736 -0.00860 0.00023 0.00011 0.00054 199 5PZ 0.00095 0.00025 -0.01048 0.00001 0.00007 200 13 C 1S 0.01323 0.00226 0.00031 -0.00180 0.00400 201 2S -0.02815 -0.00568 -0.00077 0.00400 -0.01140 202 3S -0.02636 -0.02441 -0.00331 0.01216 -0.02171 203 4PX -0.02943 -0.03106 -0.00402 0.00202 -0.00224 204 4PY 0.02055 0.02714 -0.00451 -0.01077 0.02627 205 4PZ 0.00271 -0.00449 0.06149 -0.00139 0.00338 206 5PX 0.00385 -0.01456 -0.00180 0.00058 -0.00809 207 5PY -0.00742 0.01363 -0.00057 -0.00457 0.00375 208 5PZ -0.00090 -0.00061 0.01817 -0.00059 0.00049 209 14 H 1S 0.00598 0.00000 0.00000 -0.00379 0.00893 210 2S 0.00174 0.00000 0.00000 -0.00741 0.01457 211 15 H 1S -0.02263 -0.00158 -0.00020 -0.03430 0.07322 212 2S -0.02356 -0.00333 -0.00047 -0.00051 0.00505 213 16 H 1S -0.00586 -0.00857 -0.00112 0.00658 -0.01604 214 2S -0.01416 -0.01144 -0.00153 0.00855 -0.01547 215 17 H 1S -0.00586 0.00857 0.00111 -0.00061 0.00218 216 2S -0.01416 0.01144 0.00152 -0.00376 0.00689 217 18 H 1S -0.02263 0.00158 0.00018 -0.00510 0.01222 218 2S -0.02356 0.00333 0.00044 -0.00453 0.01745 166 167 168 169 170 166 3S 0.15116 167 4PX 0.03269 0.29344 168 4PY 0.02019 -0.02302 0.28764 169 4PZ 0.00263 -0.00290 0.00568 0.24395 170 5PX 0.02349 0.02954 0.00742 0.00093 0.02106 171 5PY -0.01505 0.00937 0.05899 -0.00250 0.01187 172 5PZ -0.00195 0.00108 -0.00236 0.07818 0.00153 173 10 C 1S -0.00155 0.04834 -0.00071 -0.00006 -0.00477 174 2S 0.01200 -0.09702 0.00107 0.00008 0.00072 175 3S 0.00718 -0.08817 0.01891 0.00236 0.00816 176 4PX 0.05266 -0.21553 -0.00342 -0.00070 -0.01479 177 4PY 0.01897 -0.00307 0.01471 -0.01949 0.02370 178 4PZ 0.00241 -0.00063 -0.01948 0.16344 0.00307 179 5PX -0.02563 0.00336 -0.01491 -0.00198 0.00237 180 5PY 0.00340 -0.01398 -0.02308 -0.01052 -0.01067 181 5PZ 0.00040 -0.00182 -0.01051 0.05667 -0.00136 182 11 C 1S 0.00980 -0.00951 0.00261 0.00033 -0.00609 183 2S -0.01699 0.02404 -0.00596 -0.00075 0.00840 184 3S -0.01845 0.02144 -0.02382 -0.00305 0.01070 185 4PX -0.03923 0.03245 -0.00094 -0.00009 0.02158 186 4PY -0.02831 -0.02268 0.01256 0.00093 -0.01510 187 4PZ -0.00373 -0.00292 0.00097 0.00520 -0.00188 188 5PX 0.00523 -0.00962 -0.00571 -0.00070 0.00268 189 5PY 0.01734 -0.04122 0.01662 0.00259 -0.00359 190 5PZ 0.00223 -0.00534 0.00265 -0.00330 -0.00045 191 12 C 1S 0.01315 -0.00302 0.00480 0.00061 -0.00919 192 2S -0.01897 0.00696 -0.01202 -0.00154 0.01405 193 3S -0.03955 0.01719 -0.04547 -0.00583 0.00864 194 4PX 0.01522 -0.01503 -0.02057 -0.00261 0.01620 195 4PY 0.04857 -0.02097 0.00373 0.01392 0.00202 196 4PZ 0.00628 -0.00263 0.01391 -0.10255 0.00035 197 5PX 0.00892 -0.01996 0.00196 0.00027 0.00421 198 5PY -0.01099 -0.02820 -0.03635 0.00168 -0.00691 199 5PZ -0.00142 -0.00359 0.00171 -0.04964 -0.00085 200 13 C 1S 0.01216 0.00202 0.01077 0.00139 0.00058 201 2S -0.02171 -0.00224 -0.02627 -0.00338 -0.00810 202 3S -0.04585 -0.02801 -0.06659 -0.00870 -0.02370 203 4PX -0.02801 0.00177 -0.01496 -0.00193 -0.02692 204 4PY 0.06659 0.01495 0.04957 0.01176 0.05124 205 4PZ 0.00867 0.00197 0.01175 -0.04043 0.00660 206 5PX -0.02370 -0.02692 -0.05124 -0.00660 -0.00773 207 5PY 0.01989 0.03031 0.03414 0.00776 0.01235 208 5PZ 0.00259 0.00385 0.00773 -0.02423 0.00160 209 14 H 1S 0.01485 -0.02104 -0.00048 -0.00008 -0.00767 210 2S 0.01949 -0.04010 -0.00098 -0.00014 -0.00675 211 15 H 1S 0.05023 0.08679 -0.12834 -0.01643 0.00608 212 2S -0.00505 0.06486 -0.07789 -0.00998 -0.00162 213 16 H 1S -0.01865 0.01855 0.01058 0.00138 -0.00594 214 2S -0.02280 0.03130 0.00090 0.00010 -0.00999 215 17 H 1S 0.00812 -0.00180 0.00038 0.00005 0.00117 216 2S 0.01934 0.00625 0.02146 0.00280 0.00240 217 18 H 1S 0.01875 0.01306 0.02372 0.00305 0.01258 218 2S 0.02427 0.01515 0.04152 0.00536 0.01027 171 172 173 174 175 171 5PY 0.03213 172 5PZ 0.00076 0.02641 173 10 C 1S -0.00412 -0.00054 1.03930 174 2S 0.01367 0.00177 -0.07427 0.18701 175 3S 0.01842 0.00240 -0.09027 0.14326 0.12709 176 4PX -0.04093 -0.00523 0.00025 -0.00361 0.01343 177 4PY 0.01491 -0.00477 0.00154 -0.00699 0.01332 178 4PZ -0.00480 0.05114 0.00020 -0.00089 0.00172 179 5PX 0.00147 0.00017 0.01122 -0.02430 -0.01620 180 5PY -0.02084 -0.00512 0.01030 -0.03011 -0.02544 181 5PZ -0.00513 0.01812 0.00134 -0.00389 -0.00330 182 11 C 1S -0.00527 -0.00067 0.00942 -0.01816 -0.00952 183 2S 0.00695 0.00088 -0.01820 0.03289 0.02325 184 3S 0.00646 0.00081 -0.00753 0.02087 0.01926 185 4PX 0.01441 0.00185 -0.02472 0.05043 0.04667 186 4PY -0.03190 -0.00316 0.04064 -0.08420 -0.06668 187 4PZ -0.00323 -0.00714 0.00523 -0.01083 -0.00858 188 5PX -0.00059 -0.00006 -0.00170 0.01154 0.00715 189 5PY -0.00537 -0.00018 -0.01803 0.02459 0.02658 190 5PZ -0.00020 -0.00373 -0.00233 0.00318 0.00344 191 12 C 1S -0.00200 -0.00026 -0.00172 0.00360 0.00457 192 2S 0.00006 0.00001 0.00360 -0.00792 -0.00975 193 3S -0.00132 -0.00020 0.00457 -0.00975 -0.01065 194 4PX 0.02784 0.00353 -0.00165 0.00434 -0.01344 195 4PY 0.00255 0.00633 -0.00917 0.02246 0.03194 196 4PZ 0.00638 -0.04566 -0.00118 0.00289 0.00410 197 5PX 0.00387 0.00051 -0.01630 0.02280 0.02541 198 5PY -0.01490 0.00068 -0.00333 0.00472 0.00591 199 5PZ 0.00070 -0.02022 -0.00043 0.00061 0.00075 200 13 C 1S 0.00457 0.00059 -0.00203 0.00369 0.01649 201 2S -0.00374 -0.00050 0.00359 -0.00844 -0.03178 202 3S -0.01989 -0.00262 0.01315 -0.01897 -0.03954 203 4PX -0.03031 -0.00385 -0.00302 0.00696 0.01719 204 4PY 0.03414 0.00778 -0.00480 0.01202 0.04547 205 4PZ 0.00773 -0.02423 -0.00062 0.00155 0.00585 206 5PX -0.01235 -0.00160 -0.00919 0.01405 0.00864 207 5PY 0.01734 0.00378 0.00200 -0.00007 0.00132 208 5PZ 0.00377 -0.01113 0.00025 0.00000 0.00021 209 14 H 1S -0.00451 -0.00058 0.00583 -0.01407 -0.01522 210 2S -0.00509 -0.00064 0.00611 -0.00999 -0.01184 211 15 H 1S -0.03623 -0.00474 0.00668 -0.01566 -0.02950 212 2S -0.01395 -0.00186 0.00711 -0.01177 -0.02378 213 16 H 1S 0.01117 0.00144 -0.03301 0.07053 0.04235 214 2S -0.00223 -0.00029 -0.00039 0.00356 -0.01013 215 17 H 1S -0.00561 -0.00071 -0.00369 0.00874 0.01432 216 2S 0.00278 0.00038 -0.00688 0.01381 0.01709 217 18 H 1S 0.00627 0.00087 -0.00003 0.00032 0.00664 218 2S 0.00360 0.00052 0.00179 -0.00468 0.00379 176 177 178 179 180 176 4PX 0.28436 177 4PY 0.00709 0.29235 178 4PZ 0.00094 0.00603 0.24635 179 5PX 0.00626 0.01079 0.00140 0.01779 180 5PY 0.04061 0.02773 -0.00789 0.00293 0.02470 181 5PZ 0.00517 -0.00787 0.08779 0.00040 -0.00107 182 11 C 1S 0.02402 -0.04096 -0.00527 -0.01215 0.00299 183 2S -0.05089 0.08435 0.01084 0.02080 0.00407 184 3S -0.03847 0.06916 0.00890 0.01925 0.00081 185 4PX -0.04926 0.09393 0.01200 0.00849 -0.01194 186 4PY 0.10117 -0.15097 -0.03995 0.02664 0.01909 187 4PZ 0.01292 -0.03996 0.15419 0.00348 -0.00444 188 5PX 0.00777 -0.01357 -0.00174 -0.00650 -0.00488 189 5PY 0.03963 0.00874 -0.00562 -0.00932 0.00538 190 5PZ 0.00511 -0.00559 0.05127 -0.00120 -0.00159 191 12 C 1S -0.00165 0.00917 0.00118 -0.01630 0.00333 192 2S 0.00434 -0.02246 -0.00288 0.02280 -0.00472 193 3S -0.01344 -0.03194 -0.00411 0.02541 -0.00591 194 4PX 0.01051 0.00796 0.00105 0.01531 -0.02658 195 4PY -0.00796 0.03500 0.00588 -0.03746 -0.00052 196 4PZ -0.00103 0.00589 -0.00989 -0.00476 0.00164 197 5PX 0.01531 0.03746 0.00478 0.00069 -0.00047 198 5PY 0.02657 -0.00053 0.00167 0.00047 0.01071 199 5PZ 0.00341 0.00169 -0.01329 0.00009 0.00241 200 13 C 1S 0.00273 0.00453 0.00059 -0.00719 -0.00011 201 2S -0.01014 -0.00997 -0.00129 0.00825 -0.00054 202 3S 0.01522 -0.04858 -0.00627 0.00892 0.01099 203 4PX -0.01503 0.02096 0.00271 -0.01996 0.02820 204 4PY 0.02056 0.00372 0.01393 -0.00196 -0.03635 205 4PZ 0.00269 0.01394 -0.10255 -0.00025 0.00171 206 5PX 0.01620 -0.00203 -0.00030 0.00421 0.00690 207 5PY -0.02785 0.00255 0.00635 -0.00388 -0.01490 208 5PZ -0.00347 0.00633 -0.04566 -0.00048 0.00069 209 14 H 1S 0.02236 -0.01059 -0.00135 0.00561 0.00863 210 2S 0.04498 -0.03040 -0.00387 -0.00122 0.00434 211 15 H 1S -0.02458 0.01273 0.00163 -0.00265 0.01713 212 2S -0.05587 0.01561 0.00196 0.00025 0.00806 213 16 H 1S -0.07338 -0.13357 -0.01726 -0.01482 -0.03360 214 2S -0.04403 -0.10139 -0.01310 -0.00274 -0.01120 215 17 H 1S -0.01029 0.01758 0.00226 -0.01285 0.00608 216 2S -0.02202 0.03942 0.00506 -0.01713 0.00237 217 18 H 1S -0.00320 0.00193 0.00025 -0.00489 -0.00816 218 2S -0.00169 0.00340 0.00043 -0.00760 -0.00320 181 182 183 184 185 181 5PZ 0.03279 182 11 C 1S 0.00038 1.03932 183 2S 0.00053 -0.07530 0.19003 184 3S 0.00012 -0.08578 0.13794 0.10818 185 4PX -0.00156 0.00151 -0.00720 0.00982 0.29884 186 4PY -0.00442 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.05273 0.00000 0.00000 0.00000 0.00003 188 5PX -0.00063 0.01771 -0.04362 -0.03055 0.04153 189 5PY -0.00164 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.01747 0.00001 -0.00002 -0.00001 -0.00002 191 12 C 1S 0.00042 0.00942 -0.01820 -0.00753 -0.02472 192 2S -0.00059 -0.01816 0.03289 0.02087 0.05043 193 3S -0.00073 -0.00953 0.02325 0.01926 0.04667 194 4PX -0.00338 0.02402 -0.05089 -0.03847 -0.04926 195 4PY 0.00165 0.04095 -0.08435 -0.06915 -0.09391 196 4PZ -0.01330 0.00529 -0.01089 -0.00893 -0.01219 197 5PX -0.00009 -0.01215 0.02080 0.01925 0.00849 198 5PY 0.00241 -0.00299 -0.00407 -0.00081 0.01195 199 5PZ -0.00769 -0.00039 -0.00052 -0.00011 0.00152 200 13 C 1S -0.00001 -0.00180 0.00319 0.01015 0.00744 201 2S -0.00007 0.00305 -0.00709 -0.01556 -0.01759 202 3S 0.00143 0.00980 -0.01699 -0.01845 -0.03923 203 4PX 0.00361 -0.00951 0.02404 0.02144 0.03245 204 4PY 0.00170 -0.00261 0.00596 0.02381 0.00094 205 4PZ -0.04964 -0.00034 0.00078 0.00307 0.00012 206 5PX 0.00087 -0.00609 0.00840 0.01070 0.02158 207 5PY 0.00069 0.00528 -0.00695 -0.00646 -0.01441 208 5PZ -0.02022 0.00067 -0.00087 -0.00080 -0.00182 209 14 H 1S 0.00111 -0.03290 0.07033 0.04371 -0.15441 210 2S 0.00057 0.00120 0.00058 -0.00594 -0.11287 211 15 H 1S 0.00223 -0.00377 0.00901 0.01006 0.01030 212 2S 0.00104 -0.00487 0.01092 0.00933 0.01899 213 16 H 1S -0.00434 0.00574 -0.01374 -0.01470 0.00165 214 2S -0.00144 0.00580 -0.00938 -0.01129 -0.00550 215 17 H 1S 0.00077 0.00574 -0.01374 -0.01470 0.00165 216 2S 0.00028 0.00580 -0.00938 -0.01129 -0.00550 217 18 H 1S -0.00108 -0.00377 0.00902 0.01006 0.01030 218 2S -0.00043 -0.00487 0.01092 0.00933 0.01899 186 187 188 189 190 186 4PY 0.28257 187 4PZ 0.00668 0.23165 188 5PX 0.00000 -0.00002 0.01995 189 5PY 0.00478 -0.00945 0.00000 0.02049 190 5PZ -0.00935 0.07627 0.00000 -0.00076 0.02625 191 12 C 1S -0.04063 -0.00525 -0.00170 0.01803 0.00232 192 2S 0.08419 0.01087 0.01154 -0.02459 -0.00317 193 3S 0.06668 0.00863 0.00715 -0.02658 -0.00343 194 4PX -0.10114 -0.01312 0.00777 -0.03962 -0.00515 195 4PY -0.15094 -0.04005 0.01358 0.00874 -0.00558 196 4PZ -0.04004 0.15417 0.00170 -0.00565 0.05127 197 5PX -0.02663 -0.00352 -0.00650 0.00932 0.00118 198 5PY 0.01910 -0.00443 0.00489 0.00538 -0.00159 199 5PZ -0.00444 0.05273 0.00061 -0.00163 0.01747 200 13 C 1S 0.00433 0.00056 -0.00507 0.01783 0.00229 201 2S -0.01311 -0.00169 0.00701 -0.02561 -0.00330 202 3S 0.02832 0.00369 0.00523 -0.01734 -0.00223 203 4PX 0.02267 0.00294 -0.00962 0.04122 0.00533 204 4PY 0.01256 0.00097 0.00571 0.01661 0.00266 205 4PZ 0.00095 0.00521 0.00070 0.00263 -0.00329 206 5PX 0.01509 0.00190 0.00268 0.00359 0.00045 207 5PY -0.03190 -0.00324 0.00059 -0.00537 -0.00020 208 5PZ -0.00315 -0.00714 0.00006 -0.00018 -0.00372 209 14 H 1S 0.00001 -0.00007 -0.03665 0.00000 -0.00002 210 2S 0.00001 -0.00005 -0.01261 0.00000 -0.00001 211 15 H 1S -0.01687 -0.00218 0.00349 -0.00909 -0.00120 212 2S -0.02902 -0.00374 0.00182 -0.01303 -0.00170 213 16 H 1S 0.02381 0.00307 0.01011 -0.00341 -0.00044 214 2S 0.05972 0.00772 0.00371 -0.00772 -0.00099 215 17 H 1S -0.02381 -0.00307 0.01011 0.00341 0.00045 216 2S -0.05972 -0.00772 0.00371 0.00772 0.00099 217 18 H 1S 0.01687 0.00219 0.00349 0.00909 0.00120 218 2S 0.02901 0.00376 0.00182 0.01303 0.00170 191 192 193 194 195 191 12 C 1S 1.03930 192 2S -0.07427 0.18701 193 3S -0.09027 0.14326 0.12709 194 4PX 0.00025 -0.00361 0.01343 0.28436 195 4PY -0.00154 0.00699 -0.01332 -0.00709 0.29235 196 4PZ -0.00020 0.00089 -0.00171 -0.00091 0.00603 197 5PX 0.01122 -0.02430 -0.01620 0.00626 -0.01078 198 5PY -0.01030 0.03011 0.02545 -0.04060 0.02774 199 5PZ -0.00133 0.00387 0.00328 -0.00525 -0.00788 200 13 C 1S 0.00951 -0.01874 -0.00604 -0.04826 0.00281 201 2S -0.01901 0.03411 0.01813 0.10178 -0.00590 202 3S -0.00155 0.01200 0.00718 0.05266 -0.01898 203 4PX 0.04834 -0.09702 -0.08817 -0.21553 0.00312 204 4PY 0.00070 -0.00106 -0.01890 0.00347 0.01471 205 4PZ 0.00010 -0.00017 -0.00245 0.00035 -0.01949 206 5PX -0.00477 0.00071 0.00816 -0.01479 -0.02369 207 5PY 0.00412 -0.01367 -0.01842 0.04094 0.01491 208 5PZ 0.00053 -0.00177 -0.00240 0.00516 -0.00479 209 14 H 1S 0.00583 -0.01407 -0.01522 0.02236 0.01058 210 2S 0.00611 -0.00999 -0.01184 0.04498 0.03039 211 15 H 1S -0.00003 0.00032 0.00664 -0.00320 -0.00193 212 2S 0.00179 -0.00468 0.00379 -0.00169 -0.00340 213 16 H 1S -0.00369 0.00874 0.01432 -0.01029 -0.01758 214 2S -0.00688 0.01381 0.01709 -0.02203 -0.03941 215 17 H 1S -0.03301 0.07053 0.04235 -0.07338 0.13358 216 2S -0.00039 0.00356 -0.01013 -0.04403 0.10140 217 18 H 1S 0.00668 -0.01566 -0.02950 -0.02458 -0.01272 218 2S 0.00711 -0.01177 -0.02378 -0.05587 -0.01560 196 197 198 199 200 196 4PZ 0.24635 197 5PX -0.00147 0.01779 198 5PY -0.00792 -0.00293 0.02470 199 5PZ 0.08778 -0.00042 -0.00107 0.03279 200 13 C 1S 0.00035 0.01941 0.01000 0.00130 1.03898 201 2S -0.00073 -0.02274 -0.01879 -0.00243 -0.07642 202 3S -0.00236 -0.02563 -0.00340 -0.00042 -0.08836 203 4PX 0.00028 0.00336 0.01399 0.00177 0.00122 204 4PY -0.01947 0.01491 -0.02309 -0.01049 -0.00643 205 4PZ 0.16344 0.00193 -0.01051 0.05667 -0.00082 206 5PX -0.00313 0.00237 0.01067 0.00135 -0.00046 207 5PY -0.00476 -0.00146 -0.02084 -0.00513 -0.01894 208 5PZ 0.05114 -0.00018 -0.00511 0.01812 -0.00245 209 14 H 1S 0.00137 0.00561 -0.00863 -0.00111 -0.00379 210 2S 0.00391 -0.00122 -0.00434 -0.00057 -0.00741 211 15 H 1S -0.00025 -0.00489 0.00816 0.00107 -0.00510 212 2S -0.00043 -0.00759 0.00320 0.00043 -0.00453 213 16 H 1S -0.00227 -0.01285 -0.00607 -0.00078 -0.00061 214 2S -0.00508 -0.01713 -0.00237 -0.00029 -0.00376 215 17 H 1S 0.01720 -0.01482 0.03361 0.00433 0.00658 216 2S 0.01306 -0.00274 0.01120 0.00144 0.00855 217 18 H 1S -0.00165 -0.00265 -0.01713 -0.00223 -0.03430 218 2S -0.00201 0.00025 -0.00806 -0.00104 -0.00050 201 202 203 204 205 201 2S 0.19579 202 3S 0.15094 0.15117 203 4PX -0.00026 0.03269 0.29345 204 4PY 0.01273 -0.02019 0.02301 0.28764 205 4PZ 0.00162 -0.00260 0.00295 0.00570 0.24396 206 5PX 0.01130 0.02349 0.02954 -0.00741 -0.00097 207 5PY 0.03819 0.01505 -0.00936 0.05899 -0.00251 208 5PZ 0.00492 0.00197 -0.00113 -0.00237 0.07818 209 14 H 1S 0.00893 0.01485 -0.02104 0.00048 0.00006 210 2S 0.01457 0.01949 -0.04010 0.00099 0.00010 211 15 H 1S 0.01222 0.01875 0.01306 -0.02372 -0.00304 212 2S 0.01745 0.02427 0.01515 -0.04152 -0.00534 213 16 H 1S 0.00218 0.00812 -0.00180 -0.00038 -0.00005 214 2S 0.00689 0.01934 0.00626 -0.02146 -0.00279 215 17 H 1S -0.01604 -0.01865 0.01854 -0.01058 -0.00136 216 2S -0.01547 -0.02280 0.03130 -0.00090 -0.00008 217 18 H 1S 0.07322 0.05023 0.08680 0.12833 0.01651 218 2S 0.00505 -0.00506 0.06486 0.07788 0.01004 206 207 208 209 210 206 5PX 0.02106 207 5PY -0.01187 0.03213 208 5PZ -0.00153 0.00075 0.02640 209 14 H 1S -0.00767 0.00451 0.00057 0.10521 210 2S -0.00675 0.00509 0.00064 0.06060 0.04923 211 15 H 1S 0.01258 -0.00627 -0.00086 -0.00522 -0.00775 212 2S 0.01027 -0.00361 -0.00051 -0.00918 -0.01222 213 16 H 1S 0.00117 0.00561 0.00071 -0.01261 -0.00591 214 2S 0.00240 -0.00278 -0.00038 -0.00541 -0.00363 215 17 H 1S -0.00594 -0.01117 -0.00145 -0.01261 -0.00591 216 2S -0.00999 0.00223 0.00028 -0.00541 -0.00363 217 18 H 1S 0.00608 0.03623 0.00474 -0.00522 -0.00775 218 2S -0.00162 0.01395 0.00186 -0.00918 -0.01222 211 212 213 214 215 211 15 H 1S 0.10585 212 2S 0.05844 0.04781 213 16 H 1S -0.01143 -0.00083 0.10469 214 2S -0.00009 0.00596 0.05967 0.04828 215 17 H 1S 0.00297 0.00173 -0.00494 -0.00929 0.10469 216 2S -0.00037 0.00214 -0.00929 -0.01584 0.05967 217 18 H 1S -0.00339 -0.00767 0.00297 -0.00037 -0.01143 218 2S -0.00767 -0.01157 0.00173 0.00214 -0.00083 216 217 218 216 2S 0.04828 217 18 H 1S -0.00009 0.10585 218 2S 0.00596 0.05844 0.04781 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98551 2 2S -0.01494 0.16156 3 3S 0.00429 0.02624 0.05353 4 4PX -0.00145 -0.01403 -0.01682 1.00991 5 4PY 0.00000 0.00000 0.00000 0.00000 1.00105 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00012 7 5PX -0.00359 0.01961 0.01645 -0.01582 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00779 9 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00087 10 6PX 0.00051 -0.00383 0.00846 -0.00416 0.00000 11 6PY 0.00000 0.00000 0.00001 0.00000 -0.00072 12 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00023 13 7D 0 -0.00138 0.04257 0.12651 0.00591 0.00000 14 7D+1 0.00000 -0.00004 -0.00008 -0.00001 -0.00015 15 7D-1 0.00037 -0.00212 -0.01729 0.00031 0.00000 16 7D+2 -0.00122 -0.03712 -0.01604 -0.01545 0.00000 17 7D-2 0.00000 0.00000 0.00002 0.00000 0.00101 18 8D 0 0.00326 0.00952 0.03301 0.00311 0.00000 19 8D+1 0.00000 -0.00001 -0.00002 0.00000 -0.00010 20 8D-1 -0.00019 -0.00050 -0.00465 -0.00004 0.00000 21 8D+2 -0.00273 -0.00883 -0.00418 -0.00485 0.00000 22 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00095 23 2 Ag 1S 0.00152 0.00082 -0.00171 -0.00009 0.00000 24 2S 0.00074 0.06936 0.00529 -0.01920 0.00000 25 3S -0.00163 -0.02256 -0.02147 0.00623 0.00000 26 4PX -0.00011 0.02452 -0.01040 -0.00404 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00291 28 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005 29 5PX -0.00723 -0.03939 0.00462 0.00551 0.00000 30 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00642 31 5PZ 0.00000 0.00001 0.00000 0.00000 0.00020 32 6PX -0.00274 -0.01470 0.00729 -0.01136 0.00000 33 6PY 0.00001 -0.00002 0.00000 0.00000 -0.00344 34 6PZ 0.00000 0.00001 0.00000 0.00000 0.00011 35 7D 0 0.00033 -0.01017 -0.02242 0.00780 0.00000 36 7D+1 0.00000 -0.00001 0.00007 0.00000 -0.00007 37 7D-1 -0.00003 -0.00193 -0.00010 0.00029 0.00000 38 7D+2 0.00035 0.05175 0.03927 -0.02027 -0.00001 39 7D-2 0.00000 0.00001 0.00001 -0.00001 0.01326 40 8D 0 -0.00123 -0.00322 -0.00549 0.00176 0.00000 41 8D+1 0.00000 0.00000 0.00002 0.00000 0.00003 42 8D-1 0.00014 -0.00064 0.00005 0.00011 0.00000 43 8D+2 0.00308 0.01333 0.01071 -0.00365 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00310 45 3 Ag 1S 0.00054 0.00069 -0.00200 -0.00006 -0.00029 46 2S 0.00104 0.09401 0.00613 -0.01754 -0.01239 47 3S -0.00162 0.01871 -0.01338 -0.00133 0.00262 48 4PX 0.00026 0.00385 -0.00295 0.00036 0.00229 49 4PY 0.00036 0.01315 -0.00044 -0.00175 0.00075 50 4PZ 0.00000 0.00105 -0.00003 -0.00017 -0.00009 51 5PX -0.00328 -0.00922 0.00308 -0.00134 -0.00563 52 5PY -0.00261 -0.01458 0.00351 0.00030 -0.00438 53 5PZ -0.00001 -0.00113 0.00089 0.00013 0.00009 54 6PX 0.00112 -0.00009 0.00299 0.00314 0.00248 55 6PY 0.00156 0.00299 0.00527 -0.00002 0.00023 56 6PZ 0.00000 0.00107 0.00054 -0.00045 -0.00041 57 7D 0 0.00010 -0.01073 -0.04604 0.00442 0.00816 58 7D+1 -0.00006 0.00267 0.01154 -0.00051 -0.00223 59 7D-1 -0.00013 0.00196 0.00588 -0.00127 -0.00192 60 7D+2 0.00126 -0.00492 -0.02109 0.00900 0.00601 61 7D-2 -0.00002 0.02559 0.07284 -0.00464 -0.01838 62 8D 0 -0.00096 -0.00323 -0.01232 0.00081 0.00141 63 8D+1 0.00019 0.00057 0.00346 -0.00005 -0.00039 64 8D-1 0.00016 0.00049 0.00159 -0.00022 -0.00036 65 8D+2 -0.00077 -0.00041 -0.00572 0.00135 0.00096 66 8D-2 0.00173 0.00644 0.01997 -0.00065 -0.00308 67 4 Ag 1S 0.00135 -0.00004 0.00114 0.00054 -0.00005 68 2S -0.00023 -0.01557 0.00392 0.00072 -0.01171 69 3S 0.00182 -0.00046 0.00297 0.00051 -0.00030 70 4PX -0.00014 0.00958 -0.00351 -0.00197 -0.00124 71 4PY -0.00032 -0.00418 -0.00103 0.00023 0.00026 72 4PZ 0.00001 -0.00018 0.00007 0.00008 0.00019 73 5PX -0.00192 -0.01732 -0.00132 0.00262 0.00071 74 5PY -0.00061 0.00758 0.00173 -0.00104 -0.00162 75 5PZ 0.00025 0.00018 0.00060 0.00006 -0.00009 76 6PX 0.00035 -0.00270 -0.00144 0.00252 0.00204 77 6PY -0.00100 -0.00420 -0.00246 -0.00091 -0.00220 78 6PZ 0.00008 -0.00040 -0.00040 0.00001 -0.00004 79 7D 0 -0.00054 0.00345 0.01919 -0.00066 -0.00033 80 7D+1 0.00002 0.00330 -0.01774 -0.00041 -0.00043 81 7D-1 -0.00026 -0.00131 0.00328 0.00001 0.00037 82 7D+2 -0.00038 -0.01227 -0.00599 0.00049 0.00190 83 7D-2 -0.00058 -0.00958 0.00669 0.00086 -0.00233 84 8D 0 -0.00048 0.00164 0.00536 -0.00043 -0.00011 85 8D+1 -0.00016 0.00121 -0.00512 -0.00029 -0.00017 86 8D-1 -0.00013 -0.00013 0.00106 -0.00007 0.00006 87 8D+2 0.00006 -0.00379 -0.00178 0.00031 0.00086 88 8D-2 0.00027 -0.00413 0.00138 0.00070 -0.00027 89 5 Ag 1S 0.00083 -0.00227 0.00490 0.00067 0.00000 90 2S -0.00134 -0.06966 0.00327 0.00993 0.00000 91 3S 0.00003 -0.01127 -0.00138 0.00709 0.00000 92 4PX 0.00012 0.00201 -0.00073 -0.00113 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00144 94 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 95 5PX -0.00055 -0.00838 -0.00287 0.00227 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 -0.00240 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 98 6PX -0.00042 -0.00727 -0.00049 -0.00062 0.00000 99 6PY 0.00000 0.00001 -0.00001 0.00000 -0.00322 100 6PZ 0.00000 0.00001 0.00000 0.00000 0.00041 101 7D 0 -0.00083 0.00362 0.01872 -0.00166 0.00000 102 7D+1 0.00000 0.00001 -0.00004 0.00000 0.00014 103 7D-1 -0.00020 -0.00171 -0.00174 0.00019 0.00000 104 7D+2 -0.00008 -0.01659 0.00547 0.00380 0.00000 105 7D-2 0.00000 -0.00001 -0.00001 0.00000 -0.00229 106 8D 0 -0.00003 0.00238 0.00533 -0.00050 0.00000 107 8D+1 0.00000 0.00001 -0.00001 0.00000 0.00009 108 8D-1 -0.00011 -0.00030 -0.00063 0.00000 0.00000 109 8D+2 -0.00046 -0.00529 0.00175 0.00081 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00096 111 6 Ag 1S 0.00135 -0.00004 0.00115 0.00054 0.00005 112 2S -0.00023 -0.01557 0.00392 0.00072 0.01171 113 3S 0.00182 -0.00046 0.00297 0.00051 0.00030 114 4PX -0.00014 0.00958 -0.00351 -0.00197 0.00124 115 4PY 0.00032 0.00419 0.00103 -0.00023 0.00026 116 4PZ -0.00001 0.00017 -0.00007 -0.00008 0.00019 117 5PX -0.00192 -0.01732 -0.00132 0.00262 -0.00071 118 5PY 0.00061 -0.00759 -0.00173 0.00104 -0.00162 119 5PZ -0.00025 -0.00016 -0.00060 -0.00006 -0.00009 120 6PX 0.00035 -0.00268 -0.00145 0.00252 -0.00204 121 6PY 0.00100 0.00421 0.00246 0.00091 -0.00220 122 6PZ -0.00008 0.00040 0.00039 -0.00001 -0.00004 123 7D 0 -0.00054 0.00345 0.01915 -0.00066 0.00033 124 7D+1 -0.00002 -0.00329 0.01767 0.00041 -0.00043 125 7D-1 -0.00026 -0.00132 0.00337 0.00002 -0.00037 126 7D+2 -0.00038 -0.01228 -0.00595 0.00049 -0.00190 127 7D-2 0.00057 0.00957 -0.00671 -0.00086 -0.00233 128 8D 0 -0.00048 0.00164 0.00535 -0.00043 0.00011 129 8D+1 0.00016 -0.00120 0.00510 0.00029 -0.00017 130 8D-1 -0.00013 -0.00013 0.00109 -0.00006 -0.00006 131 8D+2 0.00006 -0.00379 -0.00177 0.00031 -0.00086 132 8D-2 -0.00027 0.00413 -0.00139 -0.00070 -0.00027 133 7 Ag 1S 0.00054 0.00069 -0.00199 -0.00006 0.00029 134 2S 0.00104 0.09402 0.00613 -0.01754 0.01239 135 3S -0.00162 0.01872 -0.01337 -0.00132 -0.00262 136 4PX 0.00026 0.00385 -0.00295 0.00036 -0.00229 137 4PY -0.00036 -0.01315 0.00044 0.00175 0.00075 138 4PZ 0.00000 -0.00104 0.00003 0.00017 -0.00009 139 5PX -0.00328 -0.00922 0.00308 -0.00134 0.00564 140 5PY 0.00261 0.01458 -0.00351 -0.00030 -0.00438 141 5PZ 0.00001 0.00112 -0.00089 -0.00013 0.00008 142 6PX 0.00112 -0.00009 0.00298 0.00314 -0.00248 143 6PY -0.00156 -0.00299 -0.00527 0.00002 0.00023 144 6PZ 0.00000 -0.00106 -0.00053 0.00044 -0.00041 145 7D 0 0.00010 -0.01073 -0.04603 0.00443 -0.00816 146 7D+1 0.00006 -0.00266 -0.01159 0.00050 -0.00222 147 7D-1 -0.00013 0.00195 0.00580 -0.00126 0.00191 148 7D+2 0.00126 -0.00491 -0.02108 0.00900 -0.00600 149 7D-2 0.00002 -0.02559 -0.07285 0.00465 -0.01838 150 8D 0 -0.00096 -0.00323 -0.01231 0.00081 -0.00141 151 8D+1 -0.00019 -0.00057 -0.00347 0.00004 -0.00038 152 8D-1 0.00016 0.00049 0.00157 -0.00021 0.00035 153 8D+2 -0.00077 -0.00040 -0.00572 0.00135 -0.00096 154 8D-2 -0.00173 -0.00645 -0.01997 0.00065 -0.00308 155 8 N 1S 0.00158 -0.00990 -0.00093 -0.00994 0.00000 156 2S -0.00560 0.01986 0.00137 0.02382 0.00000 157 3S -0.00163 0.02184 -0.00368 0.02469 0.00000 158 4PX -0.00284 0.07409 -0.03242 0.04635 0.00000 159 4PY 0.00000 0.00000 0.00001 0.00000 -0.00267 160 4PZ 0.00000 0.00003 -0.00001 0.00002 0.00056 161 5PX 0.00342 0.02130 -0.00971 0.02669 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00123 163 5PZ 0.00000 0.00001 0.00000 0.00001 0.00039 164 9 C 1S -0.00045 0.00422 -0.00273 0.00183 -0.00034 165 2S 0.00079 -0.01145 0.00535 -0.00442 0.00048 166 3S 0.00050 -0.01918 0.00400 -0.00163 0.00262 167 4PX -0.00167 -0.01741 -0.00276 -0.00275 0.00254 168 4PY -0.00065 -0.00809 0.01401 -0.00749 0.00041 169 4PZ -0.00008 -0.00107 0.00208 -0.00096 0.00043 170 5PX -0.00013 0.00574 -0.00413 -0.00243 -0.00342 171 5PY -0.00019 0.00443 0.00029 0.00310 0.00159 172 5PZ -0.00004 0.00062 0.00013 0.00038 0.00038 173 10 C 1S -0.00026 -0.00272 0.00195 -0.00128 0.00022 174 2S -0.00022 0.00643 -0.00319 0.00427 -0.00023 175 3S 0.00021 0.01690 -0.00765 0.00430 -0.00231 176 4PX 0.00085 0.01744 0.00339 0.00669 -0.00127 177 4PY 0.00031 0.00181 0.00384 0.00013 -0.00027 178 4PZ 0.00004 0.00016 0.00082 0.00004 -0.00020 179 5PX 0.00051 0.00629 -0.00252 0.00435 -0.00192 180 5PY 0.00132 -0.00216 0.00110 -0.00330 0.00082 181 5PZ 0.00018 -0.00033 0.00029 -0.00040 -0.00005 182 11 C 1S 0.00013 0.00036 -0.00035 -0.00048 0.00000 183 2S -0.00042 -0.00070 -0.00091 0.00150 0.00000 184 3S -0.00177 -0.00140 -0.00241 0.00693 0.00000 185 4PX -0.00002 0.00016 -0.00227 0.00164 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 -0.00039 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 188 5PX 0.00057 -0.00177 0.00055 -0.00425 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00162 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00014 191 12 C 1S -0.00026 -0.00272 0.00195 -0.00128 -0.00022 192 2S -0.00022 0.00644 -0.00319 0.00427 0.00023 193 3S 0.00021 0.01690 -0.00765 0.00430 0.00231 194 4PX 0.00085 0.01744 0.00338 0.00669 0.00127 195 4PY -0.00031 -0.00181 -0.00384 -0.00013 -0.00027 196 4PZ -0.00004 -0.00014 -0.00081 -0.00004 -0.00020 197 5PX 0.00051 0.00629 -0.00252 0.00435 0.00192 198 5PY -0.00132 0.00216 -0.00110 0.00330 0.00082 199 5PZ -0.00017 0.00034 -0.00029 0.00040 -0.00005 200 13 C 1S -0.00045 0.00422 -0.00273 0.00183 0.00034 201 2S 0.00079 -0.01145 0.00536 -0.00442 -0.00048 202 3S 0.00050 -0.01918 0.00401 -0.00163 -0.00262 203 4PX -0.00167 -0.01741 -0.00275 -0.00275 -0.00254 204 4PY 0.00065 0.00809 -0.01401 0.00749 0.00041 205 4PZ 0.00008 0.00106 -0.00208 0.00096 0.00043 206 5PX -0.00013 0.00574 -0.00413 -0.00243 0.00342 207 5PY 0.00019 -0.00443 -0.00029 -0.00310 0.00159 208 5PZ 0.00004 -0.00061 -0.00013 -0.00038 0.00038 209 14 H 1S -0.00014 0.00225 0.00150 0.00058 0.00000 210 2S 0.00091 0.00423 0.00183 -0.00257 0.00000 211 15 H 1S 0.00065 -0.00740 -0.00243 -0.00371 0.00064 212 2S 0.00020 -0.00404 -0.00033 -0.00455 0.00265 213 16 H 1S -0.00032 -0.00332 -0.00283 -0.00159 0.00028 214 2S 0.00096 -0.00571 -0.00081 -0.00487 0.00055 215 17 H 1S -0.00032 -0.00331 -0.00283 -0.00159 -0.00028 216 2S 0.00096 -0.00571 -0.00081 -0.00487 -0.00055 217 18 H 1S 0.00065 -0.00740 -0.00243 -0.00371 -0.00064 218 2S 0.00020 -0.00404 -0.00033 -0.00455 -0.00265 6 7 8 9 10 6 4PZ 0.99838 7 5PX -0.00001 0.01694 8 5PY -0.00077 0.00000 0.01638 9 5PZ 0.00471 0.00000 0.00081 0.00243 10 6PX 0.00000 0.00290 0.00000 0.00000 0.00513 11 6PY 0.00019 0.00000 0.00453 -0.00066 0.00000 12 6PZ -0.00154 0.00000 -0.00010 0.00041 0.00000 13 7D 0 0.00000 0.00624 0.00000 0.00000 0.02630 14 7D+1 -0.00005 0.00003 -0.00180 -0.00363 0.00000 15 7D-1 0.00000 -0.00181 0.00000 0.00000 0.00058 16 7D+2 0.00000 0.01655 0.00000 0.00001 0.00507 17 7D-2 -0.00006 0.00000 -0.02907 -0.00132 0.00001 18 8D 0 0.00000 0.00055 0.00000 0.00000 0.00696 19 8D+1 -0.00012 0.00001 -0.00058 -0.00067 0.00000 20 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00027 21 8D+2 0.00000 0.00576 0.00000 0.00000 0.00165 22 8D-2 -0.00006 0.00000 -0.00816 -0.00042 0.00000 23 2 Ag 1S 0.00000 0.00263 0.00000 0.00000 -0.00089 24 2S 0.00000 0.02086 0.00000 0.00000 0.00375 25 3S 0.00000 -0.00675 0.00000 0.00000 -0.00801 26 4PX 0.00000 0.00016 0.00000 0.00000 -0.00177 27 4PY 0.00011 0.00000 -0.00627 -0.00045 0.00000 28 4PZ -0.00019 0.00000 0.00004 -0.00018 0.00000 29 5PX 0.00000 -0.00906 0.00000 -0.00001 0.00183 30 5PY -0.00007 0.00000 0.00867 0.00022 0.00000 31 5PZ -0.00034 0.00000 -0.00019 0.00043 0.00000 32 6PX 0.00000 0.00555 0.00000 0.00000 0.00398 33 6PY 0.00070 0.00000 -0.00255 -0.00132 0.00000 34 6PZ -0.00031 0.00000 0.00018 0.00012 0.00000 35 7D 0 0.00000 -0.01564 0.00000 0.00000 -0.00550 36 7D+1 0.00864 0.00002 0.00192 -0.02021 0.00001 37 7D-1 0.00000 -0.00143 0.00000 0.00000 -0.00177 38 7D+2 0.00000 0.03577 0.00001 0.00000 -0.00055 39 7D-2 0.00043 0.00001 -0.01368 -0.00030 0.00000 40 8D 0 0.00000 -0.00492 0.00000 0.00000 -0.00136 41 8D+1 0.00190 0.00000 0.00054 -0.00562 0.00000 42 8D-1 0.00000 -0.00038 0.00000 0.00000 -0.00047 43 8D+2 0.00000 0.01027 0.00000 0.00000 -0.00005 44 8D-2 0.00013 0.00000 -0.00366 -0.00006 0.00000 45 3 Ag 1S -0.00003 0.00199 0.00668 0.00048 -0.00095 46 2S -0.00047 0.01812 0.02427 0.00111 0.00096 47 3S 0.00013 -0.00087 0.00015 0.00021 -0.00282 48 4PX 0.00013 -0.00136 -0.00524 -0.00040 -0.00128 49 4PY 0.00008 0.00169 -0.00366 -0.00025 -0.00011 50 4PZ -0.00027 0.00009 0.00012 -0.00009 0.00014 51 5PX -0.00031 0.00017 0.00571 0.00033 0.00155 52 5PY -0.00023 -0.00136 0.00361 0.00014 0.00052 53 5PZ -0.00008 -0.00004 -0.00025 -0.00002 0.00009 54 6PX 0.00037 -0.00157 0.00149 -0.00073 -0.00207 55 6PY 0.00014 0.00137 0.00316 -0.00024 -0.00045 56 6PZ 0.00047 0.00059 0.00057 -0.00037 0.00023 57 7D 0 0.00157 -0.01127 -0.02346 -0.00397 -0.00455 58 7D+1 0.00440 0.00142 0.00543 -0.01330 -0.00446 59 7D-1 0.00756 0.00264 0.00513 -0.01891 -0.00256 60 7D+2 0.00095 -0.02118 -0.01554 -0.00290 0.01182 61 7D-2 -0.00161 0.02341 0.04700 0.00413 0.01043 62 8D 0 0.00033 -0.00322 -0.00673 -0.00112 -0.00116 63 8D+1 0.00099 0.00041 0.00148 -0.00371 -0.00126 64 8D-1 0.00180 0.00072 0.00146 -0.00533 -0.00075 65 8D+2 0.00021 -0.00568 -0.00447 -0.00084 0.00325 66 8D-2 -0.00028 0.00654 0.01286 0.00113 0.00293 67 4 Ag 1S -0.00002 0.00238 0.00159 0.00023 0.00074 68 2S -0.00057 -0.00238 0.02254 0.00120 0.00604 69 3S -0.00041 -0.00044 0.00664 0.00079 0.00384 70 4PX -0.00008 0.00025 0.00133 0.00009 -0.00075 71 4PY 0.00002 -0.00104 -0.00049 -0.00008 0.00068 72 4PZ -0.00008 0.00011 -0.00042 0.00027 -0.00005 73 5PX 0.00017 -0.00296 -0.00357 -0.00037 -0.00139 74 5PY -0.00001 0.00155 0.00254 0.00011 -0.00083 75 5PZ 0.00026 -0.00004 0.00062 -0.00056 0.00028 76 6PX 0.00053 -0.00243 -0.00031 -0.00094 -0.00109 77 6PY -0.00020 0.00047 0.00021 0.00040 0.00038 78 6PZ 0.00000 -0.00015 -0.00047 0.00008 0.00009 79 7D 0 -0.00028 -0.00386 0.00119 -0.00022 0.00428 80 7D+1 0.00057 -0.00480 -0.00162 0.00097 0.00103 81 7D-1 0.00037 -0.00144 -0.00104 0.00094 -0.00065 82 7D+2 0.00013 -0.00420 -0.00146 0.00045 0.00055 83 7D-2 -0.00014 0.00290 0.00137 0.00084 0.00002 84 8D 0 -0.00002 -0.00094 0.00004 -0.00013 0.00105 85 8D+1 0.00003 -0.00126 -0.00050 0.00042 0.00029 86 8D-1 0.00006 -0.00031 -0.00028 0.00029 -0.00021 87 8D+2 0.00005 -0.00136 -0.00075 0.00011 0.00025 88 8D-2 -0.00001 0.00040 0.00004 0.00019 0.00004 89 5 Ag 1S 0.00000 0.00314 0.00000 0.00000 0.00164 90 2S 0.00001 -0.01086 0.00000 -0.00001 0.00625 91 3S 0.00000 -0.00314 0.00000 0.00000 0.00083 92 4PX 0.00000 0.00128 0.00000 0.00000 0.00000 93 4PY 0.00004 0.00000 -0.00276 -0.00002 0.00000 94 4PZ -0.00011 0.00000 0.00011 0.00033 0.00000 95 5PX 0.00000 -0.00326 0.00000 0.00000 -0.00092 96 5PY -0.00003 0.00000 0.00542 0.00015 0.00000 97 5PZ 0.00033 0.00000 -0.00021 -0.00057 0.00000 98 6PX 0.00000 0.00000 0.00000 0.00000 0.00035 99 6PY -0.00069 0.00000 0.00140 0.00123 0.00000 100 6PZ 0.00006 0.00000 0.00018 0.00001 0.00000 101 7D 0 0.00000 -0.00262 0.00000 0.00000 0.00489 102 7D+1 0.00081 -0.00002 -0.00113 -0.00134 -0.00001 103 7D-1 0.00000 -0.00173 0.00000 0.00000 0.00469 104 7D+2 0.00000 0.00482 0.00000 0.00000 -0.00249 105 7D-2 -0.00012 0.00000 0.00491 0.00032 0.00000 106 8D 0 0.00000 -0.00048 0.00000 0.00000 0.00132 107 8D+1 0.00004 0.00000 -0.00039 -0.00022 0.00000 108 8D-1 0.00000 -0.00048 0.00000 0.00000 0.00134 109 8D+2 0.00000 0.00124 0.00000 0.00000 -0.00068 110 8D-2 -0.00005 0.00000 0.00174 0.00012 0.00000 111 6 Ag 1S 0.00002 0.00239 -0.00159 -0.00023 0.00074 112 2S 0.00057 -0.00238 -0.02254 -0.00121 0.00605 113 3S 0.00041 -0.00044 -0.00664 -0.00079 0.00384 114 4PX 0.00008 0.00025 -0.00133 -0.00008 -0.00075 115 4PY 0.00002 0.00104 -0.00049 -0.00007 -0.00068 116 4PZ -0.00008 -0.00011 -0.00042 0.00027 0.00005 117 5PX -0.00016 -0.00296 0.00357 0.00037 -0.00139 118 5PY -0.00001 -0.00155 0.00254 0.00010 0.00083 119 5PZ 0.00026 0.00005 0.00062 -0.00056 -0.00028 120 6PX -0.00053 -0.00243 0.00031 0.00094 -0.00108 121 6PY -0.00020 -0.00047 0.00021 0.00040 -0.00038 122 6PZ 0.00000 0.00015 -0.00047 0.00008 -0.00009 123 7D 0 0.00028 -0.00387 -0.00119 0.00022 0.00427 124 7D+1 0.00057 0.00477 -0.00161 0.00097 -0.00103 125 7D-1 -0.00037 -0.00142 0.00103 -0.00094 -0.00064 126 7D+2 -0.00013 -0.00419 0.00145 -0.00045 0.00055 127 7D-2 -0.00014 -0.00291 0.00138 0.00084 -0.00003 128 8D 0 0.00002 -0.00094 -0.00004 0.00013 0.00105 129 8D+1 0.00003 0.00126 -0.00050 0.00042 -0.00029 130 8D-1 -0.00006 -0.00031 0.00028 -0.00029 -0.00021 131 8D+2 -0.00005 -0.00136 0.00075 -0.00011 0.00025 132 8D-2 -0.00001 -0.00040 0.00004 0.00019 -0.00004 133 7 Ag 1S 0.00003 0.00200 -0.00668 -0.00048 -0.00095 134 2S 0.00046 0.01812 -0.02427 -0.00109 0.00096 135 3S -0.00013 -0.00087 -0.00015 -0.00022 -0.00282 136 4PX -0.00013 -0.00136 0.00524 0.00040 -0.00128 137 4PY 0.00008 -0.00169 -0.00366 -0.00025 0.00011 138 4PZ -0.00027 -0.00009 0.00012 -0.00009 -0.00014 139 5PX 0.00031 0.00017 -0.00571 -0.00033 0.00155 140 5PY -0.00023 0.00136 0.00361 0.00014 -0.00052 141 5PZ -0.00008 0.00004 -0.00025 -0.00002 -0.00009 142 6PX -0.00037 -0.00157 -0.00149 0.00072 -0.00207 143 6PY 0.00014 -0.00137 0.00316 -0.00024 0.00045 144 6PZ 0.00047 -0.00058 0.00057 -0.00037 -0.00023 145 7D 0 -0.00156 -0.01128 0.02346 0.00395 -0.00456 146 7D+1 0.00441 -0.00143 0.00541 -0.01331 0.00442 147 7D-1 -0.00756 0.00261 -0.00508 0.01891 -0.00255 148 7D+2 -0.00095 -0.02118 0.01552 0.00288 0.01183 149 7D-2 -0.00160 -0.02343 0.04701 0.00411 -0.01042 150 8D 0 -0.00033 -0.00322 0.00673 0.00111 -0.00116 151 8D+1 0.00099 -0.00042 0.00148 -0.00371 0.00125 152 8D-1 -0.00180 0.00072 -0.00144 0.00533 -0.00075 153 8D+2 -0.00021 -0.00568 0.00446 0.00084 0.00325 154 8D-2 -0.00028 -0.00655 0.01286 0.00113 -0.00292 155 8 N 1S 0.00000 0.01003 0.00000 0.00000 0.00237 156 2S 0.00001 -0.01893 0.00000 -0.00001 -0.00385 157 3S 0.00001 -0.02585 0.00000 -0.00001 -0.00869 158 4PX 0.00002 -0.04713 0.00000 -0.00002 -0.02303 159 4PY 0.00054 0.00000 0.00949 0.00032 0.00001 160 4PZ -0.00683 -0.00003 0.00064 0.00733 -0.00002 161 5PX 0.00001 -0.02356 0.00000 -0.00001 -0.00963 162 5PY 0.00055 0.00000 -0.00004 -0.00053 0.00000 163 5PZ -0.00218 -0.00001 -0.00026 0.00308 -0.00001 164 9 C 1S -0.00006 -0.00026 0.00041 0.00009 -0.00463 165 2S 0.00009 0.00250 0.00059 -0.00005 0.00556 166 3S 0.00047 0.00200 0.00135 -0.00018 0.00237 167 4PX 0.00035 -0.00380 -0.01065 -0.00125 0.00160 168 4PY 0.00048 0.01367 -0.00093 -0.00055 0.00632 169 4PZ -0.00339 0.00163 -0.00010 0.00253 0.00062 170 5PX -0.00027 -0.00148 -0.00040 -0.00012 -0.00019 171 5PY 0.00041 0.00073 -0.00257 -0.00040 0.00000 172 5PZ -0.00140 0.00005 -0.00028 0.00074 -0.00015 173 10 C 1S 0.00003 -0.00214 -0.00152 -0.00018 -0.00238 174 2S -0.00004 0.00094 0.00243 0.00030 0.00205 175 3S -0.00027 -0.00470 0.00232 0.00031 -0.00171 176 4PX -0.00017 -0.00418 0.00799 0.00088 -0.00200 177 4PY -0.00018 -0.00051 0.00145 0.00046 0.01212 178 4PZ 0.00114 -0.00020 0.00063 -0.00309 0.00141 179 5PX -0.00020 -0.00492 -0.00047 -0.00002 -0.00026 180 5PY -0.00010 0.00067 0.00149 0.00038 0.00138 181 5PZ 0.00095 0.00003 0.00037 -0.00118 0.00016 182 11 C 1S 0.00000 -0.00107 0.00000 0.00000 -0.00592 183 2S 0.00000 -0.00026 0.00000 0.00000 0.00823 184 3S 0.00000 -0.00441 0.00000 0.00000 0.00484 185 4PX 0.00000 -0.00050 0.00000 0.00000 0.01406 186 4PY -0.00045 0.00000 0.00230 0.00102 0.00000 187 4PZ 0.00296 0.00000 0.00081 -0.00537 0.00001 188 5PX 0.00000 0.00335 0.00000 0.00000 0.00085 189 5PY 0.00001 0.00000 0.00196 0.00049 0.00000 190 5PZ 0.00095 0.00000 0.00037 -0.00189 0.00000 191 12 C 1S -0.00003 -0.00214 0.00152 0.00018 -0.00238 192 2S 0.00004 0.00094 -0.00243 -0.00030 0.00205 193 3S 0.00027 -0.00470 -0.00232 -0.00031 -0.00171 194 4PX 0.00018 -0.00418 -0.00799 -0.00089 -0.00200 195 4PY -0.00018 0.00051 0.00145 0.00047 -0.01211 196 4PZ 0.00114 0.00020 0.00063 -0.00309 -0.00141 197 5PX 0.00020 -0.00492 0.00047 0.00002 -0.00026 198 5PY -0.00010 -0.00067 0.00149 0.00038 -0.00138 199 5PZ 0.00096 -0.00004 0.00037 -0.00118 -0.00016 200 13 C 1S 0.00006 -0.00026 -0.00041 -0.00009 -0.00463 201 2S -0.00009 0.00250 -0.00059 0.00005 0.00556 202 3S -0.00047 0.00200 -0.00135 0.00018 0.00237 203 4PX -0.00035 -0.00380 0.01064 0.00125 0.00161 204 4PY 0.00048 -0.01366 -0.00093 -0.00056 -0.00632 205 4PZ -0.00338 -0.00163 -0.00009 0.00253 -0.00062 206 5PX 0.00027 -0.00148 0.00040 0.00012 -0.00019 207 5PY 0.00041 -0.00073 -0.00257 -0.00040 0.00000 208 5PZ -0.00140 -0.00005 -0.00028 0.00074 0.00015 209 14 H 1S 0.00000 -0.00016 0.00000 0.00000 -0.00386 210 2S 0.00000 0.00182 0.00000 0.00000 -0.00448 211 15 H 1S 0.00009 -0.00154 -0.00225 -0.00023 0.00211 212 2S 0.00027 0.00306 -0.00334 -0.00026 0.00276 213 16 H 1S 0.00003 0.00313 -0.00174 -0.00014 -0.00289 214 2S 0.00004 0.00390 -0.00139 -0.00008 -0.00088 215 17 H 1S -0.00003 0.00313 0.00174 0.00014 -0.00288 216 2S -0.00004 0.00390 0.00139 0.00008 -0.00088 217 18 H 1S -0.00009 -0.00154 0.00225 0.00023 0.00211 218 2S -0.00027 0.00306 0.00334 0.00026 0.00276 11 12 13 14 15 11 6PY 0.02180 12 6PZ 0.00119 0.00075 13 7D 0 0.00000 0.00000 0.75290 14 7D+1 0.00422 -0.01103 0.00000 0.75406 15 7D-1 -0.00010 -0.00002 0.00012 0.00000 0.75582 16 7D+2 0.00002 0.00000 0.00308 0.00000 0.00076 17 7D-2 -0.02743 -0.00175 0.00000 -0.00053 0.00000 18 8D 0 0.00000 0.00000 0.20559 0.00000 0.00070 19 8D+1 0.00127 -0.00298 0.00000 0.20991 0.00000 20 8D-1 -0.00003 -0.00001 0.00060 0.00000 0.20989 21 8D+2 0.00001 0.00000 -0.00041 0.00000 0.00008 22 8D-2 -0.00630 -0.00030 0.00000 -0.00057 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00016 0.00000 0.00014 24 2S 0.00001 -0.00001 -0.01361 0.00001 -0.00150 25 3S 0.00000 0.00000 -0.02175 -0.00004 -0.00578 26 4PX 0.00000 0.00000 -0.01042 0.00000 -0.00041 27 4PY -0.00518 -0.00025 0.00000 0.00007 0.00000 28 4PZ -0.00004 0.00034 0.00000 -0.00893 0.00000 29 5PX 0.00000 0.00000 0.02229 0.00000 -0.00136 30 5PY 0.00697 -0.00038 0.00000 -0.00547 -0.00001 31 5PZ 0.00028 -0.00027 0.00000 0.02169 0.00000 32 6PX 0.00001 0.00000 -0.02162 -0.00006 0.00208 33 6PY -0.01263 0.00022 -0.00003 -0.02886 -0.00008 34 6PZ 0.00023 -0.00026 0.00002 0.00571 0.00000 35 7D 0 0.00000 0.00000 -0.01210 0.00000 -0.00005 36 7D+1 -0.00475 0.00265 0.00000 0.02966 0.00000 37 7D-1 -0.00003 0.00000 0.00020 0.00000 -0.00824 38 7D+2 -0.00001 0.00000 0.00646 0.00001 -0.00026 39 7D-2 0.03218 0.00217 0.00000 0.00088 0.00000 40 8D 0 0.00000 0.00000 -0.00066 0.00000 0.00011 41 8D+1 -0.00150 0.00070 0.00000 0.00205 0.00000 42 8D-1 -0.00001 0.00000 -0.00017 0.00000 -0.00221 43 8D+2 0.00000 0.00000 -0.00027 0.00000 -0.00022 44 8D-2 0.00910 0.00060 0.00000 0.00037 0.00000 45 3 Ag 1S -0.00108 0.00019 0.00042 -0.00005 0.00018 46 2S 0.00811 -0.00069 -0.01276 0.00206 0.00271 47 3S -0.00390 -0.00050 -0.04458 0.00951 0.00207 48 4PX 0.00303 0.00056 -0.00404 0.00046 0.00160 49 4PY -0.00133 -0.00023 -0.00798 0.00149 0.00179 50 4PZ -0.00056 0.00042 -0.00148 -0.00434 -0.00755 51 5PX 0.00178 -0.00003 0.01502 -0.00078 -0.00472 52 5PY 0.00391 0.00030 0.01917 -0.00479 -0.00434 53 5PZ 0.00097 -0.00027 0.00367 0.00938 0.01986 54 6PX 0.01094 0.00080 0.00194 0.00132 -0.00334 55 6PY 0.00453 0.00019 0.01065 -0.00148 -0.00364 56 6PZ -0.00015 -0.00038 0.00126 0.00224 0.00297 57 7D 0 -0.00977 0.00080 -0.01168 0.00266 0.00421 58 7D+1 0.02045 0.00201 0.00232 0.00145 0.01509 59 7D-1 0.00426 -0.00643 0.00432 0.01585 0.01929 60 7D+2 -0.00139 -0.00242 -0.00632 0.00306 0.00100 61 7D-2 0.01339 0.00167 0.00486 -0.00103 -0.00391 62 8D 0 -0.00269 0.00026 -0.00050 0.00029 0.00036 63 8D+1 0.00595 0.00054 0.00007 -0.00008 0.00080 64 8D-1 0.00110 -0.00176 0.00033 0.00200 0.00131 65 8D+2 0.00006 -0.00062 -0.00168 -0.00004 -0.00015 66 8D-2 0.00373 0.00047 -0.00050 -0.00039 -0.00047 67 4 Ag 1S -0.00032 0.00023 -0.00028 0.00003 0.00010 68 2S 0.01241 -0.00042 0.00374 -0.00101 -0.00045 69 3S 0.00709 -0.00031 0.00861 0.01383 0.00505 70 4PX 0.00336 0.00034 -0.00038 -0.00012 -0.00055 71 4PY 0.00004 -0.00027 0.00038 -0.00010 0.00031 72 4PZ -0.00054 -0.00001 -0.00017 -0.00060 -0.00028 73 5PX -0.00198 0.00023 0.00168 -0.00190 -0.00123 74 5PY -0.00091 -0.00003 0.00060 -0.00236 -0.00126 75 5PZ 0.00091 0.00005 0.00001 -0.00110 -0.00025 76 6PX 0.00582 0.00040 0.00099 -0.00464 -0.00380 77 6PY -0.00335 -0.00028 -0.00398 -0.00099 0.00228 78 6PZ -0.00083 0.00022 -0.00017 -0.00155 -0.00201 79 7D 0 -0.01569 -0.00022 -0.00035 -0.00057 -0.00058 80 7D+1 -0.02553 0.00351 -0.00008 0.00202 0.00167 81 7D-1 0.00850 0.00363 0.00002 0.00216 -0.00039 82 7D+2 -0.00786 0.00014 0.00234 -0.00024 0.00077 83 7D-2 0.00912 0.00002 0.00253 0.00002 -0.00018 84 8D 0 -0.00457 -0.00004 0.00021 -0.00054 -0.00037 85 8D+1 -0.00732 0.00096 0.00006 0.00131 0.00090 86 8D-1 0.00240 0.00100 -0.00004 0.00110 0.00018 87 8D+2 -0.00250 0.00002 0.00063 0.00014 0.00043 88 8D-2 0.00246 -0.00001 0.00084 0.00036 0.00031 89 5 Ag 1S 0.00000 0.00000 -0.00046 0.00000 0.00017 90 2S 0.00001 0.00000 0.00627 -0.00001 0.00237 91 3S -0.00001 0.00000 0.00636 0.00005 0.00502 92 4PX 0.00000 0.00000 0.00135 0.00000 -0.00004 93 4PY -0.00481 -0.00063 0.00000 0.00012 0.00000 94 4PZ 0.00125 0.00012 0.00000 -0.00084 0.00000 95 5PX 0.00000 0.00000 -0.00154 -0.00001 -0.00106 96 5PY 0.00225 -0.00007 0.00000 -0.00114 -0.00001 97 5PZ -0.00172 -0.00001 0.00000 0.00149 0.00000 98 6PX 0.00000 0.00000 -0.00165 -0.00002 0.00218 99 6PY -0.00700 -0.00051 0.00002 0.00504 0.00011 100 6PZ 0.00140 0.00002 0.00000 -0.00102 -0.00002 101 7D 0 0.00000 -0.00001 0.00077 0.00000 0.00001 102 7D+1 0.01561 0.00267 0.00000 0.00342 0.00000 103 7D-1 -0.00005 -0.00001 0.00007 0.00000 -0.00023 104 7D+2 0.00003 0.00001 0.00044 0.00000 0.00030 105 7D-2 -0.00929 -0.00013 0.00000 -0.00022 0.00000 106 8D 0 0.00000 0.00000 -0.00021 0.00000 -0.00034 107 8D+1 0.00458 0.00077 0.00000 0.00049 0.00000 108 8D-1 -0.00002 0.00000 0.00009 0.00000 0.00009 109 8D+2 0.00001 0.00000 0.00075 0.00000 0.00009 110 8D-2 -0.00241 -0.00004 0.00000 -0.00005 0.00000 111 6 Ag 1S 0.00032 -0.00023 -0.00028 -0.00003 0.00010 112 2S -0.01239 0.00042 0.00374 0.00101 -0.00044 113 3S -0.00710 0.00030 0.00858 -0.01378 0.00496 114 4PX -0.00336 -0.00034 -0.00037 0.00012 -0.00055 115 4PY 0.00004 -0.00027 -0.00038 -0.00009 -0.00031 116 4PZ -0.00054 -0.00001 0.00017 -0.00060 0.00028 117 5PX 0.00198 -0.00022 0.00168 0.00188 -0.00123 118 5PY -0.00090 -0.00003 -0.00060 -0.00236 0.00124 119 5PZ 0.00090 0.00005 -0.00001 -0.00111 0.00025 120 6PX -0.00582 -0.00039 0.00102 0.00465 -0.00361 121 6PY -0.00335 -0.00028 0.00399 -0.00098 -0.00219 122 6PZ -0.00082 0.00022 0.00017 -0.00156 0.00203 123 7D 0 0.01577 0.00021 -0.00034 0.00057 -0.00057 124 7D+1 -0.02533 0.00354 0.00008 0.00203 -0.00167 125 7D-1 -0.00843 -0.00362 0.00002 -0.00216 -0.00039 126 7D+2 0.00778 -0.00015 0.00234 0.00024 0.00077 127 7D-2 0.00912 0.00002 -0.00253 0.00002 0.00017 128 8D 0 0.00459 0.00004 0.00021 0.00054 -0.00036 129 8D+1 -0.00726 0.00097 -0.00006 0.00131 -0.00090 130 8D-1 -0.00238 -0.00100 -0.00004 -0.00110 0.00018 131 8D+2 0.00248 -0.00002 0.00063 -0.00014 0.00043 132 8D-2 0.00246 -0.00001 -0.00084 0.00036 -0.00031 133 7 Ag 1S 0.00108 -0.00018 0.00042 0.00005 0.00018 134 2S -0.00810 0.00067 -0.01277 -0.00203 0.00268 135 3S 0.00391 0.00050 -0.04459 -0.00950 0.00199 136 4PX -0.00303 -0.00056 -0.00404 -0.00046 0.00159 137 4PY -0.00133 -0.00023 0.00799 0.00148 -0.00177 138 4PZ -0.00055 0.00042 0.00147 -0.00434 0.00755 139 5PX -0.00178 0.00003 0.01503 0.00077 -0.00470 140 5PY 0.00391 0.00030 -0.01917 -0.00477 0.00431 141 5PZ 0.00097 -0.00027 -0.00365 0.00938 -0.01987 142 6PX -0.01094 -0.00080 0.00196 -0.00133 -0.00317 143 6PY 0.00452 0.00019 -0.01066 -0.00148 0.00354 144 6PZ -0.00016 -0.00038 -0.00126 0.00224 -0.00295 145 7D 0 0.00977 -0.00081 -0.01168 -0.00265 0.00418 146 7D+1 0.02025 0.00197 -0.00231 0.00146 -0.01510 147 7D-1 -0.00407 0.00646 0.00430 -0.01586 0.01929 148 7D+2 0.00147 0.00242 -0.00632 -0.00304 0.00099 149 7D-2 0.01341 0.00168 -0.00486 -0.00104 0.00389 150 8D 0 0.00269 -0.00027 -0.00050 -0.00029 0.00035 151 8D+1 0.00589 0.00053 -0.00007 -0.00008 -0.00080 152 8D-1 -0.00104 0.00176 0.00032 -0.00201 0.00131 153 8D+2 -0.00003 0.00062 -0.00168 0.00004 -0.00015 154 8D-2 0.00374 0.00047 0.00049 -0.00039 0.00046 155 8 N 1S 0.00000 0.00000 -0.00210 0.00000 -0.00011 156 2S 0.00000 0.00000 0.00587 -0.00001 0.00053 157 3S 0.00000 0.00001 0.01282 -0.00002 -0.00082 158 4PX -0.00001 0.00000 0.00225 -0.00001 0.00072 159 4PY -0.05262 -0.00630 0.00000 0.00060 0.00000 160 4PZ -0.00824 0.00740 0.00000 0.00368 0.00000 161 5PX 0.00000 0.00000 0.01248 -0.00002 0.00178 162 5PY 0.01207 0.00093 0.00000 -0.00013 -0.00001 163 5PZ 0.00100 0.00353 0.00000 -0.00610 0.00000 164 9 C 1S -0.00720 -0.00078 -0.00006 0.00060 0.00019 165 2S 0.01569 0.00153 -0.00074 -0.00139 -0.00038 166 3S 0.02722 0.00271 0.00392 -0.00575 -0.00128 167 4PX 0.01054 0.00175 0.00375 -0.00194 -0.00074 168 4PY 0.03661 0.00265 -0.00378 -0.00436 0.00085 169 4PZ 0.00439 0.00459 -0.00019 0.02696 0.00141 170 5PX 0.01150 0.00118 -0.00914 0.00367 0.00206 171 5PY 0.00837 0.00090 0.00202 -0.00069 0.00168 172 5PZ 0.00106 0.00122 -0.00131 0.01064 -0.00750 173 10 C 1S 0.00116 0.00015 0.00003 -0.00026 -0.00017 174 2S -0.00373 -0.00043 0.00139 0.00043 0.00005 175 3S 0.00421 0.00030 -0.00614 0.00342 0.00295 176 4PX 0.00297 -0.00036 -0.00069 0.00114 0.00074 177 4PY 0.01860 0.00208 -0.00066 0.00010 -0.00071 178 4PZ 0.00278 0.00051 0.00096 -0.00008 0.00447 179 5PX -0.00312 -0.00030 -0.00173 0.00318 0.00100 180 5PY -0.00434 -0.00048 -0.00678 -0.00150 0.00004 181 5PZ -0.00032 -0.00032 0.00057 0.00309 0.00675 182 11 C 1S 0.00000 0.00000 -0.00046 0.00000 0.00009 183 2S 0.00001 0.00000 0.00092 0.00000 -0.00022 184 3S 0.00000 0.00000 0.01085 0.00000 -0.00184 185 4PX 0.00001 0.00000 0.00184 0.00001 -0.00038 186 4PY -0.00858 -0.00141 0.00000 0.00281 0.00000 187 4PZ -0.00060 -0.00137 -0.00001 -0.01944 0.00000 188 5PX 0.00000 0.00000 -0.00101 0.00001 -0.00005 189 5PY 0.00314 0.00020 0.00000 -0.00032 0.00000 190 5PZ 0.00051 -0.00051 -0.00001 -0.01405 0.00000 191 12 C 1S -0.00116 -0.00015 0.00003 0.00026 -0.00017 192 2S 0.00373 0.00043 0.00139 -0.00043 0.00005 193 3S -0.00421 -0.00029 -0.00615 -0.00342 0.00293 194 4PX -0.00297 0.00037 -0.00069 -0.00115 0.00073 195 4PY 0.01860 0.00207 0.00066 0.00009 0.00071 196 4PZ 0.00270 0.00049 -0.00096 -0.00008 -0.00447 197 5PX 0.00312 0.00030 -0.00173 -0.00318 0.00100 198 5PY -0.00434 -0.00048 0.00678 -0.00151 -0.00004 199 5PZ -0.00035 -0.00032 -0.00057 0.00309 -0.00675 200 13 C 1S 0.00719 0.00077 -0.00006 -0.00060 0.00018 201 2S -0.01569 -0.00153 -0.00073 0.00140 -0.00037 202 3S -0.02723 -0.00271 0.00393 0.00576 -0.00124 203 4PX -0.01054 -0.00176 0.00376 0.00190 -0.00072 204 4PY 0.03662 0.00265 0.00378 -0.00437 -0.00086 205 4PZ 0.00430 0.00457 0.00023 0.02696 -0.00142 206 5PX -0.01150 -0.00118 -0.00914 -0.00367 0.00204 207 5PY 0.00838 0.00090 -0.00202 -0.00069 -0.00168 208 5PZ 0.00101 0.00122 0.00132 0.01063 0.00750 209 14 H 1S 0.00000 0.00000 -0.00048 0.00000 0.00016 210 2S 0.00000 0.00000 -0.00352 0.00000 0.00088 211 15 H 1S -0.00849 -0.00044 0.00000 -0.00051 -0.00062 212 2S -0.01199 -0.00071 -0.00472 0.00029 0.00081 213 16 H 1S -0.00912 -0.00093 -0.00009 -0.00018 -0.00006 214 2S -0.00984 -0.00104 -0.00554 -0.00032 0.00065 215 17 H 1S 0.00911 0.00092 -0.00009 0.00018 -0.00005 216 2S 0.00984 0.00103 -0.00554 0.00034 0.00065 217 18 H 1S 0.00849 0.00043 0.00000 0.00051 -0.00062 218 2S 0.01199 0.00071 -0.00472 -0.00027 0.00080 16 17 18 19 20 16 7D+2 0.74043 17 7D-2 0.00000 0.74989 18 8D 0 -0.00076 0.00000 0.05633 19 8D+1 0.00000 -0.00043 0.00000 0.05852 20 8D-1 0.00032 0.00000 0.00035 0.00000 0.05839 21 8D+2 0.20665 0.00000 -0.00069 0.00000 0.00005 22 8D-2 0.00000 0.20630 0.00000 -0.00019 0.00000 23 2 Ag 1S -0.00003 0.00000 -0.00141 0.00000 0.00001 24 2S 0.04935 0.00001 -0.00420 0.00000 -0.00054 25 3S 0.05864 0.00002 -0.00527 -0.00001 -0.00165 26 4PX 0.02422 0.00001 -0.00194 0.00000 -0.00010 27 4PY 0.00000 -0.00537 0.00000 -0.00005 0.00000 28 4PZ 0.00000 -0.00023 0.00000 -0.00200 0.00000 29 5PX -0.06003 -0.00001 0.00731 0.00000 -0.00044 30 5PY 0.00000 -0.00537 0.00000 -0.00159 0.00000 31 5PZ 0.00001 -0.00100 0.00000 0.00613 0.00000 32 6PX 0.00655 0.00003 -0.00682 -0.00002 0.00063 33 6PY -0.00001 -0.02176 -0.00001 -0.00832 -0.00002 34 6PZ 0.00001 -0.00105 0.00000 0.00161 0.00000 35 7D 0 0.00758 0.00000 -0.00105 0.00000 -0.00015 36 7D+1 0.00000 -0.00001 0.00000 0.00228 0.00000 37 7D-1 -0.00011 0.00000 -0.00005 0.00000 -0.00231 38 7D+2 -0.02003 -0.00002 -0.00175 0.00000 0.00012 39 7D-2 -0.00001 0.03613 0.00000 0.00027 0.00000 40 8D 0 -0.00198 0.00000 0.00044 0.00000 0.00000 41 8D+1 0.00000 0.00034 0.00000 -0.00109 0.00000 42 8D-1 0.00028 0.00000 -0.00007 0.00000 -0.00060 43 8D+2 -0.00110 0.00000 -0.00105 0.00000 -0.00001 44 8D-2 0.00000 0.00951 0.00000 0.00011 0.00000 45 3 Ag 1S -0.00067 -0.00170 -0.00078 0.00014 0.00026 46 2S -0.01423 0.01149 -0.00475 0.00048 0.00070 47 3S -0.04142 0.03423 -0.01201 0.00272 0.00033 48 4PX -0.01491 0.00675 -0.00064 0.00006 0.00028 49 4PY -0.00284 0.01647 -0.00150 0.00026 0.00030 50 4PZ -0.00067 0.00118 -0.00031 -0.00103 -0.00169 51 5PX 0.02471 -0.01062 0.00421 -0.00022 -0.00132 52 5PY 0.01648 -0.03667 0.00533 -0.00135 -0.00115 53 5PZ 0.00249 -0.00281 0.00100 0.00264 0.00549 54 6PX -0.02066 -0.00342 0.00083 0.00046 -0.00105 55 6PY 0.00071 -0.00098 0.00282 -0.00041 -0.00104 56 6PZ 0.00233 0.00035 0.00030 0.00052 0.00083 57 7D 0 -0.00395 0.00871 -0.00049 0.00038 0.00022 58 7D+1 0.00377 -0.00173 -0.00023 0.00002 0.00035 59 7D-1 0.00067 -0.00403 0.00029 0.00176 0.00097 60 7D+2 0.01889 0.02644 -0.00120 0.00018 -0.00017 61 7D-2 0.03169 -0.01280 -0.00148 -0.00011 -0.00037 62 8D 0 0.00057 0.00086 0.00062 -0.00002 -0.00016 63 8D+1 0.00071 -0.00045 -0.00023 -0.00013 -0.00086 64 8D-1 -0.00033 -0.00039 -0.00016 -0.00020 -0.00088 65 8D+2 0.00514 0.00288 -0.00034 -0.00019 -0.00017 66 8D-2 0.00789 -0.00301 -0.00090 -0.00006 0.00007 67 4 Ag 1S -0.00054 -0.00102 -0.00032 0.00009 0.00005 68 2S -0.00328 -0.01936 0.00193 -0.00038 -0.00015 69 3S 0.01095 -0.00387 0.00233 0.00388 0.00149 70 4PX 0.00469 0.00008 -0.00004 -0.00008 -0.00013 71 4PY -0.00220 0.00170 0.00034 -0.00004 0.00005 72 4PZ -0.00026 0.00002 -0.00003 -0.00006 0.00000 73 5PX -0.00814 0.00100 0.00076 -0.00050 -0.00042 74 5PY 0.00035 -0.00447 -0.00009 -0.00068 -0.00030 75 5PZ 0.00068 0.00058 -0.00003 -0.00039 -0.00017 76 6PX -0.01114 -0.00190 0.00053 -0.00131 -0.00114 77 6PY 0.00898 -0.00135 -0.00111 -0.00030 0.00070 78 6PZ 0.00077 -0.00039 -0.00006 -0.00039 -0.00056 79 7D 0 0.00129 0.00218 -0.00005 -0.00028 -0.00027 80 7D+1 0.00187 0.00060 0.00031 0.00140 0.00088 81 7D-1 -0.00047 0.00083 -0.00002 0.00106 0.00015 82 7D+2 -0.00405 -0.00058 0.00044 0.00017 0.00039 83 7D-2 -0.00762 -0.00532 0.00030 0.00022 0.00019 84 8D 0 -0.00009 0.00042 0.00007 -0.00019 -0.00015 85 8D+1 0.00044 -0.00016 0.00012 0.00061 0.00040 86 8D-1 -0.00017 0.00014 -0.00002 0.00045 0.00011 87 8D+2 -0.00182 -0.00037 0.00013 0.00010 0.00018 88 8D-2 -0.00217 -0.00175 0.00016 0.00016 0.00014 89 5 Ag 1S -0.00083 0.00000 0.00012 0.00000 0.00012 90 2S -0.03107 0.00000 0.00386 0.00000 0.00049 91 3S 0.00154 -0.00001 0.00246 0.00001 0.00154 92 4PX -0.00172 0.00000 -0.00008 0.00000 -0.00005 93 4PY 0.00000 0.00224 0.00000 0.00007 0.00000 94 4PZ 0.00000 -0.00014 0.00000 -0.00004 0.00000 95 5PX -0.00219 0.00000 -0.00022 0.00000 -0.00032 96 5PY 0.00000 -0.00539 0.00000 -0.00037 0.00000 97 5PZ 0.00000 0.00041 0.00000 0.00025 0.00000 98 6PX 0.00337 0.00000 -0.00041 0.00000 0.00062 99 6PY 0.00000 0.00456 0.00001 0.00145 0.00003 100 6PZ 0.00000 0.00081 0.00000 -0.00029 -0.00001 101 7D 0 0.00031 0.00000 -0.00069 0.00000 -0.00004 102 7D+1 0.00000 0.00023 0.00000 0.00045 0.00000 103 7D-1 -0.00048 0.00000 0.00029 0.00000 0.00009 104 7D+2 -0.00286 0.00000 0.00174 0.00000 -0.00004 105 7D-2 0.00000 -0.00029 0.00000 0.00001 0.00000 106 8D 0 0.00139 0.00000 -0.00033 0.00000 -0.00011 107 8D+1 0.00000 -0.00001 0.00000 0.00005 0.00000 108 8D-1 0.00007 0.00000 0.00010 0.00000 0.00007 109 8D+2 -0.00147 0.00000 0.00066 0.00000 -0.00001 110 8D-2 0.00000 -0.00065 0.00000 0.00001 0.00000 111 6 Ag 1S -0.00054 0.00102 -0.00032 -0.00009 0.00005 112 2S -0.00329 0.01936 0.00193 0.00038 -0.00014 113 3S 0.01094 0.00386 0.00233 -0.00387 0.00146 114 4PX 0.00470 -0.00008 -0.00004 0.00008 -0.00012 115 4PY 0.00220 0.00171 -0.00034 -0.00004 -0.00005 116 4PZ 0.00026 0.00002 0.00003 -0.00006 0.00000 117 5PX -0.00814 -0.00100 0.00076 0.00049 -0.00042 118 5PY -0.00035 -0.00447 0.00009 -0.00068 0.00029 119 5PZ -0.00068 0.00057 0.00003 -0.00039 0.00017 120 6PX -0.01114 0.00190 0.00054 0.00131 -0.00108 121 6PY -0.00899 -0.00136 0.00111 -0.00030 -0.00067 122 6PZ -0.00076 -0.00039 0.00006 -0.00039 0.00057 123 7D 0 0.00129 -0.00218 -0.00005 0.00028 -0.00027 124 7D+1 -0.00186 0.00059 -0.00031 0.00140 -0.00088 125 7D-1 -0.00048 -0.00083 -0.00002 -0.00106 0.00015 126 7D+2 -0.00406 0.00058 0.00044 -0.00016 0.00039 127 7D-2 0.00762 -0.00532 -0.00030 0.00022 -0.00019 128 8D 0 -0.00009 -0.00042 0.00007 0.00019 -0.00015 129 8D+1 -0.00044 -0.00016 -0.00012 0.00062 -0.00040 130 8D-1 -0.00017 -0.00014 -0.00002 -0.00045 0.00011 131 8D+2 -0.00183 0.00037 0.00013 -0.00010 0.00018 132 8D-2 0.00217 -0.00175 -0.00016 0.00016 -0.00014 133 7 Ag 1S -0.00067 0.00170 -0.00078 -0.00014 0.00026 134 2S -0.01422 -0.01150 -0.00475 -0.00047 0.00070 135 3S -0.04141 -0.03425 -0.01201 -0.00272 0.00031 136 4PX -0.01490 -0.00676 -0.00064 -0.00006 0.00027 137 4PY 0.00283 0.01647 0.00150 0.00026 -0.00030 138 4PZ 0.00066 0.00117 0.00031 -0.00103 0.00169 139 5PX 0.02471 0.01064 0.00422 0.00022 -0.00131 140 5PY -0.01646 -0.03668 -0.00533 -0.00134 0.00114 141 5PZ -0.00247 -0.00280 -0.00100 0.00265 -0.00549 142 6PX -0.02067 0.00341 0.00084 -0.00046 -0.00100 143 6PY -0.00072 -0.00098 -0.00282 -0.00041 0.00101 144 6PZ -0.00232 0.00036 -0.00030 0.00052 -0.00083 145 7D 0 -0.00395 -0.00871 -0.00049 -0.00038 0.00022 146 7D+1 -0.00375 -0.00172 0.00023 0.00002 -0.00035 147 7D-1 0.00066 0.00400 0.00029 -0.00176 0.00097 148 7D+2 0.01892 -0.02643 -0.00120 -0.00018 -0.00017 149 7D-2 -0.03167 -0.01283 0.00148 -0.00011 0.00037 150 8D 0 0.00057 -0.00086 0.00062 0.00002 -0.00016 151 8D+1 -0.00071 -0.00045 0.00023 -0.00013 0.00086 152 8D-1 -0.00033 0.00039 -0.00016 0.00020 -0.00088 153 8D+2 0.00514 -0.00288 -0.00034 0.00019 -0.00017 154 8D-2 -0.00788 -0.00301 0.00090 -0.00006 -0.00007 155 8 N 1S 0.00524 0.00000 -0.00043 0.00000 -0.00013 156 2S -0.01639 0.00000 0.00126 0.00000 0.00036 157 3S -0.01816 0.00000 0.00421 -0.00001 -0.00010 158 4PX -0.01257 0.00000 0.00381 -0.00001 0.00012 159 4PY 0.00000 0.00857 0.00000 -0.00096 0.00000 160 4PZ -0.00001 0.00069 0.00000 0.00213 0.00000 161 5PX -0.03819 0.00000 0.00517 -0.00001 0.00050 162 5PY 0.00000 -0.00976 0.00000 0.00019 0.00000 163 5PZ -0.00002 -0.00069 0.00000 -0.00118 0.00000 164 9 C 1S -0.00134 0.00477 0.00025 0.00013 0.00008 165 2S 0.00357 -0.01226 -0.00077 -0.00034 -0.00012 166 3S 0.00491 -0.03906 0.00079 -0.00129 -0.00036 167 4PX -0.00110 -0.01518 -0.00111 0.00031 0.00008 168 4PY -0.00014 -0.00624 -0.00154 -0.00097 0.00034 169 4PZ 0.00013 -0.00446 -0.00024 0.00832 -0.00019 170 5PX -0.00296 0.01528 -0.00247 0.00129 0.00055 171 5PY -0.00848 0.01039 0.00078 0.00004 0.00051 172 5PZ -0.00188 -0.00003 -0.00038 0.00317 -0.00231 173 10 C 1S 0.00126 -0.00205 -0.00052 0.00006 0.00002 174 2S -0.00329 0.00379 0.00124 -0.00011 -0.00007 175 3S -0.01323 0.02372 -0.00073 0.00078 0.00075 176 4PX -0.00488 0.00900 0.00137 -0.00029 -0.00003 177 4PY 0.00181 0.00053 -0.00072 0.00005 -0.00014 178 4PZ 0.00084 0.00006 0.00008 0.00028 0.00068 179 5PX -0.00774 0.01377 -0.00015 0.00093 0.00026 180 5PY 0.00531 -0.00742 -0.00215 -0.00063 0.00003 181 5PZ 0.00143 -0.00143 0.00008 0.00090 0.00166 182 11 C 1S 0.00016 0.00000 -0.00002 0.00000 0.00002 183 2S -0.00029 0.00000 0.00001 0.00000 -0.00003 184 3S -0.00735 0.00000 0.00304 0.00000 -0.00047 185 4PX -0.00069 0.00000 -0.00026 0.00000 -0.00009 186 4PY 0.00000 0.00189 0.00000 0.00048 0.00000 187 4PZ 0.00001 0.00290 0.00000 -0.00530 0.00000 188 5PX 0.00479 0.00000 -0.00030 0.00000 -0.00005 189 5PY 0.00000 -0.00469 0.00000 -0.00030 0.00000 190 5PZ 0.00001 0.00131 0.00000 -0.00393 0.00000 191 12 C 1S 0.00126 0.00205 -0.00052 -0.00006 0.00002 192 2S -0.00329 -0.00379 0.00124 0.00010 -0.00007 193 3S -0.01323 -0.02372 -0.00073 -0.00078 0.00075 194 4PX -0.00488 -0.00900 0.00137 0.00028 -0.00003 195 4PY -0.00181 0.00054 0.00072 0.00004 0.00015 196 4PZ -0.00084 0.00005 -0.00008 0.00028 -0.00068 197 5PX -0.00774 -0.01377 -0.00015 -0.00093 0.00026 198 5PY -0.00531 -0.00741 0.00215 -0.00063 -0.00004 199 5PZ -0.00144 -0.00144 -0.00008 0.00090 -0.00166 200 13 C 1S -0.00134 -0.00477 0.00025 -0.00013 0.00008 201 2S 0.00357 0.01226 -0.00077 0.00034 -0.00012 202 3S 0.00491 0.03906 0.00079 0.00129 -0.00035 203 4PX -0.00110 0.01518 -0.00112 -0.00032 0.00008 204 4PY 0.00014 -0.00624 0.00154 -0.00097 -0.00034 205 4PZ -0.00016 -0.00445 0.00025 0.00832 0.00018 206 5PX -0.00296 -0.01528 -0.00247 -0.00129 0.00054 207 5PY 0.00848 0.01039 -0.00078 0.00004 -0.00051 208 5PZ 0.00186 -0.00005 0.00038 0.00317 0.00231 209 14 H 1S -0.00044 0.00000 0.00032 0.00000 0.00002 210 2S 0.00181 0.00000 -0.00039 0.00000 0.00017 211 15 H 1S 0.00471 -0.00405 -0.00086 -0.00007 -0.00011 212 2S 0.00396 0.00585 -0.00214 0.00012 0.00029 213 16 H 1S 0.00075 -0.00125 0.00005 0.00000 0.00002 214 2S 0.00568 -0.00483 -0.00184 -0.00008 0.00022 215 17 H 1S 0.00075 0.00125 0.00005 0.00000 0.00002 216 2S 0.00568 0.00483 -0.00184 0.00009 0.00022 217 18 H 1S 0.00471 0.00405 -0.00086 0.00008 -0.00011 218 2S 0.00396 -0.00585 -0.00214 -0.00012 0.00029 21 22 23 24 25 21 8D+2 0.05792 22 8D-2 0.00000 0.05723 23 2 Ag 1S 0.00255 0.00000 0.98541 24 2S 0.01526 0.00000 -0.01692 0.15692 25 3S 0.01585 0.00001 -0.00065 -0.00106 0.08608 26 4PX 0.00451 0.00000 0.00046 0.00527 0.00158 27 4PY 0.00000 -0.00075 0.00000 0.00000 0.00000 28 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 29 5PX -0.01836 0.00000 0.00072 -0.00893 -0.00193 30 5PY 0.00000 -0.00208 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 32 6PX 0.00273 0.00001 -0.00264 0.00024 -0.00205 33 6PY 0.00000 -0.00660 0.00000 -0.00002 0.00000 34 6PZ 0.00000 -0.00033 0.00000 0.00001 -0.00001 35 7D 0 0.00052 0.00000 -0.00139 0.03809 0.16445 36 7D+1 0.00000 0.00031 0.00000 0.00002 0.00009 37 7D-1 0.00002 0.00000 -0.00005 -0.00011 0.00004 38 7D+2 -0.00161 0.00000 -0.00026 0.00015 -0.00183 39 7D-2 0.00000 0.00890 0.00000 0.00000 -0.00001 40 8D 0 -0.00100 0.00000 0.00413 0.00603 0.04195 41 8D+1 0.00000 0.00019 0.00000 0.00000 0.00002 42 8D-1 0.00010 0.00000 -0.00002 0.00000 -0.00003 43 8D+2 0.00081 0.00000 -0.00045 0.00025 -0.00071 44 8D-2 0.00000 0.00231 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00167 0.00174 0.00082 -0.00013 -0.00120 46 2S -0.00196 0.00195 0.00006 0.08037 -0.02331 47 3S -0.01093 0.00912 0.00180 0.01206 -0.01560 48 4PX -0.00287 0.00113 -0.00011 -0.00604 0.00268 49 4PY 0.00017 0.00267 0.00014 0.01099 -0.00309 50 4PZ -0.00011 0.00017 0.00002 0.00126 -0.00104 51 5PX 0.00663 -0.00305 0.00136 0.00692 -0.00571 52 5PY 0.00424 -0.00997 -0.00292 -0.01104 0.00668 53 5PZ 0.00067 -0.00074 -0.00014 -0.00123 0.00108 54 6PX -0.00626 0.00026 0.00046 -0.00536 -0.00314 55 6PY 0.00004 0.00011 0.00046 0.00047 0.00412 56 6PZ 0.00069 0.00002 -0.00011 0.00156 -0.00049 57 7D 0 0.00044 0.00110 -0.00011 -0.00863 -0.03305 58 7D+1 0.00112 -0.00026 -0.00018 -0.00045 0.00262 59 7D-1 -0.00025 -0.00042 0.00001 0.00217 0.00261 60 7D+2 0.00394 0.00293 0.00033 -0.01457 -0.03286 61 7D-2 0.00736 -0.00050 -0.00001 -0.03061 -0.06353 62 8D 0 0.00055 -0.00009 -0.00133 -0.00215 -0.00854 63 8D+1 0.00022 -0.00006 -0.00017 0.00003 0.00082 64 8D-1 -0.00021 0.00007 0.00023 0.00046 0.00062 65 8D+2 0.00107 -0.00034 -0.00089 -0.00366 -0.00913 66 8D-2 0.00179 0.00002 -0.00162 -0.00788 -0.01773 67 4 Ag 1S 0.00000 0.00013 0.00048 -0.00060 -0.00147 68 2S -0.00174 -0.00672 -0.00032 0.06550 -0.02696 69 3S 0.00299 -0.00149 0.00058 0.01151 -0.01420 70 4PX 0.00128 -0.00052 0.00014 0.00753 -0.00140 71 4PY -0.00074 0.00031 0.00015 0.00882 -0.00339 72 4PZ -0.00005 0.00006 -0.00002 -0.00128 0.00107 73 5PX -0.00255 0.00065 -0.00140 -0.01176 0.00489 74 5PY 0.00023 -0.00118 -0.00214 -0.00872 0.00663 75 5PZ 0.00017 0.00011 0.00011 0.00137 -0.00118 76 6PX -0.00346 -0.00002 0.00072 -0.00053 0.00211 77 6PY 0.00266 -0.00087 -0.00013 0.00229 0.00384 78 6PZ 0.00023 -0.00016 0.00001 -0.00104 0.00059 79 7D 0 0.00100 0.00098 -0.00011 -0.00741 -0.02679 80 7D+1 0.00037 -0.00022 -0.00009 -0.00046 0.00178 81 7D-1 0.00001 0.00002 -0.00005 -0.00265 -0.00092 82 7D+2 -0.00119 -0.00019 -0.00002 -0.01721 -0.03003 83 7D-2 -0.00221 -0.00219 0.00001 0.03014 0.05604 84 8D 0 0.00017 0.00026 -0.00124 -0.00168 -0.00683 85 8D+1 0.00009 -0.00014 -0.00017 0.00004 0.00059 86 8D-1 -0.00001 -0.00001 -0.00024 -0.00056 -0.00010 87 8D+2 -0.00054 -0.00012 -0.00074 -0.00470 -0.00833 88 8D-2 -0.00065 -0.00070 0.00160 0.00778 0.01544 89 5 Ag 1S -0.00108 0.00000 0.00054 -0.00050 -0.00211 90 2S -0.01068 0.00000 -0.00044 0.05868 -0.03135 91 3S -0.00004 0.00000 0.00200 0.00988 -0.01794 92 4PX 0.00052 0.00000 0.00013 0.01097 -0.00328 93 4PY 0.00000 0.00086 0.00000 0.00000 0.00000 94 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 95 5PX -0.00097 0.00000 -0.00293 -0.01333 0.00851 96 5PY 0.00000 -0.00173 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00014 0.00000 0.00001 -0.00001 98 6PX 0.00089 0.00000 -0.00023 0.00037 0.00486 99 6PY 0.00000 0.00065 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00032 0.00000 0.00000 0.00000 101 7D 0 0.00150 0.00000 0.00003 -0.00840 -0.03122 102 7D+1 0.00000 0.00005 0.00000 -0.00003 -0.00004 103 7D-1 -0.00018 0.00000 -0.00010 0.00105 0.00284 104 7D+2 -0.00274 0.00000 -0.00002 0.03313 0.05359 105 7D-2 0.00000 -0.00074 0.00000 0.00001 0.00002 106 8D 0 0.00081 0.00000 -0.00133 -0.00181 -0.00796 107 8D+1 0.00000 -0.00001 0.00000 -0.00001 -0.00001 108 8D-1 0.00001 0.00000 -0.00005 0.00041 0.00082 109 8D+2 -0.00096 0.00000 0.00182 0.00883 0.01476 110 8D-2 0.00000 -0.00040 0.00000 0.00000 0.00001 111 6 Ag 1S 0.00000 -0.00013 0.00048 -0.00060 -0.00147 112 2S -0.00174 0.00672 -0.00032 0.06549 -0.02696 113 3S 0.00298 0.00149 0.00059 0.01149 -0.01419 114 4PX 0.00128 0.00052 0.00014 0.00753 -0.00140 115 4PY 0.00074 0.00031 -0.00015 -0.00881 0.00339 116 4PZ 0.00005 0.00006 0.00002 0.00127 -0.00106 117 5PX -0.00255 -0.00065 -0.00140 -0.01176 0.00489 118 5PY -0.00023 -0.00118 0.00214 0.00872 -0.00662 119 5PZ -0.00017 0.00011 -0.00011 -0.00135 0.00117 120 6PX -0.00346 0.00002 0.00072 -0.00052 0.00211 121 6PY -0.00266 -0.00087 0.00013 -0.00229 -0.00384 122 6PZ -0.00023 -0.00016 -0.00001 0.00103 -0.00059 123 7D 0 0.00100 -0.00098 -0.00011 -0.00741 -0.02678 124 7D+1 -0.00037 -0.00022 0.00009 0.00046 -0.00179 125 7D-1 0.00001 -0.00002 -0.00004 -0.00261 -0.00087 126 7D+2 -0.00119 0.00019 -0.00001 -0.01719 -0.03000 127 7D-2 0.00221 -0.00219 -0.00001 -0.03015 -0.05605 128 8D 0 0.00017 -0.00026 -0.00124 -0.00168 -0.00683 129 8D+1 -0.00009 -0.00014 0.00017 -0.00004 -0.00059 130 8D-1 -0.00001 0.00001 -0.00024 -0.00055 -0.00009 131 8D+2 -0.00054 0.00012 -0.00074 -0.00469 -0.00832 132 8D-2 0.00065 -0.00070 -0.00160 -0.00778 -0.01545 133 7 Ag 1S -0.00167 -0.00174 0.00082 -0.00013 -0.00120 134 2S -0.00196 -0.00195 0.00006 0.08038 -0.02332 135 3S -0.01093 -0.00912 0.00180 0.01206 -0.01560 136 4PX -0.00287 -0.00113 -0.00011 -0.00604 0.00268 137 4PY -0.00017 0.00267 -0.00014 -0.01099 0.00309 138 4PZ 0.00010 0.00017 -0.00002 -0.00125 0.00104 139 5PX 0.00663 0.00306 0.00136 0.00692 -0.00571 140 5PY -0.00423 -0.00997 0.00292 0.01104 -0.00668 141 5PZ -0.00066 -0.00073 0.00014 0.00122 -0.00108 142 6PX -0.00627 -0.00026 0.00046 -0.00538 -0.00314 143 6PY -0.00004 0.00011 -0.00046 -0.00047 -0.00412 144 6PZ -0.00068 0.00002 0.00011 -0.00154 0.00049 145 7D 0 0.00044 -0.00110 -0.00011 -0.00863 -0.03305 146 7D+1 -0.00112 -0.00026 0.00018 0.00045 -0.00263 147 7D-1 -0.00025 0.00042 0.00001 0.00216 0.00260 148 7D+2 0.00394 -0.00292 0.00033 -0.01459 -0.03290 149 7D-2 -0.00736 -0.00050 0.00001 0.03061 0.06351 150 8D 0 0.00055 0.00009 -0.00133 -0.00215 -0.00854 151 8D+1 -0.00022 -0.00006 0.00017 -0.00003 -0.00082 152 8D-1 -0.00021 -0.00007 0.00023 0.00046 0.00061 153 8D+2 0.00108 0.00034 -0.00089 -0.00367 -0.00914 154 8D-2 -0.00179 0.00002 0.00162 0.00788 0.01773 155 8 N 1S 0.00219 0.00000 -0.00028 0.00477 0.00012 156 2S -0.00586 0.00000 0.00070 -0.01161 -0.00150 157 3S -0.00765 0.00000 -0.00117 -0.01870 0.00205 158 4PX -0.00904 0.00000 -0.00087 -0.02720 0.01527 159 4PY 0.00000 -0.00573 0.00000 0.00000 0.00000 160 4PZ 0.00000 -0.00095 0.00000 -0.00001 0.00002 161 5PX -0.01374 0.00000 -0.00241 -0.02398 0.00380 162 5PY 0.00000 -0.00041 0.00000 0.00000 0.00000 163 5PZ -0.00001 0.00007 0.00000 -0.00001 0.00001 164 9 C 1S -0.00105 0.00101 -0.00025 -0.00084 0.00262 165 2S 0.00217 -0.00290 0.00026 0.00125 -0.00194 166 3S 0.00220 -0.00818 -0.00099 -0.00206 0.00080 167 4PX 0.00179 0.00209 0.00052 0.00191 0.00879 168 4PY 0.00048 0.00165 0.00020 0.00699 -0.01180 169 4PZ 0.00008 -0.00087 0.00000 0.00086 -0.00089 170 5PX -0.00074 0.00637 0.00212 0.00177 0.00133 171 5PY -0.00273 0.00506 -0.00009 -0.00101 -0.00176 172 5PZ -0.00058 0.00025 -0.00003 -0.00005 0.00001 173 10 C 1S 0.00093 0.00042 0.00018 0.00114 0.00260 174 2S -0.00199 -0.00070 -0.00041 -0.00265 -0.00334 175 3S -0.00508 0.00542 0.00178 -0.00285 -0.00069 176 4PX -0.00269 -0.00184 -0.00021 -0.00502 -0.00594 177 4PY 0.00158 0.00078 0.00018 -0.00027 -0.00887 178 4PZ 0.00034 0.00006 -0.00001 -0.00009 -0.00059 179 5PX -0.00263 0.00410 0.00060 -0.00364 -0.00034 180 5PY 0.00194 -0.00374 -0.00035 0.00182 -0.00028 181 5PZ 0.00044 -0.00062 -0.00005 0.00017 0.00016 182 11 C 1S -0.00007 0.00000 -0.00010 0.00043 0.00471 183 2S 0.00008 0.00000 0.00001 -0.00108 -0.00519 184 3S -0.00228 0.00000 0.00077 -0.00558 -0.00242 185 4PX 0.00100 0.00000 0.00009 -0.00146 -0.00616 186 4PY 0.00000 -0.00149 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00053 0.00000 0.00000 -0.00001 188 5PX 0.00163 0.00000 -0.00015 0.00245 -0.00071 189 5PY 0.00000 -0.00275 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00018 0.00000 0.00000 0.00000 191 12 C 1S 0.00093 -0.00042 0.00018 0.00114 0.00260 192 2S -0.00199 0.00070 -0.00041 -0.00265 -0.00334 193 3S -0.00508 -0.00543 0.00178 -0.00285 -0.00070 194 4PX -0.00269 0.00184 -0.00021 -0.00502 -0.00594 195 4PY -0.00158 0.00078 -0.00018 0.00027 0.00888 196 4PZ -0.00034 0.00006 0.00001 0.00009 0.00058 197 5PX -0.00263 -0.00410 0.00060 -0.00364 -0.00034 198 5PY -0.00194 -0.00374 0.00035 -0.00182 0.00028 199 5PZ -0.00044 -0.00063 0.00005 -0.00017 -0.00017 200 13 C 1S -0.00105 -0.00101 -0.00025 -0.00084 0.00262 201 2S 0.00217 0.00290 0.00026 0.00125 -0.00193 202 3S 0.00220 0.00818 -0.00099 -0.00206 0.00081 203 4PX 0.00179 -0.00209 0.00052 0.00191 0.00879 204 4PY -0.00048 0.00165 -0.00020 -0.00699 0.01180 205 4PZ -0.00008 -0.00087 0.00000 -0.00086 0.00091 206 5PX -0.00074 -0.00637 0.00212 0.00176 0.00133 207 5PY 0.00273 0.00506 0.00009 0.00101 0.00176 208 5PZ 0.00057 0.00025 0.00004 0.00006 -0.00001 209 14 H 1S -0.00079 0.00000 -0.00002 -0.00011 -0.00002 210 2S -0.00008 0.00000 -0.00013 0.00176 -0.00040 211 15 H 1S 0.00262 -0.00094 0.00013 0.00186 0.00490 212 2S 0.00226 0.00168 -0.00044 0.00536 0.00169 213 16 H 1S -0.00015 -0.00010 -0.00010 0.00160 0.00317 214 2S 0.00185 -0.00147 -0.00019 0.00357 0.00232 215 17 H 1S -0.00015 0.00010 -0.00010 0.00160 0.00317 216 2S 0.00185 0.00147 -0.00019 0.00358 0.00232 217 18 H 1S 0.00262 0.00094 0.00013 0.00186 0.00490 218 2S 0.00226 -0.00168 -0.00044 0.00536 0.00169 26 27 28 29 30 26 4PX 1.00981 27 4PY 0.00000 1.00866 28 4PZ 0.00000 -0.00004 0.99868 29 5PX -0.03054 0.00000 0.00001 0.04128 30 5PY 0.00000 -0.02856 0.00008 0.00000 0.03873 31 5PZ 0.00001 0.00007 0.00367 -0.00001 -0.00005 32 6PX -0.01106 0.00000 0.00000 -0.00273 0.00000 33 6PY 0.00000 -0.01051 -0.00006 0.00000 -0.00528 34 6PZ 0.00000 0.00008 -0.00257 0.00000 0.00008 35 7D 0 -0.00007 0.00000 0.00000 -0.00169 -0.00001 36 7D+1 0.00000 -0.00040 -0.00001 0.00003 0.00707 37 7D-1 -0.00046 0.00000 0.00000 0.00682 0.00001 38 7D+2 0.00178 0.00000 0.00000 -0.00237 0.00000 39 7D-2 0.00000 0.00018 0.00063 0.00000 0.00348 40 8D 0 -0.00020 0.00000 0.00000 -0.00022 0.00000 41 8D+1 0.00000 0.00028 -0.00020 0.00001 0.00190 42 8D-1 0.00025 0.00000 0.00000 0.00182 0.00000 43 8D+2 0.00049 0.00000 0.00000 -0.00085 0.00000 44 8D-2 0.00000 -0.00011 0.00038 0.00000 0.00100 45 3 Ag 1S 0.00016 -0.00035 -0.00002 -0.00349 0.00754 46 2S 0.01823 -0.02664 0.00005 -0.03118 0.04494 47 3S -0.00216 0.00637 0.00019 -0.00417 0.00445 48 4PX 0.00145 0.00163 -0.00005 -0.00363 -0.00317 49 4PY 0.00186 0.00018 0.00010 -0.00355 -0.00161 50 4PZ 0.00013 -0.00031 -0.00022 -0.00041 0.00069 51 5PX -0.00479 -0.00075 0.00009 0.00507 0.00428 52 5PY 0.00005 -0.00630 -0.00018 0.00338 0.00358 53 5PZ 0.00012 0.00024 -0.00008 0.00042 -0.00088 54 6PX -0.00422 -0.00060 -0.00005 0.00762 0.00038 55 6PY -0.00009 -0.00319 -0.00010 0.00059 0.00479 56 6PZ 0.00049 -0.00059 0.00049 -0.00066 0.00114 57 7D 0 -0.00471 0.00798 0.00154 0.01159 -0.02399 58 7D+1 -0.00033 0.00098 -0.00444 0.00685 -0.00170 59 7D-1 0.00123 -0.00193 0.00757 -0.00315 0.00536 60 7D+2 -0.00847 0.00683 0.00095 0.00724 -0.02638 61 7D-2 -0.00548 0.01754 0.00150 0.02450 -0.04322 62 8D 0 -0.00075 0.00134 0.00032 0.00347 -0.00718 63 8D+1 -0.00005 0.00017 -0.00104 0.00210 -0.00052 64 8D-1 0.00020 -0.00040 0.00177 -0.00092 0.00166 65 8D+2 -0.00129 0.00123 0.00019 0.00165 -0.00772 66 8D-2 -0.00086 0.00286 0.00027 0.00699 -0.01186 67 4 Ag 1S -0.00028 -0.00043 0.00003 0.00440 0.00664 68 2S -0.01592 -0.02603 0.00017 0.02483 0.04372 69 3S 0.00461 0.00445 -0.00010 -0.00113 0.00633 70 4PX 0.00256 -0.00177 -0.00004 -0.00546 0.00345 71 4PY -0.00210 0.00004 -0.00009 0.00376 -0.00092 72 4PZ 0.00012 0.00032 -0.00018 -0.00032 -0.00077 73 5PX -0.00650 0.00117 0.00008 0.00820 -0.00508 74 5PY 0.00079 -0.00542 0.00017 -0.00422 0.00278 75 5PZ 0.00013 -0.00025 -0.00016 0.00032 0.00096 76 6PX -0.00307 -0.00057 -0.00005 0.00519 0.00057 77 6PY -0.00010 -0.00214 0.00012 -0.00011 0.00348 78 6PZ 0.00045 0.00069 0.00040 -0.00060 -0.00122 79 7D 0 0.00462 0.00722 -0.00165 -0.01312 -0.02127 80 7D+1 0.00090 0.00122 0.00433 -0.00856 -0.00256 81 7D-1 0.00127 0.00198 0.00676 -0.00386 -0.00543 82 7D+2 0.00735 0.00499 -0.00094 -0.00700 -0.02265 83 7D-2 -0.00860 -0.01669 0.00169 0.03178 0.04216 84 8D 0 0.00065 0.00115 -0.00035 -0.00375 -0.00640 85 8D+1 0.00020 0.00019 0.00103 -0.00258 -0.00075 86 8D-1 0.00019 0.00041 0.00160 -0.00113 -0.00170 87 8D+2 0.00119 0.00092 -0.00019 -0.00173 -0.00679 88 8D-2 -0.00171 -0.00250 0.00030 0.00922 0.01140 89 5 Ag 1S -0.00084 0.00000 0.00000 0.00930 0.00000 90 2S -0.03651 -0.00001 0.00001 0.05887 0.00001 91 3S 0.00242 0.00000 0.00000 0.00974 0.00000 92 4PX -0.00068 0.00000 0.00000 0.00046 0.00000 93 4PY 0.00000 0.00293 0.00003 0.00000 -0.00637 94 4PZ 0.00000 -0.00014 -0.00020 0.00000 0.00015 95 5PX -0.00572 0.00000 0.00000 0.00195 0.00000 96 5PY 0.00000 -0.00577 -0.00003 0.00000 0.00863 97 5PZ 0.00000 0.00051 -0.00011 0.00000 -0.00036 98 6PX -0.00239 0.00000 0.00000 0.00352 0.00000 99 6PY 0.00000 -0.00213 0.00004 -0.00001 0.00354 100 6PZ 0.00000 -0.00011 0.00042 0.00000 0.00059 101 7D 0 0.00918 0.00000 -0.00001 -0.02528 0.00000 102 7D+1 0.00002 0.00011 0.00838 -0.00007 -0.00686 103 7D-1 -0.00046 0.00000 0.00000 -0.00185 -0.00001 104 7D+2 -0.02117 0.00000 0.00001 0.05945 0.00000 105 7D-2 -0.00001 0.00488 -0.00022 0.00001 0.00803 106 8D 0 0.00168 0.00000 0.00000 -0.00781 0.00000 107 8D+1 0.00000 -0.00005 0.00196 -0.00002 -0.00202 108 8D-1 -0.00013 0.00000 0.00000 -0.00062 0.00000 109 8D+2 -0.00386 0.00000 0.00000 0.01702 0.00000 110 8D-2 0.00000 0.00057 -0.00009 0.00000 0.00310 111 6 Ag 1S -0.00028 0.00043 -0.00003 0.00441 -0.00664 112 2S -0.01593 0.02602 -0.00015 0.02484 -0.04371 113 3S 0.00462 -0.00445 0.00010 -0.00113 -0.00633 114 4PX 0.00256 0.00177 0.00003 -0.00546 -0.00345 115 4PY 0.00210 0.00004 -0.00009 -0.00377 -0.00093 116 4PZ -0.00012 0.00032 -0.00018 0.00033 -0.00076 117 5PX -0.00650 -0.00117 -0.00007 0.00820 0.00508 118 5PY -0.00079 -0.00542 0.00017 0.00422 0.00278 119 5PZ -0.00013 -0.00025 -0.00016 -0.00033 0.00096 120 6PX -0.00307 0.00057 0.00005 0.00519 -0.00057 121 6PY 0.00010 -0.00214 0.00012 0.00011 0.00348 122 6PZ -0.00045 0.00069 0.00040 0.00059 -0.00122 123 7D 0 0.00462 -0.00722 0.00164 -0.01315 0.02128 124 7D+1 -0.00089 0.00121 0.00433 0.00851 -0.00253 125 7D-1 0.00126 -0.00196 -0.00676 -0.00379 0.00537 126 7D+2 0.00735 -0.00498 0.00093 -0.00698 0.02261 127 7D-2 0.00861 -0.01669 0.00168 -0.03181 0.04217 128 8D 0 0.00065 -0.00115 0.00034 -0.00376 0.00640 129 8D+1 -0.00020 0.00019 0.00103 0.00257 -0.00074 130 8D-1 0.00019 -0.00041 -0.00160 -0.00111 0.00169 131 8D+2 0.00119 -0.00091 0.00019 -0.00172 0.00678 132 8D-2 0.00171 -0.00250 0.00029 -0.00923 0.01141 133 7 Ag 1S 0.00016 0.00035 0.00002 -0.00349 -0.00754 134 2S 0.01823 0.02664 -0.00006 -0.03117 -0.04495 135 3S -0.00216 -0.00637 -0.00019 -0.00417 -0.00445 136 4PX 0.00145 -0.00163 0.00005 -0.00363 0.00317 137 4PY -0.00186 0.00018 0.00010 0.00355 -0.00161 138 4PZ -0.00013 -0.00031 -0.00023 0.00041 0.00069 139 5PX -0.00479 0.00075 -0.00009 0.00508 -0.00428 140 5PY -0.00005 -0.00630 -0.00018 -0.00338 0.00358 141 5PZ -0.00011 0.00024 -0.00008 -0.00042 -0.00088 142 6PX -0.00423 0.00060 0.00005 0.00761 -0.00038 143 6PY 0.00009 -0.00319 -0.00010 -0.00058 0.00479 144 6PZ -0.00048 -0.00059 0.00049 0.00065 0.00114 145 7D 0 -0.00471 -0.00798 -0.00153 0.01159 0.02400 146 7D+1 0.00033 0.00097 -0.00444 -0.00684 -0.00170 147 7D-1 0.00122 0.00192 -0.00758 -0.00315 -0.00532 148 7D+2 -0.00847 -0.00684 -0.00095 0.00724 0.02641 149 7D-2 0.00547 0.01754 0.00149 -0.02449 -0.04321 150 8D 0 -0.00075 -0.00134 -0.00032 0.00348 0.00718 151 8D+1 0.00005 0.00017 -0.00104 -0.00209 -0.00053 152 8D-1 0.00019 0.00040 -0.00177 -0.00092 -0.00165 153 8D+2 -0.00129 -0.00123 -0.00019 0.00165 0.00773 154 8D-2 0.00086 0.00286 0.00027 -0.00698 -0.01186 155 8 N 1S 0.00186 0.00000 0.00000 -0.00413 0.00000 156 2S -0.00474 0.00000 0.00000 0.01102 0.00000 157 3S -0.00650 0.00000 0.00000 0.01728 0.00000 158 4PX -0.00793 0.00000 0.00000 0.01985 0.00000 159 4PY 0.00000 -0.00018 0.00002 0.00000 -0.00171 160 4PZ 0.00000 -0.00001 -0.00045 0.00001 0.00038 161 5PX -0.00612 0.00000 0.00000 0.01918 0.00000 162 5PY 0.00000 -0.00055 0.00000 0.00000 0.00173 163 5PZ 0.00000 -0.00008 0.00018 0.00001 0.00047 164 9 C 1S -0.00002 0.00018 -0.00001 0.00089 -0.00049 165 2S 0.00005 -0.00046 0.00002 -0.00154 0.00120 166 3S -0.00086 -0.00157 0.00016 0.00070 0.00474 167 4PX -0.00048 -0.00047 0.00006 -0.00488 0.00162 168 4PY 0.00264 0.00075 0.00007 -0.00213 0.00026 169 4PZ 0.00033 0.00002 -0.00047 0.00004 0.00032 170 5PX -0.00159 -0.00102 -0.00010 -0.00077 0.00122 171 5PY 0.00001 0.00109 -0.00003 0.00139 -0.00196 172 5PZ 0.00003 0.00014 -0.00028 0.00035 -0.00006 173 10 C 1S 0.00026 -0.00006 0.00001 -0.00219 0.00020 174 2S -0.00057 0.00016 -0.00001 0.00374 -0.00039 175 3S -0.00259 0.00045 -0.00010 0.00453 -0.00114 176 4PX -0.00116 0.00030 -0.00004 0.00579 -0.00096 177 4PY 0.00004 -0.00004 -0.00001 0.00136 0.00131 178 4PZ -0.00003 -0.00003 0.00008 0.00051 0.00006 179 5PX -0.00167 -0.00029 -0.00009 0.00363 -0.00061 180 5PY 0.00169 0.00027 0.00005 -0.00217 0.00013 181 5PZ 0.00019 -0.00002 0.00003 -0.00017 -0.00004 182 11 C 1S 0.00026 0.00000 0.00000 -0.00147 0.00000 183 2S -0.00034 0.00000 0.00000 0.00165 0.00000 184 3S -0.00407 0.00000 0.00000 0.00595 0.00000 185 4PX -0.00066 0.00000 0.00000 0.00257 0.00000 186 4PY 0.00000 0.00029 -0.00006 0.00000 -0.00164 187 4PZ 0.00000 0.00010 0.00038 0.00000 -0.00057 188 5PX 0.00041 0.00000 0.00000 -0.00171 0.00000 189 5PY 0.00000 0.00087 0.00004 0.00000 -0.00053 190 5PZ 0.00000 0.00019 0.00020 0.00000 -0.00021 191 12 C 1S 0.00026 0.00006 -0.00001 -0.00219 -0.00020 192 2S -0.00057 -0.00016 0.00001 0.00374 0.00039 193 3S -0.00259 -0.00045 0.00010 0.00453 0.00114 194 4PX -0.00116 -0.00030 0.00004 0.00579 0.00096 195 4PY -0.00004 -0.00004 -0.00001 -0.00136 0.00131 196 4PZ 0.00002 -0.00003 0.00008 -0.00050 0.00006 197 5PX -0.00167 0.00029 0.00009 0.00364 0.00062 198 5PY -0.00169 0.00027 0.00005 0.00217 0.00013 199 5PZ -0.00019 -0.00002 0.00003 0.00017 -0.00004 200 13 C 1S -0.00002 -0.00018 0.00001 0.00089 0.00049 201 2S 0.00005 0.00046 -0.00002 -0.00154 -0.00120 202 3S -0.00086 0.00157 -0.00016 0.00070 -0.00475 203 4PX -0.00048 0.00047 -0.00006 -0.00488 -0.00162 204 4PY -0.00264 0.00075 0.00007 0.00213 0.00026 205 4PZ -0.00033 0.00002 -0.00047 -0.00004 0.00032 206 5PX -0.00159 0.00102 0.00010 -0.00077 -0.00122 207 5PY -0.00001 0.00109 -0.00003 -0.00139 -0.00196 208 5PZ -0.00003 0.00015 -0.00028 -0.00035 -0.00006 209 14 H 1S 0.00012 0.00000 0.00000 -0.00002 0.00000 210 2S 0.00073 0.00000 0.00000 -0.00131 0.00000 211 15 H 1S 0.00046 -0.00028 0.00002 -0.00415 0.00021 212 2S 0.00277 0.00116 -0.00001 -0.00583 -0.00231 213 16 H 1S 0.00052 0.00007 0.00001 -0.00151 -0.00058 214 2S 0.00183 0.00011 0.00002 -0.00358 -0.00051 215 17 H 1S 0.00052 -0.00007 -0.00001 -0.00151 0.00058 216 2S 0.00183 -0.00011 -0.00002 -0.00358 0.00051 217 18 H 1S 0.00046 0.00028 -0.00002 -0.00414 -0.00021 218 2S 0.00277 -0.00116 0.00001 -0.00583 0.00231 31 32 33 34 35 31 5PZ 0.00388 32 6PX 0.00000 0.02057 33 6PY 0.00020 0.00001 0.02326 34 6PZ 0.00183 0.00000 0.00030 0.00110 35 7D 0 0.00000 -0.00455 -0.00002 -0.00001 0.75707 36 7D+1 0.00100 0.00011 0.02687 -0.00044 0.00000 37 7D-1 0.00000 0.02371 0.00004 -0.00001 0.00001 38 7D+2 0.00000 -0.00691 0.00000 0.00001 0.00116 39 7D-2 0.00199 0.00002 -0.00321 0.00360 0.00000 40 8D 0 0.00000 -0.00135 -0.00001 0.00000 0.20266 41 8D+1 0.00026 0.00003 0.00794 -0.00006 0.00000 42 8D-1 0.00000 0.00707 0.00001 0.00000 -0.00001 43 8D+2 0.00000 -0.00143 0.00000 0.00000 0.00034 44 8D-2 0.00053 0.00001 -0.00088 0.00105 0.00000 45 3 Ag 1S 0.00039 -0.00100 0.00664 -0.00019 0.00058 46 2S -0.00007 -0.00106 -0.00506 -0.00033 -0.00563 47 3S -0.00049 -0.00084 -0.00139 -0.00078 -0.02094 48 4PX 0.00007 -0.00650 0.00015 -0.00007 0.00377 49 4PY -0.00030 -0.00049 -0.00413 -0.00014 -0.00722 50 4PZ -0.00030 -0.00027 0.00017 -0.00030 -0.00142 51 5PX -0.00002 0.00033 -0.00161 -0.00012 -0.00862 52 5PY 0.00022 -0.00022 -0.00007 0.00019 0.01532 53 5PZ 0.00036 0.00122 -0.00064 0.00017 0.00300 54 6PX 0.00012 -0.00461 -0.00552 0.00006 -0.00213 55 6PY 0.00030 -0.00132 -0.00241 0.00021 0.00514 56 6PZ -0.00070 -0.00010 -0.00057 -0.00033 -0.00035 57 7D 0 -0.00407 -0.02322 0.04324 -0.00251 -0.01225 58 7D+1 0.01093 0.01411 0.00941 0.00602 -0.00241 59 7D-1 -0.01865 -0.01066 0.00236 -0.00921 0.00432 60 7D+2 -0.00147 0.00127 -0.00938 0.00107 -0.00411 61 7D-2 -0.00379 0.01426 -0.00581 0.00053 -0.00637 62 8D 0 -0.00115 -0.00658 0.01225 -0.00069 -0.00142 63 8D+1 0.00312 0.00427 0.00257 0.00173 -0.00019 64 8D-1 -0.00529 -0.00311 0.00086 -0.00260 0.00049 65 8D+2 -0.00039 0.00028 -0.00269 0.00031 -0.00057 66 8D-2 -0.00105 0.00403 -0.00159 0.00014 -0.00054 67 4 Ag 1S -0.00038 0.00162 0.00812 -0.00001 0.00052 68 2S -0.00016 0.00005 -0.00445 0.00008 -0.00511 69 3S 0.00026 0.00111 -0.00509 0.00048 -0.01755 70 4PX 0.00006 -0.00411 0.00061 -0.00009 -0.00371 71 4PY 0.00028 0.00008 -0.00487 0.00023 -0.00650 72 4PZ -0.00035 -0.00035 -0.00008 -0.00035 0.00150 73 5PX 0.00002 -0.00177 0.00208 -0.00008 0.00762 74 5PY -0.00018 0.00079 -0.00004 -0.00014 0.01386 75 5PZ 0.00043 0.00128 0.00049 0.00028 -0.00317 76 6PX 0.00013 -0.00280 -0.00177 0.00015 0.00252 77 6PY -0.00031 0.00166 0.00111 -0.00018 0.00397 78 6PZ -0.00048 -0.00011 0.00100 -0.00030 0.00041 79 7D 0 0.00437 0.03037 0.04514 0.00231 -0.01130 80 7D+1 -0.01064 -0.01425 0.01486 -0.00620 -0.00284 81 7D-1 -0.01682 -0.00997 -0.00310 -0.00979 -0.00465 82 7D+2 0.00159 -0.00277 -0.00685 -0.00088 -0.00351 83 7D-2 -0.00435 0.00844 -0.00084 0.00099 0.00672 84 8D 0 0.00124 0.00843 0.01279 0.00064 -0.00130 85 8D+1 -0.00303 -0.00427 0.00412 -0.00178 -0.00026 86 8D-1 -0.00478 -0.00296 -0.00109 -0.00278 -0.00048 87 8D+2 0.00043 -0.00077 -0.00181 -0.00025 -0.00039 88 8D-2 -0.00121 0.00231 -0.00017 0.00027 0.00069 89 5 Ag 1S 0.00000 0.01037 0.00000 0.00000 0.00063 90 2S -0.00002 -0.00292 -0.00001 0.00001 -0.00670 91 3S 0.00000 -0.00513 -0.00001 0.00000 -0.01558 92 4PX 0.00000 -0.00498 0.00000 0.00000 -0.00809 93 4PY -0.00021 0.00000 -0.00475 0.00003 0.00000 94 4PZ -0.00033 0.00000 -0.00071 -0.00032 0.00001 95 5PX 0.00000 0.00047 0.00001 0.00000 0.01659 96 5PY 0.00016 0.00000 -0.00231 -0.00019 0.00000 97 5PZ 0.00037 0.00000 0.00169 0.00021 -0.00002 98 6PX 0.00000 0.00080 0.00000 0.00000 0.00426 99 6PY -0.00030 -0.00001 0.00052 -0.00040 0.00000 100 6PZ -0.00054 0.00000 -0.00201 -0.00029 0.00000 101 7D 0 0.00003 0.04036 0.00001 0.00000 -0.01216 102 7D+1 -0.02036 -0.00004 -0.03664 -0.01157 -0.00004 103 7D-1 0.00000 0.00895 0.00000 0.00000 0.00006 104 7D+2 -0.00004 0.00470 -0.00002 -0.00001 0.00810 105 7D-2 -0.00148 -0.00001 0.00518 -0.00120 0.00000 106 8D 0 0.00001 0.01153 0.00000 0.00000 -0.00123 107 8D+1 -0.00581 -0.00001 -0.01057 -0.00329 0.00000 108 8D-1 0.00000 0.00251 0.00000 0.00000 0.00019 109 8D+2 -0.00001 0.00129 -0.00001 0.00000 0.00092 110 8D-2 -0.00042 0.00000 0.00124 -0.00034 0.00000 111 6 Ag 1S 0.00038 0.00163 -0.00811 0.00001 0.00052 112 2S 0.00014 0.00006 0.00442 -0.00007 -0.00511 113 3S -0.00026 0.00111 0.00507 -0.00048 -0.01756 114 4PX -0.00006 -0.00411 -0.00061 0.00009 -0.00371 115 4PY 0.00028 -0.00008 -0.00487 0.00023 0.00650 116 4PZ -0.00035 0.00035 -0.00008 -0.00035 -0.00149 117 5PX -0.00002 -0.00177 -0.00208 0.00008 0.00763 118 5PY -0.00018 -0.00079 -0.00005 -0.00014 -0.01387 119 5PZ 0.00043 -0.00127 0.00049 0.00028 0.00315 120 6PX -0.00013 -0.00282 0.00177 -0.00015 0.00252 121 6PY -0.00031 -0.00166 0.00111 -0.00018 -0.00397 122 6PZ -0.00048 0.00010 0.00100 -0.00030 -0.00041 123 7D 0 -0.00434 0.03036 -0.04520 -0.00231 -0.01131 124 7D+1 -0.01065 0.01415 0.01475 -0.00622 0.00282 125 7D-1 0.01682 -0.00986 0.00304 0.00979 -0.00461 126 7D+2 -0.00159 -0.00274 0.00689 0.00088 -0.00351 127 7D-2 -0.00430 -0.00846 -0.00081 0.00100 -0.00673 128 8D 0 -0.00123 0.00843 -0.01280 -0.00064 -0.00130 129 8D+1 -0.00304 0.00425 0.00409 -0.00178 0.00026 130 8D-1 0.00478 -0.00293 0.00107 0.00278 -0.00047 131 8D+2 -0.00043 -0.00077 0.00182 0.00025 -0.00039 132 8D-2 -0.00120 -0.00232 -0.00016 0.00027 -0.00069 133 7 Ag 1S -0.00039 -0.00099 -0.00663 0.00019 0.00058 134 2S 0.00009 -0.00105 0.00504 0.00035 -0.00563 135 3S 0.00049 -0.00083 0.00139 0.00078 -0.02096 136 4PX -0.00007 -0.00650 -0.00014 0.00007 0.00377 137 4PY -0.00030 0.00049 -0.00412 -0.00015 0.00723 138 4PZ -0.00030 0.00028 0.00018 -0.00030 0.00141 139 5PX 0.00002 0.00033 0.00161 0.00012 -0.00862 140 5PY 0.00022 0.00023 -0.00007 0.00019 -0.01533 141 5PZ 0.00036 -0.00122 -0.00064 0.00017 -0.00298 142 6PX -0.00013 -0.00463 0.00552 -0.00006 -0.00214 143 6PY 0.00030 0.00133 -0.00241 0.00021 -0.00514 144 6PZ -0.00070 0.00010 -0.00057 -0.00033 0.00035 145 7D 0 0.00404 -0.02319 -0.04327 0.00251 -0.01226 146 7D+1 0.01094 -0.01416 0.00932 0.00603 0.00239 147 7D-1 0.01866 -0.01081 -0.00235 0.00922 0.00430 148 7D+2 0.00147 0.00125 0.00941 -0.00106 -0.00411 149 7D-2 -0.00376 -0.01425 -0.00578 0.00053 0.00637 150 8D 0 0.00114 -0.00657 -0.01226 0.00069 -0.00142 151 8D+1 0.00312 -0.00428 0.00255 0.00173 0.00019 152 8D-1 0.00530 -0.00315 -0.00086 0.00260 0.00048 153 8D+2 0.00039 0.00028 0.00270 -0.00030 -0.00057 154 8D-2 -0.00104 -0.00402 -0.00158 0.00014 0.00054 155 8 N 1S 0.00000 0.00758 0.00000 0.00000 -0.00002 156 2S 0.00000 -0.01195 0.00000 0.00000 -0.00076 157 3S -0.00001 -0.02201 -0.00001 0.00000 0.00216 158 4PX -0.00001 -0.04962 -0.00002 0.00001 0.00088 159 4PY -0.00030 -0.00001 0.03416 0.00202 0.00000 160 4PZ 0.00081 -0.00001 0.01247 -0.00491 0.00000 161 5PX -0.00001 -0.02468 -0.00001 0.00000 -0.00041 162 5PY -0.00006 0.00000 -0.00593 -0.00002 0.00000 163 5PZ 0.00016 0.00000 0.00282 -0.00215 0.00000 164 9 C 1S 0.00001 -0.00319 0.00336 0.00014 0.00014 165 2S 0.00002 0.00555 -0.00892 -0.00034 -0.00014 166 3S -0.00003 0.00479 -0.01403 -0.00056 -0.00178 167 4PX -0.00018 0.02415 -0.00305 -0.00030 -0.00076 168 4PY 0.00013 0.00465 -0.02680 -0.00059 0.00024 169 4PZ 0.00118 -0.00001 0.00012 -0.00266 0.00004 170 5PX 0.00003 -0.00028 -0.00752 -0.00028 -0.00083 171 5PY 0.00003 -0.00206 -0.00520 -0.00017 -0.00207 172 5PZ 0.00038 -0.00043 0.00023 -0.00075 -0.00023 173 10 C 1S -0.00002 0.00214 -0.00081 -0.00004 -0.00001 174 2S 0.00002 -0.00493 0.00280 0.00014 -0.00002 175 3S 0.00011 -0.00933 -0.00361 -0.00009 -0.00008 176 4PX 0.00019 -0.02352 -0.00590 -0.00007 0.00027 177 4PY 0.00008 0.00660 -0.00469 -0.00018 0.00009 178 4PZ 0.00003 0.00022 -0.00082 0.00022 0.00001 179 5PX 0.00000 -0.00483 0.00094 0.00005 0.00028 180 5PY -0.00005 0.00230 0.00335 0.00010 0.00307 181 5PZ 0.00010 0.00000 -0.00007 0.00031 0.00036 182 11 C 1S 0.00000 -0.00448 -0.00001 0.00000 0.00011 183 2S 0.00000 0.00722 0.00001 0.00000 0.00009 184 3S 0.00000 0.00302 0.00001 0.00000 -0.00409 185 4PX 0.00000 0.01435 0.00002 -0.00001 -0.00029 186 4PY 0.00016 0.00000 -0.00454 -0.00027 0.00000 187 4PZ -0.00062 0.00000 -0.00205 0.00129 0.00000 188 5PX 0.00000 0.00186 0.00000 0.00000 -0.00079 189 5PY 0.00012 0.00000 -0.00270 -0.00016 0.00000 190 5PZ -0.00044 0.00000 -0.00082 0.00051 0.00000 191 12 C 1S 0.00002 0.00214 0.00080 0.00004 -0.00001 192 2S -0.00002 -0.00493 -0.00279 -0.00014 -0.00002 193 3S -0.00011 -0.00934 0.00361 0.00009 -0.00008 194 4PX -0.00019 -0.02354 0.00590 0.00007 0.00027 195 4PY 0.00008 -0.00658 -0.00471 -0.00017 -0.00009 196 4PZ 0.00003 -0.00025 -0.00083 0.00022 -0.00001 197 5PX 0.00000 -0.00483 -0.00094 -0.00005 0.00028 198 5PY -0.00005 -0.00230 0.00335 0.00010 -0.00307 199 5PZ 0.00010 -0.00001 -0.00008 0.00031 -0.00036 200 13 C 1S -0.00001 -0.00319 -0.00337 -0.00014 0.00014 201 2S -0.00001 0.00555 0.00893 0.00034 -0.00014 202 3S 0.00003 0.00478 0.01404 0.00056 -0.00178 203 4PX 0.00018 0.02416 0.00305 0.00030 -0.00076 204 4PY 0.00012 -0.00464 -0.02679 -0.00058 -0.00024 205 4PZ 0.00118 0.00005 0.00011 -0.00266 -0.00004 206 5PX -0.00002 -0.00029 0.00752 0.00028 -0.00083 207 5PY 0.00003 0.00206 -0.00519 -0.00017 0.00207 208 5PZ 0.00038 0.00043 0.00023 -0.00075 0.00023 209 14 H 1S 0.00000 -0.00719 0.00000 0.00000 0.00014 210 2S 0.00000 -0.00876 -0.00001 0.00000 0.00028 211 15 H 1S -0.00016 0.01061 0.00846 0.00024 -0.00009 212 2S -0.00010 0.01086 0.01025 0.00027 0.00055 213 16 H 1S -0.00006 0.00260 0.00319 0.00009 -0.00004 214 2S -0.00007 0.00548 0.00372 0.00011 0.00176 215 17 H 1S 0.00006 0.00261 -0.00320 -0.00008 -0.00004 216 2S 0.00008 0.00549 -0.00373 -0.00011 0.00176 217 18 H 1S 0.00016 0.01062 -0.00845 -0.00024 -0.00009 218 2S 0.00011 0.01087 -0.01025 -0.00027 0.00055 36 37 38 39 40 36 7D+1 0.75680 37 7D-1 0.00000 0.75708 38 7D+2 0.00001 -0.00013 0.72809 39 7D-2 0.00018 0.00001 0.00000 0.72821 40 8D 0 0.00000 -0.00003 0.00025 0.00000 0.05453 41 8D+1 0.20694 0.00000 0.00000 0.00007 0.00000 42 8D-1 0.00000 0.20662 -0.00004 0.00000 -0.00001 43 8D+2 0.00000 -0.00003 0.19997 0.00000 0.00006 44 8D-2 0.00009 0.00000 0.00000 0.20015 0.00000 45 3 Ag 1S 0.00010 -0.00012 -0.00001 0.00091 -0.00089 46 2S -0.00019 0.00304 -0.02104 -0.03966 -0.00272 47 3S -0.01034 0.01823 -0.02110 -0.03533 -0.00536 48 4PX 0.00016 -0.00153 0.01477 0.00249 0.00069 49 4PY -0.00145 0.00189 -0.00171 -0.01705 -0.00130 50 4PZ 0.00422 -0.00731 -0.00090 -0.00126 -0.00026 51 5PX -0.00090 0.00574 -0.02105 -0.01066 -0.00238 52 5PY 0.00459 -0.00604 0.00910 0.02986 0.00425 53 5PZ -0.00949 0.01702 0.00182 0.00309 0.00081 54 6PX -0.00299 0.00049 0.00699 0.01468 -0.00023 55 6PY 0.00077 -0.00400 0.00499 0.00667 0.00121 56 6PZ 0.00046 -0.00216 0.00049 -0.00115 -0.00015 57 7D 0 -0.00263 0.00444 -0.00397 -0.00794 -0.00056 58 7D+1 0.00118 -0.01611 -0.00439 0.00027 -0.00026 59 7D-1 -0.01580 0.01946 0.00004 0.00378 0.00036 60 7D+2 -0.00299 0.00121 0.02199 -0.02679 0.00052 61 7D-2 -0.00116 0.00438 -0.02675 -0.01020 0.00150 62 8D 0 -0.00011 0.00008 0.00033 0.00041 0.00036 63 8D+1 -0.00102 -0.00201 -0.00090 0.00067 0.00005 64 8D-1 -0.00215 0.00142 -0.00035 0.00036 -0.00009 65 8D+2 -0.00029 0.00033 0.00638 -0.00655 0.00028 66 8D-2 -0.00010 0.00041 -0.00630 -0.00139 0.00073 67 4 Ag 1S 0.00011 0.00014 -0.00018 -0.00087 -0.00083 68 2S -0.00076 -0.00332 -0.02212 0.03930 -0.00209 69 3S -0.01110 -0.01912 -0.01681 0.02836 -0.00453 70 4PX -0.00027 -0.00181 -0.01324 0.00358 -0.00068 71 4PY -0.00165 -0.00189 -0.00085 0.01614 -0.00104 72 4PZ -0.00409 -0.00654 0.00089 -0.00146 0.00027 73 5PX 0.00127 0.00630 0.01736 -0.01302 0.00227 74 5PY 0.00502 0.00623 0.00768 -0.02717 0.00380 75 5PZ 0.00918 0.01546 -0.00169 0.00332 -0.00087 76 6PX 0.00175 0.00022 -0.00394 0.01146 0.00061 77 6PY 0.00124 0.00410 0.00110 -0.00610 0.00082 78 6PZ -0.00027 -0.00221 -0.00057 -0.00125 0.00014 79 7D 0 -0.00306 -0.00480 -0.00387 0.00810 -0.00058 80 7D+1 0.00215 0.01572 -0.00456 0.00026 -0.00024 81 7D-1 0.01540 0.01732 0.00006 0.00432 -0.00036 82 7D+2 -0.00328 -0.00087 0.02158 0.02394 0.00060 83 7D-2 0.00165 0.00506 0.02317 -0.01300 -0.00162 84 8D 0 -0.00010 -0.00004 0.00023 -0.00024 0.00032 85 8D+1 -0.00098 0.00186 -0.00097 -0.00057 0.00007 86 8D-1 0.00209 0.00098 0.00040 0.00041 0.00012 87 8D+2 -0.00038 -0.00023 0.00629 0.00573 0.00032 88 8D-2 0.00014 0.00044 0.00523 -0.00182 -0.00075 89 5 Ag 1S 0.00000 0.00011 -0.00076 0.00000 -0.00087 90 2S -0.00002 0.00310 0.03947 0.00001 -0.00217 91 3S -0.00009 0.00283 0.03526 0.00002 -0.00372 92 4PX -0.00002 0.00005 0.01751 0.00001 -0.00132 93 4PY 0.00000 0.00001 0.00001 -0.01330 0.00000 94 4PZ -0.00836 0.00000 -0.00001 0.00050 0.00000 95 5PX 0.00006 -0.00081 -0.03483 -0.00001 0.00459 96 5PY 0.00213 -0.00001 -0.00001 0.01561 0.00000 97 5PZ 0.01958 0.00000 0.00003 -0.00042 -0.00001 98 6PX 0.00002 -0.00099 -0.00031 0.00001 0.00091 99 6PY -0.00227 0.00001 0.00001 -0.02170 0.00000 100 6PZ -0.00282 0.00000 0.00000 0.00192 0.00000 101 7D 0 -0.00004 -0.00012 0.00879 0.00000 -0.00084 102 7D+1 0.02863 0.00001 0.00003 -0.00100 0.00000 103 7D-1 0.00001 -0.00801 0.00001 -0.00002 -0.00009 104 7D+2 0.00004 -0.00012 -0.02647 -0.00002 -0.00153 105 7D-2 -0.00010 -0.00002 -0.00002 0.03545 0.00000 106 8D 0 0.00000 0.00002 -0.00043 0.00000 0.00032 107 8D+1 0.00231 0.00000 0.00000 -0.00039 0.00000 108 8D-1 0.00000 -0.00234 -0.00029 -0.00001 0.00002 109 8D+2 0.00000 0.00009 -0.00500 0.00000 -0.00076 110 8D-2 -0.00043 -0.00001 0.00000 0.00911 0.00000 111 6 Ag 1S -0.00010 0.00014 -0.00018 0.00087 -0.00083 112 2S 0.00077 -0.00329 -0.02210 -0.03932 -0.00209 113 3S 0.01109 -0.01906 -0.01679 -0.02838 -0.00453 114 4PX 0.00027 -0.00180 -0.01323 -0.00360 -0.00068 115 4PY -0.00164 0.00187 0.00083 0.01614 0.00104 116 4PZ -0.00410 0.00654 -0.00088 -0.00145 -0.00027 117 5PX -0.00126 0.00628 0.01735 0.01305 0.00227 118 5PY 0.00501 -0.00619 -0.00765 -0.02717 -0.00380 119 5PZ 0.00919 -0.01547 0.00167 0.00329 0.00086 120 6PX -0.00177 0.00024 -0.00393 -0.01147 0.00061 121 6PY 0.00123 -0.00409 -0.00110 -0.00612 -0.00082 122 6PZ -0.00027 0.00221 0.00057 -0.00123 -0.00014 123 7D 0 0.00303 -0.00477 -0.00387 -0.00811 -0.00058 124 7D+1 0.00217 -0.01573 0.00453 0.00026 0.00024 125 7D-1 -0.01541 0.01732 0.00008 -0.00428 -0.00036 126 7D+2 0.00325 -0.00086 0.02162 -0.02392 0.00060 127 7D-2 0.00164 -0.00502 -0.02315 -0.01304 0.00162 128 8D 0 0.00010 -0.00004 0.00023 0.00025 0.00032 129 8D+1 -0.00098 -0.00186 0.00096 -0.00056 -0.00007 130 8D-1 -0.00209 0.00097 0.00040 -0.00041 0.00012 131 8D+2 0.00037 -0.00022 0.00630 -0.00573 0.00032 132 8D-2 0.00014 -0.00044 -0.00522 -0.00183 0.00075 133 7 Ag 1S -0.00010 -0.00012 -0.00001 -0.00091 -0.00089 134 2S 0.00017 0.00301 -0.02107 0.03965 -0.00272 135 3S 0.01031 0.01821 -0.02112 0.03533 -0.00537 136 4PX -0.00016 -0.00152 0.01477 -0.00248 0.00069 137 4PY -0.00144 -0.00188 0.00172 -0.01705 0.00130 138 4PZ 0.00422 0.00731 0.00090 -0.00125 0.00026 139 5PX 0.00091 0.00572 -0.02106 0.01065 -0.00238 140 5PY 0.00456 0.00602 -0.00912 0.02986 -0.00426 141 5PZ -0.00949 -0.01703 -0.00181 0.00307 -0.00081 142 6PX 0.00296 0.00052 0.00700 -0.01469 -0.00023 143 6PY 0.00078 0.00399 -0.00499 0.00668 -0.00121 144 6PZ 0.00046 0.00217 -0.00049 -0.00116 0.00015 145 7D 0 0.00262 0.00442 -0.00398 0.00794 -0.00056 146 7D+1 0.00117 0.01611 0.00437 0.00027 0.00026 147 7D-1 0.01580 0.01948 0.00004 -0.00376 0.00035 148 7D+2 0.00297 0.00121 0.02197 0.02681 0.00052 149 7D-2 -0.00115 -0.00436 0.02678 -0.01018 -0.00150 150 8D 0 0.00011 0.00007 0.00033 -0.00041 0.00037 151 8D+1 -0.00102 0.00201 0.00089 0.00066 -0.00005 152 8D-1 0.00215 0.00142 -0.00035 -0.00036 -0.00009 153 8D+2 0.00029 0.00032 0.00638 0.00655 0.00028 154 8D-2 -0.00010 -0.00041 0.00630 -0.00138 -0.00073 155 8 N 1S 0.00000 -0.00011 0.00173 0.00000 -0.00042 156 2S 0.00000 0.00030 -0.00310 0.00000 0.00083 157 3S 0.00000 0.00041 -0.00729 0.00000 0.00186 158 4PX 0.00000 0.00050 -0.00976 0.00000 0.00195 159 4PY 0.00010 0.00000 0.00000 0.00110 0.00000 160 4PZ 0.00062 0.00000 0.00000 0.00001 0.00000 161 5PX 0.00001 0.00006 -0.01066 0.00000 0.00103 162 5PY -0.00133 0.00000 0.00000 -0.00590 0.00000 163 5PZ -0.00159 0.00000 -0.00001 -0.00064 0.00000 164 9 C 1S 0.00003 0.00000 -0.00019 0.00068 0.00002 165 2S -0.00016 0.00007 0.00015 -0.00139 -0.00013 166 3S -0.00057 0.00017 -0.00209 -0.01057 -0.00061 167 4PX -0.00016 0.00007 0.00109 -0.00248 -0.00037 168 4PY -0.00051 -0.00025 0.00238 0.00026 -0.00010 169 4PZ 0.00275 0.00001 0.00030 -0.00039 -0.00005 170 5PX -0.00139 -0.00034 0.00640 0.00082 -0.00027 171 5PY -0.00060 -0.00011 -0.00044 -0.00158 -0.00051 172 5PZ 0.00252 0.00008 0.00005 -0.00032 -0.00007 173 10 C 1S -0.00001 0.00000 0.00020 -0.00031 -0.00012 174 2S 0.00007 0.00010 -0.00081 0.00064 0.00022 175 3S -0.00023 -0.00033 0.00342 0.00165 0.00027 176 4PX 0.00007 0.00005 -0.00159 0.00147 0.00042 177 4PY -0.00002 -0.00001 -0.00025 0.00002 0.00036 178 4PZ 0.00009 0.00005 -0.00006 0.00000 0.00001 179 5PX -0.00079 -0.00016 -0.00019 0.00441 0.00030 180 5PY 0.00048 -0.00016 -0.00157 0.00018 0.00076 181 5PZ -0.00082 -0.00009 -0.00025 0.00002 0.00008 182 11 C 1S 0.00000 -0.00001 0.00007 0.00000 -0.00015 183 2S 0.00000 0.00009 -0.00064 0.00000 0.00026 184 3S 0.00000 0.00019 0.00102 0.00000 -0.00076 185 4PX 0.00000 0.00006 -0.00014 0.00000 0.00038 186 4PY 0.00030 0.00000 0.00000 0.00074 0.00000 187 4PZ -0.00240 0.00000 0.00000 0.00043 0.00000 188 5PX 0.00000 -0.00008 0.00222 0.00000 -0.00031 189 5PY 0.00101 0.00001 0.00000 -0.00372 0.00000 190 5PZ -0.00078 0.00000 0.00000 -0.00025 0.00000 191 12 C 1S 0.00001 0.00000 0.00020 0.00031 -0.00012 192 2S -0.00007 0.00010 -0.00080 -0.00064 0.00022 193 3S 0.00022 -0.00033 0.00342 -0.00165 0.00027 194 4PX -0.00008 0.00005 -0.00159 -0.00147 0.00042 195 4PY -0.00002 0.00001 0.00025 0.00003 -0.00036 196 4PZ 0.00009 -0.00005 0.00006 0.00000 -0.00001 197 5PX 0.00078 -0.00015 -0.00019 -0.00441 0.00030 198 5PY 0.00047 0.00016 0.00157 0.00018 -0.00076 199 5PZ -0.00082 0.00010 0.00024 0.00001 -0.00008 200 13 C 1S -0.00003 0.00000 -0.00019 -0.00068 0.00002 201 2S 0.00016 0.00007 0.00015 0.00139 -0.00013 202 3S 0.00058 0.00016 -0.00209 0.01057 -0.00061 203 4PX 0.00016 0.00007 0.00108 0.00248 -0.00037 204 4PY -0.00051 0.00025 -0.00238 0.00026 0.00010 205 4PZ 0.00275 -0.00001 -0.00030 -0.00039 0.00005 206 5PX 0.00137 -0.00033 0.00639 -0.00081 -0.00026 207 5PY -0.00060 0.00011 0.00044 -0.00158 0.00051 208 5PZ 0.00252 -0.00008 -0.00003 -0.00032 0.00007 209 14 H 1S 0.00000 0.00000 -0.00023 0.00000 -0.00005 210 2S 0.00000 -0.00020 0.00119 0.00000 -0.00008 211 15 H 1S -0.00001 0.00002 0.00049 -0.00080 -0.00019 212 2S 0.00013 -0.00042 -0.00024 0.00062 -0.00013 213 16 H 1S 0.00000 -0.00002 0.00059 -0.00011 -0.00020 214 2S -0.00009 -0.00027 -0.00028 0.00085 0.00021 215 17 H 1S 0.00000 -0.00002 0.00059 0.00011 -0.00020 216 2S 0.00009 -0.00027 -0.00028 -0.00086 0.00021 217 18 H 1S 0.00001 0.00002 0.00049 0.00080 -0.00019 218 2S -0.00013 -0.00042 -0.00024 -0.00063 -0.00013 41 42 43 44 45 41 8D+1 0.05674 42 8D-1 0.00000 0.05654 43 8D+2 0.00000 -0.00001 0.05510 44 8D-2 0.00003 0.00000 0.00000 0.05517 45 3 Ag 1S -0.00020 0.00023 -0.00125 -0.00211 0.98777 46 2S -0.00004 0.00086 -0.00550 -0.01080 -0.01204 47 3S -0.00298 0.00524 -0.00566 -0.00961 0.00098 48 4PX -0.00005 -0.00031 0.00288 -0.00011 -0.00004 49 4PY -0.00028 0.00034 0.00035 -0.00273 0.00111 50 4PZ 0.00095 -0.00159 -0.00013 -0.00015 0.00010 51 5PX -0.00022 0.00163 -0.00560 -0.00288 -0.00270 52 5PY 0.00127 -0.00166 0.00247 0.00803 0.00843 53 5PZ -0.00263 0.00470 0.00049 0.00084 0.00096 54 6PX -0.00095 0.00008 0.00174 0.00421 0.00016 55 6PY 0.00019 -0.00119 0.00122 0.00178 -0.00156 56 6PZ 0.00021 -0.00067 0.00015 -0.00034 -0.00043 57 7D 0 -0.00010 0.00030 0.00053 0.00018 -0.00153 58 7D+1 -0.00107 -0.00176 -0.00084 0.00051 -0.00017 59 7D-1 -0.00163 0.00066 -0.00045 0.00020 0.00007 60 7D+2 -0.00030 0.00034 0.00698 -0.00532 0.00068 61 7D-2 0.00000 0.00054 -0.00499 0.00022 0.00066 62 8D 0 0.00014 -0.00024 0.00052 0.00075 0.00254 63 8D+1 -0.00066 0.00021 -0.00014 0.00030 0.00031 64 8D-1 0.00019 -0.00093 -0.00022 -0.00013 -0.00040 65 8D+2 0.00007 0.00010 0.00199 -0.00123 0.00091 66 8D-2 0.00006 -0.00007 -0.00106 0.00044 0.00032 67 4 Ag 1S -0.00023 -0.00025 -0.00115 0.00195 0.00029 68 2S -0.00019 -0.00088 -0.00616 0.01074 0.00075 69 3S -0.00321 -0.00546 -0.00446 0.00769 -0.00376 70 4PX 0.00005 -0.00037 -0.00256 0.00004 0.00057 71 4PY -0.00030 -0.00031 0.00043 0.00246 0.00002 72 4PZ -0.00094 -0.00144 0.00013 -0.00019 -0.00006 73 5PX 0.00032 0.00177 0.00450 -0.00354 -0.00350 74 5PY 0.00140 0.00171 0.00213 -0.00728 0.00184 75 5PZ 0.00256 0.00429 -0.00045 0.00091 0.00019 76 6PX 0.00051 0.00001 -0.00132 0.00332 0.00237 77 6PY 0.00037 0.00121 0.00038 -0.00163 0.00030 78 6PZ -0.00014 -0.00068 -0.00014 -0.00037 0.00006 79 7D 0 -0.00011 -0.00029 0.00046 -0.00006 0.00015 80 7D+1 -0.00107 0.00169 -0.00089 -0.00042 -0.00011 81 7D-1 0.00150 0.00030 0.00050 0.00021 0.00022 82 7D+2 -0.00040 -0.00014 0.00673 0.00473 -0.00029 83 7D-2 0.00001 0.00056 0.00436 0.00027 -0.00143 84 8D 0 0.00018 0.00028 0.00047 -0.00067 -0.00077 85 8D+1 -0.00073 -0.00024 -0.00017 -0.00029 -0.00050 86 8D-1 -0.00021 -0.00099 0.00024 -0.00015 0.00012 87 8D+2 0.00004 -0.00004 0.00193 0.00106 0.00196 88 8D-2 -0.00008 -0.00011 0.00087 0.00055 -0.00026 89 5 Ag 1S 0.00000 -0.00010 0.00232 0.00000 0.00124 90 2S 0.00000 0.00092 0.01038 0.00000 -0.00034 91 3S -0.00003 0.00071 0.00942 0.00000 0.00113 92 4PX 0.00000 0.00007 0.00218 0.00000 -0.00037 93 4PY 0.00003 0.00000 0.00000 -0.00304 -0.00008 94 4PZ -0.00186 0.00000 0.00000 0.00013 0.00002 95 5PX 0.00002 -0.00025 -0.00937 0.00000 -0.00126 96 5PY 0.00062 0.00000 0.00000 0.00414 0.00172 97 5PZ 0.00543 0.00000 0.00001 -0.00008 -0.00029 98 6PX 0.00001 -0.00026 0.00009 0.00000 -0.00065 99 6PY -0.00069 0.00000 0.00000 -0.00617 -0.00117 100 6PZ -0.00085 0.00000 0.00000 0.00053 0.00001 101 7D 0 0.00000 0.00014 -0.00011 0.00000 -0.00037 102 7D+1 0.00186 0.00000 0.00000 -0.00051 0.00004 103 7D-1 0.00000 -0.00211 0.00006 -0.00001 -0.00011 104 7D+2 0.00000 -0.00037 -0.00276 0.00000 -0.00017 105 7D-2 -0.00047 -0.00001 0.00000 0.01014 0.00099 106 8D 0 0.00000 0.00005 -0.00078 0.00000 -0.00042 107 8D+1 -0.00108 0.00000 0.00000 -0.00017 0.00012 108 8D-1 0.00000 -0.00060 -0.00006 0.00000 -0.00006 109 8D+2 0.00000 -0.00007 -0.00014 0.00000 0.00024 110 8D-2 -0.00025 0.00000 0.00000 0.00259 -0.00008 111 6 Ag 1S 0.00023 -0.00025 -0.00115 -0.00195 0.00119 112 2S 0.00019 -0.00087 -0.00616 -0.01075 -0.00129 113 3S 0.00320 -0.00545 -0.00446 -0.00769 0.00244 114 4PX -0.00005 -0.00037 -0.00256 -0.00004 -0.00012 115 4PY -0.00030 0.00031 -0.00043 0.00246 0.00017 116 4PZ -0.00094 0.00144 -0.00013 -0.00019 -0.00003 117 5PX -0.00031 0.00176 0.00450 0.00354 -0.00050 118 5PY 0.00139 -0.00170 -0.00212 -0.00729 0.00114 119 5PZ 0.00256 -0.00429 0.00044 0.00090 -0.00005 120 6PX -0.00052 0.00001 -0.00132 -0.00333 -0.00048 121 6PY 0.00036 -0.00121 -0.00038 -0.00163 0.00044 122 6PZ -0.00014 0.00068 0.00014 -0.00036 -0.00009 123 7D 0 0.00011 -0.00029 0.00046 0.00006 -0.00110 124 7D+1 -0.00107 -0.00169 0.00089 -0.00042 0.00004 125 7D-1 -0.00150 0.00030 0.00050 -0.00021 0.00008 126 7D+2 0.00039 -0.00013 0.00673 -0.00473 0.00010 127 7D-2 0.00001 -0.00056 -0.00436 0.00026 0.00001 128 8D 0 -0.00018 0.00028 0.00047 0.00068 -0.00031 129 8D+1 -0.00073 0.00024 0.00017 -0.00029 0.00001 130 8D-1 0.00021 -0.00099 0.00024 0.00015 0.00009 131 8D+2 -0.00005 -0.00004 0.00193 -0.00106 0.00013 132 8D-2 -0.00008 0.00011 -0.00087 0.00055 0.00018 133 7 Ag 1S 0.00020 0.00023 -0.00125 0.00211 0.00164 134 2S 0.00003 0.00085 -0.00551 0.01080 -0.00021 135 3S 0.00298 0.00524 -0.00567 0.00961 0.00482 136 4PX 0.00005 -0.00031 0.00289 0.00011 0.00016 137 4PY -0.00027 -0.00034 -0.00035 -0.00273 0.00038 138 4PZ 0.00095 0.00159 0.00013 -0.00015 0.00003 139 5PX 0.00023 0.00162 -0.00560 0.00288 -0.00080 140 5PY 0.00127 0.00166 -0.00247 0.00803 0.00299 141 5PZ -0.00263 -0.00470 -0.00048 0.00084 0.00010 142 6PX 0.00094 0.00008 0.00175 -0.00421 0.00102 143 6PY 0.00019 0.00118 -0.00122 0.00178 0.00053 144 6PZ 0.00021 0.00067 -0.00015 -0.00035 0.00012 145 7D 0 0.00010 0.00030 0.00053 -0.00018 -0.00051 146 7D+1 -0.00107 0.00176 0.00083 0.00050 0.00043 147 7D-1 0.00163 0.00066 -0.00045 -0.00020 0.00006 148 7D+2 0.00030 0.00033 0.00698 0.00533 0.00097 149 7D-2 0.00000 -0.00054 0.00499 0.00022 0.00004 150 8D 0 -0.00014 -0.00024 0.00052 -0.00075 -0.00065 151 8D+1 -0.00066 -0.00021 0.00014 0.00030 0.00008 152 8D-1 -0.00019 -0.00093 -0.00022 0.00013 0.00012 153 8D+2 -0.00007 0.00010 0.00199 0.00123 -0.00025 154 8D-2 0.00006 0.00007 0.00106 0.00044 0.00002 155 8 N 1S 0.00000 0.00001 0.00098 0.00000 -0.00004 156 2S 0.00000 -0.00001 -0.00224 0.00000 -0.00017 157 3S 0.00000 0.00000 -0.00371 0.00000 0.00037 158 4PX 0.00000 -0.00007 -0.00551 0.00000 -0.00034 159 4PY -0.00008 0.00000 0.00000 0.00035 -0.00022 160 4PZ 0.00014 0.00000 0.00000 0.00006 -0.00003 161 5PX 0.00000 -0.00010 -0.00450 0.00000 0.00097 162 5PY -0.00037 0.00000 0.00000 -0.00163 0.00248 163 5PZ -0.00038 0.00000 0.00000 -0.00016 0.00036 164 9 C 1S 0.00000 -0.00002 -0.00009 0.00015 -0.00018 165 2S -0.00002 0.00005 0.00022 -0.00043 0.00033 166 3S -0.00009 0.00007 -0.00018 -0.00296 0.00028 167 4PX 0.00000 0.00001 0.00097 -0.00029 0.00015 168 4PY -0.00004 -0.00003 0.00089 -0.00024 0.00009 169 4PZ 0.00055 0.00000 0.00014 -0.00012 -0.00002 170 5PX -0.00041 -0.00010 0.00161 0.00024 0.00350 171 5PY -0.00014 -0.00004 -0.00027 -0.00050 0.00207 172 5PZ 0.00063 0.00002 0.00001 -0.00008 0.00020 173 10 C 1S 0.00000 0.00000 0.00033 -0.00001 0.00007 174 2S 0.00000 0.00002 -0.00066 0.00009 -0.00024 175 3S -0.00009 -0.00012 0.00019 0.00027 0.00133 176 4PX 0.00001 0.00001 -0.00127 0.00005 -0.00006 177 4PY -0.00002 -0.00001 -0.00048 -0.00011 0.00022 178 4PZ 0.00000 0.00000 -0.00004 -0.00003 -0.00002 179 5PX -0.00026 -0.00007 -0.00047 0.00127 0.00212 180 5PY 0.00014 -0.00003 -0.00031 0.00004 -0.00176 181 5PZ -0.00027 -0.00004 -0.00004 0.00000 -0.00024 182 11 C 1S 0.00000 0.00000 0.00022 0.00000 0.00006 183 2S 0.00000 0.00002 -0.00036 0.00000 -0.00013 184 3S 0.00000 0.00002 -0.00007 0.00000 0.00031 185 4PX 0.00000 -0.00001 -0.00061 0.00000 -0.00001 186 4PY 0.00009 0.00000 0.00000 0.00009 -0.00020 187 4PZ -0.00053 0.00000 0.00000 0.00008 -0.00005 188 5PX 0.00000 -0.00001 0.00077 0.00000 -0.00022 189 5PY 0.00030 0.00000 0.00000 -0.00120 -0.00186 190 5PZ -0.00010 0.00000 0.00000 -0.00010 -0.00025 191 12 C 1S 0.00000 0.00000 0.00033 0.00001 -0.00011 192 2S 0.00000 0.00002 -0.00066 -0.00009 0.00021 193 3S 0.00008 -0.00012 0.00019 -0.00027 -0.00166 194 4PX -0.00001 0.00001 -0.00127 -0.00005 0.00029 195 4PY -0.00002 0.00001 0.00048 -0.00011 0.00017 196 4PZ 0.00000 0.00000 0.00004 -0.00003 0.00006 197 5PX 0.00025 -0.00007 -0.00047 -0.00127 -0.00171 198 5PY 0.00014 0.00003 0.00031 0.00004 -0.00143 199 5PZ -0.00027 0.00004 0.00004 0.00000 -0.00019 200 13 C 1S 0.00000 -0.00002 -0.00009 -0.00015 0.00003 201 2S 0.00002 0.00005 0.00022 0.00043 -0.00007 202 3S 0.00010 0.00007 -0.00018 0.00296 0.00012 203 4PX 0.00000 0.00001 0.00097 0.00029 -0.00040 204 4PY -0.00004 0.00003 -0.00089 -0.00024 -0.00013 205 4PZ 0.00055 0.00000 -0.00014 -0.00012 0.00004 206 5PX 0.00040 -0.00010 0.00161 -0.00024 -0.00376 207 5PY -0.00014 0.00004 0.00027 -0.00050 0.00124 208 5PZ 0.00063 -0.00002 0.00000 -0.00008 0.00019 209 14 H 1S 0.00000 0.00001 0.00004 0.00000 -0.00001 210 2S 0.00000 -0.00004 0.00046 0.00000 -0.00015 211 15 H 1S -0.00002 0.00002 0.00050 -0.00001 0.00009 212 2S 0.00001 -0.00010 0.00039 0.00033 0.00009 213 16 H 1S 0.00001 0.00000 0.00043 0.00006 -0.00012 214 2S -0.00002 -0.00006 0.00033 0.00034 -0.00044 215 17 H 1S -0.00001 0.00000 0.00043 -0.00006 0.00007 216 2S 0.00002 -0.00006 0.00033 -0.00034 0.00038 217 18 H 1S 0.00002 0.00002 0.00050 0.00001 0.00001 218 2S -0.00001 -0.00010 0.00039 -0.00033 0.00001 46 47 48 49 50 46 2S 0.18474 47 3S 0.04914 0.04167 48 4PX -0.01027 -0.00538 1.00047 49 4PY 0.01891 0.01221 -0.00011 1.00055 50 4PZ 0.00297 0.00133 -0.00022 0.00023 0.99820 51 5PX 0.01397 0.00664 -0.00322 -0.00055 0.00062 52 5PY -0.01295 -0.01178 -0.00146 -0.00251 -0.00044 53 5PZ -0.00364 -0.00179 0.00065 -0.00063 0.00510 54 6PX -0.00510 0.00042 0.00301 -0.00025 -0.00049 55 6PY 0.00357 -0.00540 0.00214 -0.00130 -0.00019 56 6PZ 0.00271 -0.00024 -0.00042 0.00013 -0.00152 57 7D 0 0.02558 0.09422 -0.00032 0.00002 0.00017 58 7D+1 0.00480 0.01452 0.00027 0.00022 -0.00040 59 7D-1 -0.00423 -0.01565 0.00015 0.00017 -0.00022 60 7D+2 0.00287 0.00821 0.00001 -0.00014 0.00008 61 7D-2 0.00385 -0.01477 0.00030 -0.00121 0.00007 62 8D 0 0.00470 0.02449 0.00035 -0.00076 -0.00021 63 8D+1 0.00107 0.00391 0.00031 0.00003 0.00001 64 8D-1 -0.00091 -0.00430 0.00004 0.00017 -0.00085 65 8D+2 0.00056 0.00234 -0.00076 -0.00003 0.00007 66 8D-2 0.00097 -0.00417 0.00016 -0.00006 0.00002 67 4 Ag 1S 0.00066 -0.00444 -0.00054 0.00004 0.00005 68 2S 0.09780 0.01492 -0.01515 0.00245 0.00164 69 3S 0.02184 -0.00856 -0.00201 0.00213 0.00017 70 4PX 0.01802 0.00266 0.00049 0.00161 0.00007 71 4PY 0.00125 0.00082 -0.00138 -0.00054 0.00009 72 4PZ -0.00176 -0.00003 0.00006 -0.00010 -0.00018 73 5PX -0.02989 -0.00328 -0.00245 -0.00245 -0.00007 74 5PY 0.00678 0.00192 0.00228 0.00032 -0.00006 75 5PZ 0.00230 -0.00044 -0.00002 0.00022 -0.00022 76 6PX -0.00143 0.00306 0.00251 0.00075 -0.00020 77 6PY 0.00319 0.00162 -0.00244 -0.00055 0.00019 78 6PZ -0.00224 -0.00106 0.00004 -0.00017 0.00050 79 7D 0 -0.00605 -0.03625 0.00717 0.00016 -0.00258 80 7D+1 -0.00474 -0.01443 0.00505 0.00048 0.00677 81 7D-1 0.00115 -0.00521 -0.00045 -0.00132 -0.00010 82 7D+2 0.01640 0.05419 -0.01655 -0.00257 0.00281 83 7D-2 -0.01531 -0.02510 -0.00037 0.00807 -0.00007 84 8D 0 -0.00245 -0.00969 0.00121 0.00008 -0.00054 85 8D+1 -0.00110 -0.00387 0.00084 0.00013 0.00166 86 8D-1 0.00021 -0.00147 -0.00003 -0.00033 0.00003 87 8D+2 0.00327 0.01455 -0.00241 -0.00070 0.00046 88 8D-2 -0.00561 -0.00706 -0.00004 0.00172 -0.00004 89 5 Ag 1S -0.00111 0.00114 0.00017 -0.00045 -0.00002 90 2S -0.03391 -0.00766 -0.00964 -0.00585 0.00010 91 3S -0.00765 0.00181 0.00232 -0.00285 -0.00024 92 4PX 0.00181 -0.00254 -0.00054 0.00050 0.00005 93 4PY -0.01217 0.00045 0.00120 0.00026 -0.00019 94 4PZ 0.00072 0.00025 -0.00009 -0.00002 -0.00008 95 5PX -0.00548 0.00030 -0.00160 -0.00058 0.00003 96 5PY 0.02203 0.00615 -0.00099 -0.00056 0.00038 97 5PZ -0.00140 -0.00078 0.00006 0.00010 0.00027 98 6PX -0.00480 -0.00336 -0.00118 -0.00062 -0.00002 99 6PY 0.00556 0.00240 -0.00317 -0.00023 0.00043 100 6PZ 0.00118 0.00078 0.00035 0.00021 -0.00005 101 7D 0 0.00378 0.01511 -0.00023 0.00022 0.00021 102 7D+1 -0.00119 0.01620 0.00009 -0.00007 0.00060 103 7D-1 0.00037 -0.00413 -0.00051 -0.00032 -0.00032 104 7D+2 -0.00370 0.00693 -0.00230 -0.00149 0.00020 105 7D-2 0.01975 0.00937 0.00035 -0.00173 0.00001 106 8D 0 0.00223 0.00441 -0.00027 0.00031 0.00006 107 8D+1 -0.00048 0.00458 0.00009 -0.00004 0.00007 108 8D-1 0.00016 -0.00123 -0.00011 -0.00004 -0.00001 109 8D+2 -0.00198 0.00148 -0.00032 -0.00055 0.00000 110 8D-2 0.00734 0.00315 -0.00046 -0.00037 0.00006 111 6 Ag 1S -0.00143 0.00293 0.00016 -0.00020 -0.00003 112 2S -0.08091 -0.01419 0.00074 0.00004 -0.00067 113 3S -0.01224 -0.00080 0.00052 -0.00080 0.00082 114 4PX 0.00098 0.00071 0.00062 0.00126 0.00005 115 4PY 0.00089 0.00129 0.00098 -0.00034 -0.00009 116 4PZ -0.00066 0.00084 -0.00004 0.00010 -0.00011 117 5PX -0.00331 -0.00187 -0.00094 -0.00245 -0.00029 118 5PY 0.00477 0.00200 -0.00193 0.00067 0.00050 119 5PZ 0.00080 -0.00104 0.00015 -0.00022 0.00028 120 6PX -0.00386 0.00028 -0.00211 -0.00045 0.00021 121 6PY 0.00507 0.00202 -0.00118 0.00001 0.00042 122 6PZ -0.00158 -0.00015 -0.00013 -0.00001 0.00002 123 7D 0 0.00091 0.01523 -0.00082 0.00139 0.00032 124 7D+1 -0.00050 0.00808 -0.00012 -0.00058 0.00039 125 7D-1 0.00139 -0.00631 -0.00040 0.00034 -0.00060 126 7D+2 0.00567 -0.00614 -0.00182 -0.00037 0.00024 127 7D-2 0.01850 -0.00339 -0.00031 0.00248 0.00043 128 8D 0 0.00170 0.00455 -0.00014 0.00014 0.00000 129 8D+1 -0.00031 0.00251 -0.00012 -0.00012 0.00003 130 8D-1 0.00068 -0.00195 -0.00004 -0.00004 -0.00004 131 8D+2 0.00237 -0.00166 -0.00057 -0.00035 0.00002 132 8D-2 0.00534 -0.00100 0.00031 0.00036 0.00000 133 7 Ag 1S -0.00021 0.00482 0.00016 -0.00038 -0.00003 134 2S -0.01537 -0.00056 0.00849 0.00809 -0.00033 135 3S -0.00056 0.00308 0.00125 -0.00314 -0.00057 136 4PX 0.00849 0.00125 0.00059 0.00023 0.00008 137 4PY -0.00808 0.00314 -0.00023 -0.00120 -0.00009 138 4PZ 0.00032 0.00056 -0.00008 -0.00009 -0.00011 139 5PX -0.01707 -0.00571 -0.00067 -0.00085 -0.00026 140 5PY 0.01620 0.00341 -0.00083 -0.00081 0.00007 141 5PZ -0.00079 -0.00051 0.00009 -0.00010 0.00032 142 6PX -0.00663 0.00101 -0.00215 -0.00079 0.00027 143 6PY 0.00739 0.00234 0.00009 -0.00033 -0.00016 144 6PZ 0.00062 0.00065 -0.00029 -0.00010 0.00001 145 7D 0 0.00401 0.01168 0.00007 0.00040 -0.00009 146 7D+1 0.00311 -0.01586 0.00013 -0.00009 0.00003 147 7D-1 -0.00133 -0.00359 0.00007 0.00020 -0.00082 148 7D+2 0.02080 0.00656 -0.00055 -0.00184 0.00000 149 7D-2 0.00448 0.00416 0.00309 0.00055 -0.00003 150 8D 0 0.00210 0.00337 -0.00009 0.00041 0.00003 151 8D+1 0.00080 -0.00465 0.00005 -0.00001 -0.00003 152 8D-1 -0.00064 -0.00105 0.00004 -0.00005 -0.00010 153 8D+2 0.00741 0.00231 -0.00004 0.00006 0.00003 154 8D-2 0.00125 0.00108 0.00087 0.00015 -0.00002 155 8 N 1S 0.00442 0.00041 -0.00038 0.00054 0.00005 156 2S -0.01014 0.00000 0.00111 -0.00112 -0.00011 157 3S -0.01882 -0.00119 0.00006 -0.00288 -0.00022 158 4PX -0.02040 0.00369 0.00273 -0.00179 -0.00018 159 4PY -0.00018 0.00419 -0.00013 0.00041 0.00008 160 4PZ -0.00007 -0.00124 -0.00008 0.00004 -0.00040 161 5PX -0.02019 -0.00062 0.00109 -0.00222 -0.00020 162 5PY 0.00276 -0.00049 -0.00077 -0.00173 -0.00011 163 5PZ 0.00030 -0.00087 -0.00014 -0.00025 -0.00004 164 9 C 1S -0.00077 0.00237 0.00031 0.00019 0.00000 165 2S 0.00117 -0.00521 -0.00078 -0.00049 -0.00001 166 3S 0.00176 -0.00653 -0.00161 -0.00205 0.00002 167 4PX 0.00109 0.01140 -0.00116 -0.00098 -0.00001 168 4PY 0.00542 -0.01071 0.00034 0.00068 0.00005 169 4PZ 0.00102 -0.00126 -0.00002 0.00006 -0.00031 170 5PX 0.00520 0.00195 -0.00051 -0.00093 -0.00014 171 5PY -0.00333 -0.00084 0.00018 -0.00052 -0.00009 172 5PZ -0.00011 0.00017 0.00001 -0.00006 -0.00004 173 10 C 1S 0.00091 0.00164 -0.00018 -0.00002 0.00001 174 2S -0.00232 -0.00229 0.00042 -0.00003 -0.00002 175 3S -0.00226 -0.00195 0.00106 0.00006 -0.00011 176 4PX -0.00374 -0.01167 0.00111 0.00023 -0.00003 177 4PY -0.00015 -0.00807 0.00003 0.00001 -0.00001 178 4PZ -0.00005 -0.00029 0.00002 -0.00001 0.00007 179 5PX -0.00326 0.00179 0.00004 -0.00088 -0.00014 180 5PY 0.00172 -0.00092 0.00029 0.00106 0.00010 181 5PZ 0.00022 0.00019 0.00003 0.00012 -0.00003 182 11 C 1S 0.00069 0.00025 -0.00001 0.00010 0.00001 183 2S -0.00151 -0.00013 0.00000 -0.00025 -0.00002 184 3S -0.00732 -0.00069 0.00000 -0.00104 -0.00006 185 4PX -0.00143 -0.00013 0.00002 -0.00031 -0.00002 186 4PY -0.00081 0.00013 0.00031 0.00002 -0.00006 187 4PZ -0.00044 0.00023 0.00012 0.00002 0.00029 188 5PX 0.00215 0.00001 -0.00015 0.00046 0.00005 189 5PY -0.00154 -0.00388 0.00066 0.00079 0.00007 190 5PZ -0.00046 -0.00047 0.00013 0.00011 0.00012 191 12 C 1S 0.00017 0.00047 -0.00003 0.00007 0.00000 192 2S -0.00098 0.00026 -0.00002 -0.00022 -0.00001 193 3S 0.00042 0.00400 0.00150 0.00002 0.00001 194 4PX -0.00128 0.00434 0.00035 -0.00023 0.00000 195 4PY -0.00003 -0.00527 -0.00017 0.00002 0.00000 196 4PZ 0.00016 -0.00142 -0.00002 0.00002 0.00009 197 5PX -0.00289 -0.00183 0.00103 0.00018 0.00004 198 5PY -0.00177 -0.00083 0.00050 0.00062 0.00006 199 5PZ -0.00004 -0.00018 0.00008 0.00009 0.00017 200 13 C 1S 0.00082 0.00103 0.00000 -0.00002 0.00001 201 2S -0.00203 -0.00061 0.00001 -0.00002 -0.00003 202 3S -0.01278 0.00056 -0.00037 0.00062 -0.00006 203 4PX -0.00285 -0.00472 0.00001 -0.00011 -0.00005 204 4PY -0.00912 -0.00828 0.00086 -0.00127 -0.00010 205 4PZ -0.00081 -0.00270 0.00002 -0.00018 -0.00035 206 5PX -0.00189 0.00056 0.00213 0.00164 0.00010 207 5PY -0.00486 -0.00143 -0.00053 -0.00092 -0.00008 208 5PZ -0.00047 -0.00090 -0.00014 -0.00012 -0.00032 209 14 H 1S 0.00015 -0.00038 0.00009 0.00010 0.00001 210 2S 0.00262 -0.00027 0.00019 0.00063 0.00004 211 15 H 1S 0.00143 0.00573 -0.00072 -0.00015 0.00002 212 2S 0.00140 0.00557 -0.00006 0.00078 0.00005 213 16 H 1S 0.00123 0.00519 -0.00013 0.00007 0.00001 214 2S 0.00305 0.00484 -0.00014 0.00053 0.00004 215 17 H 1S 0.00142 -0.00297 -0.00024 0.00018 0.00002 216 2S 0.00324 -0.00269 -0.00037 0.00026 0.00002 217 18 H 1S 0.00003 -0.00456 0.00006 -0.00002 -0.00002 218 2S 0.01038 -0.00281 0.00004 0.00057 0.00008 51 52 53 54 55 51 5PX 0.01128 52 5PY 0.00198 0.00879 53 5PZ -0.00060 0.00039 0.00202 54 6PX 0.00236 0.00230 0.00058 0.01308 55 6PY 0.00100 0.00269 0.00033 0.00415 0.00444 56 6PZ 0.00015 0.00000 0.00026 -0.00066 0.00005 57 7D 0 0.01110 -0.02509 -0.00300 0.00994 -0.03083 58 7D+1 0.00595 -0.00068 0.00046 0.02669 0.01077 59 7D-1 -0.00127 0.00379 0.00652 0.00733 0.00967 60 7D+2 -0.01764 -0.02439 0.00094 -0.03110 -0.02322 61 7D-2 0.02610 0.00426 0.00028 0.02823 0.00718 62 8D 0 0.00266 -0.00648 -0.00081 0.00275 -0.00848 63 8D+1 0.00158 -0.00016 0.00031 0.00766 0.00313 64 8D-1 -0.00035 0.00100 0.00155 0.00203 0.00274 65 8D+2 -0.00473 -0.00661 0.00026 -0.00837 -0.00639 66 8D-2 0.00709 0.00129 0.00007 0.00786 0.00194 67 4 Ag 1S 0.00340 0.00180 -0.00019 -0.00189 0.00068 68 2S 0.02398 0.00562 -0.00211 0.00385 0.00496 69 3S 0.00135 0.00030 0.00036 -0.00244 0.00223 70 4PX -0.00265 -0.00219 0.00000 0.00136 0.00197 71 4PY 0.00200 0.00037 -0.00020 -0.00065 -0.00067 72 4PZ -0.00003 0.00002 -0.00021 -0.00018 -0.00017 73 5PX 0.00095 0.00182 0.00035 0.00437 0.00043 74 5PY -0.00173 -0.00019 -0.00001 -0.00098 0.00000 75 5PZ 0.00031 0.00002 0.00031 0.00012 0.00038 76 6PX 0.00312 0.00038 0.00006 0.00664 0.00252 77 6PY 0.00000 0.00029 -0.00037 -0.00399 -0.00208 78 6PZ -0.00080 -0.00009 -0.00037 -0.00079 -0.00033 79 7D 0 -0.02069 -0.00311 0.00714 -0.01414 0.00289 80 7D+1 -0.01523 -0.00211 -0.01849 -0.02365 -0.01175 81 7D-1 -0.00011 0.00270 0.00171 0.00911 0.00712 82 7D+2 0.04448 -0.00117 -0.00795 0.00297 0.00052 83 7D-2 -0.00399 -0.01211 0.00036 0.00118 0.01256 84 8D 0 -0.00580 -0.00100 0.00199 -0.00373 0.00074 85 8D+1 -0.00422 -0.00062 -0.00521 -0.00673 -0.00340 86 8D-1 -0.00006 0.00074 0.00045 0.00267 0.00206 87 8D+2 0.01199 -0.00040 -0.00218 0.00046 -0.00005 88 8D-2 -0.00114 -0.00326 0.00011 0.00025 0.00332 89 5 Ag 1S 0.00230 -0.00010 -0.00025 -0.00172 -0.00183 90 2S 0.01871 0.00808 -0.00027 0.01216 -0.00048 91 3S 0.00489 0.00386 -0.00054 0.00470 -0.00192 92 4PX -0.00035 0.00022 0.00013 0.00073 0.00037 93 4PY -0.00073 -0.00194 0.00012 -0.00289 -0.00300 94 4PZ 0.00018 0.00007 0.00027 0.00084 0.00037 95 5PX 0.00097 0.00028 -0.00006 0.00017 0.00066 96 5PY 0.00325 0.00281 -0.00062 0.00033 0.00032 97 5PZ -0.00038 -0.00017 -0.00054 -0.00118 -0.00045 98 6PX -0.00044 0.00057 0.00024 -0.00050 0.00021 99 6PY 0.00039 -0.00045 -0.00066 -0.00534 -0.00179 100 6PZ 0.00039 0.00001 0.00011 0.00089 0.00034 101 7D 0 0.00092 0.00105 -0.00023 -0.00137 -0.00434 102 7D+1 0.00239 -0.00280 0.00130 0.01212 0.00195 103 7D-1 -0.00087 0.00139 -0.00018 -0.00548 -0.00326 104 7D+2 0.00421 -0.00079 -0.00064 0.00576 0.00276 105 7D-2 0.00048 0.00418 0.00063 -0.00595 -0.00259 106 8D 0 0.00014 0.00003 -0.00004 -0.00058 -0.00115 107 8D+1 0.00063 -0.00082 0.00045 0.00354 0.00058 108 8D-1 -0.00032 0.00033 -0.00015 -0.00161 -0.00096 109 8D+2 0.00105 -0.00008 -0.00012 0.00172 0.00080 110 8D-2 0.00056 0.00116 0.00012 -0.00167 -0.00056 111 6 Ag 1S 0.00060 -0.00108 -0.00004 -0.00055 -0.00131 112 2S 0.00008 -0.00723 0.00086 0.00156 -0.00699 113 3S 0.00003 -0.00312 -0.00096 -0.00334 -0.00298 114 4PX -0.00108 -0.00247 -0.00015 -0.00306 -0.00182 115 4PY -0.00199 0.00091 0.00021 -0.00100 -0.00033 116 4PZ 0.00026 -0.00056 0.00028 -0.00023 -0.00043 117 5PX 0.00259 0.00406 0.00027 0.00278 0.00154 118 5PY 0.00344 -0.00046 -0.00053 0.00006 -0.00033 119 5PZ -0.00026 0.00059 -0.00049 0.00060 0.00067 120 6PX 0.00038 -0.00017 -0.00047 -0.00260 -0.00097 121 6PY 0.00037 -0.00042 -0.00061 -0.00139 -0.00043 122 6PZ -0.00012 -0.00018 0.00008 -0.00021 -0.00032 123 7D 0 0.00134 -0.00187 -0.00059 0.00793 -0.00310 124 7D+1 0.00220 -0.00033 -0.00073 -0.01509 -0.00742 125 7D-1 -0.00008 0.00116 0.00086 -0.00385 0.00178 126 7D+2 0.00148 0.00204 -0.00018 0.00404 0.00242 127 7D-2 -0.00172 -0.00026 -0.00056 0.00239 -0.00041 128 8D 0 0.00044 -0.00039 -0.00013 0.00228 -0.00073 129 8D+1 0.00071 -0.00015 -0.00013 -0.00429 -0.00217 130 8D-1 -0.00006 0.00043 0.00012 -0.00108 0.00059 131 8D+2 0.00055 0.00069 -0.00006 0.00128 0.00079 132 8D-2 -0.00071 -0.00013 -0.00011 0.00059 -0.00013 133 7 Ag 1S -0.00080 -0.00299 -0.00010 0.00102 -0.00053 134 2S -0.01706 -0.01620 0.00080 -0.00663 -0.00739 135 3S -0.00571 -0.00341 0.00051 0.00102 -0.00234 136 4PX -0.00068 0.00083 -0.00009 -0.00215 -0.00009 137 4PY 0.00086 -0.00080 -0.00010 0.00079 -0.00033 138 4PZ 0.00026 0.00007 0.00032 -0.00027 -0.00016 139 5PX 0.00158 0.00052 0.00037 0.00001 -0.00067 140 5PY -0.00052 0.00017 -0.00003 0.00040 0.00015 141 5PZ -0.00037 -0.00003 -0.00062 0.00067 0.00024 142 6PX 0.00000 -0.00040 -0.00067 -0.00274 -0.00156 143 6PY 0.00067 0.00015 0.00024 0.00156 0.00051 144 6PZ 0.00020 0.00008 0.00003 -0.00007 0.00000 145 7D 0 -0.00149 0.00122 -0.00016 0.00767 0.00010 146 7D+1 -0.00128 0.00207 0.00002 0.01096 0.00831 147 7D-1 -0.00051 -0.00044 -0.00153 -0.00018 0.00188 148 7D+2 -0.00002 0.00448 -0.00009 -0.00547 -0.00195 149 7D-2 -0.00050 -0.00066 0.00010 0.00284 0.00140 150 8D 0 -0.00010 0.00038 -0.00009 0.00214 0.00014 151 8D+1 -0.00044 0.00060 0.00006 0.00317 0.00240 152 8D-1 -0.00021 -0.00009 -0.00055 0.00003 0.00055 153 8D+2 0.00001 0.00096 -0.00005 -0.00177 -0.00051 154 8D-2 -0.00024 -0.00015 0.00004 0.00079 0.00045 155 8 N 1S 0.00008 -0.00054 -0.00005 -0.00455 -0.00146 156 2S -0.00004 0.00107 0.00006 0.00778 0.00186 157 3S 0.00062 0.00245 0.00013 0.01270 0.00332 158 4PX -0.00177 0.00095 -0.00012 0.01988 0.00480 159 4PY 0.00265 -0.00121 -0.00034 -0.02726 -0.00624 160 4PZ 0.00052 0.00027 0.00040 -0.00333 0.00014 161 5PX -0.00050 0.00201 0.00010 0.01246 0.00320 162 5PY 0.00029 0.00092 0.00004 0.00804 0.00274 163 5PZ 0.00011 0.00031 0.00012 0.00119 0.00080 164 9 C 1S -0.00034 -0.00040 -0.00005 -0.00242 -0.00123 165 2S 0.00109 0.00154 0.00013 0.00536 0.00229 166 3S 0.00242 0.00399 0.00013 0.01332 0.00484 167 4PX -0.00105 -0.00082 -0.00015 0.00393 -0.00111 168 4PY -0.00138 0.00139 0.00026 0.01228 0.00272 169 4PZ -0.00002 0.00026 0.00107 0.00245 0.00184 170 5PX -0.00045 -0.00071 -0.00002 0.00678 0.00202 171 5PY -0.00173 -0.00052 0.00009 0.00623 0.00149 172 5PZ -0.00016 -0.00007 0.00016 0.00116 0.00071 173 10 C 1S -0.00029 -0.00040 -0.00004 0.00141 0.00023 174 2S 0.00024 0.00050 0.00005 -0.00212 -0.00026 175 3S -0.00099 -0.00070 0.00003 0.00308 0.00080 176 4PX 0.00084 0.00129 0.00018 0.00415 0.00304 177 4PY 0.00060 0.00092 0.00006 0.00724 0.00365 178 4PZ 0.00008 -0.00003 0.00060 0.00175 0.00151 179 5PX -0.00040 -0.00049 0.00002 0.00111 0.00019 180 5PY 0.00049 -0.00011 -0.00009 -0.00441 -0.00111 181 5PZ 0.00007 -0.00007 0.00038 -0.00028 0.00022 182 11 C 1S -0.00024 -0.00009 -0.00001 0.00297 0.00133 183 2S 0.00026 0.00011 0.00001 -0.00479 -0.00224 184 3S 0.00082 0.00099 -0.00003 -0.00208 -0.00148 185 4PX 0.00067 0.00009 -0.00003 -0.00932 -0.00398 186 4PY 0.00043 -0.00013 0.00001 -0.01218 -0.00590 187 4PZ -0.00008 -0.00016 -0.00023 -0.00135 -0.00077 188 5PX 0.00026 -0.00014 -0.00001 -0.00107 -0.00025 189 5PY 0.00013 0.00045 0.00002 -0.00151 -0.00069 190 5PZ -0.00006 -0.00001 -0.00018 -0.00017 -0.00013 191 12 C 1S -0.00004 -0.00021 -0.00001 -0.00035 0.00001 192 2S -0.00007 0.00035 0.00002 0.00303 0.00050 193 3S -0.00097 -0.00002 -0.00008 0.00157 0.00010 194 4PX -0.00255 -0.00067 0.00003 0.01654 0.00767 195 4PY 0.00043 0.00127 0.00015 0.01612 0.00647 196 4PZ 0.00003 0.00027 -0.00045 0.00180 0.00012 197 5PX -0.00039 0.00068 -0.00002 0.00260 0.00083 198 5PY 0.00087 0.00050 -0.00005 -0.00233 -0.00070 199 5PZ 0.00010 0.00007 -0.00030 -0.00038 -0.00041 200 13 C 1S 0.00017 0.00015 -0.00004 0.00668 0.00179 201 2S -0.00035 -0.00067 0.00004 -0.01103 -0.00232 202 3S 0.00017 -0.00135 0.00004 -0.01551 -0.00459 203 4PX 0.00243 0.00055 -0.00005 -0.02393 -0.00915 204 4PY -0.00157 0.00236 0.00024 0.01298 0.00164 205 4PZ -0.00003 0.00071 0.00016 0.00136 -0.00015 206 5PX -0.00088 -0.00057 -0.00009 -0.00842 -0.00284 207 5PY -0.00082 0.00003 0.00012 0.00476 0.00112 208 5PZ -0.00003 0.00018 0.00027 0.00040 -0.00005 209 14 H 1S -0.00037 -0.00002 0.00003 0.00404 0.00177 210 2S -0.00051 -0.00034 0.00002 0.00459 0.00223 211 15 H 1S 0.00045 -0.00091 -0.00016 -0.00488 -0.00128 212 2S -0.00104 -0.00229 -0.00012 -0.00738 -0.00231 213 16 H 1S -0.00047 -0.00061 -0.00008 -0.00580 -0.00289 214 2S -0.00027 -0.00084 -0.00008 -0.00780 -0.00339 215 17 H 1S 0.00085 0.00064 0.00002 0.00328 0.00106 216 2S 0.00032 0.00013 0.00004 0.00296 0.00118 217 18 H 1S -0.00027 0.00048 0.00008 -0.00657 -0.00312 218 2S 0.00015 0.00020 -0.00001 -0.00451 -0.00209 56 57 58 59 60 56 6PZ 0.00089 57 7D 0 -0.00115 0.75385 58 7D+1 -0.01312 0.00005 0.75378 59 7D-1 0.01687 -0.00003 -0.00019 0.75349 60 7D+2 0.00140 -0.00038 0.00119 0.00071 0.74703 61 7D-2 0.00041 0.00041 -0.00041 0.00048 -0.00227 62 8D 0 -0.00033 0.20734 -0.00069 0.00058 -0.00013 63 8D+1 -0.00366 -0.00054 0.21122 0.00004 0.00096 64 8D-1 0.00472 0.00052 -0.00007 0.21157 0.00042 65 8D+2 0.00036 -0.00027 0.00093 0.00030 0.20719 66 8D-2 0.00012 0.00000 -0.00036 0.00005 -0.00087 67 4 Ag 1S -0.00013 0.00008 -0.00009 -0.00019 -0.00034 68 2S 0.00213 -0.00645 -0.00583 -0.00124 0.01935 69 3S 0.00114 -0.03747 -0.01614 0.00398 0.05932 70 4PX 0.00011 -0.00705 -0.00501 -0.00042 0.01740 71 4PY 0.00024 0.00020 0.00048 0.00129 -0.00317 72 4PZ 0.00049 0.00256 -0.00671 -0.00003 -0.00279 73 5PX -0.00089 0.01984 0.01508 -0.00001 -0.04632 74 5PY 0.00006 -0.00312 -0.00207 -0.00256 0.00032 75 5PZ -0.00037 -0.00716 0.01852 0.00146 0.00797 76 6PX -0.00053 0.00680 0.02067 0.00660 -0.00066 77 6PY 0.00031 0.00697 -0.01188 -0.00612 -0.00117 78 6PZ -0.00035 -0.00001 0.00451 -0.00256 0.00240 79 7D 0 0.00059 -0.00921 -0.00915 0.00018 0.00768 80 7D+1 -0.00497 -0.00918 0.02298 -0.00039 0.00906 81 7D-1 -0.00235 -0.00009 0.00008 -0.00594 -0.00079 82 7D+2 -0.00253 0.00763 0.00876 0.00050 -0.02609 83 7D-2 -0.00071 0.00144 0.00025 -0.00440 0.00022 84 8D 0 0.00009 -0.00029 -0.00024 0.00019 -0.00070 85 8D+1 -0.00130 -0.00035 0.00055 -0.00054 0.00031 86 8D-1 -0.00061 -0.00026 0.00049 -0.00065 -0.00045 87 8D+2 -0.00068 0.00033 0.00018 0.00037 -0.00282 88 8D-2 -0.00019 0.00133 -0.00026 -0.00046 0.00180 89 5 Ag 1S 0.00000 -0.00056 0.00001 0.00032 -0.00091 90 2S -0.00017 0.00309 0.00333 0.00182 -0.02023 91 3S 0.00017 0.01671 -0.01704 -0.00316 -0.01378 92 4PX 0.00016 0.00036 -0.00015 -0.00015 0.00170 93 4PY 0.00015 -0.00026 -0.00047 -0.00037 0.00194 94 4PZ -0.00001 0.00029 -0.00059 0.00041 -0.00016 95 5PX -0.00034 0.00031 0.00463 0.00025 -0.00233 96 5PY 0.00044 0.00158 -0.00159 0.00132 -0.00158 97 5PZ 0.00005 0.00019 -0.00113 0.00098 -0.00043 98 6PX 0.00005 -0.00305 0.00038 -0.00038 -0.00093 99 6PY 0.00040 -0.00586 -0.02016 -0.00522 -0.00901 100 6PZ 0.00024 -0.00091 -0.00265 0.00294 0.00020 101 7D 0 -0.00029 -0.00015 0.00016 0.00005 0.00202 102 7D+1 0.00323 -0.00047 0.00198 -0.00226 -0.00026 103 7D-1 -0.00231 0.00061 -0.00184 -0.00039 -0.00076 104 7D+2 -0.00012 0.00064 0.00106 0.00028 -0.00199 105 7D-2 0.00029 -0.00240 -0.00061 0.00081 0.00063 106 8D 0 -0.00007 0.00039 0.00046 -0.00004 0.00063 107 8D+1 0.00086 -0.00028 0.00151 -0.00121 0.00017 108 8D-1 -0.00065 0.00028 -0.00094 0.00017 -0.00041 109 8D+2 -0.00002 0.00011 -0.00005 0.00015 -0.00106 110 8D-2 0.00009 -0.00106 0.00032 0.00002 0.00008 111 6 Ag 1S 0.00002 -0.00119 -0.00005 -0.00007 0.00012 112 2S -0.00124 0.00111 -0.00037 -0.00162 0.00852 113 3S 0.00000 0.01734 -0.00827 0.00686 -0.00387 114 4PX 0.00021 0.00092 -0.00015 -0.00047 0.00306 115 4PY 0.00006 -0.00132 -0.00045 0.00034 0.00033 116 4PZ 0.00002 0.00033 -0.00038 0.00061 0.00030 117 5PX -0.00003 -0.00121 0.00231 0.00025 -0.00405 118 5PY 0.00016 0.00165 -0.00044 0.00144 -0.00214 119 5PZ 0.00006 -0.00063 0.00068 -0.00091 -0.00033 120 6PX 0.00000 -0.00369 -0.01289 -0.00225 -0.00379 121 6PY 0.00020 0.00457 -0.00715 0.00269 -0.00233 122 6PZ -0.00003 0.00125 -0.00080 -0.00006 -0.00046 123 7D 0 0.00099 0.00098 0.00047 -0.00081 0.00032 124 7D+1 0.00066 -0.00047 0.00075 -0.00150 -0.00094 125 7D-1 -0.00013 0.00077 -0.00142 0.00223 0.00012 126 7D+2 -0.00038 0.00006 0.00056 -0.00013 -0.00101 127 7D-2 0.00093 0.00030 0.00030 -0.00078 0.00062 128 8D 0 0.00029 0.00019 0.00029 -0.00005 -0.00050 129 8D+1 0.00018 -0.00005 0.00034 -0.00021 -0.00012 130 8D-1 -0.00003 -0.00003 -0.00016 0.00050 -0.00009 131 8D+2 -0.00010 -0.00010 0.00003 -0.00007 -0.00099 132 8D-2 0.00027 -0.00007 0.00000 0.00003 0.00047 133 7 Ag 1S -0.00012 -0.00051 -0.00043 0.00006 0.00097 134 2S -0.00061 0.00401 -0.00313 -0.00134 0.02081 135 3S -0.00065 0.01167 0.01594 -0.00348 0.00660 136 4PX 0.00029 0.00007 -0.00013 0.00007 -0.00055 137 4PY -0.00010 -0.00040 -0.00009 -0.00020 0.00184 138 4PZ 0.00000 0.00009 0.00003 0.00082 0.00000 139 5PX -0.00020 -0.00149 0.00128 -0.00051 -0.00002 140 5PY 0.00009 -0.00122 0.00208 0.00046 -0.00448 141 5PZ 0.00003 0.00017 0.00002 0.00153 0.00010 142 6PX 0.00007 0.00767 -0.01110 -0.00033 -0.00553 143 6PY 0.00000 -0.00010 0.00840 -0.00179 0.00199 144 6PZ 0.00024 -0.00071 -0.00048 0.00566 0.00036 145 7D 0 0.00072 -0.00003 0.00014 0.00065 -0.00274 146 7D+1 -0.00047 -0.00013 -0.00189 0.00012 -0.00040 147 7D-1 -0.00567 0.00065 -0.00012 0.00330 0.00118 148 7D+2 -0.00037 -0.00274 0.00040 0.00118 -0.00675 149 7D-2 -0.00131 -0.00036 -0.00030 -0.00008 0.00176 150 8D 0 0.00024 0.00052 -0.00013 0.00027 -0.00023 151 8D+1 -0.00012 -0.00007 -0.00047 0.00004 -0.00009 152 8D-1 -0.00157 0.00031 0.00001 0.00228 0.00036 153 8D+2 -0.00006 -0.00093 0.00011 0.00044 -0.00244 154 8D-2 -0.00037 -0.00038 -0.00012 0.00004 0.00036 155 8 N 1S 0.00034 -0.00025 0.00021 -0.00002 0.00101 156 2S -0.00065 0.00012 -0.00062 0.00006 -0.00231 157 3S -0.00096 0.00223 0.00037 0.00032 -0.00557 158 4PX -0.00136 0.00196 -0.00107 -0.00007 -0.00387 159 4PY 0.00155 0.00025 -0.00026 -0.00016 0.00127 160 4PZ -0.00163 0.00006 0.00089 0.00061 0.00033 161 5PX -0.00091 -0.00069 -0.00193 0.00016 -0.00581 162 5PY -0.00033 -0.00118 0.00064 0.00061 -0.01258 163 5PZ -0.00080 -0.00020 0.00271 0.00097 -0.00129 164 9 C 1S 0.00017 0.00028 -0.00012 -0.00004 0.00048 165 2S -0.00023 -0.00100 0.00030 0.00016 -0.00130 166 3S -0.00054 -0.00138 0.00075 0.00045 -0.01025 167 4PX -0.00061 -0.00102 0.00038 0.00019 -0.00216 168 4PY 0.00017 -0.00021 0.00005 -0.00022 0.00095 169 4PZ -0.00346 0.00018 0.00062 0.00173 0.00005 170 5PX -0.00031 -0.00183 0.00088 0.00059 -0.01037 171 5PY -0.00027 -0.00069 -0.00022 0.00045 -0.01140 172 5PZ -0.00119 -0.00008 0.00039 0.00171 -0.00114 173 10 C 1S -0.00005 -0.00014 0.00008 0.00001 0.00000 174 2S 0.00007 0.00053 -0.00007 -0.00003 -0.00020 175 3S -0.00013 -0.00182 -0.00108 0.00037 -0.00091 176 4PX 0.00014 0.00079 -0.00038 -0.00008 0.00031 177 4PY -0.00035 -0.00003 0.00005 -0.00002 0.00003 178 4PZ -0.00265 0.00004 -0.00037 0.00019 -0.00011 179 5PX -0.00016 0.00017 0.00023 0.00007 -0.00525 180 5PY 0.00035 0.00105 -0.00068 -0.00048 0.01025 181 5PZ -0.00089 0.00013 -0.00019 -0.00033 0.00115 182 11 C 1S -0.00005 -0.00005 0.00001 -0.00001 0.00035 183 2S 0.00008 -0.00009 0.00006 0.00006 -0.00058 184 3S -0.00005 0.00103 -0.00113 -0.00008 -0.00621 185 4PX 0.00025 0.00019 0.00000 0.00004 -0.00111 186 4PY 0.00103 0.00044 0.00006 0.00021 -0.00044 187 4PZ 0.00006 -0.00011 -0.00079 -0.00168 -0.00006 188 5PX 0.00011 0.00255 0.00085 -0.00022 -0.00143 189 5PY 0.00019 -0.00020 -0.00126 0.00011 0.00545 190 5PZ 0.00005 -0.00007 -0.00113 -0.00063 0.00071 191 12 C 1S 0.00008 0.00014 0.00004 -0.00001 -0.00002 192 2S -0.00026 0.00022 0.00005 0.00000 -0.00098 193 3S -0.00028 -0.00452 -0.00077 0.00034 0.00704 194 4PX -0.00133 -0.00053 -0.00015 0.00000 0.00027 195 4PY -0.00098 -0.00023 -0.00004 0.00004 0.00016 196 4PZ 0.00189 -0.00005 0.00027 -0.00021 0.00007 197 5PX -0.00021 -0.00284 -0.00174 0.00033 0.00634 198 5PY 0.00005 0.00151 -0.00227 -0.00063 0.00465 199 5PZ 0.00085 -0.00001 0.00118 -0.00075 0.00083 200 13 C 1S -0.00033 -0.00040 0.00000 -0.00001 0.00054 201 2S 0.00051 -0.00023 0.00007 0.00016 -0.00013 202 3S 0.00069 0.01007 -0.00015 -0.00113 -0.00605 203 4PX 0.00166 0.00115 0.00006 0.00007 -0.00210 204 4PY -0.00053 0.00097 -0.00023 -0.00001 -0.00562 205 4PZ 0.00137 0.00028 0.00144 0.00197 -0.00067 206 5PX 0.00037 -0.00031 -0.00108 0.00018 0.00945 207 5PY -0.00044 0.00372 0.00348 0.00073 -0.01354 208 5PZ 0.00069 0.00067 -0.00096 0.00182 -0.00192 209 14 H 1S -0.00016 -0.00005 -0.00004 -0.00002 0.00042 210 2S -0.00014 0.00123 0.00043 -0.00018 0.00115 211 15 H 1S 0.00000 -0.00037 0.00019 0.00000 0.00024 212 2S 0.00011 0.00027 -0.00045 0.00006 0.00112 213 16 H 1S 0.00036 -0.00005 0.00009 0.00000 0.00009 214 2S 0.00047 0.00073 -0.00008 -0.00032 0.00416 215 17 H 1S -0.00007 0.00001 0.00006 -0.00003 0.00045 216 2S -0.00007 -0.00113 0.00058 0.00027 0.00079 217 18 H 1S 0.00064 0.00092 0.00018 0.00003 -0.00162 218 2S 0.00066 -0.00630 -0.00161 -0.00018 0.01019 61 62 63 64 65 61 7D-2 0.74290 62 8D 0 0.00028 0.05714 63 8D+1 -0.00038 -0.00034 0.05928 64 8D-1 -0.00003 0.00031 0.00001 0.05948 65 8D+2 -0.00065 -0.00008 0.00043 0.00015 0.05757 66 8D-2 0.20500 0.00006 -0.00017 -0.00003 -0.00027 67 4 Ag 1S 0.00132 -0.00078 -0.00049 -0.00011 0.00192 68 2S 0.01230 -0.00245 -0.00147 -0.00027 0.00433 69 3S 0.02009 -0.01017 -0.00437 0.00117 0.01607 70 4PX -0.00040 -0.00123 -0.00086 -0.00003 0.00281 71 4PY -0.00823 0.00012 0.00013 0.00033 -0.00084 72 4PZ -0.00001 0.00054 -0.00166 0.00004 -0.00048 73 5PX -0.00360 0.00568 0.00422 -0.00003 -0.01270 74 5PY 0.01164 -0.00101 -0.00061 -0.00072 0.00008 75 5PZ 0.00015 -0.00201 0.00525 0.00039 0.00220 76 6PX 0.00078 0.00172 0.00588 0.00192 0.00021 77 6PY -0.01231 0.00188 -0.00345 -0.00177 -0.00056 78 6PZ -0.00076 0.00007 0.00117 -0.00067 0.00063 79 7D 0 -0.00149 -0.00031 -0.00031 0.00029 0.00026 80 7D+1 -0.00040 -0.00032 0.00062 -0.00055 0.00033 81 7D-1 -0.00450 -0.00015 0.00051 -0.00068 -0.00045 82 7D+2 -0.00037 -0.00062 0.00025 0.00039 -0.00303 83 7D-2 0.02926 0.00119 -0.00001 -0.00058 0.00069 84 8D 0 -0.00117 0.00054 0.00056 0.00012 -0.00067 85 8D+1 0.00000 0.00052 -0.00149 -0.00027 -0.00052 86 8D-1 -0.00060 -0.00010 0.00027 0.00010 -0.00019 87 8D+2 -0.00114 -0.00063 -0.00056 0.00017 0.00039 88 8D-2 0.00564 0.00060 -0.00010 0.00005 0.00067 89 5 Ag 1S 0.00077 -0.00047 -0.00019 0.00013 -0.00003 90 2S 0.00863 0.00175 0.00123 0.00027 -0.00637 91 3S -0.00223 0.00483 -0.00493 -0.00109 -0.00406 92 4PX -0.00115 0.00036 0.00011 -0.00009 0.00029 93 4PY 0.00228 -0.00008 -0.00015 -0.00005 0.00076 94 4PZ -0.00018 0.00003 -0.00005 0.00007 -0.00006 95 5PX 0.00412 -0.00007 0.00124 0.00014 -0.00055 96 5PY -0.00129 0.00018 -0.00052 0.00035 -0.00066 97 5PZ 0.00091 0.00012 -0.00045 0.00030 -0.00011 98 6PX 0.00057 -0.00074 0.00014 -0.00012 -0.00038 99 6PY -0.00960 -0.00170 -0.00581 -0.00146 -0.00274 100 6PZ 0.00063 -0.00029 -0.00070 0.00079 0.00009 101 7D 0 -0.00218 0.00033 0.00009 0.00002 0.00073 102 7D+1 0.00009 -0.00055 0.00140 -0.00119 0.00012 103 7D-1 -0.00035 0.00038 -0.00098 0.00018 -0.00038 104 7D+2 0.00528 -0.00030 0.00018 0.00013 -0.00126 105 7D-2 -0.00522 -0.00052 0.00020 0.00016 0.00040 106 8D 0 0.00011 0.00020 0.00015 0.00000 0.00024 107 8D+1 -0.00022 -0.00020 0.00068 -0.00051 0.00010 108 8D-1 0.00019 0.00015 -0.00043 0.00012 -0.00017 109 8D+2 0.00131 -0.00008 -0.00003 0.00006 -0.00051 110 8D-2 -0.00231 -0.00029 0.00019 -0.00001 0.00010 111 6 Ag 1S -0.00005 -0.00033 -0.00001 -0.00009 0.00018 112 2S 0.01494 0.00184 0.00013 -0.00066 0.00287 113 3S -0.00390 0.00515 -0.00255 0.00211 -0.00103 114 4PX 0.00068 0.00010 -0.00013 -0.00005 0.00087 115 4PY -0.00194 -0.00012 -0.00009 -0.00004 0.00040 116 4PZ 0.00042 0.00000 -0.00003 0.00004 0.00003 117 5PX 0.00065 -0.00034 0.00073 0.00002 -0.00130 118 5PY 0.00006 0.00039 -0.00016 0.00049 -0.00072 119 5PZ -0.00056 -0.00015 0.00012 -0.00014 -0.00009 120 6PX -0.00722 -0.00101 -0.00370 -0.00061 -0.00120 121 6PY -0.00302 0.00118 -0.00211 0.00085 -0.00076 122 6PZ 0.00049 0.00037 -0.00023 -0.00002 -0.00012 123 7D 0 0.00034 0.00019 0.00004 0.00003 -0.00018 124 7D+1 -0.00043 -0.00026 0.00031 -0.00015 -0.00009 125 7D-1 0.00056 0.00000 -0.00018 0.00048 -0.00002 126 7D+2 -0.00132 -0.00039 0.00007 0.00004 -0.00107 127 7D-2 -0.00061 -0.00082 -0.00012 0.00000 0.00025 128 8D 0 -0.00073 0.00002 0.00007 0.00005 -0.00022 129 8D+1 0.00007 -0.00006 0.00014 0.00000 0.00001 130 8D-1 -0.00002 -0.00006 0.00000 0.00013 -0.00004 131 8D+2 -0.00019 -0.00015 -0.00002 0.00000 -0.00052 132 8D-2 -0.00018 -0.00026 -0.00005 0.00006 0.00017 133 7 Ag 1S -0.00004 -0.00065 -0.00008 0.00012 -0.00025 134 2S -0.00447 0.00210 -0.00080 -0.00064 0.00741 135 3S -0.00418 0.00336 0.00468 -0.00102 0.00232 136 4PX -0.00309 -0.00009 -0.00005 0.00004 -0.00004 137 4PY 0.00055 -0.00041 -0.00001 0.00005 -0.00006 138 4PZ -0.00003 -0.00003 -0.00003 0.00010 -0.00003 139 5PX 0.00050 -0.00010 0.00044 -0.00021 0.00001 140 5PY -0.00067 -0.00038 0.00061 0.00009 -0.00096 141 5PZ 0.00010 0.00010 0.00006 0.00055 0.00006 142 6PX -0.00283 0.00214 -0.00321 -0.00002 -0.00179 143 6PY 0.00139 -0.00014 0.00243 -0.00052 0.00052 144 6PZ -0.00131 -0.00024 -0.00012 0.00156 0.00006 145 7D 0 0.00036 0.00052 0.00007 0.00031 -0.00093 146 7D+1 -0.00029 0.00013 -0.00047 -0.00001 -0.00011 147 7D-1 0.00008 0.00027 -0.00004 0.00228 0.00044 148 7D+2 -0.00176 -0.00023 0.00009 0.00036 -0.00244 149 7D-2 -0.00071 -0.00012 -0.00021 -0.00003 0.00048 150 8D 0 0.00012 0.00029 -0.00003 0.00012 -0.00014 151 8D+1 -0.00021 0.00003 -0.00014 -0.00001 -0.00003 152 8D-1 0.00003 0.00012 0.00001 0.00105 0.00014 153 8D+2 -0.00048 -0.00014 0.00003 0.00014 -0.00088 154 8D-2 -0.00135 -0.00010 -0.00007 0.00001 0.00010 155 8 N 1S 0.00194 -0.00022 0.00009 0.00001 0.00034 156 2S -0.00473 0.00026 -0.00023 0.00000 -0.00066 157 3S -0.00612 0.00104 0.00005 0.00005 -0.00159 158 4PX -0.01054 0.00122 -0.00045 -0.00012 -0.00095 159 4PY -0.00114 -0.00019 -0.00009 0.00009 -0.00134 160 4PZ -0.00019 0.00003 0.00021 0.00027 -0.00006 161 5PX -0.00293 0.00014 -0.00060 0.00000 -0.00163 162 5PY 0.00750 -0.00026 0.00018 0.00012 -0.00312 163 5PZ 0.00093 -0.00003 0.00076 0.00032 -0.00028 164 9 C 1S -0.00097 0.00010 -0.00005 -0.00002 0.00013 165 2S 0.00259 -0.00028 0.00010 0.00004 -0.00020 166 3S 0.00807 -0.00028 0.00023 0.00008 -0.00230 167 4PX 0.00274 -0.00039 0.00013 0.00003 0.00018 168 4PY 0.00210 0.00005 0.00005 -0.00013 0.00125 169 4PZ 0.00039 0.00005 0.00018 0.00037 0.00017 170 5PX 0.00720 -0.00054 0.00024 0.00013 -0.00261 171 5PY 0.00524 -0.00009 -0.00008 0.00008 -0.00279 172 5PZ 0.00078 -0.00002 0.00016 0.00049 -0.00025 173 10 C 1S 0.00058 -0.00009 0.00003 0.00001 0.00004 174 2S -0.00154 0.00022 -0.00002 -0.00001 -0.00019 175 3S -0.00354 -0.00038 -0.00034 0.00008 -0.00036 176 4PX -0.00322 0.00037 -0.00014 -0.00002 -0.00042 177 4PY -0.00002 0.00015 0.00002 -0.00001 0.00011 178 4PZ 0.00009 0.00000 -0.00010 -0.00007 -0.00002 179 5PX 0.00202 0.00004 0.00006 0.00001 -0.00150 180 5PY -0.00597 0.00023 -0.00019 -0.00009 0.00259 181 5PZ -0.00076 0.00001 -0.00008 -0.00017 0.00028 182 11 C 1S 0.00005 0.00002 -0.00001 -0.00001 0.00006 183 2S -0.00025 -0.00008 0.00003 0.00003 -0.00014 184 3S -0.00021 0.00033 -0.00031 -0.00002 -0.00176 185 4PX -0.00022 -0.00003 0.00001 0.00003 -0.00023 186 4PY -0.00028 -0.00006 0.00002 0.00011 -0.00034 187 4PZ -0.00014 -0.00006 -0.00025 -0.00050 -0.00007 188 5PX 0.00281 0.00069 0.00024 -0.00006 -0.00037 189 5PY -0.00607 0.00000 -0.00036 0.00005 0.00138 190 5PZ -0.00079 -0.00001 -0.00032 -0.00016 0.00018 191 12 C 1S 0.00024 -0.00001 0.00001 0.00003 -0.00026 192 2S -0.00003 0.00015 0.00001 -0.00005 0.00016 193 3S -0.00959 -0.00121 -0.00024 0.00006 0.00236 194 4PX -0.00152 -0.00009 -0.00006 -0.00009 0.00089 195 4PY 0.00014 0.00033 -0.00002 -0.00004 0.00008 196 4PZ -0.00005 0.00005 0.00000 -0.00007 0.00000 197 5PX -0.00872 -0.00072 -0.00051 0.00009 0.00184 198 5PY -0.00527 0.00047 -0.00065 -0.00016 0.00107 199 5PZ -0.00085 0.00001 0.00032 -0.00019 0.00019 200 13 C 1S -0.00003 -0.00002 -0.00003 -0.00002 0.00023 201 2S -0.00019 -0.00025 0.00006 0.00008 -0.00024 202 3S 0.00054 0.00263 -0.00001 -0.00025 -0.00244 203 4PX -0.00009 0.00019 0.00003 0.00016 -0.00188 204 4PY -0.00165 0.00064 -0.00004 -0.00009 -0.00074 205 4PZ -0.00012 0.00016 0.00030 0.00052 -0.00007 206 5PX -0.01529 -0.00013 -0.00031 0.00009 0.00242 207 5PY 0.00501 0.00115 0.00100 0.00018 -0.00347 208 5PZ 0.00078 0.00021 -0.00034 0.00046 -0.00050 209 14 H 1S -0.00033 0.00002 -0.00002 -0.00001 0.00011 210 2S 0.00099 0.00036 0.00011 -0.00007 0.00035 211 15 H 1S 0.00121 -0.00024 0.00006 0.00003 -0.00013 212 2S 0.00188 -0.00006 -0.00012 0.00004 0.00013 213 16 H 1S 0.00061 -0.00011 0.00003 0.00001 0.00011 214 2S -0.00023 0.00003 -0.00001 -0.00007 0.00115 215 17 H 1S 0.00055 0.00017 0.00001 -0.00002 0.00007 216 2S 0.00237 -0.00023 0.00017 0.00007 0.00018 217 18 H 1S 0.00044 0.00022 0.00008 0.00003 -0.00045 218 2S 0.00366 -0.00187 -0.00043 -0.00003 0.00292 66 67 68 69 70 66 8D-2 0.05663 67 4 Ag 1S 0.00016 0.98816 68 2S 0.00435 -0.01180 0.17061 69 3S 0.00560 0.00252 0.04567 0.04261 70 4PX -0.00002 0.00000 0.00879 0.00566 1.00097 71 4PY -0.00177 0.00105 0.01830 0.01076 -0.00027 72 4PZ -0.00003 -0.00010 -0.00306 -0.00136 -0.00022 73 5PX -0.00104 0.00273 -0.01346 -0.00783 -0.00395 74 5PY 0.00311 0.00768 -0.01432 -0.01174 0.00189 75 5PZ 0.00006 -0.00100 0.00377 0.00193 0.00064 76 6PX 0.00010 0.00117 0.00405 -0.00082 0.00231 77 6PY -0.00327 -0.00180 0.00256 -0.00563 -0.00167 78 6PZ -0.00020 0.00041 -0.00260 0.00028 -0.00035 79 7D 0 -0.00102 -0.00124 0.02551 0.09143 0.00029 80 7D+1 0.00027 -0.00018 0.00433 0.01322 -0.00015 81 7D-1 -0.00043 -0.00009 0.00454 0.01774 0.00008 82 7D+2 -0.00196 0.00009 -0.00127 0.00310 -0.00081 83 7D-2 0.00553 -0.00043 -0.00018 0.02052 0.00028 84 8D 0 -0.00050 0.00249 0.00485 0.02363 -0.00044 85 8D+1 0.00011 0.00030 0.00099 0.00356 -0.00025 86 8D-1 0.00006 0.00044 0.00091 0.00483 0.00002 87 8D+2 -0.00082 0.00063 -0.00110 0.00073 0.00059 88 8D-2 0.00085 -0.00026 -0.00007 0.00565 -0.00001 89 5 Ag 1S -0.00028 0.00103 0.00179 -0.00098 -0.00018 90 2S 0.00391 0.00102 0.10920 0.01003 -0.00692 91 3S 0.00004 -0.00161 0.02164 -0.01509 0.00059 92 4PX 0.00008 0.00018 0.00998 0.00063 -0.00008 93 4PY 0.00034 -0.00026 -0.01193 0.00004 -0.00242 94 4PZ -0.00002 0.00002 0.00056 0.00012 0.00017 95 5PX 0.00089 -0.00074 -0.00791 0.00140 -0.00108 96 5PY -0.00012 0.00587 0.02193 -0.00031 0.00467 97 5PZ 0.00020 -0.00049 -0.00120 -0.00026 -0.00041 98 6PX 0.00019 0.00073 0.00231 0.00391 -0.00095 99 6PY -0.00271 -0.00457 0.00012 -0.00527 -0.00396 100 6PZ 0.00016 0.00023 0.00151 0.00106 0.00068 101 7D 0 -0.00059 0.00043 -0.01104 -0.04907 0.00486 102 7D+1 -0.00041 -0.00005 0.00260 0.01552 -0.00050 103 7D-1 0.00024 -0.00020 -0.00404 -0.00516 0.00184 104 7D+2 0.00122 -0.00064 -0.02691 -0.05094 0.01342 105 7D-2 -0.00185 0.00152 -0.01500 -0.04896 0.00626 106 8D 0 0.00000 -0.00094 -0.00385 -0.01310 0.00093 107 8D+1 -0.00018 0.00019 0.00060 0.00443 -0.00007 108 8D-1 0.00014 -0.00031 -0.00112 -0.00117 0.00033 109 8D+2 0.00030 -0.00144 -0.00702 -0.01391 0.00255 110 8D-2 -0.00077 -0.00192 -0.00258 -0.01305 0.00115 111 6 Ag 1S 0.00011 0.00146 -0.00039 0.00299 -0.00019 112 2S 0.00467 -0.00039 -0.01805 -0.00652 -0.01030 113 3S -0.00107 0.00299 -0.00653 0.00142 -0.00198 114 4PX -0.00018 -0.00019 -0.01030 -0.00199 0.00089 115 4PY -0.00023 0.00036 -0.00812 0.00303 0.00068 116 4PZ 0.00001 -0.00004 -0.00026 -0.00056 -0.00011 117 5PX 0.00030 0.00075 0.01868 0.00524 -0.00134 118 5PY 0.00007 0.00239 0.01558 0.00245 -0.00016 119 5PZ -0.00013 -0.00007 0.00064 0.00052 0.00013 120 6PX -0.00204 -0.00295 0.00059 -0.00301 -0.00317 121 6PY -0.00088 -0.00034 0.00432 0.00150 -0.00065 122 6PZ 0.00015 -0.00018 -0.00098 -0.00094 -0.00033 123 7D 0 -0.00008 -0.00045 0.00411 0.01211 -0.00034 124 7D+1 -0.00005 0.00046 0.00379 -0.01609 -0.00026 125 7D-1 -0.00002 -0.00001 0.00170 0.00318 -0.00009 126 7D+2 0.00010 0.00113 0.01891 0.00756 -0.00066 127 7D-2 -0.00031 -0.00013 -0.00907 -0.00714 0.00321 128 8D 0 -0.00025 -0.00050 0.00225 0.00352 0.00012 129 8D+1 0.00003 0.00009 0.00106 -0.00470 -0.00007 130 8D-1 -0.00004 -0.00010 0.00079 0.00094 0.00002 131 8D+2 0.00009 -0.00016 0.00680 0.00264 -0.00023 132 8D-2 -0.00009 -0.00017 -0.00312 -0.00198 0.00085 133 7 Ag 1S -0.00002 0.00119 -0.00130 0.00244 -0.00012 134 2S -0.00124 -0.00143 -0.08092 -0.01223 0.00098 135 3S -0.00109 0.00293 -0.01419 -0.00081 0.00071 136 4PX -0.00087 0.00016 0.00074 0.00052 0.00062 137 4PY 0.00015 0.00020 -0.00004 0.00080 -0.00126 138 4PZ -0.00002 0.00003 0.00067 -0.00083 -0.00005 139 5PX 0.00024 0.00059 0.00008 0.00003 -0.00109 140 5PY -0.00015 0.00108 0.00723 0.00312 0.00247 141 5PZ 0.00004 0.00004 -0.00086 0.00096 0.00016 142 6PX -0.00078 -0.00055 0.00155 -0.00334 -0.00306 143 6PY 0.00045 0.00131 0.00699 0.00297 0.00182 144 6PZ -0.00037 -0.00002 0.00123 -0.00001 -0.00021 145 7D 0 0.00038 -0.00119 0.00111 0.01733 0.00092 146 7D+1 -0.00012 0.00004 0.00038 0.00830 0.00015 147 7D-1 -0.00004 -0.00007 -0.00162 0.00688 -0.00046 148 7D+2 -0.00036 0.00012 0.00853 -0.00387 0.00306 149 7D-2 -0.00135 0.00005 -0.01493 0.00389 -0.00068 150 8D 0 0.00010 -0.00033 0.00184 0.00515 0.00010 151 8D+1 -0.00007 0.00001 -0.00013 0.00256 0.00013 152 8D-1 -0.00001 -0.00009 -0.00066 0.00212 -0.00005 153 8D+2 -0.00010 0.00018 0.00287 -0.00103 0.00087 154 8D-2 -0.00070 -0.00011 -0.00467 0.00107 0.00018 155 8 N 1S 0.00085 -0.00013 -0.00096 0.00184 0.00074 156 2S -0.00187 0.00028 0.00197 -0.00348 -0.00177 157 3S -0.00234 -0.00050 0.00503 -0.00463 -0.00279 158 4PX -0.00394 0.00010 0.00258 -0.00871 -0.00385 159 4PY -0.00052 0.00011 -0.00044 -0.00871 -0.00004 160 4PZ -0.00009 0.00004 0.00001 -0.00435 -0.00002 161 5PX -0.00129 0.00083 0.00230 -0.00516 -0.00336 162 5PY 0.00212 0.00003 0.00199 0.00069 -0.00006 163 5PZ 0.00026 0.00001 0.00025 -0.00136 -0.00002 164 9 C 1S -0.00035 -0.00004 -0.00112 -0.00186 -0.00012 165 2S 0.00081 0.00004 0.00264 0.00419 0.00029 166 3S 0.00242 0.00020 0.00971 0.00573 -0.00018 167 4PX 0.00139 0.00013 0.00392 -0.00170 0.00035 168 4PY 0.00053 -0.00019 -0.00379 0.01056 0.00094 169 4PZ 0.00008 0.00002 -0.00012 -0.00059 0.00014 170 5PX 0.00206 0.00047 0.00215 0.00108 0.00004 171 5PY 0.00146 0.00048 -0.00644 -0.00095 -0.00059 172 5PZ 0.00021 0.00002 -0.00053 -0.00077 -0.00006 173 10 C 1S 0.00032 0.00011 0.00046 -0.00101 0.00015 174 2S -0.00066 -0.00019 -0.00074 0.00042 -0.00039 175 3S -0.00132 0.00052 -0.00232 0.00032 -0.00076 176 4PX -0.00143 -0.00001 -0.00175 0.00278 -0.00083 177 4PY -0.00014 -0.00004 -0.00017 0.00175 -0.00001 178 4PZ -0.00001 0.00001 0.00006 -0.00024 0.00000 179 5PX 0.00051 0.00028 -0.00021 -0.00177 -0.00058 180 5PY -0.00168 -0.00026 0.00019 0.00019 0.00056 181 5PZ -0.00022 0.00000 0.00011 0.00010 0.00007 182 11 C 1S 0.00005 0.00004 -0.00013 -0.00104 0.00008 183 2S -0.00010 -0.00009 0.00032 0.00141 -0.00015 184 3S -0.00011 0.00040 0.00222 0.00004 -0.00135 185 4PX -0.00006 -0.00008 0.00028 0.00214 -0.00020 186 4PY -0.00013 -0.00005 -0.00115 0.00366 -0.00013 187 4PZ -0.00005 -0.00001 -0.00050 0.00105 -0.00003 188 5PX 0.00085 -0.00040 0.00005 0.00063 0.00020 189 5PY -0.00181 0.00005 -0.00151 0.00168 -0.00015 190 5PZ -0.00024 -0.00002 -0.00046 0.00034 -0.00003 191 12 C 1S 0.00010 0.00010 -0.00026 -0.00113 0.00008 192 2S -0.00006 -0.00025 0.00086 0.00130 -0.00021 193 3S -0.00275 0.00104 0.00302 -0.00126 -0.00029 194 4PX -0.00030 0.00021 0.00189 -0.00486 -0.00053 195 4PY -0.00009 -0.00007 0.00007 -0.00124 0.00004 196 4PZ -0.00003 -0.00001 0.00004 0.00071 0.00003 197 5PX -0.00255 0.00065 0.00122 0.00015 -0.00047 198 5PY -0.00159 0.00022 0.00113 -0.00075 -0.00050 199 5PZ -0.00025 0.00005 0.00023 0.00039 -0.00006 200 13 C 1S -0.00012 0.00002 0.00070 -0.00078 0.00005 201 2S 0.00017 0.00013 -0.00171 -0.00077 -0.00015 202 3S 0.00037 -0.00075 -0.00624 -0.00427 -0.00125 203 4PX -0.00017 -0.00011 -0.00195 0.00199 -0.00014 204 4PY -0.00050 -0.00012 -0.00045 0.00736 -0.00142 205 4PZ -0.00005 0.00001 0.00035 0.00050 -0.00017 206 5PX -0.00427 0.00071 -0.00234 -0.00167 -0.00014 207 5PY 0.00152 -0.00090 -0.00413 -0.00024 -0.00031 208 5PZ 0.00023 -0.00015 -0.00032 0.00007 -0.00003 209 14 H 1S -0.00013 0.00003 -0.00015 -0.00066 -0.00001 210 2S 0.00026 -0.00016 -0.00050 -0.00049 0.00025 211 15 H 1S 0.00061 0.00008 0.00126 -0.00321 0.00034 212 2S 0.00078 0.00011 -0.00588 -0.00441 0.00056 213 16 H 1S 0.00029 -0.00005 -0.00035 -0.00045 0.00024 214 2S 0.00010 -0.00009 -0.00050 -0.00015 0.00068 215 17 H 1S 0.00006 -0.00015 -0.00026 0.00096 0.00030 216 2S 0.00066 -0.00008 -0.00106 0.00126 0.00072 217 18 H 1S 0.00022 -0.00015 -0.00135 0.00483 0.00012 218 2S 0.00109 0.00043 0.00313 0.00708 0.00132 71 72 73 74 75 71 4PY 1.00072 72 4PZ -0.00025 0.99823 73 5PX 0.00109 0.00062 0.01265 74 5PY -0.00255 0.00050 -0.00272 0.00937 75 5PZ 0.00069 0.00503 -0.00060 -0.00050 0.00206 76 6PX -0.00094 -0.00034 0.00273 -0.00222 0.00053 77 6PY -0.00097 0.00016 -0.00129 0.00251 -0.00036 78 6PZ -0.00010 -0.00153 0.00012 0.00001 0.00027 79 7D 0 0.00006 -0.00018 -0.00951 -0.02406 0.00314 80 7D+1 0.00012 0.00065 -0.00663 -0.00041 -0.00221 81 7D-1 -0.00011 -0.00018 -0.00090 -0.00452 0.00642 82 7D+2 0.00029 -0.00005 0.01852 -0.02379 -0.00084 83 7D-2 0.00166 0.00006 0.02389 -0.00538 0.00032 84 8D 0 -0.00066 0.00023 -0.00216 -0.00619 0.00085 85 8D+1 0.00000 0.00010 -0.00178 -0.00008 -0.00080 86 8D-1 -0.00017 -0.00081 -0.00024 -0.00119 0.00151 87 8D+2 0.00009 -0.00005 0.00494 -0.00635 -0.00024 88 8D-2 0.00033 0.00002 0.00661 -0.00167 0.00007 89 5 Ag 1S 0.00044 -0.00002 0.00408 -0.00373 0.00010 90 2S 0.01737 -0.00140 0.01518 -0.01989 0.00137 91 3S 0.00233 -0.00006 0.00059 0.00072 -0.00085 92 4PX 0.00076 -0.00009 -0.00114 -0.00004 0.00015 93 4PY 0.00101 0.00005 0.00516 -0.00380 -0.00007 94 4PZ -0.00012 -0.00034 -0.00032 0.00023 -0.00002 95 5PX -0.00016 0.00003 0.00138 -0.00004 -0.00003 96 5PY -0.00369 -0.00006 -0.00535 0.00376 0.00016 97 5PZ 0.00030 0.00000 0.00035 -0.00019 -0.00011 98 6PX 0.00076 0.00002 0.00128 -0.00143 0.00019 99 6PY 0.00018 0.00046 -0.00087 0.00441 -0.00102 100 6PZ 0.00008 0.00044 -0.00016 -0.00045 -0.00034 101 7D 0 -0.00854 0.00192 -0.01374 0.02030 -0.00480 102 7D+1 0.00189 0.00447 0.00127 -0.00671 -0.00977 103 7D-1 -0.00236 -0.00834 -0.00482 0.00557 0.02093 104 7D+2 -0.00428 0.00106 -0.02132 0.01792 -0.00335 105 7D-2 -0.01785 0.00156 -0.01120 0.04190 -0.00388 106 8D 0 -0.00167 0.00040 -0.00403 0.00568 -0.00131 107 8D+1 0.00037 0.00108 0.00036 -0.00190 -0.00277 108 8D-1 -0.00043 -0.00187 -0.00137 0.00151 0.00580 109 8D+2 -0.00041 0.00021 -0.00567 0.00482 -0.00092 110 8D-2 -0.00321 0.00026 -0.00322 0.01150 -0.00103 111 6 Ag 1S -0.00036 0.00004 0.00075 -0.00239 0.00007 112 2S 0.00812 0.00027 0.01868 -0.01558 -0.00066 113 3S -0.00304 0.00057 0.00524 -0.00245 -0.00053 114 4PX -0.00068 0.00010 -0.00134 0.00016 -0.00013 115 4PY -0.00135 0.00010 -0.00155 -0.00031 0.00009 116 4PZ 0.00010 -0.00011 0.00029 -0.00008 0.00032 117 5PX 0.00155 -0.00029 0.00275 -0.00135 0.00040 118 5PY -0.00031 -0.00008 0.00135 -0.00016 0.00002 119 5PZ 0.00009 0.00032 -0.00040 0.00002 -0.00062 120 6PX 0.00133 0.00025 0.00124 0.00084 -0.00071 121 6PY -0.00014 0.00018 0.00017 0.00010 -0.00030 122 6PZ 0.00013 0.00001 0.00032 -0.00005 0.00002 123 7D 0 0.00044 0.00010 0.00178 0.00065 0.00022 124 7D+1 0.00005 -0.00015 0.00175 0.00175 0.00030 125 7D-1 -0.00018 -0.00084 -0.00031 0.00037 -0.00151 126 7D+2 -0.00153 0.00007 0.00109 0.00271 0.00016 127 7D-2 -0.00145 0.00001 -0.00229 0.00264 0.00002 128 8D 0 0.00039 -0.00003 0.00018 0.00018 0.00011 129 8D+1 0.00002 0.00001 0.00057 0.00050 0.00002 130 8D-1 0.00005 -0.00010 -0.00018 0.00007 -0.00054 131 8D+2 0.00005 -0.00002 0.00024 0.00048 0.00008 132 8D-2 -0.00031 -0.00001 -0.00073 0.00074 0.00001 133 7 Ag 1S -0.00017 0.00003 -0.00050 -0.00114 0.00005 134 2S -0.00089 0.00066 -0.00331 -0.00477 -0.00079 135 3S -0.00129 -0.00084 -0.00187 -0.00200 0.00104 136 4PX -0.00098 0.00004 -0.00094 0.00194 -0.00014 137 4PY -0.00034 0.00011 0.00245 0.00067 -0.00022 138 4PZ -0.00009 -0.00011 0.00029 0.00050 0.00028 139 5PX 0.00199 -0.00026 0.00259 -0.00344 0.00026 140 5PY 0.00091 -0.00057 -0.00406 -0.00046 0.00059 141 5PZ 0.00021 0.00028 -0.00027 -0.00053 -0.00049 142 6PX 0.00100 0.00023 0.00278 -0.00006 -0.00061 143 6PY -0.00033 -0.00043 -0.00154 -0.00033 0.00067 144 6PZ 0.00006 0.00002 0.00002 0.00016 0.00006 145 7D 0 0.00132 -0.00033 -0.00121 -0.00165 0.00063 146 7D+1 -0.00044 -0.00038 -0.00231 -0.00045 0.00068 147 7D-1 -0.00034 -0.00061 0.00024 -0.00143 0.00091 148 7D+2 -0.00032 -0.00030 -0.00405 0.00214 0.00034 149 7D-2 -0.00194 0.00042 -0.00066 0.00006 -0.00056 150 8D 0 0.00012 0.00000 -0.00034 -0.00039 0.00015 151 8D+1 -0.00009 -0.00003 -0.00073 -0.00017 0.00012 152 8D-1 0.00004 -0.00004 0.00002 -0.00049 0.00014 153 8D+2 -0.00040 -0.00003 -0.00130 0.00072 0.00009 154 8D-2 -0.00023 0.00001 -0.00030 0.00007 -0.00013 155 8 N 1S -0.00030 -0.00002 -0.00157 0.00019 0.00008 156 2S 0.00074 0.00005 0.00379 -0.00045 -0.00020 157 3S 0.00134 0.00002 0.00661 -0.00117 -0.00028 158 4PX 0.00134 0.00013 0.00916 -0.00003 -0.00050 159 4PY 0.00001 0.00001 0.00111 0.00032 -0.00019 160 4PZ -0.00002 -0.00006 0.00040 0.00058 0.00017 161 5PX 0.00101 0.00017 0.00673 -0.00049 -0.00037 162 5PY -0.00016 0.00005 0.00009 0.00061 -0.00009 163 5PZ -0.00001 -0.00001 0.00016 0.00030 0.00013 164 9 C 1S 0.00000 0.00002 0.00051 0.00009 -0.00006 165 2S 0.00005 -0.00004 -0.00097 -0.00031 0.00012 166 3S -0.00002 -0.00003 -0.00056 0.00011 0.00018 167 4PX 0.00002 -0.00006 -0.00094 0.00054 0.00017 168 4PY -0.00050 0.00003 -0.00307 -0.00055 0.00015 169 4PZ -0.00010 -0.00004 -0.00031 0.00034 -0.00011 170 5PX 0.00020 -0.00001 -0.00006 0.00030 -0.00004 171 5PY -0.00045 0.00014 0.00100 0.00029 -0.00020 172 5PZ -0.00004 -0.00004 0.00014 0.00019 -0.00004 173 10 C 1S -0.00006 -0.00001 -0.00032 0.00005 0.00004 174 2S 0.00012 0.00002 0.00086 -0.00007 -0.00008 175 3S 0.00038 0.00007 0.00152 -0.00031 -0.00016 176 4PX 0.00024 0.00005 0.00168 -0.00092 -0.00014 177 4PY 0.00001 0.00000 -0.00021 0.00016 0.00000 178 4PZ 0.00000 0.00003 -0.00003 0.00011 -0.00026 179 5PX 0.00042 0.00002 0.00160 -0.00022 -0.00013 180 5PY -0.00001 -0.00002 -0.00103 -0.00004 0.00008 181 5PZ -0.00001 0.00003 -0.00016 -0.00001 -0.00012 182 11 C 1S -0.00005 0.00000 -0.00010 0.00009 0.00002 183 2S 0.00012 0.00000 0.00022 -0.00019 -0.00001 184 3S 0.00057 0.00005 0.00229 -0.00069 -0.00011 185 4PX 0.00011 0.00000 0.00043 -0.00011 -0.00005 186 4PY 0.00001 0.00001 0.00023 -0.00098 0.00002 187 4PZ 0.00002 0.00007 -0.00004 -0.00031 -0.00015 188 5PX -0.00013 -0.00001 -0.00045 0.00004 0.00002 189 5PY -0.00016 0.00005 -0.00009 -0.00032 0.00001 190 5PZ 0.00000 0.00003 -0.00001 -0.00011 -0.00006 191 12 C 1S -0.00005 0.00000 -0.00025 -0.00011 0.00003 192 2S 0.00012 -0.00001 0.00065 0.00015 -0.00006 193 3S 0.00023 -0.00002 0.00065 0.00048 0.00000 194 4PX 0.00016 0.00000 0.00103 0.00119 -0.00007 195 4PY 0.00001 -0.00001 0.00005 0.00027 0.00000 196 4PZ 0.00000 0.00000 -0.00015 -0.00016 0.00011 197 5PX 0.00006 0.00004 0.00066 0.00000 -0.00001 198 5PY 0.00029 0.00004 0.00060 -0.00021 -0.00006 199 5PZ 0.00003 0.00002 0.00001 -0.00013 0.00006 200 13 C 1S -0.00003 -0.00001 0.00025 0.00027 -0.00002 201 2S 0.00002 0.00002 -0.00017 -0.00031 0.00003 202 3S 0.00071 0.00006 0.00265 -0.00164 -0.00021 203 4PX 0.00012 0.00002 0.00024 -0.00153 0.00003 204 4PY 0.00050 0.00007 0.00202 -0.00135 -0.00002 205 4PZ 0.00005 -0.00006 0.00020 -0.00009 0.00026 206 5PX -0.00005 0.00004 0.00026 -0.00024 -0.00002 207 5PY -0.00015 0.00002 0.00141 -0.00042 -0.00012 208 5PZ 0.00000 -0.00007 0.00011 -0.00004 0.00005 209 14 H 1S -0.00001 0.00000 -0.00004 0.00004 0.00000 210 2S -0.00019 0.00000 -0.00055 0.00023 0.00001 211 15 H 1S -0.00010 -0.00003 -0.00046 0.00049 0.00005 212 2S -0.00061 0.00006 -0.00099 0.00067 -0.00007 213 16 H 1S -0.00012 -0.00001 -0.00043 0.00014 0.00003 214 2S -0.00019 -0.00001 -0.00127 0.00015 0.00006 215 17 H 1S -0.00009 -0.00001 -0.00043 0.00005 0.00001 216 2S -0.00038 -0.00002 -0.00127 0.00025 0.00007 217 18 H 1S -0.00005 0.00001 -0.00076 -0.00074 0.00009 218 2S -0.00044 -0.00005 -0.00381 0.00023 0.00032 76 77 78 79 80 76 6PX 0.00761 77 6PY -0.00314 0.00460 78 6PZ -0.00053 -0.00003 0.00085 79 7D 0 -0.01820 -0.02590 0.00164 0.75468 80 7D+1 -0.02484 0.01155 0.01383 0.00006 0.75481 81 7D-1 0.00806 -0.01131 0.01608 0.00007 0.00033 82 7D+2 0.03202 -0.02359 -0.00127 -0.00058 0.00078 83 7D-2 0.02287 -0.00887 0.00097 -0.00084 0.00056 84 8D 0 -0.00494 -0.00711 0.00046 0.20711 -0.00075 85 8D+1 -0.00710 0.00334 0.00385 -0.00055 0.21059 86 8D-1 0.00228 -0.00322 0.00448 -0.00058 0.00012 87 8D+2 0.00869 -0.00651 -0.00031 0.00020 0.00088 88 8D-2 0.00641 -0.00242 0.00028 -0.00010 0.00038 89 5 Ag 1S -0.00242 0.00242 0.00009 0.00030 -0.00011 90 2S 0.00541 0.00220 -0.00173 -0.01064 0.00230 91 3S -0.00021 0.00547 -0.00101 -0.04934 0.01072 92 4PX -0.00014 0.00066 -0.00017 -0.00463 0.00019 93 4PY -0.00417 0.00115 0.00048 0.00887 -0.00261 94 4PZ 0.00064 -0.00030 0.00048 -0.00202 -0.00456 95 5PX 0.00197 -0.00192 0.00026 0.01008 -0.00213 96 5PY -0.00152 0.00285 -0.00055 -0.02383 0.00588 97 5PZ -0.00072 0.00031 -0.00034 0.00488 0.01295 98 6PX -0.00070 -0.00016 0.00014 0.01017 0.00267 99 6PY -0.00538 0.00301 0.00025 -0.00366 0.01878 100 6PZ 0.00064 -0.00032 -0.00041 -0.00138 -0.00309 101 7D 0 0.00193 0.01043 -0.00157 -0.01267 0.00302 102 7D+1 0.00474 -0.00532 -0.00509 0.00324 0.00061 103 7D-1 -0.00365 0.00523 0.00332 -0.00533 -0.01546 104 7D+2 0.00694 0.00873 -0.00190 -0.00320 0.00380 105 7D-2 -0.01630 0.00456 0.00038 -0.00877 0.00168 106 8D 0 0.00051 0.00267 -0.00040 -0.00067 0.00000 107 8D+1 0.00138 -0.00155 -0.00134 0.00048 -0.00026 108 8D-1 -0.00112 0.00147 0.00093 -0.00039 -0.00054 109 8D+2 0.00185 0.00243 -0.00053 0.00038 0.00083 110 8D-2 -0.00433 0.00115 0.00009 -0.00120 0.00027 111 6 Ag 1S -0.00295 0.00034 0.00019 -0.00045 -0.00047 112 2S 0.00059 -0.00432 0.00098 0.00412 -0.00380 113 3S -0.00302 -0.00150 0.00094 0.01207 0.01612 114 4PX -0.00317 0.00064 0.00033 -0.00034 0.00026 115 4PY -0.00133 -0.00014 0.00013 -0.00044 0.00005 116 4PZ -0.00025 0.00018 0.00001 -0.00010 -0.00015 117 5PX 0.00124 -0.00017 -0.00032 0.00178 -0.00175 118 5PY -0.00083 0.00010 -0.00005 -0.00065 0.00175 119 5PZ 0.00070 -0.00030 0.00002 -0.00022 0.00030 120 6PX -0.00161 0.00131 0.00023 -0.00518 0.01105 121 6PY -0.00131 0.00033 0.00014 0.00119 0.00920 122 6PZ -0.00023 0.00014 0.00026 0.00089 0.00073 123 7D 0 -0.00517 -0.00121 -0.00089 0.00000 0.00015 124 7D+1 -0.01095 0.00912 0.00073 -0.00014 -0.00196 125 7D-1 -0.00218 -0.00087 -0.00499 -0.00076 -0.00023 126 7D+2 0.00352 -0.00202 0.00051 -0.00262 0.00002 127 7D-2 -0.00520 0.00218 -0.00094 0.00011 0.00030 128 8D 0 -0.00134 -0.00027 -0.00030 0.00045 -0.00010 129 8D+1 -0.00315 0.00262 0.00019 -0.00006 -0.00047 130 8D-1 -0.00056 -0.00025 -0.00137 -0.00038 0.00003 131 8D+2 0.00114 -0.00052 0.00010 -0.00094 0.00003 132 8D-2 -0.00153 0.00056 -0.00025 0.00032 0.00006 133 7 Ag 1S -0.00048 -0.00044 0.00009 -0.00110 -0.00004 134 2S -0.00386 -0.00507 0.00158 0.00091 0.00049 135 3S 0.00029 -0.00203 0.00015 0.01524 -0.00810 136 4PX -0.00211 0.00118 0.00013 -0.00082 0.00013 137 4PY 0.00045 0.00001 -0.00001 -0.00139 -0.00058 138 4PZ -0.00021 0.00042 0.00002 -0.00032 0.00039 139 5PX 0.00038 -0.00037 0.00012 0.00134 -0.00221 140 5PY 0.00017 -0.00042 -0.00018 0.00187 -0.00033 141 5PZ 0.00047 -0.00061 0.00008 0.00060 -0.00073 142 6PX -0.00260 0.00139 0.00021 0.00789 0.01525 143 6PY 0.00097 -0.00043 -0.00032 0.00312 -0.00749 144 6PZ 0.00000 0.00020 -0.00003 -0.00098 0.00067 145 7D 0 -0.00370 -0.00456 -0.00125 0.00098 0.00047 146 7D+1 0.01275 -0.00707 -0.00080 -0.00047 0.00075 147 7D-1 -0.00212 -0.00278 0.00005 -0.00081 0.00150 148 7D+2 -0.00372 0.00229 0.00046 0.00031 0.00095 149 7D-2 0.00723 -0.00302 0.00048 -0.00034 -0.00043 150 8D 0 -0.00101 -0.00118 -0.00037 0.00019 0.00026 151 8D+1 0.00366 -0.00208 -0.00023 -0.00005 0.00031 152 8D-1 -0.00057 -0.00087 0.00002 0.00003 0.00015 153 8D+2 -0.00119 0.00075 0.00012 -0.00019 0.00009 154 8D-2 0.00205 -0.00088 0.00015 0.00008 -0.00005 155 8 N 1S -0.00242 0.00166 0.00021 0.00023 0.00028 156 2S 0.00421 -0.00258 -0.00034 -0.00075 -0.00064 157 3S 0.00692 -0.00432 -0.00061 0.00084 -0.00137 158 4PX 0.01193 -0.00707 -0.00117 -0.00102 -0.00126 159 4PY -0.01088 0.00991 0.00085 0.00004 -0.00002 160 4PZ 0.00090 0.00099 0.00166 -0.00007 0.00022 161 5PX 0.00713 -0.00419 -0.00064 -0.00362 -0.00154 162 5PY 0.00368 -0.00281 -0.00052 0.00000 -0.00028 163 5PZ 0.00154 -0.00053 0.00058 0.00006 -0.00006 164 9 C 1S -0.00148 0.00104 0.00008 -0.00008 -0.00005 165 2S 0.00208 -0.00197 -0.00015 -0.00005 -0.00004 166 3S 0.00559 -0.00432 -0.00067 0.00195 0.00076 167 4PX 0.00511 0.00024 -0.00068 0.00026 0.00011 168 4PY 0.00037 -0.00495 -0.00021 -0.00008 0.00023 169 4PZ 0.00256 -0.00174 0.00205 -0.00009 0.00040 170 5PX 0.00326 -0.00224 -0.00042 -0.00328 -0.00173 171 5PY 0.00235 -0.00253 -0.00025 -0.00083 0.00026 172 5PZ 0.00116 -0.00073 0.00064 -0.00023 -0.00086 173 10 C 1S 0.00045 -0.00019 -0.00013 0.00009 0.00006 174 2S -0.00057 0.00028 0.00017 0.00011 -0.00013 175 3S 0.00117 -0.00156 -0.00005 -0.00234 -0.00056 176 4PX -0.00140 -0.00269 0.00030 -0.00031 -0.00029 177 4PY 0.00505 -0.00329 -0.00043 -0.00007 -0.00003 178 4PZ 0.00209 -0.00140 0.00119 0.00002 -0.00009 179 5PX 0.00105 -0.00028 -0.00005 -0.00341 -0.00166 180 5PY -0.00199 0.00154 0.00018 0.00027 0.00076 181 5PZ 0.00017 -0.00016 0.00045 0.00004 0.00048 182 11 C 1S 0.00115 -0.00124 -0.00024 0.00004 0.00004 183 2S -0.00183 0.00215 0.00036 0.00005 -0.00012 184 3S -0.00040 0.00154 0.00015 -0.00154 -0.00013 185 4PX -0.00363 0.00418 0.00062 -0.00007 -0.00009 186 4PY -0.01019 0.00567 0.00106 -0.00016 -0.00006 187 4PZ -0.00142 0.00059 -0.00007 0.00006 -0.00023 188 5PX -0.00076 0.00034 0.00005 0.00119 0.00006 189 5PY -0.00200 0.00053 0.00025 0.00171 0.00187 190 5PZ -0.00034 0.00004 -0.00008 0.00024 -0.00018 191 12 C 1S -0.00037 0.00033 -0.00006 0.00004 0.00003 192 2S 0.00174 -0.00132 -0.00006 0.00016 -0.00005 193 3S 0.00264 -0.00079 -0.00017 -0.00167 -0.00041 194 4PX 0.01239 -0.00838 -0.00105 -0.00009 -0.00017 195 4PY 0.00829 -0.00669 -0.00095 0.00001 -0.00002 196 4PZ 0.00013 -0.00022 -0.00123 0.00000 0.00006 197 5PX 0.00172 -0.00111 -0.00009 -0.00006 0.00131 198 5PY -0.00084 0.00095 0.00012 -0.00114 0.00055 199 5PZ -0.00056 0.00037 -0.00046 -0.00014 0.00034 200 13 C 1S 0.00330 -0.00239 -0.00046 0.00004 0.00002 201 2S -0.00463 0.00372 0.00062 -0.00021 -0.00025 202 3S -0.00716 0.00582 0.00086 -0.00071 -0.00027 203 4PX -0.01519 0.01125 0.00137 -0.00011 -0.00014 204 4PY 0.00263 -0.00367 -0.00021 -0.00057 -0.00069 205 4PZ 0.00031 0.00016 -0.00045 -0.00017 0.00029 206 5PX -0.00339 0.00305 0.00044 0.00008 0.00127 207 5PY 0.00161 -0.00181 -0.00004 0.00326 0.00010 208 5PZ 0.00002 0.00007 -0.00030 0.00027 -0.00041 209 14 H 1S 0.00175 -0.00194 -0.00021 0.00002 0.00001 210 2S 0.00186 -0.00242 -0.00025 0.00063 0.00007 211 15 H 1S 0.00059 0.00223 -0.00011 0.00019 0.00009 212 2S -0.00130 0.00265 0.00017 -0.00014 0.00093 213 16 H 1S -0.00297 0.00256 0.00020 0.00014 0.00010 214 2S -0.00403 0.00335 0.00034 -0.00061 0.00020 215 17 H 1S 0.00111 -0.00113 -0.00023 0.00013 0.00011 216 2S 0.00097 -0.00115 -0.00019 0.00082 0.00040 217 18 H 1S -0.00587 0.00343 0.00059 0.00011 0.00005 218 2S -0.00466 0.00240 0.00035 -0.00106 0.00015 81 82 83 84 85 81 7D-1 0.75404 82 7D+2 -0.00069 0.74877 83 7D-2 0.00056 0.00343 0.74274 84 8D 0 -0.00064 0.00047 0.00017 0.05695 85 8D+1 -0.00004 0.00085 0.00035 -0.00036 0.05885 86 8D-1 0.21127 -0.00038 0.00008 -0.00034 -0.00001 87 8D+2 -0.00027 0.20700 0.00099 0.00024 0.00042 88 8D-2 0.00009 0.00144 0.20498 0.00008 0.00016 89 5 Ag 1S 0.00029 0.00207 -0.00035 -0.00099 0.00023 90 2S -0.00141 0.00347 -0.02732 -0.00321 0.00044 91 3S -0.00740 -0.01553 -0.07262 -0.01321 0.00317 92 4PX -0.00174 -0.01246 -0.00145 -0.00086 -0.00005 93 4PY 0.00259 0.00742 0.01917 0.00177 -0.00051 94 4PZ 0.00830 -0.00130 -0.00197 -0.00045 -0.00103 95 5PX 0.00329 0.02580 0.01702 0.00275 -0.00061 96 5PY -0.00648 -0.01548 -0.04248 -0.00683 0.00163 97 5PZ -0.02001 0.00337 0.00439 0.00137 0.00359 98 6PX -0.00128 -0.00911 0.00924 0.00263 0.00073 99 6PY -0.00624 -0.00272 -0.00374 -0.00088 0.00544 100 6PZ -0.00493 0.00239 0.00064 -0.00044 -0.00085 101 7D 0 -0.00558 -0.00660 -0.00651 -0.00088 0.00027 102 7D+1 -0.01625 0.00383 0.00102 0.00022 -0.00010 103 7D-1 0.02101 -0.00152 -0.00453 -0.00048 -0.00105 104 7D+2 -0.00095 0.01658 -0.02814 0.00091 0.00067 105 7D-2 -0.00503 -0.02895 -0.01106 -0.00035 0.00044 106 8D 0 -0.00048 -0.00111 0.00089 0.00054 -0.00016 107 8D+1 -0.00170 0.00028 0.00010 -0.00006 -0.00015 108 8D-1 0.00162 0.00004 -0.00056 0.00017 0.00077 109 8D+2 0.00020 0.00256 -0.00735 0.00059 0.00012 110 8D-2 -0.00059 -0.00390 -0.00062 0.00021 0.00007 111 6 Ag 1S -0.00001 0.00113 0.00013 -0.00050 -0.00009 112 2S 0.00169 0.01890 0.00908 0.00225 -0.00106 113 3S 0.00316 0.00757 0.00714 0.00351 0.00471 114 4PX -0.00009 -0.00066 -0.00321 0.00012 0.00007 115 4PY 0.00018 0.00153 -0.00145 -0.00039 0.00002 116 4PZ 0.00084 -0.00007 0.00001 0.00003 0.00001 117 5PX -0.00031 0.00109 0.00229 0.00018 -0.00057 118 5PY -0.00038 -0.00271 0.00264 -0.00018 0.00050 119 5PZ 0.00151 -0.00016 0.00002 -0.00011 0.00002 120 6PX -0.00221 0.00355 0.00520 -0.00135 0.00318 121 6PY 0.00084 0.00205 0.00219 0.00026 0.00265 122 6PZ 0.00499 -0.00051 -0.00094 0.00029 0.00019 123 7D 0 -0.00075 -0.00262 -0.00011 0.00045 0.00007 124 7D+1 0.00023 -0.00002 0.00030 0.00011 -0.00047 125 7D-1 0.00327 -0.00126 0.00026 -0.00034 0.00005 126 7D+2 -0.00127 -0.00612 0.00351 -0.00027 -0.00006 127 7D-2 -0.00026 -0.00352 0.00019 0.00046 0.00018 128 8D 0 -0.00033 -0.00027 -0.00046 0.00025 -0.00002 129 8D+1 -0.00005 0.00006 0.00018 0.00002 -0.00013 130 8D-1 0.00226 -0.00042 0.00003 -0.00015 0.00003 131 8D+2 -0.00049 -0.00231 0.00106 -0.00017 -0.00001 132 8D-2 -0.00004 -0.00105 -0.00072 0.00021 0.00004 133 7 Ag 1S 0.00007 0.00010 -0.00001 -0.00031 -0.00001 134 2S 0.00141 0.00568 -0.01850 0.00170 0.00031 135 3S -0.00633 -0.00615 0.00338 0.00455 -0.00251 136 4PX -0.00040 -0.00182 0.00031 -0.00014 0.00012 137 4PY -0.00034 0.00037 0.00248 -0.00014 -0.00012 138 4PZ 0.00060 -0.00023 0.00043 0.00000 0.00003 139 5PX -0.00008 0.00147 0.00172 0.00044 -0.00071 140 5PY -0.00117 -0.00204 -0.00026 0.00039 -0.00015 141 5PZ -0.00086 0.00018 -0.00056 0.00013 -0.00013 142 6PX -0.00389 0.00410 -0.00239 0.00227 0.00434 143 6PY -0.00176 -0.00244 -0.00042 0.00074 -0.00219 144 6PZ 0.00012 0.00039 0.00093 -0.00029 0.00018 145 7D 0 0.00077 0.00007 -0.00030 0.00019 0.00005 146 7D+1 0.00142 -0.00056 0.00030 -0.00029 0.00034 147 7D-1 0.00224 -0.00013 0.00078 -0.00005 0.00021 148 7D+2 0.00012 -0.00101 -0.00062 -0.00050 0.00012 149 7D-2 -0.00056 0.00132 -0.00061 0.00073 0.00007 150 8D 0 0.00000 -0.00039 0.00082 0.00002 0.00006 151 8D+1 0.00018 -0.00007 -0.00012 -0.00007 0.00014 152 8D-1 0.00048 0.00004 0.00001 0.00005 0.00000 153 8D+2 -0.00002 -0.00107 -0.00025 -0.00022 -0.00001 154 8D-2 0.00002 -0.00010 -0.00032 0.00025 0.00003 155 8 N 1S -0.00009 -0.00090 -0.00086 0.00003 0.00008 156 2S 0.00011 0.00231 0.00215 -0.00010 -0.00016 157 3S 0.00120 0.00397 0.00287 0.00040 -0.00038 158 4PX 0.00041 0.00407 0.00403 0.00015 -0.00030 159 4PY 0.00001 0.00012 -0.00018 -0.00001 -0.00003 160 4PZ 0.00008 0.00005 0.00000 0.00004 -0.00002 161 5PX -0.00087 0.00135 0.00422 -0.00083 -0.00041 162 5PY 0.00017 -0.00163 -0.00031 0.00003 -0.00003 163 5PZ -0.00010 -0.00016 -0.00014 0.00006 -0.00007 164 9 C 1S 0.00002 0.00008 -0.00012 0.00000 0.00000 165 2S 0.00002 -0.00016 0.00033 -0.00010 -0.00001 166 3S -0.00083 -0.00123 0.00163 0.00040 0.00023 167 4PX -0.00005 -0.00007 0.00050 -0.00009 -0.00002 168 4PY -0.00021 -0.00133 -0.00140 -0.00004 0.00012 169 4PZ 0.00022 -0.00023 -0.00010 0.00000 0.00010 170 5PX 0.00087 0.00021 0.00036 -0.00088 -0.00045 171 5PY -0.00114 -0.00172 -0.00078 -0.00009 0.00012 172 5PZ -0.00044 -0.00044 -0.00006 -0.00003 -0.00025 173 10 C 1S -0.00002 -0.00019 -0.00009 -0.00003 0.00000 174 2S 0.00005 0.00042 0.00028 0.00013 -0.00003 175 3S 0.00035 0.00214 0.00003 -0.00051 -0.00012 176 4PX 0.00012 0.00083 0.00039 0.00003 -0.00003 177 4PY 0.00001 -0.00003 0.00000 0.00005 0.00001 178 4PZ -0.00001 -0.00002 0.00002 0.00001 -0.00001 179 5PX 0.00064 0.00027 0.00111 -0.00088 -0.00045 180 5PY 0.00026 0.00068 -0.00052 0.00001 0.00019 181 5PZ 0.00021 0.00014 -0.00002 -0.00001 0.00015 182 11 C 1S -0.00001 -0.00016 -0.00014 -0.00002 0.00001 183 2S 0.00007 0.00038 0.00025 0.00003 -0.00005 184 3S -0.00064 0.00172 0.00239 -0.00040 -0.00003 185 4PX 0.00001 0.00036 0.00033 0.00004 -0.00002 186 4PY 0.00005 0.00027 -0.00005 -0.00010 -0.00002 187 4PZ -0.00016 0.00009 -0.00007 -0.00001 -0.00004 188 5PX 0.00019 -0.00023 -0.00062 0.00034 0.00003 189 5PY -0.00079 0.00108 -0.00066 0.00046 0.00052 190 5PZ -0.00034 0.00015 -0.00012 0.00006 -0.00004 191 12 C 1S 0.00000 -0.00006 -0.00018 -0.00007 -0.00001 192 2S 0.00003 0.00013 0.00037 0.00017 0.00001 193 3S 0.00005 0.00068 0.00215 -0.00034 -0.00011 194 4PX 0.00002 0.00014 0.00080 0.00020 -0.00003 195 4PY 0.00001 0.00004 0.00001 -0.00001 0.00002 196 4PZ -0.00001 -0.00002 -0.00004 -0.00002 0.00004 197 5PX -0.00083 0.00106 0.00077 0.00001 0.00036 198 5PY -0.00073 0.00177 0.00152 -0.00031 0.00017 199 5PZ 0.00007 0.00021 0.00016 -0.00005 0.00010 200 13 C 1S -0.00002 -0.00025 0.00007 0.00007 0.00003 201 2S 0.00004 0.00079 -0.00025 -0.00012 -0.00011 202 3S 0.00000 0.00238 0.00118 -0.00022 -0.00010 203 4PX 0.00009 0.00105 -0.00012 -0.00032 -0.00009 204 4PY 0.00015 0.00234 0.00159 -0.00018 -0.00018 205 4PZ 0.00026 0.00026 0.00025 -0.00004 0.00007 206 5PX -0.00061 0.00129 0.00130 0.00006 0.00033 207 5PY 0.00094 0.00028 -0.00200 0.00100 0.00004 208 5PZ -0.00009 0.00003 -0.00004 0.00008 -0.00009 209 14 H 1S 0.00000 -0.00008 -0.00004 0.00001 0.00000 210 2S 0.00017 -0.00056 -0.00076 0.00020 0.00003 211 15 H 1S -0.00003 -0.00028 -0.00010 -0.00002 -0.00001 212 2S -0.00065 -0.00192 -0.00181 -0.00003 0.00025 213 16 H 1S -0.00004 -0.00029 -0.00027 0.00001 0.00001 214 2S 0.00017 -0.00061 -0.00059 -0.00024 0.00004 215 17 H 1S -0.00002 -0.00034 -0.00030 0.00002 0.00005 216 2S 0.00002 -0.00149 -0.00151 0.00018 0.00011 217 18 H 1S 0.00000 -0.00003 -0.00028 -0.00011 -0.00001 218 2S -0.00021 -0.00223 -0.00126 -0.00054 0.00001 86 87 88 89 90 86 8D-1 0.05927 87 8D+2 -0.00013 0.05733 88 8D-2 0.00000 0.00044 0.05663 89 5 Ag 1S -0.00019 -0.00089 -0.00214 0.98748 90 2S -0.00040 0.00161 -0.00661 -0.01091 0.20811 91 3S -0.00200 -0.00407 -0.01964 -0.00061 0.06630 92 4PX -0.00035 -0.00249 0.00009 0.00127 0.02095 93 4PY 0.00053 0.00136 0.00366 0.00000 0.00001 94 4PZ 0.00196 -0.00029 -0.00038 0.00000 -0.00001 95 5PX 0.00089 0.00703 0.00471 0.00905 -0.01698 96 5PY -0.00184 -0.00435 -0.01174 0.00000 -0.00001 97 5PZ -0.00562 0.00096 0.00121 0.00000 0.00001 98 6PX -0.00040 -0.00252 0.00252 0.00003 0.00225 99 6PY -0.00168 -0.00038 -0.00105 0.00000 0.00000 100 6PZ -0.00130 0.00060 0.00018 0.00000 0.00000 101 7D 0 -0.00047 -0.00129 -0.00027 -0.00066 0.02744 102 7D+1 -0.00188 -0.00002 0.00031 0.00000 0.00002 103 7D-1 0.00172 0.00014 -0.00059 -0.00006 0.00442 104 7D+2 0.00037 0.00442 -0.00693 0.00060 0.00559 105 7D-2 -0.00045 -0.00349 -0.00239 0.00000 0.00000 106 8D 0 0.00017 -0.00018 0.00064 0.00297 0.00452 107 8D+1 0.00029 -0.00023 0.00004 0.00000 0.00000 108 8D-1 -0.00072 0.00017 0.00003 0.00044 0.00101 109 8D+2 0.00023 0.00066 -0.00179 -0.00008 0.00285 110 8D-2 0.00010 0.00016 0.00001 0.00000 0.00000 111 6 Ag 1S -0.00011 -0.00016 0.00017 0.00104 0.00102 112 2S 0.00078 0.00680 0.00313 0.00180 0.10921 113 3S 0.00094 0.00264 0.00198 -0.00098 0.01001 114 4PX 0.00002 -0.00023 -0.00085 -0.00018 -0.00691 115 4PY -0.00005 -0.00005 -0.00031 -0.00044 -0.01738 116 4PZ 0.00010 0.00002 -0.00001 0.00002 0.00140 117 5PX -0.00018 0.00024 0.00073 0.00408 0.01517 118 5PY -0.00007 -0.00048 0.00074 0.00373 0.01990 119 5PZ 0.00054 -0.00008 0.00001 -0.00010 -0.00138 120 6PX -0.00056 0.00114 0.00154 -0.00242 0.00542 121 6PY 0.00025 0.00053 0.00056 -0.00242 -0.00221 122 6PZ 0.00137 -0.00010 -0.00025 -0.00008 0.00172 123 7D 0 -0.00038 -0.00094 -0.00032 0.00030 -0.01064 124 7D+1 -0.00003 -0.00003 0.00006 0.00011 -0.00231 125 7D-1 0.00226 -0.00049 0.00005 0.00029 -0.00144 126 7D+2 -0.00042 -0.00231 0.00105 0.00207 0.00345 127 7D-2 -0.00003 -0.00106 -0.00072 0.00035 0.02733 128 8D 0 -0.00015 -0.00017 -0.00021 -0.00099 -0.00321 129 8D+1 -0.00003 0.00001 0.00004 -0.00023 -0.00045 130 8D-1 0.00103 -0.00016 0.00000 -0.00019 -0.00041 131 8D+2 -0.00016 -0.00085 0.00031 -0.00090 0.00161 132 8D-2 0.00000 -0.00031 -0.00042 0.00214 0.00662 133 7 Ag 1S 0.00009 0.00013 -0.00018 0.00124 -0.00034 134 2S 0.00068 0.00237 -0.00534 -0.00111 -0.03391 135 3S -0.00196 -0.00166 0.00100 0.00113 -0.00766 136 4PX -0.00004 -0.00057 -0.00031 0.00017 -0.00964 137 4PY 0.00004 0.00035 0.00036 0.00045 0.00585 138 4PZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 139 5PX -0.00007 0.00055 0.00071 0.00230 0.01872 140 5PY -0.00043 -0.00069 -0.00013 0.00010 -0.00808 141 5PZ -0.00012 0.00005 -0.00011 0.00025 0.00026 142 6PX -0.00109 0.00129 -0.00059 -0.00172 0.01215 143 6PY -0.00058 -0.00080 -0.00013 0.00183 0.00049 144 6PZ 0.00003 0.00010 0.00027 0.00000 0.00016 145 7D 0 -0.00003 -0.00010 0.00007 -0.00056 0.00309 146 7D+1 0.00015 -0.00003 0.00000 -0.00001 -0.00331 147 7D-1 0.00050 -0.00007 -0.00003 0.00032 0.00182 148 7D+2 -0.00009 -0.00099 -0.00047 -0.00091 -0.02023 149 7D-2 0.00002 0.00019 -0.00018 -0.00077 -0.00865 150 8D 0 -0.00006 -0.00015 0.00026 -0.00047 0.00175 151 8D+1 0.00000 0.00002 -0.00005 0.00019 -0.00122 152 8D-1 0.00013 0.00000 -0.00005 0.00013 0.00027 153 8D+2 -0.00004 -0.00052 -0.00017 -0.00003 -0.00637 154 8D-2 0.00004 -0.00009 -0.00009 0.00028 -0.00392 155 8 N 1S -0.00002 -0.00029 -0.00027 -0.00023 -0.00523 156 2S 0.00002 0.00071 0.00062 0.00037 0.01180 157 3S 0.00032 0.00117 0.00091 0.00021 0.02276 158 4PX 0.00012 0.00111 0.00111 0.00049 0.02436 159 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 4PZ -0.00001 0.00002 -0.00001 0.00000 0.00001 161 5PX -0.00026 0.00044 0.00129 0.00271 0.02006 162 5PY 0.00007 -0.00054 -0.00017 0.00000 0.00000 163 5PZ -0.00004 -0.00006 -0.00006 0.00000 0.00001 164 9 C 1S 0.00001 0.00003 -0.00005 -0.00004 -0.00008 165 2S -0.00001 -0.00009 0.00012 0.00013 0.00011 166 3S -0.00027 -0.00042 0.00048 0.00030 0.00532 167 4PX -0.00001 -0.00002 0.00013 0.00009 0.00035 168 4PY -0.00006 -0.00030 -0.00047 -0.00022 -0.00835 169 4PZ 0.00006 -0.00005 -0.00006 -0.00001 -0.00110 170 5PX 0.00027 -0.00006 -0.00003 -0.00019 0.00014 171 5PY -0.00029 -0.00047 -0.00029 0.00114 -0.00184 172 5PZ -0.00012 -0.00012 -0.00004 0.00015 -0.00020 173 10 C 1S -0.00001 -0.00007 -0.00003 0.00014 -0.00057 174 2S 0.00002 0.00016 0.00009 -0.00018 0.00193 175 3S 0.00012 0.00062 -0.00004 0.00013 0.00327 176 4PX 0.00001 0.00019 0.00014 0.00008 0.00395 177 4PY 0.00001 0.00003 -0.00004 0.00000 0.00004 178 4PZ 0.00001 0.00000 -0.00001 0.00002 0.00009 179 5PX 0.00019 0.00003 0.00030 0.00043 0.00377 180 5PY 0.00006 0.00023 -0.00010 -0.00035 -0.00259 181 5PZ 0.00007 0.00004 0.00000 -0.00004 -0.00029 182 11 C 1S -0.00001 -0.00006 -0.00003 0.00007 -0.00060 183 2S 0.00003 0.00013 0.00008 -0.00008 0.00133 184 3S -0.00019 0.00048 0.00073 0.00064 0.00910 185 4PX 0.00002 0.00008 0.00005 -0.00005 0.00139 186 4PY -0.00001 -0.00003 0.00000 0.00000 0.00000 187 4PZ -0.00004 0.00001 0.00000 0.00000 0.00000 188 5PX 0.00006 -0.00010 -0.00019 -0.00052 -0.00124 189 5PY -0.00024 0.00036 -0.00014 0.00000 0.00000 190 5PZ -0.00010 0.00005 -0.00002 0.00000 0.00000 191 12 C 1S -0.00001 -0.00001 -0.00002 0.00014 -0.00057 192 2S 0.00002 0.00004 0.00008 -0.00018 0.00192 193 3S 0.00003 0.00026 0.00058 0.00013 0.00327 194 4PX 0.00004 0.00019 0.00023 0.00008 0.00395 195 4PY -0.00001 0.00003 -0.00002 0.00000 -0.00004 196 4PZ 0.00001 0.00000 0.00003 -0.00002 -0.00009 197 5PX -0.00024 0.00040 0.00026 0.00043 0.00377 198 5PY -0.00023 0.00052 0.00047 0.00035 0.00259 199 5PZ 0.00003 0.00006 0.00007 0.00004 0.00029 200 13 C 1S 0.00000 -0.00010 -0.00002 -0.00004 -0.00008 201 2S 0.00001 0.00027 -0.00001 0.00013 0.00011 202 3S -0.00002 0.00067 0.00051 0.00030 0.00532 203 4PX -0.00002 0.00016 0.00001 0.00009 0.00035 204 4PY 0.00001 0.00059 0.00046 0.00022 0.00835 205 4PZ 0.00007 0.00008 0.00011 0.00001 0.00110 206 5PX -0.00018 0.00046 0.00043 -0.00019 0.00014 207 5PY 0.00029 0.00004 -0.00058 -0.00114 0.00184 208 5PZ -0.00002 0.00001 0.00000 -0.00015 0.00020 209 14 H 1S 0.00000 0.00000 0.00001 0.00001 -0.00009 210 2S 0.00005 -0.00015 -0.00022 -0.00031 -0.00199 211 15 H 1S -0.00001 -0.00012 -0.00001 0.00002 -0.00134 212 2S -0.00015 -0.00052 -0.00053 0.00056 -0.00729 213 16 H 1S -0.00001 -0.00008 -0.00008 -0.00012 -0.00184 214 2S 0.00005 -0.00017 -0.00016 -0.00012 -0.00435 215 17 H 1S -0.00001 -0.00012 -0.00012 -0.00012 -0.00184 216 2S 0.00001 -0.00043 -0.00047 -0.00012 -0.00435 217 18 H 1S -0.00002 -0.00007 -0.00008 0.00002 -0.00134 218 2S -0.00008 -0.00066 -0.00043 0.00056 -0.00729 91 92 93 94 95 91 3S 0.05713 92 4PX 0.01323 1.00039 93 4PY 0.00000 0.00000 1.00093 94 4PZ 0.00000 0.00000 -0.00017 0.99820 95 5PX -0.01486 -0.00151 0.00000 0.00000 0.00826 96 5PY -0.00001 0.00000 -0.00555 0.00073 0.00000 97 5PZ 0.00001 0.00000 0.00085 0.00507 0.00000 98 6PX -0.00691 -0.00182 0.00000 0.00000 0.00139 99 6PY 0.00001 0.00000 0.00382 -0.00076 0.00000 100 6PZ 0.00000 0.00000 -0.00078 -0.00158 0.00000 101 7D 0 0.10831 -0.00009 0.00000 0.00000 -0.02703 102 7D+1 0.00011 0.00000 -0.00026 -0.00010 -0.00003 103 7D-1 0.02002 -0.00004 0.00000 0.00000 -0.00279 104 7D+2 0.02571 0.00082 0.00000 0.00000 0.01529 105 7D-2 0.00001 0.00000 -0.00004 -0.00018 -0.00001 106 8D 0 0.02790 -0.00080 0.00000 0.00000 -0.00686 107 8D+1 0.00003 0.00000 -0.00020 -0.00092 -0.00001 108 8D-1 0.00539 -0.00015 0.00000 0.00000 -0.00071 109 8D+2 0.00738 -0.00014 0.00000 0.00000 0.00399 110 8D-2 0.00000 0.00000 0.00039 -0.00015 0.00000 111 6 Ag 1S -0.00162 0.00018 0.00026 -0.00002 -0.00074 112 2S 0.02164 0.00998 0.01193 -0.00057 -0.00791 113 3S -0.01510 0.00063 -0.00004 -0.00012 0.00140 114 4PX 0.00059 -0.00008 0.00242 -0.00017 -0.00108 115 4PY -0.00233 -0.00076 0.00101 -0.00012 0.00016 116 4PZ 0.00006 0.00009 0.00005 -0.00034 -0.00003 117 5PX 0.00059 -0.00114 -0.00516 0.00033 0.00138 118 5PY -0.00072 0.00004 -0.00380 0.00023 0.00004 119 5PZ 0.00084 -0.00014 -0.00006 -0.00002 0.00003 120 6PX -0.00019 -0.00014 0.00417 -0.00064 0.00197 121 6PY -0.00546 -0.00067 0.00115 -0.00030 0.00192 122 6PZ 0.00102 0.00017 0.00047 0.00048 -0.00026 123 7D 0 -0.04933 -0.00462 -0.00887 0.00203 0.01007 124 7D+1 -0.01071 -0.00019 -0.00261 -0.00456 0.00212 125 7D-1 -0.00753 -0.00175 -0.00261 -0.00830 0.00334 126 7D+2 -0.01561 -0.01246 -0.00744 0.00131 0.02581 127 7D-2 0.07262 0.00143 0.01917 -0.00198 -0.01699 128 8D 0 -0.01320 -0.00086 -0.00177 0.00045 0.00274 129 8D+1 -0.00316 0.00005 -0.00051 -0.00103 0.00061 130 8D-1 -0.00204 -0.00035 -0.00053 -0.00196 0.00091 131 8D+2 -0.00409 -0.00249 -0.00136 0.00029 0.00703 132 8D-2 0.01964 -0.00009 0.00366 -0.00039 -0.00470 133 7 Ag 1S 0.00112 -0.00037 0.00008 -0.00002 -0.00125 134 2S -0.00765 0.00180 0.01217 -0.00072 -0.00547 135 3S 0.00180 -0.00253 -0.00045 -0.00025 0.00030 136 4PX 0.00232 -0.00054 -0.00120 0.00009 -0.00160 137 4PY 0.00285 -0.00050 0.00026 -0.00002 0.00058 138 4PZ 0.00024 -0.00005 -0.00019 -0.00008 -0.00003 139 5PX 0.00489 -0.00035 0.00073 -0.00018 0.00097 140 5PY -0.00386 -0.00022 -0.00194 0.00007 -0.00029 141 5PZ 0.00054 -0.00013 0.00012 0.00027 0.00006 142 6PX 0.00472 0.00073 0.00290 -0.00084 0.00018 143 6PY 0.00191 -0.00037 -0.00300 0.00037 -0.00066 144 6PZ -0.00017 -0.00016 0.00015 -0.00001 0.00034 145 7D 0 0.01669 0.00036 0.00026 -0.00029 0.00032 146 7D+1 0.01708 0.00015 -0.00047 -0.00059 -0.00464 147 7D-1 -0.00306 -0.00015 0.00037 -0.00041 0.00024 148 7D+2 -0.01375 0.00170 -0.00194 0.00016 -0.00233 149 7D-2 0.00222 0.00115 0.00228 -0.00018 -0.00412 150 8D 0 0.00482 0.00036 0.00008 -0.00003 -0.00006 151 8D+1 0.00494 -0.00011 -0.00015 -0.00005 -0.00124 152 8D-1 -0.00106 -0.00009 0.00005 -0.00007 0.00014 153 8D+2 -0.00405 0.00029 -0.00076 0.00006 -0.00056 154 8D-2 -0.00004 -0.00008 0.00034 -0.00002 -0.00089 155 8 N 1S -0.00305 0.00006 0.00000 0.00000 -0.00033 156 2S 0.00567 0.00005 0.00000 0.00000 0.00112 157 3S 0.01126 -0.00035 0.00000 0.00000 0.00173 158 4PX 0.02299 -0.00054 0.00000 0.00000 0.00195 159 4PY 0.00000 0.00000 0.00006 0.00000 0.00000 160 4PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 161 5PX 0.01183 -0.00147 0.00000 0.00000 0.00232 162 5PY 0.00000 0.00000 -0.00035 0.00010 0.00000 163 5PZ 0.00000 0.00000 -0.00006 0.00005 0.00000 164 9 C 1S 0.00024 -0.00004 0.00012 -0.00001 0.00033 165 2S -0.00148 0.00007 -0.00029 0.00002 -0.00035 166 3S -0.00004 -0.00019 -0.00098 0.00005 -0.00002 167 4PX -0.00540 0.00020 -0.00039 0.00003 -0.00050 168 4PY -0.00526 0.00001 0.00030 0.00000 -0.00004 169 4PZ -0.00205 -0.00001 -0.00003 -0.00006 0.00022 170 5PX 0.00080 0.00096 -0.00045 0.00016 -0.00050 171 5PY 0.00002 -0.00041 0.00052 -0.00004 0.00024 172 5PZ -0.00062 -0.00003 0.00006 -0.00007 0.00012 173 10 C 1S -0.00156 0.00000 -0.00005 0.00000 -0.00024 174 2S 0.00283 -0.00006 0.00011 -0.00001 0.00040 175 3S 0.00415 0.00070 0.00036 0.00000 0.00020 176 4PX 0.00643 -0.00012 0.00024 -0.00002 0.00032 177 4PY 0.00027 -0.00002 0.00000 0.00000 -0.00012 178 4PZ -0.00120 -0.00001 -0.00001 0.00001 0.00019 179 5PX 0.00252 0.00013 -0.00010 0.00011 0.00028 180 5PY -0.00150 -0.00013 0.00012 -0.00004 -0.00005 181 5PZ -0.00060 -0.00002 0.00000 0.00002 0.00006 182 11 C 1S -0.00028 -0.00003 0.00000 0.00000 -0.00009 183 2S 0.00051 -0.00001 0.00000 0.00000 0.00009 184 3S 0.00365 0.00032 0.00000 0.00000 0.00018 185 4PX -0.00043 0.00006 0.00000 0.00000 0.00015 186 4PY 0.00000 0.00000 0.00016 -0.00002 0.00000 187 4PZ 0.00000 0.00000 0.00007 0.00006 0.00000 188 5PX -0.00050 0.00018 0.00000 0.00000 -0.00037 189 5PY 0.00000 0.00000 0.00045 -0.00015 0.00000 190 5PZ 0.00000 0.00000 0.00010 -0.00001 0.00000 191 12 C 1S -0.00156 0.00000 0.00005 0.00000 -0.00024 192 2S 0.00283 -0.00006 -0.00011 0.00001 0.00040 193 3S 0.00415 0.00070 -0.00035 0.00000 0.00019 194 4PX 0.00644 -0.00012 -0.00024 0.00002 0.00032 195 4PY -0.00027 0.00002 0.00000 0.00000 0.00012 196 4PZ 0.00121 0.00001 -0.00001 0.00001 -0.00019 197 5PX 0.00252 0.00013 0.00010 -0.00011 0.00028 198 5PY 0.00150 0.00013 0.00012 -0.00005 0.00005 199 5PZ 0.00060 0.00002 0.00000 0.00002 -0.00006 200 13 C 1S 0.00024 -0.00004 -0.00012 0.00001 0.00033 201 2S -0.00148 0.00007 0.00029 -0.00002 -0.00035 202 3S -0.00004 -0.00019 0.00098 -0.00005 -0.00002 203 4PX -0.00541 0.00020 0.00039 -0.00003 -0.00050 204 4PY 0.00526 -0.00001 0.00030 0.00000 0.00004 205 4PZ 0.00203 0.00001 -0.00003 -0.00006 -0.00021 206 5PX 0.00080 0.00096 0.00045 -0.00016 -0.00049 207 5PY -0.00002 0.00041 0.00052 -0.00004 -0.00024 208 5PZ 0.00062 0.00004 0.00006 -0.00007 -0.00012 209 14 H 1S 0.00108 -0.00004 0.00000 0.00000 -0.00001 210 2S 0.00083 0.00003 0.00000 0.00000 -0.00024 211 15 H 1S -0.00208 0.00004 -0.00017 0.00001 -0.00056 212 2S -0.00430 -0.00044 0.00055 -0.00007 -0.00054 213 16 H 1S -0.00137 0.00002 0.00001 0.00000 0.00004 214 2S -0.00298 -0.00010 0.00001 0.00001 -0.00010 215 17 H 1S -0.00137 0.00002 -0.00001 0.00000 0.00004 216 2S -0.00298 -0.00010 -0.00001 -0.00001 -0.00010 217 18 H 1S -0.00209 0.00004 0.00017 -0.00001 -0.00056 218 2S -0.00431 -0.00044 -0.00055 0.00007 -0.00054 96 97 98 99 100 96 5PY 0.01442 97 5PZ -0.00077 0.00231 98 6PX 0.00000 0.00000 0.00300 99 6PY 0.00390 0.00066 0.00000 0.01019 100 6PZ 0.00005 0.00023 0.00000 -0.00077 0.00085 101 7D 0 0.00000 0.00001 -0.03601 0.00001 0.00000 102 7D+1 -0.00374 0.00666 -0.00003 -0.00594 0.02096 103 7D-1 -0.00002 0.00000 -0.00239 0.00001 0.00000 104 7D+2 -0.00001 0.00000 0.00227 -0.00004 0.00001 105 7D-2 0.03756 -0.00214 -0.00001 0.05938 -0.00419 106 8D 0 0.00000 0.00000 -0.00986 0.00000 0.00000 107 8D+1 -0.00108 0.00152 -0.00001 -0.00175 0.00587 108 8D-1 -0.00001 0.00000 -0.00057 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00080 -0.00001 0.00000 110 8D-2 0.01024 -0.00060 0.00000 0.01656 -0.00112 111 6 Ag 1S -0.00587 0.00049 0.00073 0.00457 -0.00023 112 2S -0.02194 0.00121 0.00231 -0.00011 -0.00151 113 3S 0.00031 0.00026 0.00391 0.00528 -0.00106 114 4PX -0.00467 0.00041 -0.00095 0.00396 -0.00067 115 4PY -0.00369 0.00030 -0.00076 0.00018 0.00008 116 4PZ -0.00006 0.00000 -0.00002 0.00046 0.00045 117 5PX 0.00535 -0.00035 0.00128 0.00087 0.00016 118 5PY 0.00376 -0.00019 0.00142 0.00441 -0.00045 119 5PZ 0.00015 -0.00011 -0.00020 -0.00102 -0.00034 120 6PX 0.00152 0.00072 -0.00071 0.00538 -0.00064 121 6PY 0.00286 0.00031 0.00016 0.00301 -0.00032 122 6PZ -0.00056 -0.00034 -0.00014 0.00024 -0.00041 123 7D 0 0.02382 -0.00491 0.01018 0.00364 0.00138 124 7D+1 0.00591 0.01293 -0.00267 0.01867 -0.00307 125 7D-1 0.00652 0.02001 -0.00126 0.00621 0.00494 126 7D+2 0.01552 -0.00339 -0.00910 0.00276 -0.00239 127 7D-2 -0.04247 0.00442 -0.00924 -0.00375 0.00065 128 8D 0 0.00682 -0.00138 0.00264 0.00087 0.00044 129 8D+1 0.00164 0.00359 -0.00074 0.00541 -0.00084 130 8D-1 0.00185 0.00562 -0.00040 0.00167 0.00130 131 8D+2 0.00436 -0.00096 -0.00252 0.00040 -0.00060 132 8D-2 -0.01174 0.00122 -0.00252 -0.00106 0.00018 133 7 Ag 1S -0.00172 0.00029 -0.00065 0.00116 -0.00001 134 2S -0.02204 0.00140 -0.00480 -0.00556 -0.00117 135 3S -0.00615 0.00078 -0.00336 -0.00241 -0.00077 136 4PX 0.00099 -0.00006 -0.00118 0.00316 -0.00035 137 4PY -0.00056 0.00010 0.00062 -0.00023 0.00021 138 4PZ 0.00038 0.00027 0.00002 0.00043 -0.00005 139 5PX -0.00325 0.00038 -0.00044 -0.00039 -0.00039 140 5PY 0.00281 -0.00017 -0.00056 -0.00045 0.00001 141 5PZ -0.00062 -0.00054 -0.00024 -0.00066 0.00011 142 6PX -0.00033 0.00118 -0.00050 0.00534 -0.00089 143 6PY 0.00032 -0.00045 -0.00021 -0.00178 0.00034 144 6PZ 0.00044 0.00005 -0.00005 0.00040 0.00024 145 7D 0 -0.00158 -0.00018 -0.00305 0.00587 0.00092 146 7D+1 -0.00160 -0.00113 -0.00038 -0.01999 -0.00268 147 7D-1 -0.00132 -0.00098 -0.00040 0.00509 -0.00291 148 7D+2 0.00158 0.00044 -0.00093 0.00893 -0.00019 149 7D-2 -0.00129 0.00091 -0.00056 -0.00962 0.00063 150 8D 0 -0.00018 -0.00012 -0.00074 0.00171 0.00030 151 8D+1 -0.00052 -0.00045 -0.00014 -0.00576 -0.00071 152 8D-1 -0.00035 -0.00030 -0.00012 0.00142 -0.00079 153 8D+2 0.00066 0.00011 -0.00038 0.00272 -0.00008 154 8D-2 -0.00012 0.00021 -0.00019 -0.00271 0.00016 155 8 N 1S 0.00000 0.00000 0.00107 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00155 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00251 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00598 0.00001 0.00001 159 4PY 0.00010 -0.00003 0.00000 0.01157 -0.00283 160 4PZ 0.00048 0.00015 0.00000 -0.00127 0.00006 161 5PX 0.00000 0.00000 -0.00247 0.00001 0.00000 162 5PY 0.00074 -0.00011 0.00000 -0.00376 0.00083 163 5PZ 0.00028 0.00000 0.00000 -0.00176 0.00029 164 9 C 1S -0.00024 0.00001 -0.00047 0.00251 -0.00054 165 2S 0.00037 -0.00001 0.00087 -0.00347 0.00086 166 3S 0.00190 -0.00011 0.00110 -0.00648 0.00158 167 4PX 0.00172 -0.00018 0.00399 -0.01082 0.00182 168 4PY -0.00139 0.00010 -0.00013 -0.00164 0.00095 169 4PZ 0.00015 0.00017 -0.00074 -0.00177 0.00030 170 5PX 0.00079 -0.00016 0.00000 -0.00335 0.00083 171 5PY -0.00109 0.00007 -0.00029 -0.00229 0.00043 172 5PZ -0.00002 0.00010 -0.00033 -0.00072 0.00012 173 10 C 1S 0.00012 -0.00001 0.00022 -0.00039 0.00007 174 2S -0.00025 0.00001 -0.00060 0.00112 -0.00025 175 3S -0.00079 0.00006 -0.00122 0.00074 0.00001 176 4PX -0.00151 0.00018 -0.00368 0.00750 -0.00102 177 4PY 0.00012 -0.00003 0.00072 -0.00750 0.00139 178 4PZ 0.00003 -0.00003 -0.00059 -0.00131 0.00010 179 5PX -0.00005 -0.00010 -0.00055 0.00036 -0.00009 180 5PY -0.00001 0.00005 0.00021 0.00153 -0.00031 181 5PZ 0.00000 -0.00003 -0.00023 0.00020 -0.00009 182 11 C 1S 0.00000 0.00000 -0.00053 0.00001 0.00000 183 2S 0.00000 0.00000 0.00098 -0.00001 0.00000 184 3S 0.00000 0.00000 0.00083 -0.00001 0.00000 185 4PX 0.00000 0.00000 0.00222 -0.00001 0.00000 186 4PY -0.00122 0.00018 0.00000 0.01138 -0.00172 187 4PZ -0.00033 -0.00012 0.00000 0.00157 -0.00041 188 5PX 0.00000 0.00000 0.00018 0.00000 0.00000 189 5PY -0.00078 0.00021 0.00000 0.00216 -0.00027 190 5PZ -0.00020 -0.00003 0.00000 0.00036 -0.00009 191 12 C 1S -0.00012 0.00001 0.00022 0.00039 -0.00007 192 2S 0.00025 -0.00001 -0.00060 -0.00112 0.00025 193 3S 0.00079 -0.00006 -0.00122 -0.00074 0.00000 194 4PX 0.00151 -0.00018 -0.00367 -0.00749 0.00103 195 4PY 0.00012 -0.00003 -0.00071 -0.00749 0.00139 196 4PZ 0.00003 -0.00003 0.00059 -0.00124 0.00008 197 5PX 0.00005 0.00010 -0.00055 -0.00036 0.00009 198 5PY -0.00001 0.00005 -0.00021 0.00153 -0.00031 199 5PZ -0.00001 -0.00003 0.00023 0.00023 -0.00009 200 13 C 1S 0.00023 -0.00001 -0.00047 -0.00251 0.00054 201 2S -0.00037 0.00001 0.00087 0.00346 -0.00087 202 3S -0.00190 0.00011 0.00110 0.00648 -0.00158 203 4PX -0.00172 0.00018 0.00398 0.01080 -0.00183 204 4PY -0.00139 0.00010 0.00013 -0.00165 0.00095 205 4PZ 0.00014 0.00017 0.00075 -0.00168 0.00028 206 5PX -0.00079 0.00016 0.00000 0.00335 -0.00084 207 5PY -0.00109 0.00007 0.00029 -0.00229 0.00043 208 5PZ -0.00002 0.00010 0.00033 -0.00068 0.00011 209 14 H 1S 0.00000 0.00000 -0.00120 0.00000 0.00000 210 2S 0.00000 0.00000 -0.00155 0.00001 0.00000 211 15 H 1S 0.00091 -0.00009 0.00182 -0.00346 0.00035 212 2S -0.00054 0.00004 0.00151 -0.00204 -0.00004 213 16 H 1S 0.00010 -0.00001 0.00054 0.00229 -0.00048 214 2S 0.00009 -0.00002 0.00079 0.00280 -0.00057 215 17 H 1S -0.00010 0.00001 0.00054 -0.00228 0.00048 216 2S -0.00009 0.00001 0.00079 -0.00280 0.00057 217 18 H 1S -0.00091 0.00009 0.00182 0.00345 -0.00035 218 2S 0.00054 -0.00004 0.00151 0.00204 0.00003 101 102 103 104 105 101 7D 0 0.75389 102 7D+1 0.00000 0.75387 103 7D-1 -0.00021 0.00000 0.75478 104 7D+2 -0.00034 0.00001 -0.00117 0.74120 105 7D-2 0.00000 0.00069 0.00000 0.00000 0.74880 106 8D 0 0.20721 0.00000 -0.00056 -0.00046 0.00000 107 8D+1 0.00000 0.21178 0.00000 0.00000 0.00039 108 8D-1 -0.00053 0.00000 0.21040 -0.00055 0.00000 109 8D+2 -0.00085 0.00000 -0.00050 0.20483 0.00000 110 8D-2 0.00000 0.00067 0.00000 0.00000 0.20791 111 6 Ag 1S 0.00043 0.00005 -0.00020 -0.00064 -0.00152 112 2S -0.01103 -0.00259 -0.00406 -0.02693 0.01499 113 3S -0.04906 -0.01554 -0.00521 -0.05099 0.04894 114 4PX 0.00485 0.00050 0.00185 0.01343 -0.00624 115 4PY 0.00854 0.00190 0.00237 0.00430 -0.01785 116 4PZ -0.00193 0.00447 0.00834 -0.00107 0.00158 117 5PX -0.01373 -0.00129 -0.00485 -0.02132 0.01116 118 5PY -0.02030 -0.00672 -0.00562 -0.01797 0.04189 119 5PZ 0.00483 -0.00976 -0.02092 0.00336 -0.00390 120 6PX 0.00195 -0.00473 -0.00359 0.00691 0.01631 121 6PY -0.01042 -0.00531 -0.00520 -0.00875 0.00456 122 6PZ 0.00157 -0.00508 -0.00331 0.00189 0.00037 123 7D 0 -0.01266 -0.00326 -0.00536 -0.00320 0.00876 124 7D+1 -0.00303 0.00060 0.01545 -0.00382 0.00168 125 7D-1 -0.00561 0.01624 0.02102 -0.00097 0.00506 126 7D+2 -0.00660 -0.00386 -0.00154 0.01653 0.02897 127 7D-2 0.00650 0.00102 0.00456 0.02816 -0.01101 128 8D 0 -0.00088 -0.00022 -0.00049 0.00091 0.00035 129 8D+1 -0.00027 -0.00010 0.00104 -0.00068 0.00044 130 8D-1 -0.00047 0.00188 0.00172 0.00036 0.00045 131 8D+2 -0.00129 0.00001 0.00014 0.00441 0.00350 132 8D-2 0.00027 0.00031 0.00059 0.00694 -0.00238 133 7 Ag 1S -0.00037 -0.00004 -0.00011 -0.00017 -0.00099 134 2S 0.00378 0.00120 0.00038 -0.00368 -0.01975 135 3S 0.01513 -0.01619 -0.00415 0.00692 -0.00938 136 4PX -0.00023 -0.00009 -0.00051 -0.00231 -0.00035 137 4PY -0.00022 -0.00007 0.00033 0.00149 -0.00173 138 4PZ -0.00022 0.00060 0.00032 -0.00020 0.00001 139 5PX 0.00092 -0.00240 -0.00088 0.00421 -0.00048 140 5PY -0.00105 -0.00280 -0.00140 0.00079 0.00418 141 5PZ 0.00022 0.00130 0.00018 0.00064 0.00063 142 6PX -0.00136 -0.01210 -0.00539 0.00572 0.00596 143 6PY 0.00433 0.00194 0.00321 -0.00275 -0.00259 144 6PZ 0.00030 0.00323 0.00233 0.00012 0.00029 145 7D 0 -0.00015 0.00047 0.00060 0.00064 0.00240 146 7D+1 -0.00016 0.00198 0.00185 -0.00105 -0.00061 147 7D-1 0.00005 0.00226 -0.00039 0.00029 -0.00081 148 7D+2 0.00201 0.00027 -0.00075 -0.00199 -0.00063 149 7D-2 0.00218 0.00010 0.00035 -0.00527 -0.00523 150 8D 0 0.00033 0.00055 0.00038 -0.00030 0.00052 151 8D+1 -0.00009 0.00140 0.00099 -0.00018 0.00020 152 8D-1 0.00002 0.00119 0.00018 0.00013 -0.00015 153 8D+2 0.00073 -0.00012 -0.00038 -0.00125 -0.00040 154 8D-2 0.00059 -0.00041 -0.00024 -0.00122 -0.00185 155 8 N 1S 0.00016 0.00000 -0.00010 -0.00092 0.00000 156 2S -0.00040 0.00000 0.00028 0.00199 0.00000 157 3S 0.00088 0.00000 0.00002 0.00299 0.00000 158 4PX -0.00080 0.00000 0.00047 0.00416 0.00000 159 4PY 0.00000 -0.00003 0.00000 0.00000 0.00003 160 4PZ 0.00000 0.00008 0.00000 0.00000 0.00002 161 5PX -0.00475 -0.00001 0.00049 0.00914 0.00000 162 5PY 0.00000 0.00047 0.00000 0.00000 -0.00012 163 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00006 164 9 C 1S -0.00006 0.00002 -0.00002 0.00006 -0.00023 165 2S -0.00004 0.00001 -0.00012 0.00001 0.00053 166 3S 0.00078 -0.00059 0.00094 0.00113 0.00205 167 4PX 0.00031 -0.00008 0.00003 -0.00027 0.00072 168 4PY -0.00005 0.00003 -0.00016 -0.00110 -0.00086 169 4PZ -0.00001 0.00041 0.00000 -0.00014 -0.00001 170 5PX -0.00096 0.00137 -0.00049 -0.00056 -0.00022 171 5PY -0.00230 -0.00035 0.00040 0.00253 -0.00094 172 5PZ -0.00034 -0.00024 -0.00015 0.00033 -0.00024 173 10 C 1S 0.00006 -0.00001 -0.00002 -0.00016 0.00009 174 2S 0.00014 -0.00001 0.00006 0.00031 -0.00023 175 3S -0.00156 0.00026 -0.00042 0.00035 -0.00033 176 4PX -0.00024 0.00006 0.00004 0.00073 -0.00045 177 4PY -0.00006 0.00001 -0.00002 0.00004 -0.00002 178 4PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 179 5PX -0.00180 0.00126 -0.00016 0.00165 -0.00114 180 5PY 0.00013 -0.00019 -0.00044 -0.00106 0.00038 181 5PZ 0.00003 0.00018 0.00001 -0.00013 0.00013 182 11 C 1S 0.00001 0.00000 -0.00002 -0.00012 0.00000 183 2S 0.00008 0.00000 -0.00001 0.00014 0.00000 184 3S -0.00073 0.00000 0.00077 0.00265 0.00000 185 4PX 0.00003 0.00000 0.00004 0.00022 0.00000 186 4PY 0.00000 0.00010 0.00000 0.00000 -0.00039 187 4PZ 0.00000 -0.00029 0.00000 0.00000 -0.00012 188 5PX 0.00162 0.00000 0.00013 -0.00136 0.00000 189 5PY 0.00000 -0.00135 0.00000 0.00000 0.00092 190 5PZ 0.00000 -0.00050 0.00000 0.00000 0.00000 191 12 C 1S 0.00006 0.00001 -0.00002 -0.00016 -0.00009 192 2S 0.00014 0.00000 0.00006 0.00031 0.00023 193 3S -0.00156 -0.00026 -0.00042 0.00035 0.00033 194 4PX -0.00024 -0.00006 0.00004 0.00073 0.00045 195 4PY 0.00006 0.00001 0.00002 -0.00004 -0.00002 196 4PZ 0.00001 0.00000 0.00001 -0.00002 0.00002 197 5PX -0.00180 -0.00126 -0.00016 0.00165 0.00114 198 5PY -0.00013 -0.00020 0.00044 0.00106 0.00038 199 5PZ -0.00003 0.00018 -0.00001 0.00013 0.00013 200 13 C 1S -0.00006 -0.00002 -0.00002 0.00005 0.00023 201 2S -0.00004 -0.00001 -0.00012 0.00001 -0.00053 202 3S 0.00078 0.00058 0.00094 0.00113 -0.00205 203 4PX 0.00031 0.00008 0.00003 -0.00027 -0.00072 204 4PY 0.00005 0.00003 0.00016 0.00110 -0.00086 205 4PZ 0.00001 0.00041 0.00000 0.00014 -0.00001 206 5PX -0.00097 -0.00137 -0.00048 -0.00056 0.00022 207 5PY 0.00230 -0.00033 -0.00040 -0.00253 -0.00094 208 5PZ 0.00034 -0.00024 0.00015 -0.00033 -0.00024 209 14 H 1S -0.00004 0.00000 -0.00001 0.00001 0.00000 210 2S 0.00071 0.00000 -0.00003 -0.00095 0.00000 211 15 H 1S 0.00019 -0.00003 -0.00003 -0.00038 0.00034 212 2S -0.00134 -0.00030 0.00002 0.00045 -0.00098 213 16 H 1S 0.00012 -0.00001 -0.00002 -0.00032 -0.00004 214 2S -0.00037 0.00027 -0.00023 -0.00052 -0.00023 215 17 H 1S 0.00012 0.00001 -0.00002 -0.00032 0.00004 216 2S -0.00037 -0.00027 -0.00023 -0.00053 0.00023 217 18 H 1S 0.00019 0.00003 -0.00003 -0.00038 -0.00034 218 2S -0.00133 0.00029 0.00001 0.00045 0.00098 106 107 108 109 110 106 8D 0 0.05708 107 8D+1 0.00000 0.05957 108 8D-1 -0.00029 0.00000 0.05875 109 8D+2 -0.00036 0.00000 -0.00021 0.05666 110 8D-2 0.00000 0.00024 0.00000 0.00000 0.05785 111 6 Ag 1S -0.00094 -0.00019 -0.00031 -0.00144 0.00192 112 2S -0.00385 -0.00060 -0.00112 -0.00702 0.00258 113 3S -0.01310 -0.00443 -0.00119 -0.01392 0.01304 114 4PX 0.00093 0.00007 0.00034 0.00256 -0.00115 115 4PY 0.00167 0.00037 0.00044 0.00041 -0.00321 116 4PZ -0.00040 0.00108 0.00187 -0.00022 0.00026 117 5PX -0.00402 -0.00036 -0.00137 -0.00567 0.00321 118 5PY -0.00568 -0.00190 -0.00152 -0.00484 0.01150 119 5PZ 0.00132 -0.00276 -0.00580 0.00093 -0.00104 120 6PX 0.00052 -0.00138 -0.00111 0.00184 0.00433 121 6PY -0.00267 -0.00154 -0.00145 -0.00243 0.00115 122 6PZ 0.00040 -0.00134 -0.00093 0.00053 0.00008 123 7D 0 -0.00067 -0.00048 -0.00039 0.00038 0.00120 124 7D+1 0.00000 -0.00026 0.00054 -0.00083 0.00027 125 7D-1 -0.00048 0.00170 0.00162 0.00019 0.00059 126 7D+2 -0.00111 -0.00029 0.00004 0.00255 0.00390 127 7D-2 -0.00090 0.00009 0.00056 0.00735 -0.00061 128 8D 0 0.00054 0.00006 0.00017 0.00059 -0.00021 129 8D+1 0.00016 -0.00014 -0.00077 -0.00012 0.00007 130 8D-1 0.00017 -0.00029 -0.00072 0.00023 -0.00010 131 8D+2 -0.00018 0.00023 0.00017 0.00066 -0.00016 132 8D-2 -0.00064 0.00003 -0.00003 0.00179 0.00001 133 7 Ag 1S -0.00042 -0.00012 -0.00006 0.00024 0.00008 134 2S 0.00223 0.00049 0.00017 -0.00197 -0.00734 135 3S 0.00442 -0.00458 -0.00124 0.00148 -0.00315 136 4PX -0.00027 -0.00010 -0.00011 -0.00032 0.00046 137 4PY -0.00031 -0.00004 0.00004 0.00055 -0.00037 138 4PZ -0.00006 0.00007 0.00001 0.00000 0.00006 139 5PX 0.00014 -0.00063 -0.00032 0.00105 -0.00056 140 5PY -0.00003 -0.00081 -0.00033 0.00007 0.00116 141 5PZ 0.00004 0.00045 0.00015 0.00012 0.00012 142 6PX -0.00058 -0.00354 -0.00159 0.00171 0.00167 143 6PY 0.00115 0.00058 0.00095 -0.00080 -0.00057 144 6PZ 0.00008 0.00086 0.00065 0.00002 0.00009 145 7D 0 0.00039 0.00028 0.00028 0.00011 0.00106 146 7D+1 -0.00046 0.00151 0.00094 0.00005 0.00033 147 7D-1 -0.00004 0.00121 0.00017 0.00016 -0.00002 148 7D+2 0.00063 -0.00017 -0.00040 -0.00106 -0.00008 149 7D-2 -0.00011 -0.00022 -0.00019 -0.00130 -0.00231 150 8D 0 0.00020 0.00020 0.00015 -0.00008 0.00029 151 8D+1 -0.00015 0.00068 0.00043 0.00003 0.00019 152 8D-1 0.00000 0.00051 0.00012 0.00006 0.00001 153 8D+2 0.00024 -0.00010 -0.00017 -0.00051 -0.00010 154 8D-2 0.00000 -0.00018 -0.00014 -0.00030 -0.00077 155 8 N 1S 0.00019 0.00000 -0.00002 -0.00036 0.00000 156 2S -0.00042 0.00000 0.00006 0.00077 0.00000 157 3S -0.00024 0.00000 -0.00003 0.00117 0.00000 158 4PX -0.00089 0.00000 0.00010 0.00167 0.00000 159 4PY 0.00000 0.00002 0.00000 0.00000 -0.00016 160 4PZ 0.00000 -0.00004 0.00000 0.00000 -0.00008 161 5PX -0.00183 -0.00001 0.00011 0.00285 0.00000 162 5PY 0.00000 0.00014 0.00000 0.00000 0.00000 163 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 164 9 C 1S 0.00002 0.00001 0.00001 -0.00003 -0.00009 165 2S -0.00005 -0.00001 -0.00004 0.00005 0.00024 166 3S 0.00011 -0.00018 0.00027 0.00043 0.00079 167 4PX -0.00003 0.00000 0.00000 0.00017 0.00015 168 4PY 0.00027 0.00000 -0.00002 -0.00061 -0.00006 169 4PZ 0.00005 0.00006 -0.00001 -0.00011 -0.00001 170 5PX -0.00032 0.00039 -0.00015 -0.00012 -0.00004 171 5PY -0.00062 -0.00009 0.00012 0.00066 -0.00036 172 5PZ -0.00008 -0.00010 -0.00005 0.00007 -0.00009 173 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 174 2S 0.00004 0.00000 0.00001 0.00003 -0.00009 175 3S -0.00052 0.00006 -0.00014 0.00009 -0.00012 176 4PX -0.00014 -0.00002 0.00001 0.00017 -0.00001 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00000 178 4PZ 0.00000 0.00001 -0.00002 -0.00002 0.00000 179 5PX -0.00061 0.00037 -0.00006 0.00051 -0.00037 180 5PY 0.00009 -0.00006 -0.00013 -0.00032 0.00014 181 5PZ 0.00002 0.00006 0.00000 -0.00005 0.00005 182 11 C 1S 0.00002 0.00000 0.00000 -0.00001 0.00000 183 2S -0.00002 0.00000 -0.00002 0.00005 0.00000 184 3S -0.00043 0.00000 0.00020 0.00088 0.00000 185 4PX -0.00006 0.00000 -0.00001 0.00015 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00002 188 5PX 0.00051 0.00000 0.00004 -0.00040 0.00000 189 5PY 0.00000 -0.00040 0.00000 0.00000 0.00031 190 5PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 191 12 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00004 192 2S 0.00004 0.00000 0.00001 0.00003 0.00009 193 3S -0.00052 -0.00006 -0.00014 0.00009 0.00012 194 4PX -0.00014 0.00001 0.00001 0.00017 0.00001 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00000 196 4PZ 0.00000 0.00001 0.00002 0.00002 0.00001 197 5PX -0.00061 -0.00037 -0.00006 0.00051 0.00037 198 5PY -0.00009 -0.00006 0.00013 0.00032 0.00014 199 5PZ -0.00002 0.00006 0.00000 0.00005 0.00005 200 13 C 1S 0.00002 -0.00001 0.00001 -0.00003 0.00009 201 2S -0.00005 0.00001 -0.00004 0.00005 -0.00024 202 3S 0.00011 0.00017 0.00027 0.00043 -0.00079 203 4PX -0.00003 0.00000 0.00000 0.00017 -0.00015 204 4PY -0.00027 0.00000 0.00002 0.00061 -0.00006 205 4PZ -0.00005 0.00006 0.00001 0.00011 -0.00001 206 5PX -0.00032 -0.00039 -0.00015 -0.00012 0.00004 207 5PY 0.00062 -0.00009 -0.00012 -0.00065 -0.00036 208 5PZ 0.00008 -0.00010 0.00005 -0.00007 -0.00009 209 14 H 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 210 2S 0.00027 0.00000 0.00000 -0.00035 0.00000 211 15 H 1S -0.00001 0.00000 -0.00001 0.00003 0.00001 212 2S -0.00027 -0.00007 0.00001 0.00011 -0.00046 213 16 H 1S 0.00011 0.00000 0.00000 -0.00014 -0.00004 214 2S 0.00001 0.00008 -0.00006 -0.00022 -0.00007 215 17 H 1S 0.00011 0.00000 0.00000 -0.00014 0.00004 216 2S 0.00001 -0.00008 -0.00006 -0.00022 0.00007 217 18 H 1S -0.00001 0.00000 -0.00001 0.00003 -0.00001 218 2S -0.00027 0.00007 0.00001 0.00011 0.00046 111 112 113 114 115 111 6 Ag 1S 0.98816 112 2S -0.01180 0.17060 113 3S 0.00252 0.04565 0.04260 114 4PX 0.00000 0.00879 0.00566 1.00097 115 4PY -0.00105 -0.01830 -0.01076 0.00027 1.00073 116 4PZ 0.00010 0.00305 0.00136 0.00022 -0.00025 117 5PX 0.00274 -0.01346 -0.00783 -0.00395 -0.00108 118 5PY -0.00768 0.01432 0.01174 -0.00189 -0.00255 119 5PZ 0.00100 -0.00376 -0.00192 -0.00063 0.00069 120 6PX 0.00117 0.00405 -0.00082 0.00231 0.00094 121 6PY 0.00180 -0.00257 0.00563 0.00167 -0.00097 122 6PZ -0.00041 0.00259 -0.00028 0.00034 -0.00010 123 7D 0 -0.00124 0.02552 0.09144 0.00029 -0.00006 124 7D+1 0.00017 -0.00429 -0.01307 0.00016 0.00012 125 7D-1 -0.00009 0.00454 0.01772 0.00008 0.00011 126 7D+2 0.00009 -0.00127 0.00311 -0.00081 -0.00029 127 7D-2 0.00043 0.00018 -0.02050 -0.00028 0.00166 128 8D 0 0.00249 0.00485 0.02364 -0.00044 0.00066 129 8D+1 -0.00030 -0.00098 -0.00352 0.00025 0.00000 130 8D-1 0.00044 0.00091 0.00483 0.00002 0.00017 131 8D+2 0.00063 -0.00110 0.00073 0.00059 -0.00009 132 8D-2 0.00026 0.00007 -0.00565 0.00001 0.00033 133 7 Ag 1S 0.00029 0.00075 -0.00376 0.00057 -0.00002 134 2S 0.00066 0.09779 0.02182 0.01802 -0.00125 135 3S -0.00444 0.01492 -0.00856 0.00267 -0.00082 136 4PX -0.00054 -0.01515 -0.00200 0.00049 0.00138 137 4PY -0.00004 -0.00245 -0.00213 -0.00161 -0.00054 138 4PZ -0.00005 -0.00162 -0.00017 -0.00007 0.00009 139 5PX 0.00340 0.02399 0.00135 -0.00265 -0.00200 140 5PY -0.00180 -0.00562 -0.00030 0.00219 0.00037 141 5PZ 0.00019 0.00209 -0.00036 0.00001 -0.00020 142 6PX -0.00189 0.00384 -0.00243 0.00136 0.00066 143 6PY -0.00068 -0.00495 -0.00223 -0.00197 -0.00067 144 6PZ 0.00013 -0.00213 -0.00113 -0.00011 0.00024 145 7D 0 0.00008 -0.00646 -0.03750 -0.00706 -0.00020 146 7D+1 0.00009 0.00579 0.01600 0.00498 0.00048 147 7D-1 -0.00019 -0.00123 0.00401 -0.00041 -0.00128 148 7D+2 -0.00034 0.01936 0.05935 0.01741 0.00318 149 7D-2 -0.00132 -0.01229 -0.02003 0.00042 -0.00823 150 8D 0 -0.00078 -0.00245 -0.01018 -0.00123 -0.00013 151 8D+1 0.00049 0.00146 0.00433 0.00085 0.00013 152 8D-1 -0.00011 -0.00027 0.00118 -0.00003 -0.00032 153 8D+2 0.00192 0.00433 0.01607 0.00281 0.00084 154 8D-2 -0.00015 -0.00435 -0.00559 0.00003 -0.00177 155 8 N 1S -0.00013 -0.00097 0.00184 0.00074 0.00030 156 2S 0.00028 0.00197 -0.00347 -0.00177 -0.00074 157 3S -0.00050 0.00503 -0.00462 -0.00279 -0.00134 158 4PX 0.00010 0.00259 -0.00871 -0.00385 -0.00134 159 4PY -0.00011 0.00044 0.00872 0.00004 0.00001 160 4PZ -0.00004 -0.00001 0.00433 0.00002 -0.00002 161 5PX 0.00083 0.00231 -0.00515 -0.00336 -0.00101 162 5PY -0.00004 -0.00199 -0.00069 0.00006 -0.00016 163 5PZ -0.00001 -0.00025 0.00135 0.00002 -0.00001 164 9 C 1S 0.00002 0.00070 -0.00078 0.00005 0.00003 165 2S 0.00013 -0.00171 -0.00076 -0.00015 -0.00002 166 3S -0.00075 -0.00623 -0.00426 -0.00125 -0.00071 167 4PX -0.00011 -0.00195 0.00198 -0.00014 -0.00012 168 4PY 0.00012 0.00044 -0.00736 0.00142 0.00050 169 4PZ -0.00001 -0.00035 -0.00049 0.00017 0.00005 170 5PX 0.00071 -0.00234 -0.00167 -0.00013 0.00005 171 5PY 0.00090 0.00413 0.00024 0.00030 -0.00015 172 5PZ 0.00015 0.00032 -0.00007 0.00003 0.00000 173 10 C 1S 0.00010 -0.00026 -0.00113 0.00008 0.00005 174 2S -0.00025 0.00086 0.00130 -0.00021 -0.00012 175 3S 0.00104 0.00302 -0.00126 -0.00029 -0.00023 176 4PX 0.00021 0.00189 -0.00485 -0.00053 -0.00016 177 4PY 0.00007 -0.00007 0.00125 -0.00004 0.00001 178 4PZ 0.00001 -0.00004 -0.00071 -0.00003 0.00000 179 5PX 0.00065 0.00122 0.00015 -0.00047 -0.00006 180 5PY -0.00022 -0.00113 0.00074 0.00050 0.00029 181 5PZ -0.00005 -0.00023 -0.00038 0.00006 0.00003 182 11 C 1S 0.00004 -0.00013 -0.00105 0.00008 0.00005 183 2S -0.00009 0.00032 0.00142 -0.00015 -0.00012 184 3S 0.00040 0.00222 0.00005 -0.00135 -0.00057 185 4PX -0.00008 0.00028 0.00215 -0.00020 -0.00011 186 4PY 0.00005 0.00115 -0.00367 0.00013 0.00001 187 4PZ 0.00001 0.00050 -0.00105 0.00003 0.00002 188 5PX -0.00040 0.00005 0.00063 0.00020 0.00013 189 5PY -0.00005 0.00151 -0.00168 0.00015 -0.00016 190 5PZ 0.00002 0.00046 -0.00034 0.00003 0.00000 191 12 C 1S 0.00011 0.00046 -0.00101 0.00015 0.00006 192 2S -0.00019 -0.00074 0.00042 -0.00039 -0.00012 193 3S 0.00052 -0.00232 0.00033 -0.00076 -0.00038 194 4PX -0.00002 -0.00175 0.00279 -0.00083 -0.00024 195 4PY 0.00004 0.00017 -0.00176 0.00001 0.00001 196 4PZ -0.00001 -0.00006 0.00023 0.00000 0.00000 197 5PX 0.00028 -0.00021 -0.00177 -0.00058 -0.00042 198 5PY 0.00026 -0.00019 -0.00019 -0.00056 -0.00001 199 5PZ 0.00000 -0.00011 -0.00011 -0.00007 -0.00001 200 13 C 1S -0.00004 -0.00113 -0.00186 -0.00012 0.00000 201 2S 0.00004 0.00264 0.00419 0.00029 -0.00005 202 3S 0.00020 0.00971 0.00573 -0.00018 0.00002 203 4PX 0.00013 0.00392 -0.00171 0.00035 -0.00002 204 4PY 0.00019 0.00379 -0.01056 -0.00094 -0.00050 205 4PZ -0.00002 0.00012 0.00058 -0.00014 -0.00010 206 5PX 0.00047 0.00215 0.00108 0.00004 -0.00020 207 5PY -0.00048 0.00643 0.00095 0.00059 -0.00045 208 5PZ -0.00002 0.00053 0.00076 0.00006 -0.00004 209 14 H 1S 0.00003 -0.00015 -0.00066 -0.00001 0.00001 210 2S -0.00016 -0.00050 -0.00049 0.00025 0.00019 211 15 H 1S -0.00015 -0.00135 0.00483 0.00012 0.00005 212 2S 0.00043 0.00312 0.00707 0.00132 0.00044 213 16 H 1S -0.00015 -0.00026 0.00096 0.00030 0.00009 214 2S -0.00008 -0.00106 0.00126 0.00072 0.00038 215 17 H 1S -0.00005 -0.00036 -0.00045 0.00024 0.00012 216 2S -0.00009 -0.00050 -0.00015 0.00068 0.00019 217 18 H 1S 0.00008 0.00126 -0.00321 0.00034 0.00010 218 2S 0.00011 -0.00588 -0.00441 0.00056 0.00061 116 117 118 119 120 116 4PZ 0.99823 117 5PX -0.00061 0.01265 118 5PY 0.00051 0.00273 0.00937 119 5PZ 0.00503 0.00059 -0.00050 0.00206 120 6PX 0.00034 0.00272 0.00222 -0.00052 0.00760 121 6PY 0.00016 0.00129 0.00251 -0.00036 0.00314 122 6PZ -0.00153 -0.00012 0.00000 0.00027 0.00052 123 7D 0 0.00017 -0.00953 0.02406 -0.00313 -0.01825 124 7D+1 0.00065 0.00659 -0.00039 -0.00222 0.02470 125 7D-1 0.00018 -0.00087 0.00452 -0.00641 0.00803 126 7D+2 0.00005 0.01853 0.02380 0.00083 0.03207 127 7D-2 0.00006 -0.02387 -0.00537 0.00034 -0.02285 128 8D 0 -0.00023 -0.00216 0.00619 -0.00084 -0.00495 129 8D+1 0.00010 0.00177 -0.00007 -0.00080 0.00706 130 8D-1 0.00081 -0.00024 0.00119 -0.00151 0.00227 131 8D+2 0.00005 0.00495 0.00636 0.00024 0.00870 132 8D-2 0.00002 -0.00661 -0.00167 0.00008 -0.00640 133 7 Ag 1S 0.00005 -0.00350 -0.00184 -0.00019 0.00236 134 2S 0.00175 -0.02988 -0.00678 -0.00228 -0.00142 135 3S 0.00003 -0.00328 -0.00192 0.00044 0.00306 136 4PX -0.00006 -0.00245 -0.00228 0.00002 0.00251 137 4PY -0.00010 0.00245 0.00032 0.00022 -0.00075 138 4PZ -0.00018 0.00007 -0.00005 -0.00022 0.00020 139 5PX 0.00003 0.00095 0.00173 -0.00031 0.00312 140 5PY 0.00002 -0.00182 -0.00019 0.00002 -0.00038 141 5PZ -0.00021 -0.00035 -0.00001 0.00031 -0.00006 142 6PX 0.00018 0.00437 0.00097 -0.00012 0.00663 143 6PY -0.00017 -0.00043 0.00000 0.00038 -0.00251 144 6PZ 0.00049 0.00089 0.00006 -0.00037 0.00053 145 7D 0 -0.00254 0.01986 0.00312 0.00711 0.00682 146 7D+1 -0.00672 -0.01499 -0.00207 0.01855 -0.02050 147 7D-1 0.00003 -0.00002 0.00254 -0.00146 0.00650 148 7D+2 0.00277 -0.04634 -0.00034 -0.00790 -0.00074 149 7D-2 -0.00001 0.00357 0.01164 0.00014 -0.00081 150 8D 0 -0.00053 0.00568 0.00102 0.00200 0.00172 151 8D+1 -0.00166 -0.00419 -0.00062 0.00526 -0.00583 152 8D-1 -0.00004 -0.00004 0.00071 -0.00039 0.00189 153 8D+2 0.00047 -0.01270 -0.00009 -0.00219 0.00018 154 8D-2 -0.00003 0.00103 0.00311 0.00006 -0.00011 155 8 N 1S 0.00002 -0.00157 -0.00020 -0.00007 -0.00242 156 2S -0.00005 0.00379 0.00046 0.00020 0.00421 157 3S -0.00001 0.00661 0.00117 0.00028 0.00692 158 4PX -0.00012 0.00916 0.00003 0.00049 0.01196 159 4PY 0.00001 -0.00111 0.00032 -0.00019 0.01088 160 4PZ -0.00006 -0.00039 0.00058 0.00017 -0.00089 161 5PX -0.00017 0.00673 0.00050 0.00036 0.00714 162 5PY 0.00005 -0.00009 0.00061 -0.00009 -0.00368 163 5PZ -0.00001 -0.00015 0.00030 0.00013 -0.00153 164 9 C 1S 0.00001 0.00025 -0.00027 0.00002 0.00331 165 2S -0.00002 -0.00017 0.00031 -0.00003 -0.00464 166 3S -0.00006 0.00265 0.00164 0.00020 -0.00716 167 4PX -0.00002 0.00024 0.00153 -0.00003 -0.01520 168 4PY 0.00007 -0.00202 -0.00135 -0.00001 -0.00262 169 4PZ -0.00006 -0.00020 -0.00008 0.00026 -0.00040 170 5PX -0.00004 0.00026 0.00024 0.00002 -0.00339 171 5PY 0.00002 -0.00141 -0.00042 -0.00012 -0.00160 172 5PZ -0.00007 -0.00011 -0.00003 0.00005 -0.00005 173 10 C 1S 0.00000 -0.00025 0.00011 -0.00003 -0.00036 174 2S 0.00001 0.00065 -0.00015 0.00005 0.00174 175 3S 0.00002 0.00065 -0.00048 0.00000 0.00263 176 4PX 0.00000 0.00103 -0.00119 0.00007 0.01240 177 4PY -0.00001 -0.00005 0.00027 0.00000 -0.00831 178 4PZ 0.00000 0.00016 -0.00016 0.00011 -0.00019 179 5PX -0.00004 0.00066 0.00000 0.00001 0.00172 180 5PY 0.00004 -0.00060 -0.00021 -0.00006 0.00083 181 5PZ 0.00002 0.00000 -0.00013 0.00006 0.00054 182 11 C 1S 0.00000 -0.00010 -0.00009 -0.00002 0.00116 183 2S 0.00000 0.00022 0.00019 0.00001 -0.00184 184 3S -0.00005 0.00229 0.00069 0.00011 -0.00041 185 4PX 0.00000 0.00043 0.00011 0.00005 -0.00365 186 4PY 0.00001 -0.00023 -0.00098 0.00002 0.01020 187 4PZ 0.00007 0.00004 -0.00031 -0.00015 0.00141 188 5PX 0.00001 -0.00045 -0.00004 -0.00002 -0.00076 189 5PY 0.00005 0.00010 -0.00032 0.00001 0.00200 190 5PZ 0.00003 0.00001 -0.00011 -0.00006 0.00033 191 12 C 1S 0.00001 -0.00032 -0.00005 -0.00004 0.00045 192 2S -0.00002 0.00086 0.00007 0.00008 -0.00058 193 3S -0.00007 0.00153 0.00031 0.00016 0.00117 194 4PX -0.00005 0.00168 0.00092 0.00013 -0.00139 195 4PY 0.00000 0.00021 0.00016 0.00000 -0.00504 196 4PZ 0.00003 0.00003 0.00010 -0.00026 -0.00202 197 5PX -0.00002 0.00160 0.00023 0.00013 0.00105 198 5PY -0.00002 0.00103 -0.00004 0.00008 0.00199 199 5PZ 0.00003 0.00016 -0.00001 -0.00012 -0.00014 200 13 C 1S -0.00002 0.00051 -0.00009 0.00006 -0.00147 201 2S 0.00004 -0.00097 0.00031 -0.00012 0.00207 202 3S 0.00003 -0.00056 -0.00011 -0.00018 0.00560 203 4PX 0.00006 -0.00093 -0.00054 -0.00017 0.00511 204 4PY 0.00003 0.00307 -0.00055 0.00015 -0.00037 205 4PZ -0.00004 0.00031 0.00034 -0.00011 -0.00248 206 5PX 0.00001 -0.00006 -0.00030 0.00004 0.00326 207 5PY 0.00014 -0.00100 0.00029 -0.00020 -0.00235 208 5PZ -0.00004 -0.00014 0.00018 -0.00004 -0.00113 209 14 H 1S 0.00000 -0.00004 -0.00004 0.00000 0.00176 210 2S 0.00000 -0.00055 -0.00023 -0.00001 0.00187 211 15 H 1S -0.00001 -0.00076 0.00074 -0.00009 -0.00588 212 2S 0.00005 -0.00381 -0.00023 -0.00032 -0.00467 213 16 H 1S 0.00001 -0.00043 -0.00005 -0.00001 0.00112 214 2S 0.00002 -0.00127 -0.00025 -0.00006 0.00098 215 17 H 1S 0.00001 -0.00043 -0.00014 -0.00003 -0.00296 216 2S 0.00001 -0.00127 -0.00015 -0.00006 -0.00403 217 18 H 1S 0.00003 -0.00046 -0.00049 -0.00005 0.00058 218 2S -0.00006 -0.00099 -0.00067 0.00007 -0.00130 121 122 123 124 125 121 6PY 0.00460 122 6PZ -0.00003 0.00085 123 7D 0 0.02586 -0.00166 0.75468 124 7D+1 0.01152 0.01380 -0.00006 0.75481 125 7D-1 0.01129 -0.01609 0.00007 -0.00033 0.75404 126 7D+2 0.02363 0.00126 -0.00058 -0.00077 -0.00068 127 7D-2 -0.00886 0.00098 0.00084 0.00057 -0.00055 128 8D 0 0.00710 -0.00046 0.20710 0.00074 -0.00064 129 8D+1 0.00333 0.00383 0.00055 0.21060 0.00004 130 8D-1 0.00322 -0.00448 -0.00057 -0.00012 0.21127 131 8D+2 0.00653 0.00031 0.00020 -0.00088 -0.00027 132 8D-2 -0.00242 0.00028 0.00010 0.00038 -0.00008 133 7 Ag 1S -0.00031 -0.00006 0.00015 0.00011 0.00022 134 2S -0.00319 0.00223 -0.00606 0.00472 0.00114 135 3S -0.00162 0.00106 -0.03626 0.01435 -0.00524 136 4PX 0.00244 -0.00005 0.00718 -0.00502 -0.00045 137 4PY -0.00055 -0.00017 -0.00016 0.00048 0.00131 138 4PZ 0.00019 0.00050 0.00257 0.00678 0.00010 139 5PX 0.00000 0.00080 -0.02072 0.01514 -0.00011 140 5PY 0.00029 -0.00009 0.00311 -0.00209 -0.00269 141 5PZ -0.00037 -0.00037 -0.00709 -0.01851 -0.00171 142 6PX 0.00399 0.00078 -0.01421 0.02350 0.00905 143 6PY -0.00208 -0.00032 -0.00287 -0.01168 -0.00711 144 6PZ 0.00031 -0.00035 -0.00057 -0.00499 0.00235 145 7D 0 -0.00697 0.00000 -0.00924 0.00912 -0.00009 146 7D+1 -0.01180 0.00455 0.00910 0.02303 -0.00008 147 7D-1 0.00606 0.00254 0.00018 0.00040 -0.00595 148 7D+2 0.00113 -0.00239 0.00770 -0.00900 -0.00080 149 7D-2 -0.01233 -0.00075 0.00150 -0.00040 0.00447 150 8D 0 -0.00188 -0.00007 -0.00032 0.00031 -0.00015 151 8D+1 -0.00343 0.00118 0.00031 0.00062 -0.00051 152 8D-1 0.00175 0.00067 0.00029 0.00055 -0.00068 153 8D+2 0.00055 -0.00063 0.00026 -0.00033 -0.00045 154 8D-2 -0.00327 -0.00019 0.00102 0.00027 0.00043 155 8 N 1S -0.00166 -0.00021 0.00023 -0.00027 -0.00009 156 2S 0.00258 0.00033 -0.00075 0.00064 0.00011 157 3S 0.00432 0.00060 0.00084 0.00136 0.00120 158 4PX 0.00709 0.00116 -0.00103 0.00126 0.00042 159 4PY 0.00992 0.00084 -0.00004 -0.00002 -0.00001 160 4PZ 0.00100 0.00167 0.00007 0.00022 -0.00008 161 5PX 0.00420 0.00063 -0.00362 0.00153 -0.00086 162 5PY -0.00281 -0.00051 0.00000 -0.00028 -0.00017 163 5PZ -0.00052 0.00058 -0.00007 -0.00006 0.00010 164 9 C 1S 0.00240 0.00045 0.00004 -0.00002 -0.00002 165 2S -0.00373 -0.00061 -0.00021 0.00025 0.00004 166 3S -0.00582 -0.00085 -0.00072 0.00027 0.00001 167 4PX -0.01127 -0.00135 -0.00011 0.00013 0.00009 168 4PY -0.00366 -0.00021 0.00057 -0.00068 -0.00015 169 4PZ 0.00011 -0.00045 0.00017 0.00029 -0.00026 170 5PX -0.00306 -0.00044 0.00009 -0.00126 -0.00061 171 5PY -0.00181 -0.00004 -0.00326 0.00009 -0.00094 172 5PZ 0.00005 -0.00030 -0.00027 -0.00042 0.00009 173 10 C 1S -0.00033 0.00006 0.00004 -0.00003 0.00000 174 2S 0.00132 0.00006 0.00016 0.00005 0.00004 175 3S 0.00079 0.00017 -0.00167 0.00040 0.00004 176 4PX 0.00839 0.00104 -0.00009 0.00017 0.00003 177 4PY -0.00670 -0.00093 -0.00001 -0.00002 -0.00001 178 4PZ -0.00025 -0.00123 0.00000 0.00006 0.00001 179 5PX 0.00111 0.00009 -0.00005 -0.00130 -0.00083 180 5PY 0.00095 0.00012 0.00114 0.00055 0.00073 181 5PZ 0.00036 -0.00047 0.00014 0.00034 -0.00007 182 11 C 1S 0.00124 0.00023 0.00004 -0.00004 -0.00001 183 2S -0.00216 -0.00035 0.00005 0.00012 0.00007 184 3S -0.00155 -0.00015 -0.00154 0.00013 -0.00064 185 4PX -0.00419 -0.00061 -0.00007 0.00009 0.00001 186 4PY 0.00568 0.00104 0.00016 -0.00006 -0.00005 187 4PZ 0.00059 -0.00007 -0.00006 -0.00023 0.00016 188 5PX -0.00034 -0.00005 0.00119 -0.00006 0.00019 189 5PY 0.00053 0.00025 -0.00172 0.00185 0.00078 190 5PZ 0.00004 -0.00008 -0.00024 -0.00018 0.00034 191 12 C 1S 0.00019 0.00013 0.00009 -0.00006 -0.00002 192 2S -0.00028 -0.00017 0.00010 0.00013 0.00005 193 3S 0.00156 0.00005 -0.00235 0.00055 0.00035 194 4PX 0.00269 -0.00029 -0.00031 0.00029 0.00012 195 4PY -0.00329 -0.00042 0.00007 -0.00003 -0.00001 196 4PZ -0.00136 0.00119 -0.00002 -0.00009 0.00001 197 5PX 0.00028 0.00005 -0.00342 0.00165 0.00063 198 5PY 0.00154 0.00018 -0.00027 0.00075 -0.00026 199 5PZ -0.00015 0.00045 -0.00004 0.00048 -0.00021 200 13 C 1S -0.00104 -0.00008 -0.00008 0.00004 0.00002 201 2S 0.00197 0.00015 -0.00005 0.00005 0.00002 202 3S 0.00433 0.00067 0.00195 -0.00075 -0.00083 203 4PX -0.00024 0.00067 0.00026 -0.00011 -0.00005 204 4PY -0.00495 -0.00021 0.00008 0.00023 0.00021 205 4PZ -0.00170 0.00206 0.00009 0.00040 -0.00022 206 5PX 0.00224 0.00042 -0.00329 0.00172 0.00086 207 5PY -0.00253 -0.00025 0.00084 0.00026 0.00114 208 5PZ -0.00071 0.00064 0.00022 -0.00086 0.00044 209 14 H 1S 0.00194 0.00021 0.00002 -0.00001 0.00000 210 2S 0.00242 0.00024 0.00063 -0.00007 0.00016 211 15 H 1S -0.00344 -0.00058 0.00011 -0.00005 0.00000 212 2S -0.00240 -0.00034 -0.00106 -0.00015 -0.00021 213 16 H 1S 0.00113 0.00022 0.00013 -0.00011 -0.00002 214 2S 0.00115 0.00019 0.00082 -0.00040 0.00002 215 17 H 1S -0.00257 -0.00020 0.00014 -0.00010 -0.00004 216 2S -0.00335 -0.00034 -0.00061 -0.00020 0.00017 217 18 H 1S -0.00223 0.00011 0.00019 -0.00009 -0.00003 218 2S -0.00265 -0.00017 -0.00014 -0.00093 -0.00065 126 127 128 129 130 126 7D+2 0.74877 127 7D-2 -0.00342 0.74274 128 8D 0 0.00047 -0.00017 0.05695 129 8D+1 -0.00084 0.00035 0.00036 0.05885 130 8D-1 -0.00038 -0.00007 -0.00034 0.00001 0.05927 131 8D+2 0.20700 -0.00099 0.00024 -0.00042 -0.00013 132 8D-2 -0.00144 0.20498 -0.00008 0.00016 0.00000 133 7 Ag 1S -0.00029 0.00143 -0.00077 0.00049 0.00012 134 2S 0.01639 0.01532 -0.00245 0.00109 0.00020 135 3S 0.05417 0.02515 -0.00970 0.00385 -0.00148 136 4PX -0.01656 0.00036 0.00121 -0.00083 -0.00003 137 4PY 0.00257 0.00807 -0.00008 0.00013 0.00033 138 4PZ -0.00278 -0.00007 0.00054 0.00166 -0.00003 139 5PX 0.04450 0.00402 -0.00581 0.00419 -0.00006 140 5PY 0.00118 -0.01211 0.00100 -0.00061 -0.00074 141 5PZ 0.00790 0.00036 -0.00198 -0.00522 -0.00045 142 6PX 0.00303 -0.00118 -0.00375 0.00669 0.00265 143 6PY -0.00056 0.01256 -0.00074 -0.00338 -0.00206 144 6PZ 0.00252 -0.00071 -0.00008 -0.00131 0.00061 145 7D 0 0.00765 -0.00144 -0.00029 0.00035 -0.00025 146 7D+1 -0.00870 0.00024 0.00024 0.00055 -0.00049 147 7D-1 0.00049 0.00436 0.00019 0.00054 -0.00065 148 7D+2 -0.02611 -0.00025 -0.00070 -0.00031 -0.00045 149 7D-2 0.00034 0.02927 0.00117 0.00000 0.00060 150 8D 0 -0.00062 -0.00119 0.00054 -0.00052 -0.00010 151 8D+1 -0.00024 -0.00001 -0.00055 -0.00149 -0.00027 152 8D-1 0.00038 0.00058 0.00011 0.00027 0.00010 153 8D+2 -0.00303 -0.00069 -0.00068 0.00052 -0.00018 154 8D-2 0.00195 0.00553 0.00050 0.00011 -0.00006 155 8 N 1S -0.00090 0.00086 0.00003 -0.00008 -0.00002 156 2S 0.00231 -0.00214 -0.00010 0.00016 0.00002 157 3S 0.00397 -0.00286 0.00040 0.00038 0.00032 158 4PX 0.00408 -0.00403 0.00015 0.00030 0.00012 159 4PY -0.00012 -0.00018 0.00001 -0.00003 -0.00002 160 4PZ -0.00005 0.00000 -0.00004 -0.00002 0.00001 161 5PX 0.00135 -0.00422 -0.00083 0.00041 -0.00026 162 5PY 0.00163 -0.00031 -0.00003 -0.00003 -0.00007 163 5PZ 0.00016 -0.00015 -0.00006 -0.00007 0.00004 164 9 C 1S -0.00025 -0.00007 0.00007 -0.00003 0.00000 165 2S 0.00079 0.00025 -0.00012 0.00011 0.00001 166 3S 0.00239 -0.00118 -0.00022 0.00010 -0.00002 167 4PX 0.00105 0.00012 -0.00032 0.00009 -0.00002 168 4PY -0.00235 0.00159 0.00018 -0.00018 -0.00001 169 4PZ -0.00026 0.00025 0.00004 0.00007 -0.00007 170 5PX 0.00128 -0.00130 0.00006 -0.00033 -0.00018 171 5PY -0.00029 -0.00200 -0.00100 0.00003 -0.00029 172 5PZ -0.00003 -0.00004 -0.00008 -0.00010 0.00002 173 10 C 1S -0.00006 0.00018 -0.00007 0.00001 -0.00001 174 2S 0.00013 -0.00037 0.00017 -0.00001 0.00002 175 3S 0.00068 -0.00215 -0.00034 0.00011 0.00003 176 4PX 0.00014 -0.00080 0.00020 0.00003 0.00004 177 4PY -0.00004 0.00001 0.00001 0.00002 0.00001 178 4PZ 0.00002 -0.00004 0.00002 0.00004 -0.00001 179 5PX 0.00105 -0.00077 0.00001 -0.00036 -0.00024 180 5PY -0.00177 0.00152 0.00031 0.00017 0.00022 181 5PZ -0.00021 0.00016 0.00005 0.00010 -0.00003 182 11 C 1S -0.00016 0.00014 -0.00002 -0.00001 -0.00001 183 2S 0.00038 -0.00025 0.00003 0.00005 0.00003 184 3S 0.00173 -0.00239 -0.00040 0.00003 -0.00019 185 4PX 0.00036 -0.00033 0.00004 0.00002 0.00002 186 4PY -0.00027 -0.00005 0.00010 -0.00002 0.00001 187 4PZ -0.00009 -0.00007 0.00001 -0.00004 0.00004 188 5PX -0.00023 0.00062 0.00034 -0.00003 0.00006 189 5PY -0.00108 -0.00066 -0.00047 0.00052 0.00024 190 5PZ -0.00015 -0.00012 -0.00006 -0.00004 0.00010 191 12 C 1S -0.00019 0.00009 -0.00003 0.00000 -0.00001 192 2S 0.00042 -0.00028 0.00013 0.00003 0.00002 193 3S 0.00214 -0.00002 -0.00051 0.00012 0.00012 194 4PX 0.00083 -0.00039 0.00003 0.00003 0.00001 195 4PY 0.00003 0.00000 -0.00005 0.00001 -0.00001 196 4PZ 0.00002 0.00002 -0.00001 -0.00001 -0.00001 197 5PX 0.00028 -0.00111 -0.00088 0.00045 0.00019 198 5PY -0.00068 -0.00053 -0.00001 0.00019 -0.00006 199 5PZ -0.00014 -0.00002 0.00000 0.00015 -0.00007 200 13 C 1S 0.00008 0.00012 0.00000 0.00000 0.00001 201 2S -0.00016 -0.00033 -0.00010 0.00002 -0.00001 202 3S -0.00123 -0.00163 0.00040 -0.00023 -0.00027 203 4PX -0.00007 -0.00050 -0.00009 0.00002 -0.00001 204 4PY 0.00133 -0.00140 0.00004 0.00012 0.00006 205 4PZ 0.00023 -0.00010 0.00000 0.00010 -0.00006 206 5PX 0.00022 -0.00036 -0.00088 0.00045 0.00027 207 5PY 0.00172 -0.00078 0.00009 0.00012 0.00029 208 5PZ 0.00044 -0.00006 0.00003 -0.00025 0.00012 209 14 H 1S -0.00008 0.00004 0.00001 0.00000 0.00000 210 2S -0.00056 0.00076 0.00020 -0.00003 0.00005 211 15 H 1S -0.00003 0.00028 -0.00011 0.00001 -0.00002 212 2S -0.00223 0.00126 -0.00054 -0.00001 -0.00008 213 16 H 1S -0.00034 0.00030 0.00002 -0.00005 -0.00001 214 2S -0.00149 0.00151 0.00018 -0.00011 0.00001 215 17 H 1S -0.00029 0.00027 0.00001 -0.00001 -0.00001 216 2S -0.00061 0.00059 -0.00024 -0.00004 0.00005 217 18 H 1S -0.00028 0.00010 -0.00002 0.00001 -0.00001 218 2S -0.00193 0.00180 -0.00003 -0.00025 -0.00015 131 132 133 134 135 131 8D+2 0.05733 132 8D-2 -0.00044 0.05663 133 7 Ag 1S 0.00196 0.00026 0.98777 134 2S 0.00326 0.00561 -0.01204 0.18476 135 3S 0.01454 0.00707 0.00098 0.04915 0.04169 136 4PX -0.00242 0.00004 -0.00004 -0.01027 -0.00537 137 4PY 0.00070 0.00173 -0.00111 -0.01892 -0.01222 138 4PZ -0.00046 -0.00004 -0.00010 -0.00296 -0.00132 139 5PX 0.01199 0.00115 -0.00270 0.01397 0.00664 140 5PY 0.00040 -0.00326 -0.00843 0.01296 0.01178 141 5PZ 0.00216 0.00011 -0.00095 0.00362 0.00178 142 6PX 0.00048 -0.00024 0.00015 -0.00511 0.00041 143 6PY 0.00004 0.00332 0.00157 -0.00357 0.00541 144 6PZ 0.00068 -0.00019 0.00042 -0.00270 0.00024 145 7D 0 0.00033 -0.00133 -0.00153 0.02559 0.09426 146 7D+1 -0.00018 -0.00026 0.00017 -0.00477 -0.01445 147 7D-1 0.00037 0.00045 0.00007 -0.00421 -0.01557 148 7D+2 -0.00282 -0.00180 0.00068 0.00287 0.00821 149 7D-2 0.00113 0.00564 -0.00066 -0.00385 0.01477 150 8D 0 -0.00063 -0.00060 0.00254 0.00471 0.02450 151 8D+1 0.00055 -0.00010 -0.00031 -0.00107 -0.00389 152 8D-1 0.00017 -0.00005 -0.00039 -0.00090 -0.00428 153 8D+2 0.00039 -0.00067 0.00091 0.00056 0.00235 154 8D-2 0.00082 0.00085 -0.00032 -0.00097 0.00417 155 8 N 1S -0.00029 0.00027 -0.00004 0.00442 0.00041 156 2S 0.00071 -0.00061 -0.00017 -0.01014 0.00001 157 3S 0.00117 -0.00091 0.00036 -0.01882 -0.00119 158 4PX 0.00111 -0.00111 -0.00034 -0.02040 0.00369 159 4PY 0.00000 0.00000 0.00022 0.00018 -0.00419 160 4PZ -0.00002 -0.00001 0.00003 0.00005 0.00125 161 5PX 0.00044 -0.00129 0.00097 -0.02020 -0.00062 162 5PY 0.00054 -0.00017 -0.00249 -0.00275 0.00049 163 5PZ 0.00006 -0.00006 -0.00036 -0.00032 0.00087 164 9 C 1S -0.00010 0.00002 0.00003 0.00081 0.00103 165 2S 0.00027 0.00001 -0.00007 -0.00203 -0.00061 166 3S 0.00067 -0.00051 0.00012 -0.01278 0.00057 167 4PX 0.00016 -0.00001 -0.00040 -0.00285 -0.00473 168 4PY -0.00059 0.00046 0.00013 0.00912 0.00829 169 4PZ -0.00008 0.00011 -0.00004 0.00081 0.00271 170 5PX 0.00046 -0.00043 -0.00376 -0.00188 0.00056 171 5PY -0.00004 -0.00058 -0.00124 0.00486 0.00143 172 5PZ -0.00001 0.00000 -0.00019 0.00047 0.00091 173 10 C 1S -0.00001 0.00002 -0.00011 0.00017 0.00046 174 2S 0.00004 -0.00008 0.00021 -0.00098 0.00026 175 3S 0.00026 -0.00058 -0.00166 0.00042 0.00400 176 4PX 0.00019 -0.00023 0.00029 -0.00128 0.00435 177 4PY -0.00003 -0.00002 -0.00017 0.00003 0.00526 178 4PZ 0.00000 0.00003 -0.00006 -0.00016 0.00143 179 5PX 0.00039 -0.00026 -0.00171 -0.00289 -0.00183 180 5PY -0.00052 0.00047 0.00143 0.00177 0.00083 181 5PZ -0.00006 0.00007 0.00019 0.00004 0.00018 182 11 C 1S -0.00006 0.00003 0.00006 0.00069 0.00025 183 2S 0.00013 -0.00008 -0.00013 -0.00151 -0.00013 184 3S 0.00048 -0.00073 0.00031 -0.00732 -0.00069 185 4PX 0.00008 -0.00005 -0.00001 -0.00143 -0.00013 186 4PY 0.00003 0.00000 0.00020 0.00081 -0.00013 187 4PZ -0.00001 0.00000 0.00005 0.00044 -0.00023 188 5PX -0.00010 0.00019 -0.00022 0.00215 0.00001 189 5PY -0.00036 -0.00014 0.00186 0.00154 0.00388 190 5PZ -0.00005 -0.00002 0.00025 0.00046 0.00046 191 12 C 1S -0.00007 0.00003 0.00007 0.00091 0.00164 192 2S 0.00016 -0.00009 -0.00024 -0.00232 -0.00229 193 3S 0.00062 0.00004 0.00133 -0.00226 -0.00195 194 4PX 0.00019 -0.00014 -0.00006 -0.00374 -0.01167 195 4PY -0.00003 -0.00004 -0.00022 0.00015 0.00807 196 4PZ 0.00000 -0.00001 0.00002 0.00005 0.00027 197 5PX 0.00004 -0.00030 0.00212 -0.00327 0.00179 198 5PY -0.00023 -0.00010 0.00176 -0.00172 0.00091 199 5PZ -0.00004 0.00000 0.00024 -0.00022 -0.00019 200 13 C 1S 0.00003 0.00005 -0.00018 -0.00077 0.00236 201 2S -0.00009 -0.00012 0.00033 0.00117 -0.00521 202 3S -0.00042 -0.00048 0.00028 0.00176 -0.00654 203 4PX -0.00002 -0.00013 0.00015 0.00109 0.01140 204 4PY 0.00030 -0.00047 -0.00009 -0.00542 0.01072 205 4PZ 0.00005 -0.00006 0.00002 -0.00102 0.00127 206 5PX -0.00006 0.00003 0.00350 0.00520 0.00195 207 5PY 0.00047 -0.00028 -0.00208 0.00333 0.00084 208 5PZ 0.00012 -0.00004 -0.00020 0.00011 -0.00017 209 14 H 1S 0.00000 -0.00001 -0.00001 0.00015 -0.00038 210 2S -0.00015 0.00022 -0.00015 0.00262 -0.00027 211 15 H 1S -0.00007 0.00008 0.00001 0.00003 -0.00457 212 2S -0.00066 0.00043 0.00001 0.01038 -0.00281 213 16 H 1S -0.00012 0.00012 0.00007 0.00142 -0.00297 214 2S -0.00043 0.00047 0.00038 0.00324 -0.00269 215 17 H 1S -0.00008 0.00008 -0.00012 0.00123 0.00518 216 2S -0.00017 0.00016 -0.00044 0.00305 0.00484 217 18 H 1S -0.00012 0.00001 0.00009 0.00143 0.00574 218 2S -0.00052 0.00053 0.00009 0.00140 0.00557 136 137 138 139 140 136 4PX 1.00047 137 4PY 0.00011 1.00055 138 4PZ 0.00022 0.00023 0.99820 139 5PX -0.00322 0.00055 -0.00061 0.01128 140 5PY 0.00146 -0.00251 -0.00043 -0.00198 0.00879 141 5PZ -0.00064 -0.00063 0.00510 0.00059 0.00039 142 6PX 0.00302 0.00025 0.00048 0.00236 -0.00230 143 6PY -0.00214 -0.00131 -0.00019 -0.00100 0.00269 144 6PZ 0.00042 0.00013 -0.00152 -0.00015 0.00000 145 7D 0 -0.00032 -0.00002 -0.00017 0.01111 0.02510 146 7D+1 -0.00027 0.00022 -0.00040 -0.00592 -0.00068 147 7D-1 0.00015 -0.00017 0.00022 -0.00127 -0.00377 148 7D+2 0.00002 0.00014 -0.00008 -0.01763 0.02439 149 7D-2 -0.00030 -0.00121 0.00007 -0.02611 0.00426 150 8D 0 0.00035 0.00076 0.00021 0.00266 0.00648 151 8D+1 -0.00030 0.00003 0.00001 -0.00157 -0.00016 152 8D-1 0.00004 -0.00016 0.00085 -0.00035 -0.00100 153 8D+2 -0.00076 0.00003 -0.00007 -0.00473 0.00661 154 8D-2 -0.00016 -0.00006 0.00002 -0.00709 0.00129 155 8 N 1S -0.00038 -0.00054 -0.00005 0.00008 0.00054 156 2S 0.00111 0.00112 0.00011 -0.00004 -0.00107 157 3S 0.00006 0.00288 0.00022 0.00062 -0.00245 158 4PX 0.00272 0.00179 0.00018 -0.00177 -0.00095 159 4PY 0.00013 0.00041 0.00008 -0.00264 -0.00121 160 4PZ 0.00008 0.00004 -0.00040 -0.00052 0.00027 161 5PX 0.00108 0.00222 0.00020 -0.00050 -0.00201 162 5PY 0.00077 -0.00173 -0.00011 -0.00029 0.00092 163 5PZ 0.00014 -0.00025 -0.00004 -0.00011 0.00030 164 9 C 1S 0.00000 0.00002 -0.00001 0.00017 -0.00015 165 2S 0.00001 0.00002 0.00003 -0.00035 0.00068 166 3S -0.00037 -0.00062 0.00006 0.00017 0.00135 167 4PX 0.00001 0.00011 0.00005 0.00243 -0.00054 168 4PY -0.00086 -0.00127 -0.00010 0.00157 0.00236 169 4PZ -0.00002 -0.00018 -0.00035 0.00003 0.00071 170 5PX 0.00213 -0.00164 -0.00010 -0.00088 0.00057 171 5PY 0.00053 -0.00092 -0.00008 0.00082 0.00003 172 5PZ 0.00015 -0.00012 -0.00032 0.00003 0.00018 173 10 C 1S -0.00003 -0.00007 0.00000 -0.00004 0.00021 174 2S -0.00002 0.00022 0.00001 -0.00007 -0.00035 175 3S 0.00150 -0.00002 -0.00001 -0.00097 0.00002 176 4PX 0.00036 0.00023 0.00000 -0.00256 0.00067 177 4PY 0.00017 0.00002 0.00000 -0.00042 0.00127 178 4PZ 0.00002 0.00002 0.00009 -0.00003 0.00027 179 5PX 0.00103 -0.00018 -0.00004 -0.00039 -0.00068 180 5PY -0.00050 0.00062 0.00006 -0.00087 0.00050 181 5PZ -0.00008 0.00009 0.00017 -0.00010 0.00007 182 11 C 1S -0.00001 -0.00010 -0.00001 -0.00024 0.00009 183 2S 0.00000 0.00025 0.00002 0.00026 -0.00011 184 3S 0.00000 0.00104 0.00006 0.00083 -0.00099 185 4PX 0.00002 0.00031 0.00002 0.00067 -0.00009 186 4PY -0.00031 0.00002 -0.00006 -0.00043 -0.00013 187 4PZ -0.00012 0.00002 0.00029 0.00008 -0.00016 188 5PX -0.00015 -0.00046 -0.00005 0.00026 0.00014 189 5PY -0.00066 0.00079 0.00007 -0.00013 0.00045 190 5PZ -0.00013 0.00011 0.00012 0.00006 -0.00001 191 12 C 1S -0.00018 0.00002 -0.00001 -0.00029 0.00040 192 2S 0.00042 0.00003 0.00002 0.00024 -0.00050 193 3S 0.00106 -0.00006 0.00011 -0.00099 0.00070 194 4PX 0.00111 -0.00023 0.00003 0.00084 -0.00129 195 4PY -0.00003 0.00001 -0.00001 -0.00060 0.00091 196 4PZ -0.00002 -0.00001 0.00007 -0.00008 -0.00003 197 5PX 0.00004 0.00088 0.00014 -0.00040 0.00049 198 5PY -0.00029 0.00107 0.00010 -0.00049 -0.00011 199 5PZ -0.00003 0.00012 -0.00003 -0.00007 -0.00007 200 13 C 1S 0.00031 -0.00019 0.00000 -0.00034 0.00040 201 2S -0.00078 0.00049 0.00001 0.00109 -0.00154 202 3S -0.00161 0.00205 -0.00002 0.00243 -0.00400 203 4PX -0.00116 0.00098 0.00001 -0.00105 0.00082 204 4PY -0.00034 0.00068 0.00005 0.00138 0.00139 205 4PZ 0.00002 0.00006 -0.00031 0.00002 0.00027 206 5PX -0.00052 0.00093 0.00014 -0.00045 0.00071 207 5PY -0.00018 -0.00053 -0.00009 0.00173 -0.00052 208 5PZ -0.00001 -0.00006 -0.00004 0.00016 -0.00007 209 14 H 1S 0.00009 -0.00010 -0.00001 -0.00037 0.00002 210 2S 0.00019 -0.00063 -0.00004 -0.00052 0.00034 211 15 H 1S 0.00006 0.00002 0.00002 -0.00027 -0.00049 212 2S 0.00004 -0.00057 -0.00008 0.00015 -0.00020 213 16 H 1S -0.00024 -0.00018 -0.00002 0.00085 -0.00064 214 2S -0.00037 -0.00026 -0.00002 0.00032 -0.00013 215 17 H 1S -0.00013 -0.00007 -0.00001 -0.00047 0.00061 216 2S -0.00014 -0.00053 -0.00004 -0.00026 0.00084 217 18 H 1S -0.00072 0.00015 -0.00002 0.00045 0.00091 218 2S -0.00006 -0.00078 -0.00005 -0.00104 0.00229 141 142 143 144 145 141 5PZ 0.00202 142 6PX -0.00058 0.01308 143 6PY 0.00033 -0.00415 0.00444 144 6PZ 0.00026 0.00066 0.00005 0.00089 145 7D 0 0.00298 0.00995 0.03083 0.00115 0.75385 146 7D+1 0.00047 -0.02647 0.01068 -0.01309 -0.00005 147 7D-1 -0.00652 0.00720 -0.00958 -0.01689 -0.00003 148 7D+2 -0.00093 -0.03118 0.02326 -0.00140 -0.00038 149 7D-2 0.00028 -0.02828 0.00721 0.00040 -0.00041 150 8D 0 0.00080 0.00275 0.00848 0.00033 0.20734 151 8D+1 0.00031 -0.00759 0.00310 -0.00365 0.00053 152 8D-1 -0.00155 0.00199 -0.00272 -0.00473 0.00052 153 8D+2 -0.00026 -0.00840 0.00640 -0.00035 -0.00027 154 8D-2 0.00007 -0.00787 0.00194 0.00012 0.00000 155 8 N 1S 0.00005 -0.00454 0.00146 -0.00033 -0.00025 156 2S -0.00006 0.00777 -0.00185 0.00065 0.00012 157 3S -0.00013 0.01270 -0.00332 0.00096 0.00223 158 4PX 0.00012 0.01989 -0.00480 0.00136 0.00196 159 4PY -0.00034 0.02727 -0.00624 0.00155 -0.00026 160 4PZ 0.00040 0.00335 0.00013 -0.00163 -0.00006 161 5PX -0.00010 0.01247 -0.00320 0.00091 -0.00069 162 5PY 0.00004 -0.00805 0.00274 -0.00033 0.00118 163 5PZ 0.00012 -0.00118 0.00079 -0.00080 0.00020 164 9 C 1S 0.00004 0.00668 -0.00179 0.00033 -0.00040 165 2S -0.00004 -0.01104 0.00233 -0.00051 -0.00023 166 3S -0.00003 -0.01551 0.00458 -0.00069 0.01006 167 4PX 0.00005 -0.02394 0.00915 -0.00166 0.00115 168 4PY 0.00023 -0.01298 0.00164 -0.00053 -0.00097 169 4PZ 0.00016 -0.00145 -0.00010 0.00136 -0.00027 170 5PX 0.00009 -0.00843 0.00284 -0.00037 -0.00031 171 5PY 0.00012 -0.00476 0.00112 -0.00044 -0.00372 172 5PZ 0.00027 -0.00044 -0.00003 0.00068 -0.00067 173 10 C 1S 0.00002 -0.00035 -0.00001 -0.00008 0.00014 174 2S -0.00002 0.00303 -0.00049 0.00026 0.00022 175 3S 0.00007 0.00157 -0.00009 0.00028 -0.00452 176 4PX -0.00004 0.01655 -0.00767 0.00132 -0.00053 177 4PY 0.00015 -0.01615 0.00648 -0.00098 0.00023 178 4PZ -0.00045 -0.00185 0.00015 0.00189 0.00005 179 5PX 0.00002 0.00260 -0.00083 0.00020 -0.00283 180 5PY -0.00005 0.00233 -0.00069 0.00005 -0.00151 181 5PZ -0.00030 0.00036 -0.00040 0.00085 0.00001 182 11 C 1S 0.00001 0.00298 -0.00133 0.00005 -0.00005 183 2S -0.00001 -0.00480 0.00225 -0.00008 -0.00009 184 3S 0.00003 -0.00209 0.00148 0.00004 0.00103 185 4PX 0.00003 -0.00933 0.00399 -0.00025 0.00019 186 4PY 0.00001 0.01219 -0.00590 0.00103 -0.00044 187 4PZ -0.00023 0.00134 -0.00077 0.00006 0.00011 188 5PX 0.00001 -0.00107 0.00025 -0.00011 0.00255 189 5PY 0.00002 0.00151 -0.00069 0.00019 0.00019 190 5PZ -0.00018 0.00017 -0.00013 0.00005 0.00007 191 12 C 1S 0.00004 0.00141 -0.00023 0.00005 -0.00014 192 2S -0.00005 -0.00212 0.00026 -0.00008 0.00053 193 3S -0.00003 0.00309 -0.00079 0.00013 -0.00182 194 4PX -0.00018 0.00416 -0.00304 -0.00014 0.00079 195 4PY 0.00006 -0.00725 0.00365 -0.00034 0.00003 196 4PZ 0.00060 -0.00167 0.00146 -0.00264 -0.00004 197 5PX -0.00002 0.00111 -0.00019 0.00016 0.00016 198 5PY -0.00009 0.00441 -0.00111 0.00035 -0.00105 199 5PZ 0.00038 0.00031 0.00020 -0.00089 -0.00013 200 13 C 1S 0.00005 -0.00241 0.00123 -0.00017 0.00028 201 2S -0.00013 0.00536 -0.00228 0.00023 -0.00100 202 3S -0.00013 0.01333 -0.00484 0.00054 -0.00138 203 4PX 0.00015 0.00392 0.00111 0.00062 -0.00102 204 4PY 0.00026 -0.01229 0.00273 0.00017 0.00022 205 4PZ 0.00107 -0.00237 0.00180 -0.00345 -0.00018 206 5PX 0.00002 0.00678 -0.00202 0.00031 -0.00183 207 5PY 0.00009 -0.00624 0.00150 -0.00027 0.00070 208 5PZ 0.00016 -0.00113 0.00069 -0.00118 0.00008 209 14 H 1S -0.00003 0.00404 -0.00177 0.00016 -0.00005 210 2S -0.00002 0.00460 -0.00223 0.00014 0.00123 211 15 H 1S -0.00008 -0.00657 0.00312 -0.00064 0.00092 212 2S 0.00001 -0.00451 0.00209 -0.00066 -0.00629 213 16 H 1S -0.00002 0.00329 -0.00106 0.00007 0.00001 214 2S -0.00004 0.00296 -0.00119 0.00007 -0.00113 215 17 H 1S 0.00007 -0.00580 0.00289 -0.00036 -0.00005 216 2S 0.00008 -0.00781 0.00339 -0.00047 0.00073 217 18 H 1S 0.00016 -0.00489 0.00128 0.00000 -0.00037 218 2S 0.00012 -0.00739 0.00231 -0.00011 0.00027 146 147 148 149 150 146 7D+1 0.75379 147 7D-1 0.00019 0.75349 148 7D+2 -0.00118 0.00070 0.74703 149 7D-2 -0.00041 -0.00048 0.00227 0.74290 150 8D 0 0.00068 0.00058 -0.00012 -0.00028 0.05714 151 8D+1 0.21123 -0.00004 -0.00095 -0.00038 0.00034 152 8D-1 0.00007 0.21157 0.00042 0.00003 0.00030 153 8D+2 -0.00092 0.00030 0.20719 0.00065 -0.00008 154 8D-2 -0.00037 -0.00005 0.00087 0.20500 -0.00006 155 8 N 1S -0.00021 -0.00002 0.00101 -0.00194 -0.00022 156 2S 0.00062 0.00006 -0.00231 0.00473 0.00026 157 3S -0.00037 0.00032 -0.00557 0.00612 0.00104 158 4PX 0.00106 -0.00006 -0.00388 0.01053 0.00122 159 4PY -0.00026 0.00016 -0.00127 -0.00114 0.00019 160 4PZ 0.00089 -0.00061 -0.00033 -0.00018 -0.00003 161 5PX 0.00191 0.00017 -0.00581 0.00292 0.00014 162 5PY 0.00065 -0.00060 0.01258 0.00751 0.00026 163 5PZ 0.00271 -0.00097 0.00128 0.00094 0.00003 164 9 C 1S 0.00000 -0.00001 0.00054 0.00003 -0.00002 165 2S -0.00007 0.00016 -0.00013 0.00019 -0.00025 166 3S 0.00011 -0.00114 -0.00602 -0.00053 0.00263 167 4PX -0.00007 0.00007 -0.00209 0.00009 0.00019 168 4PY -0.00022 0.00001 0.00562 -0.00165 -0.00064 169 4PZ 0.00144 -0.00197 0.00066 -0.00012 -0.00016 170 5PX 0.00110 0.00021 0.00943 0.01529 -0.00013 171 5PY 0.00348 -0.00072 0.01353 0.00501 -0.00114 172 5PZ -0.00095 -0.00182 0.00192 0.00079 -0.00021 173 10 C 1S -0.00004 -0.00001 -0.00002 -0.00024 -0.00001 174 2S -0.00005 0.00000 -0.00098 0.00003 0.00015 175 3S 0.00079 0.00035 0.00702 0.00959 -0.00121 176 4PX 0.00015 0.00000 0.00027 0.00152 -0.00009 177 4PY -0.00004 -0.00004 -0.00016 0.00014 -0.00033 178 4PZ 0.00027 0.00021 -0.00007 -0.00004 -0.00005 179 5PX 0.00175 0.00035 0.00634 0.00872 -0.00071 180 5PY -0.00226 0.00062 -0.00465 -0.00527 -0.00047 181 5PZ 0.00118 0.00075 -0.00082 -0.00084 -0.00001 182 11 C 1S -0.00001 -0.00001 0.00035 -0.00005 0.00002 183 2S -0.00006 0.00006 -0.00058 0.00025 -0.00008 184 3S 0.00111 -0.00007 -0.00621 0.00021 0.00033 185 4PX 0.00000 0.00004 -0.00111 0.00022 -0.00003 186 4PY 0.00006 -0.00021 0.00044 -0.00028 0.00006 187 4PZ -0.00079 0.00168 0.00006 -0.00014 0.00006 188 5PX -0.00085 -0.00022 -0.00142 -0.00281 0.00069 189 5PY -0.00126 -0.00013 -0.00545 -0.00608 0.00000 190 5PZ -0.00113 0.00062 -0.00071 -0.00080 0.00001 191 12 C 1S -0.00008 0.00001 0.00000 -0.00058 -0.00009 192 2S 0.00007 -0.00003 -0.00020 0.00154 0.00022 193 3S 0.00108 0.00038 -0.00092 0.00354 -0.00038 194 4PX 0.00038 -0.00008 0.00031 0.00322 0.00037 195 4PY 0.00005 0.00002 -0.00003 -0.00002 -0.00015 196 4PZ -0.00037 -0.00019 0.00011 0.00009 0.00000 197 5PX -0.00024 0.00006 -0.00525 -0.00202 0.00003 198 5PY -0.00069 0.00047 -0.01024 -0.00598 -0.00023 199 5PZ -0.00020 0.00032 -0.00116 -0.00076 -0.00001 200 13 C 1S 0.00012 -0.00004 0.00048 0.00097 0.00010 201 2S -0.00030 0.00016 -0.00130 -0.00259 -0.00028 202 3S -0.00075 0.00045 -0.01024 -0.00808 -0.00028 203 4PX -0.00038 0.00019 -0.00216 -0.00274 -0.00039 204 4PY 0.00005 0.00022 -0.00095 0.00210 -0.00006 205 4PZ 0.00062 -0.00173 -0.00006 0.00039 -0.00005 206 5PX -0.00088 0.00058 -0.01037 -0.00721 -0.00054 207 5PY -0.00021 -0.00045 0.01140 0.00525 0.00009 208 5PZ 0.00040 -0.00171 0.00113 0.00077 0.00002 209 14 H 1S 0.00004 -0.00002 0.00042 0.00033 0.00002 210 2S -0.00043 -0.00018 0.00115 -0.00098 0.00036 211 15 H 1S -0.00019 0.00003 -0.00162 -0.00044 0.00022 212 2S 0.00163 -0.00018 0.01018 -0.00366 -0.00187 213 16 H 1S -0.00005 -0.00003 0.00045 -0.00055 0.00017 214 2S -0.00058 0.00027 0.00079 -0.00237 -0.00023 215 17 H 1S -0.00009 0.00000 0.00009 -0.00061 -0.00011 216 2S 0.00008 -0.00032 0.00416 0.00023 0.00003 217 18 H 1S -0.00019 0.00000 0.00024 -0.00121 -0.00024 218 2S 0.00044 0.00006 0.00113 -0.00188 -0.00006 151 152 153 154 155 151 8D+1 0.05928 152 8D-1 -0.00001 0.05948 153 8D+2 -0.00043 0.00014 0.05757 154 8D-2 -0.00017 0.00003 0.00027 0.05663 155 8 N 1S -0.00009 0.00000 0.00034 -0.00085 1.04880 156 2S 0.00023 0.00000 -0.00066 0.00187 -0.10058 157 3S -0.00005 0.00005 -0.00159 0.00233 -0.11300 158 4PX 0.00044 -0.00011 -0.00095 0.00393 -0.01826 159 4PY -0.00009 -0.00009 0.00134 -0.00052 0.00000 160 4PZ 0.00021 -0.00027 0.00006 -0.00009 -0.00001 161 5PX 0.00060 0.00000 -0.00163 0.00129 -0.02263 162 5PY 0.00018 -0.00012 0.00312 0.00212 0.00000 163 5PZ 0.00076 -0.00032 0.00027 0.00026 -0.00001 164 9 C 1S 0.00003 -0.00002 0.00023 0.00012 0.00691 165 2S -0.00006 0.00008 -0.00024 -0.00017 -0.01195 166 3S 0.00000 -0.00025 -0.00244 -0.00037 0.00342 167 4PX -0.00003 0.00016 -0.00188 0.00017 -0.01809 168 4PY -0.00004 0.00009 0.00074 -0.00050 -0.03263 169 4PZ 0.00030 -0.00052 0.00007 -0.00005 -0.00421 170 5PX 0.00031 0.00010 0.00241 0.00427 0.00808 171 5PY 0.00100 -0.00018 0.00347 0.00152 0.00729 172 5PZ -0.00034 -0.00046 0.00050 0.00023 0.00095 173 10 C 1S -0.00001 0.00003 -0.00026 -0.00010 -0.00077 174 2S -0.00001 -0.00005 0.00016 0.00006 0.00038 175 3S 0.00024 0.00006 0.00236 0.00275 -0.00325 176 4PX 0.00006 -0.00009 0.00089 0.00030 0.00344 177 4PY -0.00002 0.00004 -0.00008 -0.00009 0.00469 178 4PZ 0.00000 0.00007 0.00000 -0.00003 0.00060 179 5PX 0.00051 0.00010 0.00184 0.00255 -0.00102 180 5PY -0.00065 0.00016 -0.00107 -0.00159 -0.00641 181 5PZ 0.00032 0.00019 -0.00019 -0.00025 -0.00084 182 11 C 1S 0.00001 -0.00001 0.00006 -0.00005 -0.00135 183 2S -0.00003 0.00003 -0.00014 0.00010 0.00098 184 3S 0.00031 -0.00001 -0.00176 0.00011 0.01242 185 4PX -0.00001 0.00003 -0.00023 0.00006 0.00353 186 4PY 0.00002 -0.00010 0.00034 -0.00013 0.00000 187 4PZ -0.00025 0.00050 0.00007 -0.00005 0.00000 188 5PX -0.00024 -0.00006 -0.00037 -0.00085 0.00889 189 5PY -0.00036 -0.00006 -0.00138 -0.00181 0.00000 190 5PZ -0.00032 0.00016 -0.00018 -0.00024 0.00000 191 12 C 1S -0.00002 0.00001 0.00004 -0.00032 -0.00077 192 2S 0.00002 -0.00001 -0.00019 0.00066 0.00038 193 3S 0.00034 0.00009 -0.00036 0.00131 -0.00325 194 4PX 0.00014 -0.00002 -0.00042 0.00143 0.00344 195 4PY 0.00002 0.00001 -0.00011 -0.00014 -0.00469 196 4PZ -0.00010 0.00007 0.00002 -0.00001 -0.00059 197 5PX -0.00006 0.00000 -0.00150 -0.00051 -0.00102 198 5PY -0.00019 0.00009 -0.00259 -0.00169 0.00641 199 5PZ -0.00008 0.00017 -0.00028 -0.00022 0.00084 200 13 C 1S 0.00005 -0.00002 0.00013 0.00035 0.00691 201 2S -0.00010 0.00004 -0.00020 -0.00081 -0.01195 202 3S -0.00023 0.00008 -0.00230 -0.00242 0.00342 203 4PX -0.00013 0.00003 0.00018 -0.00139 -0.01809 204 4PY 0.00005 0.00013 -0.00125 0.00053 0.03263 205 4PZ 0.00018 -0.00037 -0.00017 0.00008 0.00419 206 5PX -0.00024 0.00012 -0.00260 -0.00206 0.00808 207 5PY -0.00008 -0.00008 0.00279 0.00146 -0.00729 208 5PZ 0.00016 -0.00049 0.00025 0.00021 -0.00094 209 14 H 1S 0.00002 -0.00001 0.00011 0.00013 -0.00106 210 2S -0.00011 -0.00007 0.00035 -0.00026 0.00381 211 15 H 1S -0.00008 0.00003 -0.00045 -0.00022 0.00797 212 2S 0.00044 -0.00003 0.00292 -0.00109 0.01096 213 16 H 1S -0.00001 -0.00002 0.00007 -0.00006 -0.00245 214 2S -0.00017 0.00007 0.00018 -0.00066 -0.00312 215 17 H 1S -0.00003 0.00001 0.00011 -0.00029 -0.00245 216 2S 0.00001 -0.00007 0.00115 -0.00010 -0.00312 217 18 H 1S -0.00006 0.00003 -0.00013 -0.00061 0.00797 218 2S 0.00012 0.00005 0.00014 -0.00078 0.01096 156 157 158 159 160 156 2S 0.24180 157 3S 0.21500 0.20893 158 4PX 0.03647 0.10473 0.41543 159 4PY 0.00000 -0.00001 -0.00001 0.31380 160 4PZ 0.00002 0.00005 0.00005 0.00097 0.30632 161 5PX 0.05999 0.08467 0.16932 -0.00001 0.00002 162 5PY 0.00000 0.00000 0.00000 -0.04670 -0.02226 163 5PZ 0.00003 0.00004 0.00002 -0.02220 0.12324 164 9 C 1S -0.01203 -0.00696 0.02785 0.03962 0.00511 165 2S 0.02052 0.00793 -0.06092 -0.08545 -0.01103 166 3S -0.00494 -0.00991 -0.05098 -0.12593 -0.01608 167 4PX 0.04053 0.01207 -0.05027 -0.10137 -0.01316 168 4PY 0.07252 0.04492 -0.11968 -0.16596 -0.04192 169 4PZ 0.00936 0.00585 -0.01553 -0.04192 0.15401 170 5PX -0.01836 -0.01402 0.02608 -0.05542 -0.00730 171 5PY -0.00389 -0.00180 0.01148 -0.04644 -0.01174 172 5PZ -0.00053 -0.00023 0.00143 -0.01198 0.04430 173 10 C 1S 0.00193 -0.00082 -0.01234 -0.00554 -0.00072 174 2S -0.00167 0.00508 0.03131 0.01152 0.00151 175 3S 0.00493 0.01724 0.07355 -0.01407 -0.00180 176 4PX -0.01236 0.01165 0.05851 0.02163 0.00282 177 4PY -0.01152 -0.02450 0.00791 0.01471 0.00511 178 4PZ -0.00147 -0.00305 0.00110 0.00512 -0.02437 179 5PX 0.00406 0.00850 0.04066 0.01072 0.00124 180 5PY 0.00742 0.00177 -0.01996 0.04005 0.00750 181 5PZ 0.00098 0.00030 -0.00249 0.00761 -0.01781 182 11 C 1S 0.00202 0.01027 -0.00576 0.00000 0.00000 183 2S -0.00224 -0.01470 0.01243 0.00000 0.00001 184 3S -0.01639 -0.01821 0.04604 0.00000 0.00002 185 4PX -0.00818 -0.02280 0.02113 -0.00001 0.00006 186 4PY 0.00000 0.00000 -0.00001 -0.02429 0.00967 187 4PZ 0.00000 -0.00001 0.00006 0.00963 -0.09795 188 5PX -0.02128 -0.01876 -0.01167 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 -0.00697 0.00462 190 5PZ -0.00001 -0.00001 0.00001 0.00440 -0.04087 191 12 C 1S 0.00193 -0.00082 -0.01234 0.00554 0.00071 192 2S -0.00167 0.00508 0.03131 -0.01152 -0.00148 193 3S 0.00493 0.01724 0.07355 0.01406 0.00187 194 4PX -0.01236 0.01165 0.05851 -0.02164 -0.00274 195 4PY 0.01152 0.02450 -0.00792 0.01472 0.00511 196 4PZ 0.00146 0.00306 -0.00103 0.00510 -0.02437 197 5PX 0.00406 0.00850 0.04066 -0.01073 -0.00119 198 5PY -0.00742 -0.00177 0.01995 0.04004 0.00751 199 5PZ -0.00098 -0.00029 0.00254 0.00760 -0.01781 200 13 C 1S -0.01203 -0.00696 0.02785 -0.03963 -0.00508 201 2S 0.02052 0.00793 -0.06092 0.08546 0.01097 202 3S -0.00495 -0.00991 -0.05098 0.12593 0.01603 203 4PX 0.04053 0.01207 -0.05026 0.10140 0.01296 204 4PY -0.07252 -0.04492 0.11970 -0.16599 -0.04181 205 4PZ -0.00932 -0.00584 0.01533 -0.04183 0.15404 206 5PX -0.01837 -0.01402 0.02608 0.05542 0.00728 207 5PY 0.00390 0.00180 -0.01147 -0.04645 -0.01175 208 5PZ 0.00051 0.00022 -0.00145 -0.01193 0.04430 209 14 H 1S 0.00233 0.00727 0.00076 0.00000 0.00000 210 2S -0.01045 -0.00055 -0.00289 0.00000 0.00000 211 15 H 1S -0.02009 -0.02597 -0.01436 0.02743 0.00353 212 2S -0.01920 -0.02798 -0.03148 0.04707 0.00606 213 16 H 1S 0.00699 0.00683 -0.01623 -0.01703 -0.00219 214 2S 0.00634 0.00040 -0.03539 0.00069 0.00000 215 17 H 1S 0.00699 0.00683 -0.01623 0.01703 0.00217 216 2S 0.00634 0.00040 -0.03539 -0.00068 -0.00003 217 18 H 1S -0.02009 -0.02597 -0.01436 -0.02743 -0.00354 218 2S -0.01920 -0.02798 -0.03148 -0.04707 -0.00609 161 162 163 164 165 161 5PX 0.08460 162 5PY 0.00000 0.01760 163 5PZ 0.00001 -0.00454 0.05212 164 9 C 1S 0.01325 -0.00207 -0.00027 1.03891 165 2S -0.02822 0.00519 0.00066 -0.07622 0.19528 166 3S -0.02630 0.02226 0.00293 -0.08761 0.14911 167 4PX -0.02953 0.03042 0.00383 0.00147 -0.00087 168 4PY -0.02058 0.02780 -0.00442 0.00618 -0.01212 169 4PZ -0.00280 -0.00436 0.06146 0.00079 -0.00154 170 5PX 0.00390 0.01399 0.00170 -0.00041 0.01112 171 5PY 0.00760 0.01425 -0.00047 0.01876 -0.03774 172 5PZ 0.00090 -0.00051 0.01821 0.00242 -0.00484 173 10 C 1S -0.00528 0.00304 0.00038 0.00954 -0.01908 174 2S 0.01436 -0.00553 -0.00069 -0.01880 0.03424 175 3S 0.03180 0.00005 0.00001 -0.00626 0.01863 176 4PX 0.02938 -0.02258 -0.00285 -0.04839 0.10208 177 4PY 0.00022 0.02662 0.00591 -0.00281 0.00590 178 4PZ 0.00000 0.00591 -0.01842 -0.00039 0.00083 179 5PX 0.01823 -0.00184 -0.00031 0.01923 -0.02233 180 5PY -0.00750 -0.00843 0.00025 -0.01006 0.01894 181 5PZ -0.00094 0.00028 -0.01050 -0.00128 0.00243 182 11 C 1S -0.00186 0.00000 0.00000 -0.00181 0.00305 183 2S 0.00440 0.00000 0.00000 0.00319 -0.00709 184 3S 0.01474 0.00000 0.00001 0.01019 -0.01566 185 4PX -0.00096 0.00000 0.00002 0.00744 -0.01760 186 4PY 0.00000 -0.03477 0.00227 -0.00443 0.01334 187 4PZ 0.00002 0.00225 -0.05199 -0.00056 0.00170 188 5PX -0.01022 0.00000 0.00000 -0.00505 0.00697 189 5PY 0.00000 -0.00523 0.00209 -0.01782 0.02560 190 5PZ 0.00001 0.00198 -0.02041 -0.00230 0.00330 191 12 C 1S -0.00528 -0.00304 -0.00039 -0.00205 0.00365 192 2S 0.01436 0.00553 0.00071 0.00375 -0.00860 193 3S 0.03180 -0.00005 0.00002 0.01657 -0.03198 194 4PX 0.02938 0.02257 0.00289 0.00284 -0.01040 195 4PY -0.00023 0.02662 0.00591 -0.00454 0.00999 196 4PZ 0.00005 0.00593 -0.01841 -0.00059 0.00129 197 5PX 0.01823 0.00184 0.00034 -0.00707 0.00796 198 5PY 0.00750 -0.00843 0.00026 0.00010 0.00057 199 5PZ 0.00097 0.00028 -0.01050 0.00001 0.00008 200 13 C 1S 0.01325 0.00207 0.00028 -0.00175 0.00386 201 2S -0.02822 -0.00519 -0.00069 0.00386 -0.01105 202 3S -0.02630 -0.02226 -0.00295 0.01160 -0.02030 203 4PX -0.02953 -0.03041 -0.00391 0.00185 -0.00181 204 4PY 0.02060 0.02780 -0.00440 -0.01095 0.02667 205 4PZ 0.00271 -0.00439 0.06146 -0.00141 0.00344 206 5PX 0.00390 -0.01399 -0.00171 0.00045 -0.00773 207 5PY -0.00759 0.01425 -0.00047 -0.00477 0.00423 208 5PZ -0.00092 -0.00052 0.01821 -0.00062 0.00057 209 14 H 1S 0.00599 0.00000 0.00000 -0.00379 0.00894 210 2S 0.00172 0.00000 0.00000 -0.00742 0.01458 211 15 H 1S -0.02269 -0.00179 -0.00024 -0.03422 0.07299 212 2S -0.02363 -0.00231 -0.00030 -0.00084 0.00586 213 16 H 1S -0.00588 -0.00854 -0.00111 0.00657 -0.01602 214 2S -0.01426 -0.01120 -0.00149 0.00846 -0.01527 215 17 H 1S -0.00588 0.00854 0.00110 -0.00060 0.00215 216 2S -0.01426 0.01120 0.00148 -0.00371 0.00676 217 18 H 1S -0.02269 0.00179 0.00022 -0.00516 0.01236 218 2S -0.02364 0.00231 0.00028 -0.00427 0.01681 166 167 168 169 170 166 3S 0.14443 167 4PX 0.03020 0.29262 168 4PY 0.02272 -0.02224 0.28670 169 4PZ 0.00297 -0.00280 0.00559 0.24362 170 5PX 0.02206 0.02940 0.00758 0.00096 0.02069 171 5PY -0.01315 0.00997 0.05830 -0.00261 0.01225 172 5PZ -0.00166 0.00117 -0.00247 0.07822 0.00159 173 10 C 1S -0.00184 0.04826 -0.00062 -0.00005 -0.00481 174 2S 0.01270 -0.09684 0.00089 0.00006 0.00081 175 3S 0.00871 -0.08749 0.01819 0.00227 0.00838 176 4PX 0.05410 -0.21512 -0.00384 -0.00076 -0.01461 177 4PY 0.01895 -0.00305 0.01471 -0.01949 0.02377 178 4PZ 0.00242 -0.00063 -0.01947 0.16339 0.00308 179 5PX -0.02436 0.00393 -0.01553 -0.00206 0.00266 180 5PY 0.00389 -0.01380 -0.02328 -0.01053 -0.01053 181 5PZ 0.00046 -0.00180 -0.01052 0.05659 -0.00134 182 11 C 1S 0.00983 -0.00950 0.00260 0.00033 -0.00610 183 2S -0.01706 0.02402 -0.00594 -0.00075 0.00843 184 3S -0.01864 0.02129 -0.02377 -0.00305 0.01076 185 4PX -0.03934 0.03241 -0.00092 -0.00009 0.02161 186 4PY -0.02726 -0.02238 0.01225 0.00088 -0.01495 187 4PZ -0.00362 -0.00289 0.00093 0.00524 -0.00186 188 5PX 0.00515 -0.00968 -0.00564 -0.00069 0.00268 189 5PY 0.01760 -0.04127 0.01667 0.00259 -0.00356 190 5PZ 0.00224 -0.00535 0.00266 -0.00325 -0.00045 191 12 C 1S 0.01338 -0.00295 0.00473 0.00060 -0.00914 192 2S -0.01957 0.00677 -0.01184 -0.00152 0.01392 193 3S -0.04053 0.01693 -0.04521 -0.00579 0.00843 194 4PX 0.01414 -0.01536 -0.02024 -0.00256 0.01598 195 4PY 0.04866 -0.02093 0.00370 0.01391 0.00206 196 4PZ 0.00630 -0.00262 0.01390 -0.10251 0.00036 197 5PX 0.00787 -0.02037 0.00237 0.00033 0.00394 198 5PY -0.01062 -0.02819 -0.03650 0.00166 -0.00676 199 5PZ -0.00137 -0.00358 0.00168 -0.04964 -0.00083 200 13 C 1S 0.01160 0.00185 0.01094 0.00142 0.00045 201 2S -0.02030 -0.00181 -0.02667 -0.00344 -0.00773 202 3S -0.03994 -0.02624 -0.06857 -0.00897 -0.02210 203 4PX -0.02624 0.00228 -0.01547 -0.00200 -0.02652 204 4PY 0.06858 0.01547 0.04899 0.01167 0.05171 205 4PZ 0.00894 0.00204 0.01166 -0.04039 0.00666 206 5PX -0.02210 -0.02652 -0.05171 -0.00667 -0.00727 207 5PY 0.02172 0.03093 0.03361 0.00769 0.01280 208 5PZ 0.00287 0.00394 0.00765 -0.02427 0.00166 209 14 H 1S 0.01491 -0.02103 -0.00049 -0.00009 -0.00768 210 2S 0.01956 -0.04008 -0.00099 -0.00014 -0.00678 211 15 H 1S 0.04910 0.08650 -0.12800 -0.01639 0.00621 212 2S -0.00236 0.06599 -0.07909 -0.01015 -0.00072 213 16 H 1S -0.01850 0.01858 0.01054 0.00137 -0.00596 214 2S -0.02206 0.03159 0.00059 0.00007 -0.00983 215 17 H 1S 0.00798 -0.00183 0.00042 0.00005 0.00114 216 2S 0.01867 0.00609 0.02171 0.00283 0.00221 217 18 H 1S 0.01941 0.01323 0.02353 0.00302 0.01269 218 2S 0.02153 0.01435 0.04246 0.00548 0.00949 171 172 173 174 175 171 5PY 0.03169 172 5PZ 0.00068 0.02646 173 10 C 1S -0.00405 -0.00053 1.03929 174 2S 0.01352 0.00174 -0.07425 0.18696 175 3S 0.01805 0.00235 -0.09021 0.14311 0.12672 176 4PX -0.04126 -0.00528 0.00029 -0.00372 0.01311 177 4PY 0.01494 -0.00478 0.00154 -0.00700 0.01337 178 4PZ -0.00481 0.05123 0.00020 -0.00090 0.00172 179 5PX 0.00111 0.00011 0.01128 -0.02445 -0.01649 180 5PY -0.02103 -0.00515 0.01033 -0.03019 -0.02557 181 5PZ -0.00516 0.01813 0.00134 -0.00390 -0.00331 182 11 C 1S -0.00528 -0.00067 0.00942 -0.01816 -0.00955 183 2S 0.00696 0.00088 -0.01820 0.03289 0.02329 184 3S 0.00652 0.00082 -0.00755 0.02091 0.01942 185 4PX 0.01444 0.00185 -0.02472 0.05042 0.04673 186 4PY -0.03222 -0.00321 0.04067 -0.08428 -0.06691 187 4PZ -0.00326 -0.00715 0.00523 -0.01084 -0.00860 188 5PX -0.00058 -0.00006 -0.00171 0.01155 0.00718 189 5PY -0.00541 -0.00019 -0.01803 0.02460 0.02657 190 5PZ -0.00020 -0.00372 -0.00233 0.00318 0.00344 191 12 C 1S -0.00208 -0.00027 -0.00171 0.00358 0.00453 192 2S 0.00026 0.00004 0.00358 -0.00786 -0.00965 193 3S -0.00097 -0.00014 0.00453 -0.00965 -0.01047 194 4PX 0.02825 0.00358 -0.00169 0.00446 -0.01324 195 4PY 0.00254 0.00634 -0.00917 0.02245 0.03191 196 4PZ 0.00639 -0.04573 -0.00118 0.00289 0.00410 197 5PX 0.00424 0.00056 -0.01635 0.02293 0.02564 198 5PY -0.01502 0.00067 -0.00333 0.00470 0.00589 199 5PZ 0.00068 -0.02026 -0.00043 0.00061 0.00075 200 13 C 1S 0.00477 0.00062 -0.00205 0.00375 0.01657 201 2S -0.00423 -0.00057 0.00365 -0.00860 -0.03198 202 3S -0.02172 -0.00289 0.01338 -0.01957 -0.04053 203 4PX -0.03093 -0.00394 -0.00295 0.00678 0.01693 204 4PY 0.03361 0.00770 -0.00473 0.01184 0.04521 205 4PZ 0.00766 -0.02426 -0.00061 0.00152 0.00581 206 5PX -0.01280 -0.00166 -0.00914 0.01392 0.00843 207 5PY 0.01683 0.00370 0.00208 -0.00027 0.00097 208 5PZ 0.00369 -0.01117 0.00026 -0.00003 0.00015 209 14 H 1S -0.00452 -0.00058 0.00583 -0.01407 -0.01525 210 2S -0.00510 -0.00064 0.00611 -0.00999 -0.01188 211 15 H 1S -0.03600 -0.00470 0.00665 -0.01562 -0.02909 212 2S -0.01481 -0.00199 0.00724 -0.01212 -0.02425 213 16 H 1S 0.01111 0.00143 -0.03300 0.07052 0.04230 214 2S -0.00250 -0.00033 -0.00035 0.00347 -0.01032 215 17 H 1S -0.00558 -0.00070 -0.00369 0.00875 0.01434 216 2S 0.00296 0.00041 -0.00690 0.01387 0.01719 217 18 H 1S 0.00602 0.00084 -0.00001 0.00025 0.00658 218 2S 0.00436 0.00064 0.00168 -0.00441 0.00432 176 177 178 179 180 176 4PX 0.28415 177 4PY 0.00706 0.29235 178 4PZ 0.00094 0.00602 0.24645 179 5PX 0.00597 0.01083 0.00140 0.01759 180 5PY 0.04047 0.02772 -0.00789 0.00285 0.02470 181 5PZ 0.00516 -0.00787 0.08781 0.00039 -0.00107 182 11 C 1S 0.02402 -0.04096 -0.00527 -0.01216 0.00298 183 2S -0.05089 0.08435 0.01084 0.02082 0.00408 184 3S -0.03836 0.06915 0.00890 0.01934 0.00080 185 4PX -0.04925 0.09393 0.01200 0.00853 -0.01194 186 4PY 0.10099 -0.15098 -0.03995 0.02638 0.01903 187 4PZ 0.01291 -0.03997 0.15418 0.00345 -0.00445 188 5PX 0.00779 -0.01359 -0.00174 -0.00650 -0.00487 189 5PY 0.03965 0.00870 -0.00563 -0.00939 0.00534 190 5PZ 0.00511 -0.00559 0.05127 -0.00121 -0.00160 191 12 C 1S -0.00169 0.00917 0.00118 -0.01635 0.00333 192 2S 0.00446 -0.02245 -0.00288 0.02293 -0.00471 193 3S -0.01324 -0.03191 -0.00411 0.02564 -0.00590 194 4PX 0.01072 0.00797 0.00106 0.01557 -0.02658 195 4PY -0.00798 0.03500 0.00589 -0.03745 -0.00054 196 4PZ -0.00104 0.00590 -0.00995 -0.00476 0.00164 197 5PX 0.01558 0.03745 0.00478 0.00090 -0.00044 198 5PY 0.02657 -0.00055 0.00166 0.00044 0.01067 199 5PZ 0.00340 0.00169 -0.01329 0.00009 0.00241 200 13 C 1S 0.00284 0.00454 0.00059 -0.00707 -0.00010 201 2S -0.01040 -0.00999 -0.00130 0.00796 -0.00057 202 3S 0.01414 -0.04866 -0.00628 0.00787 0.01062 203 4PX -0.01536 0.02092 0.00270 -0.02037 0.02819 204 4PY 0.02023 0.00370 0.01392 -0.00237 -0.03651 205 4PZ 0.00264 0.01393 -0.10250 -0.00030 0.00169 206 5PX 0.01597 -0.00207 -0.00030 0.00394 0.00676 207 5PY -0.02826 0.00254 0.00636 -0.00425 -0.01502 208 5PZ -0.00353 0.00634 -0.04574 -0.00054 0.00068 209 14 H 1S 0.02236 -0.01058 -0.00135 0.00560 0.00862 210 2S 0.04497 -0.03040 -0.00387 -0.00125 0.00433 211 15 H 1S -0.02444 0.01273 0.00163 -0.00231 0.01724 212 2S -0.05655 0.01565 0.00196 -0.00014 0.00790 213 16 H 1S -0.07341 -0.13357 -0.01726 -0.01488 -0.03361 214 2S -0.04422 -0.10139 -0.01309 -0.00290 -0.01121 215 17 H 1S -0.01027 0.01758 0.00226 -0.01282 0.00610 216 2S -0.02193 0.03943 0.00506 -0.01703 0.00244 217 18 H 1S -0.00332 0.00192 0.00024 -0.00509 -0.00813 218 2S -0.00119 0.00345 0.00044 -0.00719 -0.00295 181 182 183 184 185 181 5PZ 0.03279 182 11 C 1S 0.00038 1.03932 183 2S 0.00054 -0.07530 0.19002 184 3S 0.00012 -0.08577 0.13792 0.10819 185 4PX -0.00156 0.00151 -0.00720 0.00981 0.29883 186 4PY -0.00443 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.05274 0.00000 0.00000 0.00000 0.00003 188 5PX -0.00063 0.01772 -0.04363 -0.03060 0.04149 189 5PY -0.00164 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.01747 0.00001 -0.00002 -0.00001 -0.00002 191 12 C 1S 0.00042 0.00942 -0.01820 -0.00755 -0.02472 192 2S -0.00059 -0.01816 0.03289 0.02091 0.05042 193 3S -0.00073 -0.00955 0.02329 0.01943 0.04674 194 4PX -0.00338 0.02402 -0.05089 -0.03836 -0.04925 195 4PY 0.00165 0.04095 -0.08434 -0.06915 -0.09390 196 4PZ -0.01330 0.00529 -0.01089 -0.00893 -0.01219 197 5PX -0.00008 -0.01216 0.02082 0.01934 0.00853 198 5PY 0.00241 -0.00298 -0.00408 -0.00080 0.01194 199 5PZ -0.00767 -0.00039 -0.00052 -0.00010 0.00152 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 0.00138 0.00983 -0.01706 -0.01864 -0.03934 203 4PX 0.00361 -0.00950 0.02402 0.02129 0.03241 204 4PY 0.00168 -0.00260 0.00593 0.02376 0.00091 205 4PZ -0.04963 -0.00034 0.00077 0.00307 0.00012 206 5PX 0.00085 -0.00610 0.00843 0.01076 0.02161 207 5PY 0.00068 0.00528 -0.00696 -0.00652 -0.01444 208 5PZ -0.02026 0.00067 -0.00088 -0.00081 -0.00183 209 14 H 1S 0.00111 -0.03291 0.07033 0.04372 -0.15440 210 2S 0.00057 0.00120 0.00058 -0.00594 -0.11288 211 15 H 1S 0.00224 -0.00377 0.00901 0.00996 0.01028 212 2S 0.00102 -0.00488 0.01096 0.00932 0.01906 213 16 H 1S -0.00434 0.00574 -0.01374 -0.01471 0.00165 214 2S -0.00144 0.00580 -0.00937 -0.01132 -0.00549 215 17 H 1S 0.00077 0.00574 -0.01374 -0.01471 0.00165 216 2S 0.00029 0.00580 -0.00937 -0.01132 -0.00549 217 18 H 1S -0.00107 -0.00377 0.00901 0.00996 0.01028 218 2S -0.00040 -0.00488 0.01096 0.00932 0.01906 186 187 188 189 190 186 4PY 0.28240 187 4PZ 0.00667 0.23158 188 5PX 0.00000 -0.00002 0.01994 189 5PY 0.00481 -0.00944 0.00000 0.02053 190 5PZ -0.00933 0.07623 0.00000 -0.00075 0.02623 191 12 C 1S -0.04067 -0.00525 -0.00171 0.01803 0.00233 192 2S 0.08427 0.01088 0.01155 -0.02460 -0.00317 193 3S 0.06690 0.00865 0.00718 -0.02657 -0.00343 194 4PX -0.10097 -0.01310 0.00779 -0.03964 -0.00516 195 4PY -0.15095 -0.04005 0.01359 0.00870 -0.00558 196 4PZ -0.04004 0.15416 0.00170 -0.00566 0.05126 197 5PX -0.02637 -0.00349 -0.00650 0.00940 0.00119 198 5PY 0.01904 -0.00443 0.00487 0.00534 -0.00159 199 5PZ -0.00445 0.05274 0.00061 -0.00163 0.01748 200 13 C 1S 0.00442 0.00057 -0.00505 0.01782 0.00229 201 2S -0.01333 -0.00172 0.00697 -0.02561 -0.00330 202 3S 0.02726 0.00358 0.00515 -0.01760 -0.00224 203 4PX 0.02238 0.00291 -0.00968 0.04127 0.00535 204 4PY 0.01225 0.00093 0.00564 0.01666 0.00266 205 4PZ 0.00090 0.00524 0.00069 0.00263 -0.00325 206 5PX 0.01494 0.00189 0.00268 0.00356 0.00046 207 5PY -0.03222 -0.00328 0.00058 -0.00541 -0.00020 208 5PZ -0.00320 -0.00715 0.00006 -0.00019 -0.00372 209 14 H 1S 0.00001 -0.00007 -0.03664 0.00000 -0.00002 210 2S 0.00001 -0.00005 -0.01259 0.00000 -0.00001 211 15 H 1S -0.01677 -0.00217 0.00344 -0.00918 -0.00121 212 2S -0.02952 -0.00379 0.00181 -0.01325 -0.00172 213 16 H 1S 0.02379 0.00307 0.01012 -0.00340 -0.00043 214 2S 0.05960 0.00770 0.00372 -0.00775 -0.00099 215 17 H 1S -0.02379 -0.00307 0.01012 0.00340 0.00044 216 2S -0.05959 -0.00771 0.00372 0.00775 0.00100 217 18 H 1S 0.01676 0.00218 0.00344 0.00918 0.00121 218 2S 0.02952 0.00381 0.00181 0.01325 0.00172 191 192 193 194 195 191 12 C 1S 1.03929 192 2S -0.07425 0.18696 193 3S -0.09021 0.14311 0.12672 194 4PX 0.00029 -0.00372 0.01311 0.28415 195 4PY -0.00154 0.00700 -0.01337 -0.00707 0.29235 196 4PZ -0.00020 0.00089 -0.00171 -0.00090 0.00601 197 5PX 0.01128 -0.02445 -0.01649 0.00597 -0.01083 198 5PY -0.01033 0.03019 0.02558 -0.04046 0.02773 199 5PZ -0.00133 0.00388 0.00330 -0.00523 -0.00788 200 13 C 1S 0.00954 -0.01880 -0.00626 -0.04839 0.00282 201 2S -0.01908 0.03424 0.01863 0.10208 -0.00592 202 3S -0.00184 0.01270 0.00871 0.05410 -0.01895 203 4PX 0.04826 -0.09684 -0.08749 -0.21512 0.00310 204 4PY 0.00062 -0.00088 -0.01818 0.00389 0.01471 205 4PZ 0.00009 -0.00015 -0.00235 0.00041 -0.01948 206 5PX -0.00481 0.00081 0.00837 -0.01461 -0.02377 207 5PY 0.00405 -0.01352 -0.01805 0.04127 0.01494 208 5PZ 0.00052 -0.00174 -0.00234 0.00522 -0.00480 209 14 H 1S 0.00583 -0.01407 -0.01525 0.02236 0.01058 210 2S 0.00611 -0.00999 -0.01188 0.04497 0.03039 211 15 H 1S -0.00001 0.00025 0.00658 -0.00332 -0.00192 212 2S 0.00168 -0.00441 0.00432 -0.00119 -0.00345 213 16 H 1S -0.00369 0.00875 0.01434 -0.01027 -0.01758 214 2S -0.00690 0.01387 0.01719 -0.02193 -0.03942 215 17 H 1S -0.03300 0.07052 0.04230 -0.07340 0.13358 216 2S -0.00035 0.00347 -0.01032 -0.04421 0.10139 217 18 H 1S 0.00665 -0.01562 -0.02909 -0.02444 -0.01272 218 2S 0.00724 -0.01212 -0.02425 -0.05655 -0.01564 196 197 198 199 200 196 4PZ 0.24645 197 5PX -0.00148 0.01759 198 5PY -0.00793 -0.00285 0.02470 199 5PZ 0.08780 -0.00041 -0.00107 0.03279 200 13 C 1S 0.00035 0.01923 0.01005 0.00130 1.03891 201 2S -0.00073 -0.02233 -0.01894 -0.00245 -0.07622 202 3S -0.00237 -0.02436 -0.00388 -0.00048 -0.08761 203 4PX 0.00028 0.00393 0.01381 0.00175 0.00147 204 4PY -0.01947 0.01554 -0.02328 -0.01051 -0.00618 205 4PZ 0.16339 0.00202 -0.01052 0.05659 -0.00079 206 5PX -0.00314 0.00266 0.01053 0.00133 -0.00041 207 5PY -0.00477 -0.00111 -0.02103 -0.00516 -0.01876 208 5PZ 0.05123 -0.00013 -0.00514 0.01814 -0.00242 209 14 H 1S 0.00137 0.00560 -0.00862 -0.00111 -0.00379 210 2S 0.00391 -0.00125 -0.00433 -0.00057 -0.00742 211 15 H 1S -0.00025 -0.00509 0.00814 0.00107 -0.00516 212 2S -0.00044 -0.00719 0.00295 0.00039 -0.00427 213 16 H 1S -0.00227 -0.01282 -0.00609 -0.00078 -0.00060 214 2S -0.00508 -0.01703 -0.00244 -0.00030 -0.00371 215 17 H 1S 0.01720 -0.01488 0.03361 0.00433 0.00657 216 2S 0.01305 -0.00290 0.01121 0.00144 0.00846 217 18 H 1S -0.00165 -0.00231 -0.01724 -0.00224 -0.03422 218 2S -0.00201 -0.00014 -0.00790 -0.00102 -0.00083 201 202 203 204 205 201 2S 0.19528 202 3S 0.14911 0.14443 203 4PX -0.00087 0.03020 0.29262 204 4PY 0.01212 -0.02272 0.02223 0.28669 205 4PZ 0.00154 -0.00295 0.00284 0.00561 0.24363 206 5PX 0.01112 0.02206 0.02940 -0.00757 -0.00100 207 5PY 0.03774 0.01315 -0.00997 0.05831 -0.00262 208 5PZ 0.00485 0.00168 -0.00122 -0.00247 0.07822 209 14 H 1S 0.00894 0.01491 -0.02103 0.00050 0.00007 210 2S 0.01458 0.01956 -0.04008 0.00099 0.00010 211 15 H 1S 0.01236 0.01941 0.01323 -0.02353 -0.00301 212 2S 0.01681 0.02153 0.01435 -0.04246 -0.00547 213 16 H 1S 0.00215 0.00798 -0.00183 -0.00042 -0.00005 214 2S 0.00676 0.01867 0.00609 -0.02171 -0.00283 215 17 H 1S -0.01602 -0.01850 0.01858 -0.01054 -0.00135 216 2S -0.01527 -0.02206 0.03159 -0.00060 -0.00004 217 18 H 1S 0.07299 0.04910 0.08650 0.12799 0.01646 218 2S 0.00586 -0.00236 0.06599 0.07908 0.01021 206 207 208 209 210 206 5PX 0.02069 207 5PY -0.01225 0.03169 208 5PZ -0.00159 0.00067 0.02646 209 14 H 1S -0.00768 0.00452 0.00058 0.10521 210 2S -0.00678 0.00510 0.00064 0.06061 0.04924 211 15 H 1S 0.01269 -0.00602 -0.00083 -0.00521 -0.00774 212 2S 0.00949 -0.00436 -0.00063 -0.00921 -0.01226 213 16 H 1S 0.00114 0.00558 0.00070 -0.01261 -0.00591 214 2S 0.00221 -0.00297 -0.00040 -0.00542 -0.00363 215 17 H 1S -0.00596 -0.01111 -0.00144 -0.01261 -0.00591 216 2S -0.00983 0.00250 0.00032 -0.00542 -0.00363 217 18 H 1S 0.00621 0.03600 0.00471 -0.00521 -0.00774 218 2S -0.00072 0.01481 0.00199 -0.00921 -0.01226 211 212 213 214 215 211 15 H 1S 0.10577 212 2S 0.05904 0.04688 213 16 H 1S -0.01142 -0.00092 0.10469 214 2S 0.00007 0.00568 0.05966 0.04821 215 17 H 1S 0.00296 0.00179 -0.00493 -0.00927 0.10469 216 2S -0.00043 0.00247 -0.00927 -0.01574 0.05966 217 18 H 1S -0.00332 -0.00798 0.00296 -0.00043 -0.01142 218 2S -0.00798 -0.01032 0.00179 0.00247 -0.00092 216 217 218 216 2S 0.04821 217 18 H 1S 0.00007 0.10577 218 2S 0.00568 0.05904 0.04688 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97101 2 2S 0.00709 0.31865 3 3S 0.00210 0.02813 0.10670 4 4PX 0.00000 0.00000 0.00000 2.01965 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00731 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00584 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00506 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00047 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00021 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00007 -0.00032 0.00000 0.00000 24 2S 0.00006 0.03152 0.00139 -0.00156 0.00000 25 3S -0.00031 -0.01762 -0.02536 0.00045 0.00000 26 4PX 0.00000 -0.00195 0.00081 0.00001 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00210 0.02971 -0.00538 -0.00090 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00036 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PX 0.00090 0.01422 -0.00927 0.00026 0.00000 33 6PY 0.00000 0.00000 0.00000 0.00000 -0.00022 34 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 7D 0 0.00000 0.00027 0.00019 -0.00001 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00235 0.00055 -0.00005 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00007 0.00052 0.00038 -0.00013 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00030 0.00378 0.00125 -0.00047 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 45 3 Ag 1S 0.00000 0.00009 -0.00039 0.00000 0.00000 46 2S 0.00008 0.04424 0.00051 -0.00073 -0.00161 47 3S -0.00031 0.01821 -0.01838 -0.00008 -0.00031 48 4PX 0.00000 -0.00018 0.00010 0.00000 0.00000 49 4PY 0.00000 -0.00090 0.00006 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00047 0.00508 -0.00159 0.00000 0.00014 52 5PY 0.00065 0.00999 -0.00288 -0.00002 0.00065 53 5PZ 0.00000 0.00003 -0.00004 0.00000 0.00001 54 6PX -0.00019 -0.00049 -0.00223 0.00012 -0.00021 55 6PY -0.00044 -0.00159 -0.00607 -0.00001 0.00000 56 6PZ 0.00000 -0.00005 -0.00004 0.00000 0.00000 57 7D 0 0.00000 0.00029 0.00038 0.00000 -0.00001 58 7D+1 0.00000 0.00001 0.00001 0.00000 0.00000 59 7D-1 0.00000 0.00001 0.00001 0.00000 0.00000 60 7D+2 0.00000 0.00013 0.00018 -0.00001 -0.00001 61 7D-2 0.00000 0.00103 0.00089 0.00000 -0.00003 62 8D 0 0.00005 0.00057 0.00084 -0.00003 -0.00011 63 8D+1 0.00000 0.00001 0.00003 0.00000 0.00000 64 8D-1 0.00000 0.00001 0.00002 0.00000 -0.00001 65 8D+2 0.00004 0.00008 0.00041 -0.00008 -0.00003 66 8D-2 0.00014 0.00171 0.00206 -0.00003 -0.00031 67 4 Ag 1S 0.00000 0.00000 0.00003 0.00000 0.00000 68 2S 0.00000 -0.00050 0.00090 0.00000 0.00000 69 3S 0.00005 -0.00073 0.00148 0.00002 0.00005 70 4PX 0.00000 -0.00001 0.00006 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00001 0.00188 -0.00006 -0.00002 -0.00001 74 5PY 0.00000 -0.00041 -0.00021 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6PX -0.00004 0.00081 0.00099 -0.00008 -0.00011 77 6PY 0.00007 0.00103 0.00118 0.00003 0.00000 78 6PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 79 7D 0 0.00000 0.00000 -0.00007 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 83 7D-2 0.00000 -0.00001 0.00004 0.00000 0.00000 84 8D 0 0.00000 -0.00002 -0.00020 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 -0.00004 -0.00005 0.00000 0.00000 88 8D-2 0.00000 -0.00007 0.00008 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00006 0.00000 0.00000 90 2S 0.00000 -0.00055 0.00069 0.00000 0.00000 91 3S 0.00000 -0.00056 -0.00024 0.00005 0.00000 92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00035 0.00049 0.00000 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00004 0.00303 0.00007 0.00002 0.00000 99 6PY 0.00000 0.00000 0.00000 0.00000 -0.00004 100 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00002 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 -0.00001 -0.00011 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 -0.00002 0.00007 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00003 0.00000 0.00000 112 2S 0.00000 -0.00050 0.00090 0.00000 0.00000 113 3S 0.00005 -0.00074 0.00148 0.00002 0.00005 114 4PX 0.00000 -0.00001 0.00006 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00001 0.00188 -0.00006 -0.00002 -0.00001 118 5PY 0.00000 -0.00041 -0.00021 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 120 6PX -0.00004 0.00080 0.00099 -0.00008 -0.00011 121 6PY 0.00007 0.00103 0.00118 0.00003 0.00000 122 6PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 123 7D 0 0.00000 0.00000 -0.00007 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 127 7D-2 0.00000 -0.00001 0.00004 0.00000 0.00000 128 8D 0 0.00000 -0.00002 -0.00020 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 -0.00004 -0.00005 0.00000 0.00000 132 8D-2 0.00000 -0.00007 0.00008 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00009 -0.00039 0.00000 0.00000 134 2S 0.00008 0.04425 0.00052 -0.00073 -0.00161 135 3S -0.00031 0.01822 -0.01837 -0.00008 -0.00031 136 4PX 0.00000 -0.00018 0.00010 0.00000 0.00000 137 4PY 0.00000 -0.00090 0.00006 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00047 0.00509 -0.00159 0.00000 0.00014 140 5PY 0.00065 0.00999 -0.00288 -0.00002 0.00065 141 5PZ 0.00000 0.00003 -0.00004 0.00000 0.00001 142 6PX -0.00019 -0.00049 -0.00223 0.00012 -0.00021 143 6PY -0.00044 -0.00159 -0.00606 -0.00001 0.00000 144 6PZ 0.00000 -0.00005 -0.00004 0.00000 0.00000 145 7D 0 0.00000 0.00029 0.00038 0.00000 -0.00001 146 7D+1 0.00000 0.00001 0.00001 0.00000 0.00000 147 7D-1 0.00000 0.00001 0.00001 0.00000 0.00000 148 7D+2 0.00000 0.00013 0.00018 -0.00001 -0.00001 149 7D-2 0.00000 0.00103 0.00089 0.00000 -0.00003 150 8D 0 0.00005 0.00057 0.00084 -0.00003 -0.00011 151 8D+1 0.00000 0.00001 0.00003 0.00000 0.00000 152 8D-1 0.00000 0.00001 0.00002 0.00000 -0.00001 153 8D+2 0.00004 0.00008 0.00041 -0.00008 -0.00003 154 8D-2 0.00014 0.00171 0.00206 -0.00003 -0.00031 155 8 N 1S 0.00000 -0.00035 -0.00006 0.00000 0.00000 156 2S -0.00001 0.00451 0.00058 -0.00016 0.00000 157 3S -0.00009 0.01099 -0.00164 -0.00201 0.00000 158 4PX -0.00003 0.01464 -0.00325 -0.00124 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00093 0.01393 -0.00405 -0.00682 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00003 -0.00009 0.00000 0.00000 165 2S 0.00000 -0.00076 0.00116 0.00000 0.00000 166 3S 0.00001 -0.00418 0.00215 0.00002 0.00000 167 4PX 0.00000 -0.00168 -0.00031 0.00000 0.00000 168 4PY 0.00000 -0.00030 0.00061 0.00001 0.00000 169 4PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 170 5PX -0.00001 0.00277 -0.00220 0.00019 0.00015 171 5PY -0.00001 0.00080 0.00003 -0.00011 0.00000 172 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 174 2S 0.00000 0.00002 -0.00019 0.00000 0.00000 175 3S 0.00000 0.00039 -0.00126 0.00000 0.00000 176 4PX 0.00000 0.00012 0.00018 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00068 -0.00066 -0.00002 0.00000 180 5PY 0.00000 -0.00006 0.00007 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 184 3S 0.00000 -0.00001 -0.00018 0.00000 0.00000 185 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00009 0.00009 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 192 2S 0.00000 0.00002 -0.00019 0.00000 0.00000 193 3S 0.00000 0.00039 -0.00126 0.00000 0.00000 194 4PX 0.00000 0.00012 0.00018 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00068 -0.00066 -0.00002 0.00000 198 5PY 0.00000 -0.00006 0.00007 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00003 -0.00009 0.00000 0.00000 201 2S 0.00000 -0.00076 0.00116 0.00000 0.00000 202 3S 0.00001 -0.00418 0.00215 0.00002 0.00000 203 4PX 0.00000 -0.00168 -0.00031 0.00000 0.00000 204 4PY 0.00000 -0.00030 0.00061 0.00001 0.00000 205 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 206 5PX -0.00001 0.00277 -0.00220 0.00019 0.00015 207 5PY -0.00001 0.00080 0.00003 -0.00011 0.00000 208 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 210 2S 0.00000 0.00000 0.00004 0.00000 0.00000 211 15 H 1S 0.00000 -0.00035 -0.00039 0.00000 0.00000 212 2S 0.00000 -0.00081 -0.00034 0.00004 -0.00003 213 16 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 214 2S 0.00000 -0.00002 -0.00006 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 216 2S 0.00000 -0.00002 -0.00006 0.00000 0.00000 217 18 H 1S 0.00000 -0.00035 -0.00039 0.00000 0.00000 218 2S 0.00000 -0.00081 -0.00034 0.00004 -0.00003 6 7 8 9 10 6 4PZ 1.99684 7 5PX 0.00000 0.03351 8 5PY 0.00000 0.00000 0.05822 9 5PZ 0.00173 0.00000 0.00000 0.00526 10 6PX 0.00000 0.00350 0.00000 0.00000 0.01034 11 6PY 0.00000 0.00000 -0.00100 0.00000 0.00000 12 6PZ -0.00018 0.00000 0.00000 0.00049 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00077 0.00000 0.00000 -0.00028 24 2S 0.00000 0.01634 0.00000 0.00000 0.00280 25 3S 0.00000 -0.00550 0.00000 0.00000 -0.00973 26 4PX 0.00000 0.00004 0.00000 0.00000 0.00005 27 4PY 0.00000 0.00000 -0.00035 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 29 5PX 0.00000 0.00703 0.00000 0.00000 -0.00016 30 5PY 0.00000 0.00000 0.00570 0.00000 0.00000 31 5PZ -0.00002 0.00000 0.00000 0.00040 0.00000 32 6PX 0.00000 -0.00040 0.00000 0.00000 0.00159 33 6PY 0.00000 0.00000 -0.00172 0.00000 0.00000 34 6PZ -0.00002 0.00000 0.00000 0.00009 0.00000 35 7D 0 0.00000 0.00051 0.00000 0.00000 -0.00002 36 7D+1 0.00000 0.00000 0.00000 0.00104 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00203 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00010 0.00000 0.00000 40 8D 0 0.00000 0.00075 0.00000 0.00000 -0.00005 41 8D+1 -0.00007 0.00000 0.00000 0.00222 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00271 0.00000 0.00000 0.00001 44 8D-2 0.00000 0.00000 0.00002 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00030 0.00192 0.00001 -0.00016 46 2S -0.00001 0.00708 0.03241 0.00019 -0.00030 47 3S 0.00000 0.00000 0.01171 0.00011 -0.00224 48 4PX 0.00000 0.00000 0.00018 0.00000 -0.00005 49 4PY 0.00000 -0.00015 0.00044 0.00000 0.00001 50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5PX 0.00000 -0.00003 0.00224 0.00003 0.00101 52 5PY 0.00000 0.00078 -0.00291 -0.00003 -0.00028 53 5PZ -0.00001 0.00000 -0.00009 0.00011 0.00000 54 6PX 0.00000 -0.00075 0.00205 0.00004 -0.00227 55 6PY 0.00000 -0.00044 0.00035 0.00001 0.00016 56 6PZ 0.00003 -0.00001 -0.00005 -0.00024 -0.00001 57 7D 0 0.00000 0.00018 0.00069 0.00003 -0.00001 58 7D+1 0.00000 0.00000 0.00003 0.00034 0.00000 59 7D-1 0.00000 0.00002 0.00004 0.00083 0.00000 60 7D+2 0.00000 0.00116 0.00004 0.00001 -0.00013 61 7D-2 0.00000 0.00006 0.00257 0.00002 -0.00011 62 8D 0 0.00000 0.00024 0.00096 0.00006 -0.00002 63 8D+1 -0.00002 0.00000 0.00004 0.00073 0.00001 64 8D-1 -0.00005 0.00003 0.00006 0.00181 0.00000 65 8D+2 0.00000 0.00217 -0.00024 0.00002 -0.00031 66 8D-2 0.00000 -0.00035 0.00376 0.00004 -0.00028 67 4 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00009 68 2S 0.00000 -0.00024 0.00007 0.00001 0.00313 69 3S 0.00000 -0.00032 -0.00126 0.00001 0.00349 70 4PX 0.00000 0.00000 -0.00001 0.00000 0.00003 71 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00070 0.00168 -0.00002 0.00031 74 5PY 0.00000 -0.00023 -0.00003 0.00000 0.00033 75 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 76 6PX 0.00000 0.00085 0.00184 -0.00005 0.00049 77 6PY 0.00000 -0.00019 0.00004 0.00001 -0.00021 78 6PZ 0.00000 -0.00001 0.00000 0.00004 0.00001 79 7D 0 0.00000 0.00001 0.00000 0.00000 -0.00002 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000 83 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00004 -0.00001 0.00000 -0.00004 85 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 -0.00004 -0.00003 0.00000 0.00000 88 8D-2 0.00000 0.00003 -0.00001 0.00000 0.00001 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00013 90 2S 0.00000 -0.00040 0.00000 0.00000 0.00282 91 3S 0.00000 -0.00043 0.00000 0.00000 0.00053 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00048 0.00000 0.00000 0.00042 96 5PY 0.00000 0.00000 -0.00010 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 98 6PX 0.00000 0.00005 0.00000 0.00000 -0.00051 99 6PY 0.00000 0.00000 0.00079 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00001 0.00000 0.00000 -0.00002 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00001 0.00000 0.00000 -0.00006 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00003 0.00000 0.00000 -0.00005 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00009 112 2S 0.00000 -0.00024 0.00007 0.00001 0.00313 113 3S 0.00000 -0.00032 -0.00126 0.00001 0.00349 114 4PX 0.00000 0.00000 -0.00001 0.00000 0.00003 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00070 0.00168 -0.00002 0.00031 118 5PY 0.00000 -0.00023 -0.00003 0.00000 0.00033 119 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 120 6PX 0.00000 0.00085 0.00184 -0.00004 0.00049 121 6PY 0.00000 -0.00019 0.00004 0.00001 -0.00021 122 6PZ 0.00000 -0.00001 0.00000 0.00004 0.00001 123 7D 0 0.00000 0.00001 0.00000 0.00000 -0.00002 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000 127 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00004 -0.00001 0.00000 -0.00004 129 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 -0.00004 -0.00003 0.00000 0.00000 132 8D-2 0.00000 0.00003 -0.00001 0.00000 0.00001 133 7 Ag 1S 0.00000 0.00030 0.00192 0.00001 -0.00016 134 2S -0.00001 0.00709 0.03241 0.00019 -0.00030 135 3S 0.00000 0.00001 0.01170 0.00011 -0.00224 136 4PX 0.00000 0.00000 0.00018 0.00000 -0.00005 137 4PY 0.00000 -0.00015 0.00043 0.00000 0.00001 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX 0.00000 -0.00003 0.00224 0.00003 0.00101 140 5PY 0.00000 0.00078 -0.00290 -0.00003 -0.00028 141 5PZ -0.00001 0.00000 -0.00009 0.00011 0.00000 142 6PX 0.00000 -0.00075 0.00205 0.00004 -0.00226 143 6PY 0.00000 -0.00044 0.00035 0.00001 0.00016 144 6PZ 0.00003 -0.00001 -0.00005 -0.00024 -0.00001 145 7D 0 0.00000 0.00018 0.00069 0.00003 -0.00001 146 7D+1 0.00000 0.00000 0.00003 0.00034 0.00000 147 7D-1 0.00000 0.00002 0.00004 0.00083 0.00000 148 7D+2 0.00000 0.00116 0.00003 0.00001 -0.00013 149 7D-2 0.00000 0.00006 0.00257 0.00002 -0.00011 150 8D 0 0.00000 0.00024 0.00096 0.00006 -0.00002 151 8D+1 -0.00002 0.00000 0.00004 0.00073 0.00001 152 8D-1 -0.00005 0.00003 0.00006 0.00182 0.00000 153 8D+2 0.00000 0.00217 -0.00024 0.00002 -0.00031 154 8D-2 0.00000 -0.00035 0.00377 0.00004 -0.00028 155 8 N 1S 0.00000 -0.00096 0.00000 0.00000 -0.00015 156 2S 0.00000 0.01020 0.00000 0.00000 0.00142 157 3S 0.00000 0.02532 0.00000 0.00000 0.00652 158 4PX 0.00000 0.01250 0.00000 0.00000 -0.00015 159 4PY 0.00000 0.00000 0.00134 0.00000 0.00000 160 4PZ -0.00002 0.00000 0.00000 0.00106 0.00000 161 5PX 0.00000 0.01590 0.00000 0.00000 -0.00070 162 5PY 0.00000 0.00000 0.00128 0.00000 0.00000 163 5PZ -0.00013 0.00000 0.00000 0.00186 0.00000 164 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00032 165 2S 0.00000 -0.00060 -0.00019 0.00000 -0.00227 166 3S 0.00000 -0.00111 -0.00154 -0.00002 -0.00205 167 4PX 0.00000 0.00083 0.00097 0.00001 -0.00010 168 4PY 0.00000 -0.00150 -0.00006 0.00000 -0.00039 169 4PZ 0.00000 -0.00002 0.00000 0.00016 0.00000 170 5PX 0.00000 0.00104 -0.00049 0.00000 0.00004 171 5PY 0.00000 -0.00028 -0.00073 0.00001 0.00001 172 5PZ -0.00002 0.00000 0.00001 0.00022 0.00001 173 10 C 1S 0.00000 0.00001 0.00000 0.00000 0.00009 174 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00050 175 3S 0.00000 0.00049 -0.00003 0.00000 0.00091 176 4PX 0.00000 0.00017 -0.00009 0.00000 0.00020 177 4PY 0.00000 0.00001 0.00000 0.00000 -0.00047 178 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 179 5PX 0.00000 0.00147 0.00015 0.00000 0.00010 180 5PY 0.00000 -0.00006 0.00002 0.00000 -0.00023 181 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00146 184 3S 0.00000 0.00018 0.00000 0.00000 -0.00199 185 4PX 0.00000 0.00001 0.00000 0.00000 -0.00135 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 5PX 0.00000 -0.00056 0.00000 0.00000 -0.00036 189 5PY 0.00000 0.00000 0.00004 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 191 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00009 192 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00050 193 3S 0.00000 0.00049 -0.00003 0.00000 0.00091 194 4PX 0.00000 0.00017 -0.00009 0.00000 0.00020 195 4PY 0.00000 0.00001 0.00000 0.00000 -0.00047 196 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 197 5PX 0.00000 0.00147 0.00015 0.00000 0.00010 198 5PY 0.00000 -0.00006 0.00002 0.00000 -0.00023 199 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 200 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00032 201 2S 0.00000 -0.00060 -0.00019 0.00000 -0.00227 202 3S 0.00000 -0.00112 -0.00155 -0.00001 -0.00206 203 4PX 0.00000 0.00083 0.00097 0.00001 -0.00010 204 4PY 0.00000 -0.00150 -0.00006 0.00000 -0.00039 205 4PZ 0.00000 -0.00002 0.00000 0.00016 0.00000 206 5PX 0.00000 0.00104 -0.00049 0.00000 0.00004 207 5PY 0.00000 -0.00028 -0.00073 0.00001 0.00001 208 5PZ -0.00002 0.00000 0.00001 0.00023 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 210 2S 0.00000 -0.00001 0.00000 0.00000 0.00075 211 15 H 1S 0.00000 0.00022 0.00020 0.00000 -0.00051 212 2S 0.00000 -0.00125 0.00219 0.00003 -0.00161 213 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00028 214 2S 0.00000 -0.00007 0.00002 0.00000 0.00026 215 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00028 216 2S 0.00000 -0.00007 0.00002 0.00000 0.00026 217 18 H 1S 0.00000 0.00022 0.00020 0.00000 -0.00051 218 2S 0.00000 -0.00125 0.00219 0.00003 -0.00161 11 12 13 14 15 11 6PY 0.04703 12 6PZ 0.00000 0.00152 13 7D 0 0.00000 0.00000 1.50552 14 7D+1 0.00000 0.00000 0.00000 1.50810 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.50999 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17429 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17792 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17815 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00036 0.00000 0.00000 25 3S 0.00000 0.00000 0.00018 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 27 4PY -0.00027 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00073 0.00000 0.00000 30 5PY 0.00410 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00026 0.00000 0.00111 0.00000 32 6PX 0.00000 0.00000 0.00007 0.00000 0.00000 33 6PY -0.01799 0.00000 0.00000 0.00000 0.00000 34 6PZ 0.00000 -0.00037 0.00000 0.00011 0.00000 35 7D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 36 7D+1 0.00000 -0.00005 0.00000 -0.00004 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 39 7D-2 -0.00049 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 41 8D+1 0.00000 -0.00012 0.00000 -0.00014 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 43 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 44 8D-2 -0.00120 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00043 0.00000 0.00000 0.00000 0.00000 46 2S -0.00266 -0.00009 0.00033 0.00000 0.00001 47 3S -0.01212 -0.00008 0.00036 0.00001 0.00000 48 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 51 5PX -0.00179 -0.00001 0.00025 0.00000 0.00003 52 5PY 0.00035 -0.00001 0.00054 0.00003 0.00003 53 5PZ -0.00002 -0.00024 0.00003 0.00024 0.00089 54 6PX -0.00596 -0.00003 0.00000 0.00000 0.00000 55 6PY 0.00297 -0.00001 -0.00003 0.00000 0.00000 56 6PZ 0.00003 -0.00055 0.00000 0.00002 0.00005 57 7D 0 -0.00003 0.00000 -0.00002 0.00000 0.00000 58 7D+1 0.00001 -0.00002 0.00000 0.00000 -0.00001 59 7D-1 0.00000 0.00010 0.00000 -0.00001 -0.00002 60 7D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 62 8D 0 -0.00007 0.00000 -0.00002 0.00000 0.00000 63 8D+1 0.00003 -0.00004 0.00000 0.00000 -0.00002 64 8D-1 0.00000 0.00025 0.00000 -0.00006 -0.00006 65 8D+2 0.00004 0.00000 -0.00005 0.00000 0.00000 66 8D-2 -0.00002 0.00000 0.00003 0.00000 -0.00001 67 4 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00534 0.00000 0.00000 0.00000 0.00000 69 3S 0.00632 0.00000 -0.00003 -0.00001 0.00000 70 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00057 0.00001 0.00001 0.00000 0.00000 74 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6PX -0.00503 0.00003 0.00000 0.00000 0.00000 77 6PY -0.00122 -0.00001 -0.00001 0.00000 0.00000 78 6PZ -0.00003 0.00013 0.00000 -0.00001 -0.00001 79 7D 0 0.00004 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00002 -0.00002 0.00000 0.00000 0.00000 81 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 82 7D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00010 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00004 -0.00006 0.00000 0.00000 0.00000 86 8D-1 0.00000 -0.00004 0.00000 0.00000 0.00000 87 8D+2 -0.00018 0.00000 0.00000 0.00000 0.00000 88 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5PY 0.00098 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 99 6PY -0.00437 0.00000 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00004 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00010 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2S 0.00533 0.00000 0.00000 0.00000 0.00000 113 3S 0.00632 0.00000 -0.00003 -0.00001 0.00000 114 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00057 0.00001 0.00001 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00503 0.00003 0.00000 0.00000 0.00000 121 6PY -0.00122 -0.00001 -0.00001 0.00000 0.00000 122 6PZ -0.00003 0.00013 0.00000 -0.00001 -0.00001 123 7D 0 0.00004 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00001 -0.00002 0.00000 0.00000 0.00000 125 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 126 7D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00010 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00004 -0.00006 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00004 0.00000 0.00000 0.00000 131 8D+2 -0.00018 0.00000 0.00000 0.00000 0.00000 132 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S -0.00043 0.00000 0.00000 0.00000 0.00000 134 2S -0.00267 -0.00009 0.00033 0.00000 0.00001 135 3S -0.01213 -0.00008 0.00036 0.00001 0.00000 136 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 139 5PX -0.00179 -0.00001 0.00025 0.00000 0.00003 140 5PY 0.00035 -0.00001 0.00054 0.00003 0.00003 141 5PZ -0.00002 -0.00024 0.00003 0.00024 0.00089 142 6PX -0.00596 -0.00003 0.00000 0.00000 0.00000 143 6PY 0.00296 -0.00001 -0.00003 0.00000 0.00000 144 6PZ 0.00003 -0.00055 0.00000 0.00002 0.00005 145 7D 0 -0.00003 0.00000 -0.00002 0.00000 0.00000 146 7D+1 0.00001 -0.00002 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00010 0.00000 -0.00001 -0.00002 148 7D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 149 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 150 8D 0 -0.00007 0.00000 -0.00002 0.00000 0.00000 151 8D+1 0.00003 -0.00004 0.00000 0.00000 -0.00002 152 8D-1 0.00000 0.00025 0.00000 -0.00006 -0.00006 153 8D+2 0.00004 0.00000 -0.00005 0.00000 0.00000 154 8D-2 -0.00002 0.00000 0.00003 0.00000 -0.00001 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00053 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 159 4PY -0.00543 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00076 0.00000 -0.00003 0.00000 161 5PX 0.00000 0.00000 -0.00099 0.00000 0.00000 162 5PY 0.00547 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00172 0.00000 0.00052 0.00000 164 9 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 165 2S -0.00235 -0.00003 0.00000 0.00000 0.00000 166 3S -0.00756 -0.00010 -0.00003 -0.00001 0.00000 167 4PX -0.00062 -0.00001 -0.00001 0.00000 0.00000 168 4PY 0.00305 -0.00001 0.00000 0.00000 0.00000 169 4PZ -0.00001 0.00048 0.00000 -0.00001 0.00000 170 5PX -0.00267 -0.00004 0.00028 0.00002 0.00001 171 5PY 0.00349 -0.00001 -0.00002 0.00000 0.00000 172 5PZ -0.00001 0.00058 0.00000 -0.00021 0.00006 173 10 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 174 2S 0.00023 0.00000 0.00000 0.00000 0.00000 175 3S -0.00066 -0.00001 0.00000 0.00000 0.00000 176 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00061 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 179 5PX 0.00045 0.00001 0.00000 0.00000 0.00000 180 5PY -0.00071 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00048 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 191 12 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 192 2S 0.00023 0.00000 0.00000 0.00000 0.00000 193 3S -0.00066 -0.00001 0.00000 0.00000 0.00000 194 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00061 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 197 5PX 0.00045 0.00001 0.00000 0.00000 0.00000 198 5PY -0.00071 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 200 13 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 201 2S -0.00235 -0.00003 0.00000 0.00000 0.00000 202 3S -0.00756 -0.00010 -0.00003 -0.00001 0.00000 203 4PX -0.00062 -0.00001 -0.00001 0.00000 0.00000 204 4PY 0.00305 -0.00001 0.00000 0.00000 0.00000 205 4PZ -0.00001 0.00048 0.00000 -0.00001 0.00000 206 5PX -0.00267 -0.00004 0.00028 0.00002 0.00000 207 5PY 0.00349 -0.00001 -0.00002 0.00000 0.00000 208 5PZ -0.00001 0.00058 0.00000 -0.00021 0.00006 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00178 0.00001 0.00000 0.00000 0.00000 212 2S 0.00553 0.00004 0.00003 0.00000 0.00000 213 16 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 214 2S 0.00117 0.00002 0.00000 0.00000 0.00000 215 17 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 216 2S 0.00117 0.00002 0.00000 0.00000 0.00000 217 18 H 1S 0.00178 0.00001 0.00000 0.00000 0.00000 218 2S 0.00553 0.00004 0.00003 0.00000 0.00000 16 17 18 19 20 16 7D+2 1.47738 17 7D-2 0.00000 1.50001 18 8D 0 0.00000 0.00000 0.11275 19 8D+1 0.00000 0.00000 0.00000 0.11706 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11726 21 8D+2 0.17529 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17513 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00008 0.00000 0.00000 24 2S 0.00235 0.00000 0.00070 0.00000 0.00000 25 3S 0.00083 0.00000 0.00036 0.00000 0.00000 26 4PX -0.00006 0.00000 -0.00014 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 29 5PX 0.00343 0.00000 0.00112 0.00000 0.00000 30 5PY 0.00000 -0.00028 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00241 0.00000 32 6PX 0.00005 0.00000 0.00023 0.00000 0.00000 33 6PY 0.00000 -0.00044 0.00000 0.00000 0.00000 34 6PZ 0.00000 0.00000 0.00000 0.00027 0.00000 35 7D 0 -0.00002 0.00000 -0.00004 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 -0.00016 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 38 7D+2 -0.00010 0.00000 0.00010 0.00000 0.00000 39 7D-2 0.00000 -0.00004 0.00000 0.00000 0.00000 40 8D 0 0.00011 0.00000 0.00009 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00054 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 43 8D+2 -0.00011 0.00000 0.00018 0.00000 0.00000 44 8D-2 0.00000 -0.00058 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00004 0.00000 0.00000 46 2S 0.00030 0.00024 0.00079 0.00000 0.00002 47 3S 0.00030 0.00039 0.00083 0.00002 0.00000 48 4PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 49 4PY 0.00000 -0.00003 -0.00010 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 51 5PX 0.00137 0.00002 0.00033 0.00000 0.00005 52 5PY 0.00004 0.00211 0.00070 0.00005 0.00004 53 5PZ 0.00001 0.00002 0.00005 0.00052 0.00191 54 6PX -0.00027 0.00000 -0.00001 0.00000 0.00001 55 6PY -0.00001 0.00000 -0.00008 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00004 0.00012 57 7D 0 -0.00001 -0.00002 -0.00002 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 59 7D-1 0.00000 0.00000 0.00000 -0.00005 -0.00004 60 7D+2 0.00000 -0.00007 -0.00003 0.00000 0.00000 61 7D-2 -0.00008 -0.00004 0.00007 0.00000 0.00000 62 8D 0 0.00002 -0.00005 0.00012 0.00000 0.00001 63 8D+1 -0.00001 0.00000 0.00001 0.00001 0.00023 64 8D-1 0.00000 -0.00001 0.00001 0.00006 0.00032 65 8D+2 -0.00012 -0.00020 -0.00003 0.00001 0.00000 66 8D-2 -0.00057 -0.00017 0.00013 0.00000 0.00001 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 69 3S 0.00003 0.00000 -0.00009 -0.00002 0.00000 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00002 -0.00001 0.00004 0.00000 0.00000 74 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6PX 0.00001 0.00000 0.00002 -0.00001 -0.00001 77 6PY -0.00008 0.00000 -0.00002 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 91 3S 0.00001 0.00000 -0.00005 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX -0.00003 0.00000 -0.00001 0.00000 0.00000 99 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 113 3S 0.00003 0.00000 -0.00009 -0.00002 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00002 -0.00001 0.00004 0.00000 0.00000 118 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 6PX 0.00001 0.00000 0.00002 -0.00001 -0.00001 121 6PY -0.00008 0.00000 -0.00002 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00004 0.00000 0.00000 134 2S 0.00030 0.00024 0.00079 0.00000 0.00002 135 3S 0.00029 0.00039 0.00083 0.00002 0.00000 136 4PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 137 4PY 0.00000 -0.00003 -0.00010 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 139 5PX 0.00137 0.00002 0.00033 0.00000 0.00005 140 5PY 0.00004 0.00211 0.00070 0.00005 0.00004 141 5PZ 0.00001 0.00002 0.00005 0.00052 0.00191 142 6PX -0.00027 0.00000 -0.00001 0.00000 0.00001 143 6PY -0.00001 0.00000 -0.00008 0.00000 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00004 0.00012 145 7D 0 -0.00001 -0.00002 -0.00002 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00000 0.00000 -0.00005 -0.00004 148 7D+2 0.00000 -0.00007 -0.00003 0.00000 0.00000 149 7D-2 -0.00008 -0.00004 0.00007 0.00000 0.00000 150 8D 0 0.00002 -0.00005 0.00012 0.00000 0.00001 151 8D+1 -0.00001 0.00000 0.00001 0.00001 0.00023 152 8D-1 0.00000 -0.00001 0.00001 0.00006 0.00032 153 8D+2 -0.00012 -0.00020 -0.00003 0.00001 0.00000 154 8D-2 -0.00057 -0.00017 0.00013 0.00000 0.00001 155 8 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 156 2S -0.00020 0.00000 -0.00024 0.00000 0.00000 157 3S -0.00132 0.00000 -0.00127 0.00000 0.00000 158 4PX -0.00051 0.00000 -0.00077 0.00000 0.00000 159 4PY 0.00000 -0.00007 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 161 5PX -0.00523 0.00000 -0.00136 0.00000 0.00000 162 5PY 0.00000 0.00087 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00069 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00002 0.00000 0.00000 166 3S 0.00006 -0.00041 -0.00009 -0.00002 0.00000 167 4PX 0.00000 -0.00003 0.00007 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 170 5PX -0.00010 0.00061 0.00051 0.00005 0.00001 171 5PY -0.00024 -0.00001 -0.00006 0.00000 0.00000 172 5PZ -0.00001 0.00000 0.00001 -0.00064 0.00018 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00001 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00003 0.00003 0.00001 0.00001 0.00000 180 5PY 0.00001 0.00000 0.00003 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00001 0.00000 0.00001 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00001 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00003 0.00003 0.00001 0.00001 0.00000 198 5PY 0.00001 0.00000 0.00003 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00002 0.00000 0.00000 202 3S 0.00006 -0.00041 -0.00009 -0.00002 0.00000 203 4PX 0.00000 -0.00003 0.00007 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 206 5PX -0.00010 0.00062 0.00051 0.00005 0.00001 207 5PY -0.00024 -0.00001 -0.00006 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00001 -0.00064 0.00018 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 212 2S 0.00001 0.00008 0.00023 0.00000 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 218 2S 0.00001 0.00008 0.00023 0.00000 0.00001 21 22 23 24 25 21 8D+2 0.11630 22 8D-2 0.00000 0.11483 23 2 Ag 1S 0.00025 0.00000 1.97081 24 2S 0.00450 0.00000 0.00796 0.30517 25 3S 0.00188 0.00000 -0.00035 -0.00434 0.17444 26 4PX -0.00060 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00489 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 -0.00083 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PX 0.00019 0.00000 0.00000 0.00000 0.00000 33 6PY 0.00000 -0.00116 0.00000 0.00000 0.00000 34 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 7D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 -0.00017 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 -0.00055 0.00000 0.00000 0.00000 40 8D 0 0.00017 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00032 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00008 0.00014 0.00000 0.00002 -0.00024 46 2S 0.00027 0.00013 0.00000 0.03725 -0.01815 47 3S 0.00065 0.00086 0.00034 0.01043 -0.02016 48 4PX -0.00017 -0.00003 0.00000 -0.00023 0.00008 49 4PY 0.00001 -0.00028 0.00000 -0.00075 0.00019 50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5PX 0.00254 -0.00012 0.00020 0.00192 -0.00199 52 5PY -0.00024 0.00310 0.00073 0.00741 -0.00491 53 5PZ 0.00001 0.00003 0.00000 0.00004 -0.00005 54 6PX -0.00070 0.00011 0.00008 -0.00255 -0.00206 55 6PY 0.00000 0.00000 -0.00013 0.00018 -0.00471 56 6PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 57 7D 0 0.00001 -0.00006 0.00000 0.00023 0.00028 58 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 60 7D+2 -0.00010 -0.00020 0.00000 0.00034 0.00023 61 7D-2 -0.00054 -0.00003 0.00000 0.00120 0.00078 62 8D 0 0.00005 0.00001 0.00007 0.00038 0.00060 63 8D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 64 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001 65 8D+2 -0.00030 0.00016 0.00004 0.00055 0.00053 66 8D-2 -0.00066 0.00001 0.00013 0.00194 0.00185 67 4 Ag 1S 0.00000 0.00000 0.00000 -0.00003 -0.00029 68 2S -0.00002 -0.00009 -0.00003 0.02952 -0.02037 69 3S 0.00008 -0.00003 0.00010 0.00950 -0.01900 70 4PX 0.00000 0.00000 0.00000 -0.00029 0.00004 71 4PY 0.00000 0.00000 0.00000 -0.00057 0.00019 72 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 5PX 0.00008 -0.00006 0.00021 0.00430 -0.00176 74 5PY -0.00001 0.00003 0.00050 0.00582 -0.00469 75 5PZ 0.00000 0.00000 0.00000 0.00006 -0.00006 76 6PX 0.00001 -0.00003 -0.00012 0.00027 -0.00156 77 6PY -0.00021 0.00000 0.00003 -0.00139 -0.00451 78 6PZ 0.00000 0.00000 0.00000 -0.00006 0.00005 79 7D 0 0.00000 0.00000 0.00000 0.00019 0.00022 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00034 0.00018 83 7D-2 0.00000 0.00000 0.00000 0.00118 0.00071 84 8D 0 0.00000 0.00000 0.00006 0.00030 0.00048 85 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 86 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000 87 8D+2 0.00000 0.00000 0.00003 0.00060 0.00043 88 8D-2 0.00000 -0.00001 0.00012 0.00199 0.00167 89 5 Ag 1S 0.00000 0.00000 0.00000 -0.00004 -0.00039 90 2S -0.00005 0.00000 -0.00004 0.02668 -0.02342 91 3S 0.00001 0.00000 0.00040 0.00546 -0.02027 92 4PX 0.00000 0.00000 0.00000 -0.00085 0.00023 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00003 0.00000 0.00084 0.01008 -0.00676 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX -0.00006 0.00000 0.00008 -0.00092 -0.00564 99 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00022 0.00026 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00154 0.00076 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00007 0.00031 0.00055 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00016 0.00262 0.00177 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00003 -0.00029 112 2S -0.00002 -0.00009 -0.00003 0.02952 -0.02038 113 3S 0.00008 -0.00003 0.00010 0.00949 -0.01899 114 4PX 0.00000 0.00000 0.00000 -0.00029 0.00004 115 4PY 0.00000 0.00000 0.00000 -0.00057 0.00019 116 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 5PX 0.00008 -0.00006 0.00021 0.00431 -0.00177 118 5PY -0.00001 0.00003 0.00050 0.00581 -0.00468 119 5PZ 0.00000 0.00000 0.00000 0.00006 -0.00006 120 6PX 0.00001 -0.00003 -0.00012 0.00026 -0.00156 121 6PY -0.00021 0.00000 0.00003 -0.00140 -0.00451 122 6PZ 0.00000 0.00000 0.00000 -0.00006 0.00005 123 7D 0 0.00000 0.00000 0.00000 0.00019 0.00022 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00034 0.00018 127 7D-2 0.00000 0.00000 0.00000 0.00118 0.00072 128 8D 0 0.00000 0.00000 0.00006 0.00030 0.00048 129 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 130 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000 131 8D+2 0.00000 0.00000 0.00003 0.00060 0.00043 132 8D-2 0.00000 -0.00001 0.00012 0.00200 0.00167 133 7 Ag 1S 0.00008 0.00014 0.00000 0.00002 -0.00024 134 2S 0.00027 0.00013 0.00000 0.03726 -0.01815 135 3S 0.00065 0.00086 0.00034 0.01043 -0.02017 136 4PX -0.00017 -0.00003 0.00000 -0.00023 0.00008 137 4PY 0.00001 -0.00028 0.00000 -0.00075 0.00019 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX 0.00254 -0.00012 0.00020 0.00192 -0.00199 140 5PY -0.00024 0.00310 0.00074 0.00741 -0.00491 141 5PZ 0.00001 0.00003 0.00000 0.00004 -0.00005 142 6PX -0.00070 0.00011 0.00008 -0.00256 -0.00206 143 6PY 0.00000 0.00000 -0.00013 0.00018 -0.00471 144 6PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 145 7D 0 0.00001 -0.00006 0.00000 0.00023 0.00028 146 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 148 7D+2 -0.00010 -0.00020 0.00000 0.00035 0.00023 149 7D-2 -0.00054 -0.00004 0.00000 0.00120 0.00078 150 8D 0 0.00005 0.00001 0.00007 0.00038 0.00060 151 8D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001 153 8D+2 -0.00030 0.00016 0.00004 0.00055 0.00053 154 8D-2 -0.00066 0.00001 0.00013 0.00194 0.00185 155 8 N 1S 0.00012 0.00000 0.00000 0.00000 0.00000 156 2S -0.00196 0.00000 0.00000 0.00000 -0.00003 157 3S -0.00411 0.00000 0.00000 -0.00006 0.00016 158 4PX -0.00327 0.00000 0.00000 -0.00002 0.00031 159 4PY 0.00000 0.00101 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00634 0.00000 0.00000 -0.00042 0.00052 162 5PY 0.00000 0.00029 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00009 -0.00011 0.00000 0.00000 -0.00002 166 3S 0.00033 -0.00114 0.00000 0.00000 0.00003 167 4PX 0.00014 0.00017 0.00000 0.00000 0.00012 168 4PY 0.00003 0.00002 0.00000 0.00000 -0.00003 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00016 0.00187 0.00000 0.00002 0.00012 171 5PY -0.00064 -0.00030 0.00000 0.00000 -0.00003 172 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S -0.00006 0.00004 0.00000 0.00000 0.00000 176 4PX -0.00001 0.00000 0.00000 0.00000 -0.00001 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00018 0.00019 0.00000 0.00000 -0.00001 180 5PY 0.00005 0.00002 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S -0.00001 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00005 0.00000 0.00000 0.00000 -0.00001 189 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S -0.00006 0.00004 0.00000 0.00000 0.00000 194 4PX -0.00001 0.00000 0.00000 0.00000 -0.00001 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00018 0.00019 0.00000 0.00000 -0.00001 198 5PY 0.00005 0.00002 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00009 -0.00011 0.00000 0.00000 -0.00002 202 3S 0.00033 -0.00114 0.00000 0.00000 0.00003 203 4PX 0.00014 0.00017 0.00000 0.00000 0.00012 204 4PY 0.00003 0.00002 0.00000 0.00000 -0.00003 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00016 0.00187 0.00000 0.00002 0.00012 207 5PY -0.00064 -0.00030 0.00000 0.00000 -0.00003 208 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00002 -0.00003 0.00000 0.00000 0.00006 212 2S 0.00007 0.00036 0.00000 0.00001 0.00008 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00002 -0.00003 0.00000 0.00000 0.00006 218 2S 0.00007 0.00036 0.00000 0.00001 0.00008 26 27 28 29 30 26 4PX 2.01897 27 4PY 0.00000 2.01660 28 4PZ 0.00000 0.00000 1.99750 29 5PX -0.01114 0.00000 0.00000 0.07868 30 5PY 0.00000 -0.01044 0.00000 0.00000 0.07449 31 5PZ 0.00000 0.00000 0.00131 0.00000 0.00000 32 6PX -0.00132 0.00000 0.00000 -0.00412 0.00000 33 6PY 0.00000 -0.00124 0.00000 0.00000 -0.00712 34 6PZ 0.00000 0.00000 -0.00031 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00052 0.00193 46 2S -0.00076 -0.00185 -0.00001 0.01232 0.03081 47 3S 0.00002 0.00034 0.00000 0.00255 0.00414 48 4PX 0.00000 0.00000 0.00000 0.00001 -0.00026 49 4PY 0.00000 0.00000 0.00000 -0.00032 0.00020 50 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 5PX 0.00002 0.00003 0.00000 0.00157 0.00150 52 5PY 0.00002 0.00075 0.00000 0.00185 -0.00177 53 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00005 54 6PX -0.00016 -0.00001 0.00000 0.00392 -0.00024 55 6PY -0.00001 0.00001 0.00000 0.00036 0.00058 56 6PZ 0.00000 0.00000 0.00003 -0.00001 -0.00005 57 7D 0 0.00000 -0.00001 0.00000 0.00019 0.00067 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 59 7D-1 0.00000 0.00000 0.00000 0.00002 0.00004 60 7D+2 -0.00001 -0.00001 0.00000 0.00037 0.00007 61 7D-2 0.00000 -0.00003 0.00000 0.00005 0.00238 62 8D 0 -0.00003 -0.00009 0.00000 0.00027 0.00094 63 8D+1 0.00000 0.00000 -0.00002 -0.00001 0.00002 64 8D-1 0.00000 -0.00001 -0.00005 0.00003 0.00006 65 8D+2 -0.00008 -0.00005 0.00000 0.00059 -0.00041 66 8D-2 -0.00003 -0.00030 0.00000 -0.00039 0.00354 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00066 0.00158 68 2S -0.00067 -0.00170 -0.00001 0.01028 0.02816 69 3S 0.00010 0.00020 0.00000 0.00059 0.00482 70 4PX 0.00000 0.00000 0.00000 0.00006 -0.00031 71 4PY 0.00000 0.00000 0.00000 -0.00034 0.00010 72 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 73 5PX 0.00007 -0.00002 0.00000 0.00176 0.00254 74 5PY -0.00006 0.00060 0.00000 0.00242 -0.00124 75 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00007 76 6PX -0.00010 0.00003 0.00000 0.00241 -0.00027 77 6PY -0.00001 0.00000 0.00000 0.00020 0.00045 78 6PZ 0.00000 0.00000 0.00002 -0.00002 -0.00006 79 7D 0 0.00000 -0.00001 0.00000 0.00023 0.00058 80 7D+1 0.00000 0.00000 0.00000 0.00001 0.00002 81 7D-1 0.00000 0.00000 0.00000 0.00003 0.00004 82 7D+2 -0.00001 0.00000 0.00000 0.00036 -0.00004 83 7D-2 -0.00001 -0.00003 0.00000 0.00026 0.00229 84 8D 0 -0.00002 -0.00007 0.00000 0.00031 0.00084 85 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 86 8D-1 0.00000 -0.00001 -0.00004 0.00005 0.00007 87 8D+2 -0.00007 -0.00003 0.00000 0.00062 -0.00050 88 8D-2 -0.00007 -0.00025 0.00000 -0.00013 0.00340 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00261 0.00000 90 2S -0.00279 0.00000 0.00000 0.04387 0.00000 91 3S 0.00031 0.00000 0.00000 0.00505 0.00000 92 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00033 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00101 0.00000 0.00000 -0.00167 0.00000 96 5PY 0.00000 -0.00031 0.00000 0.00000 0.00517 97 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 6PX 0.00007 0.00000 0.00000 -0.00034 0.00000 99 6PY 0.00000 -0.00010 0.00000 0.00000 0.00215 100 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000 101 7D 0 -0.00001 0.00000 0.00000 0.00083 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 -0.00005 0.00000 0.00000 0.00343 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00040 106 8D 0 -0.00012 0.00000 0.00000 0.00123 0.00000 107 8D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 -0.00049 0.00000 0.00000 0.00466 0.00000 110 8D-2 0.00000 -0.00002 0.00000 0.00000 -0.00117 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00066 0.00158 112 2S -0.00067 -0.00170 -0.00001 0.01029 0.02815 113 3S 0.00010 0.00020 0.00000 0.00059 0.00482 114 4PX 0.00000 0.00000 0.00000 0.00006 -0.00031 115 4PY 0.00000 0.00000 0.00000 -0.00034 0.00010 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 5PX 0.00007 -0.00002 0.00000 0.00175 0.00254 118 5PY -0.00006 0.00060 0.00000 0.00242 -0.00124 119 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00007 120 6PX -0.00010 0.00003 0.00000 0.00241 -0.00028 121 6PY -0.00001 0.00000 0.00000 0.00020 0.00045 122 6PZ 0.00000 0.00000 0.00002 -0.00002 -0.00006 123 7D 0 0.00000 -0.00001 0.00000 0.00023 0.00058 124 7D+1 0.00000 0.00000 0.00000 0.00001 0.00002 125 7D-1 0.00000 0.00000 0.00000 0.00003 0.00004 126 7D+2 -0.00001 0.00000 0.00000 0.00036 -0.00004 127 7D-2 -0.00001 -0.00003 0.00000 0.00026 0.00230 128 8D 0 -0.00002 -0.00007 0.00000 0.00032 0.00084 129 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 130 8D-1 0.00000 -0.00001 -0.00004 0.00005 0.00007 131 8D+2 -0.00007 -0.00003 0.00000 0.00062 -0.00050 132 8D-2 -0.00007 -0.00025 0.00000 -0.00013 0.00340 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00052 0.00193 134 2S -0.00075 -0.00185 -0.00001 0.01231 0.03083 135 3S 0.00002 0.00034 0.00000 0.00255 0.00414 136 4PX 0.00000 0.00000 0.00000 0.00001 -0.00026 137 4PY 0.00000 0.00000 0.00000 -0.00032 0.00020 138 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 139 5PX 0.00002 0.00003 0.00000 0.00157 0.00150 140 5PY 0.00002 0.00075 0.00000 0.00185 -0.00178 141 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00005 142 6PX -0.00016 -0.00001 0.00000 0.00392 -0.00024 143 6PY -0.00001 0.00001 0.00000 0.00036 0.00058 144 6PZ 0.00000 0.00000 0.00003 -0.00001 -0.00005 145 7D 0 0.00000 -0.00001 0.00000 0.00019 0.00067 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 147 7D-1 0.00000 0.00000 0.00000 0.00002 0.00004 148 7D+2 -0.00001 -0.00001 0.00000 0.00037 0.00007 149 7D-2 0.00000 -0.00003 0.00000 0.00005 0.00238 150 8D 0 -0.00003 -0.00009 0.00000 0.00027 0.00094 151 8D+1 0.00000 0.00000 -0.00002 -0.00001 0.00002 152 8D-1 0.00000 -0.00001 -0.00005 0.00003 0.00006 153 8D+2 -0.00008 -0.00005 0.00000 0.00059 -0.00040 154 8D-2 -0.00003 -0.00030 0.00000 -0.00039 0.00354 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 157 3S 0.00000 0.00000 0.00000 -0.00041 0.00000 158 4PX 0.00000 0.00000 0.00000 -0.00015 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00165 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 167 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00004 -0.00001 171 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00004 -0.00001 207 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00006 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00006 0.00001 31 32 33 34 35 31 5PZ 0.00826 32 6PX 0.00000 0.04036 33 6PY 0.00000 0.00000 0.04708 34 6PZ 0.00240 0.00000 0.00000 0.00227 35 7D 0 0.00000 0.00000 0.00000 0.00000 1.51505 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.17157 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00001 0.00016 0.00188 0.00000 0.00000 46 2S 0.00017 0.00056 -0.00454 -0.00003 0.00014 47 3S 0.00011 0.00068 -0.00136 -0.00007 0.00017 48 4PX 0.00000 -0.00024 0.00001 0.00000 0.00000 49 4PY 0.00000 -0.00002 0.00001 0.00000 -0.00001 50 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 51 5PX -0.00006 0.00025 -0.00075 0.00000 0.00014 52 5PY -0.00005 -0.00006 0.00003 -0.00001 0.00043 53 5PZ 0.00033 0.00003 0.00002 0.00010 0.00002 54 6PX -0.00002 -0.00525 -0.00256 0.00000 0.00000 55 6PY -0.00001 -0.00053 -0.00158 -0.00001 -0.00002 56 6PZ -0.00045 0.00000 0.00003 -0.00048 0.00000 57 7D 0 0.00003 0.00004 0.00013 0.00000 -0.00002 58 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 59 7D-1 0.00080 0.00001 0.00000 0.00015 0.00000 60 7D+2 0.00000 0.00000 -0.00011 0.00000 -0.00001 61 7D-2 0.00002 -0.00014 0.00000 0.00000 -0.00001 62 8D 0 0.00006 0.00011 0.00037 0.00001 -0.00006 63 8D+1 0.00060 -0.00003 -0.00001 0.00015 0.00000 64 8D-1 0.00176 0.00002 0.00000 0.00038 -0.00001 65 8D+2 0.00001 -0.00001 -0.00030 0.00000 -0.00002 66 8D-2 0.00004 -0.00037 -0.00001 0.00000 -0.00003 67 4 Ag 1S 0.00001 0.00027 0.00221 0.00000 0.00000 68 2S 0.00021 -0.00011 -0.00611 -0.00002 0.00012 69 3S 0.00013 0.00068 -0.00744 -0.00006 0.00014 70 4PX 0.00000 -0.00014 -0.00003 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00001 0.00000 -0.00001 72 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 73 5PX -0.00006 -0.00090 -0.00064 0.00000 0.00013 74 5PY -0.00004 -0.00031 -0.00001 -0.00001 0.00038 75 5PZ 0.00036 0.00004 0.00003 0.00019 0.00003 76 6PX -0.00002 -0.00309 0.00099 0.00001 0.00000 77 6PY -0.00001 -0.00074 0.00080 -0.00001 -0.00001 78 6PZ -0.00029 0.00000 0.00006 -0.00043 0.00000 79 7D 0 0.00004 0.00005 0.00012 0.00000 -0.00001 80 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 81 7D-1 0.00067 0.00001 0.00000 0.00016 0.00000 82 7D+2 0.00000 0.00003 -0.00009 0.00000 0.00000 83 7D-2 0.00003 -0.00007 0.00000 0.00000 -0.00001 84 8D 0 0.00008 0.00015 0.00036 0.00001 -0.00005 85 8D+1 0.00059 -0.00003 -0.00003 0.00016 0.00000 86 8D-1 0.00150 0.00002 0.00000 0.00040 -0.00001 87 8D+2 0.00001 0.00009 -0.00021 0.00000 -0.00001 88 8D-2 0.00005 -0.00018 0.00000 0.00000 -0.00003 89 5 Ag 1S 0.00000 0.00338 0.00000 0.00000 0.00000 90 2S 0.00000 -0.00311 0.00000 0.00000 0.00017 91 3S 0.00000 -0.00624 0.00000 0.00000 0.00013 92 4PX 0.00000 0.00012 0.00000 0.00000 -0.00001 93 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 94 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 95 5PX 0.00000 -0.00003 0.00000 0.00000 0.00055 96 5PY 0.00000 0.00000 -0.00258 0.00000 0.00000 97 5PZ 0.00037 0.00000 0.00000 0.00015 0.00000 98 6PX 0.00000 0.00028 0.00000 0.00000 -0.00001 99 6PY 0.00000 0.00000 0.00146 0.00000 0.00000 100 6PZ -0.00046 0.00000 0.00000 -0.00040 0.00000 101 7D 0 0.00000 0.00013 0.00000 0.00000 -0.00002 102 7D+1 0.00101 0.00000 0.00000 0.00022 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 -0.00002 0.00000 0.00000 -0.00002 105 7D-2 0.00000 0.00000 -0.00013 0.00000 0.00000 106 8D 0 0.00000 0.00038 0.00000 0.00000 -0.00005 107 8D+1 0.00223 0.00000 0.00000 0.00054 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 -0.00006 0.00000 0.00000 -0.00005 110 8D-2 0.00000 0.00000 -0.00027 0.00000 0.00000 111 6 Ag 1S 0.00001 0.00027 0.00221 0.00000 0.00000 112 2S 0.00021 -0.00010 -0.00609 -0.00002 0.00012 113 3S 0.00013 0.00068 -0.00742 -0.00006 0.00014 114 4PX 0.00000 -0.00014 -0.00003 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 -0.00001 116 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 117 5PX -0.00006 -0.00090 -0.00064 0.00000 0.00013 118 5PY -0.00004 -0.00031 -0.00001 -0.00001 0.00038 119 5PZ 0.00036 0.00004 0.00003 0.00019 0.00003 120 6PX -0.00002 -0.00311 0.00099 0.00001 0.00000 121 6PY -0.00001 -0.00074 0.00080 -0.00001 -0.00001 122 6PZ -0.00029 0.00000 0.00006 -0.00043 0.00000 123 7D 0 0.00004 0.00005 0.00012 0.00000 -0.00001 124 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 125 7D-1 0.00067 0.00001 0.00000 0.00016 0.00000 126 7D+2 0.00000 0.00003 -0.00009 0.00000 0.00000 127 7D-2 0.00003 -0.00007 0.00000 0.00000 -0.00001 128 8D 0 0.00008 0.00015 0.00036 0.00001 -0.00005 129 8D+1 0.00060 -0.00003 -0.00003 0.00016 0.00000 130 8D-1 0.00150 0.00002 0.00000 0.00040 -0.00001 131 8D+2 0.00001 0.00009 -0.00021 0.00000 -0.00001 132 8D-2 0.00005 -0.00018 0.00000 0.00000 -0.00003 133 7 Ag 1S 0.00001 0.00016 0.00188 0.00000 0.00000 134 2S 0.00017 0.00057 -0.00452 -0.00003 0.00014 135 3S 0.00010 0.00067 -0.00137 -0.00007 0.00017 136 4PX 0.00000 -0.00024 0.00001 0.00000 0.00000 137 4PY 0.00000 -0.00002 0.00001 0.00000 -0.00001 138 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 139 5PX -0.00006 0.00025 -0.00075 0.00000 0.00014 140 5PY -0.00005 -0.00006 0.00003 -0.00001 0.00043 141 5PZ 0.00033 0.00003 0.00002 0.00010 0.00002 142 6PX -0.00002 -0.00526 -0.00256 0.00000 0.00000 143 6PY -0.00001 -0.00053 -0.00158 -0.00001 -0.00002 144 6PZ -0.00045 0.00000 0.00003 -0.00048 0.00000 145 7D 0 0.00003 0.00004 0.00013 0.00000 -0.00002 146 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 147 7D-1 0.00080 0.00001 0.00000 0.00015 0.00000 148 7D+2 0.00000 0.00000 -0.00011 0.00000 -0.00001 149 7D-2 0.00002 -0.00014 0.00000 0.00000 -0.00001 150 8D 0 0.00006 0.00011 0.00037 0.00001 -0.00006 151 8D+1 0.00060 -0.00003 -0.00001 0.00015 0.00000 152 8D-1 0.00177 0.00002 0.00000 0.00038 -0.00001 153 8D+2 0.00001 -0.00001 -0.00030 0.00000 -0.00002 154 8D-2 0.00004 -0.00036 -0.00001 0.00000 -0.00003 155 8 N 1S 0.00000 -0.00017 0.00000 0.00000 0.00000 156 2S 0.00000 0.00163 0.00000 0.00000 0.00000 157 3S 0.00000 0.00696 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00299 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00057 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 161 5PX 0.00000 0.00741 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00055 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 164 9 C 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 165 2S 0.00000 -0.00051 0.00016 0.00000 0.00000 166 3S 0.00000 -0.00108 0.00062 0.00000 0.00000 167 4PX 0.00000 -0.00147 0.00004 0.00000 0.00000 168 4PY 0.00000 -0.00007 -0.00026 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 170 5PX 0.00000 0.00010 0.00057 0.00000 0.00000 171 5PY 0.00000 0.00015 -0.00032 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 173 10 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00000 0.00012 -0.00001 0.00000 0.00000 175 3S 0.00000 0.00063 0.00004 0.00000 0.00000 176 4PX 0.00000 0.00050 0.00002 0.00000 0.00000 177 4PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00064 -0.00002 0.00000 0.00000 180 5PY 0.00000 -0.00006 0.00005 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 182 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00011 0.00000 0.00000 0.00000 185 4PX 0.00000 -0.00017 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00015 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S 0.00000 0.00012 -0.00001 0.00000 0.00000 193 3S 0.00000 0.00063 0.00004 0.00000 0.00000 194 4PX 0.00000 0.00050 0.00002 0.00000 0.00000 195 4PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00064 -0.00002 0.00000 0.00000 198 5PY 0.00000 -0.00006 0.00005 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 200 13 C 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 201 2S 0.00000 -0.00051 0.00016 0.00000 0.00000 202 3S 0.00000 -0.00108 0.00062 0.00000 0.00000 203 4PX 0.00000 -0.00147 0.00004 0.00000 0.00000 204 4PY 0.00000 -0.00007 -0.00027 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 206 5PX 0.00000 0.00010 0.00057 0.00000 0.00000 207 5PY 0.00000 0.00015 -0.00032 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 209 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 210 2S 0.00000 0.00007 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00084 -0.00026 0.00000 0.00000 212 2S 0.00000 -0.00259 -0.00095 0.00000 0.00000 213 16 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 214 2S 0.00000 -0.00015 -0.00003 0.00000 0.00000 215 17 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 216 2S 0.00000 -0.00015 -0.00003 0.00000 0.00000 217 18 H 1S 0.00000 -0.00084 -0.00026 0.00000 0.00000 218 2S 0.00000 -0.00259 -0.00095 0.00000 0.00000 36 37 38 39 40 36 7D+1 1.51449 37 7D-1 0.00000 1.51497 38 7D+2 0.00000 0.00000 1.45736 39 7D-2 0.00000 0.00000 0.00000 1.48357 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.10873 41 8D+1 0.17512 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.17485 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.16927 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.17186 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 46 2S 0.00000 0.00001 0.00048 0.00071 0.00043 47 3S 0.00001 0.00003 0.00014 0.00022 0.00036 48 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 49 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00008 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00003 0.00113 0.00004 0.00018 52 5PY 0.00003 0.00004 0.00002 0.00179 0.00056 53 5PZ 0.00024 0.00075 0.00001 0.00002 0.00004 54 6PX 0.00000 0.00000 -0.00009 0.00007 0.00000 55 6PY 0.00000 0.00000 -0.00005 0.00000 -0.00004 56 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00002 58 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 59 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00001 -0.00007 0.00001 61 7D-2 0.00000 0.00000 -0.00007 -0.00004 0.00007 62 8D 0 0.00000 0.00000 0.00001 0.00000 0.00007 63 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 64 8D-1 -0.00007 -0.00007 0.00000 -0.00001 0.00001 65 8D+2 0.00000 0.00000 -0.00015 -0.00047 0.00002 66 8D-2 0.00000 -0.00001 -0.00047 -0.00012 0.00010 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 68 2S 0.00000 0.00002 0.00043 0.00065 0.00033 69 3S 0.00001 0.00003 0.00010 0.00015 0.00030 70 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 71 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00006 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00004 0.00089 0.00016 0.00019 74 5PY 0.00003 0.00005 -0.00001 0.00160 0.00050 75 5PZ 0.00024 0.00064 0.00001 0.00003 0.00005 76 6PX 0.00000 0.00000 -0.00005 0.00005 -0.00001 77 6PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 78 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00002 80 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 81 7D-1 -0.00001 -0.00001 0.00000 0.00000 -0.00001 82 7D+2 0.00000 0.00000 0.00000 -0.00004 0.00001 83 7D-2 0.00000 0.00000 -0.00005 -0.00004 0.00007 84 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00006 85 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 86 8D-1 -0.00006 -0.00004 0.00000 -0.00001 0.00001 87 8D+2 0.00000 0.00000 -0.00018 -0.00036 0.00002 88 8D-2 0.00000 -0.00001 -0.00034 -0.00016 0.00011 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 90 2S 0.00000 0.00000 0.00178 0.00000 0.00035 91 3S 0.00000 0.00000 0.00049 0.00000 0.00026 92 4PX 0.00000 0.00000 -0.00004 0.00000 -0.00009 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00199 0.00000 0.00072 96 5PY 0.00000 0.00000 0.00000 0.00018 0.00000 97 5PZ 0.00098 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003 99 6PY 0.00000 0.00000 0.00000 -0.00030 0.00000 100 6PZ -0.00005 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 -0.00002 0.00000 -0.00003 102 7D+1 -0.00003 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 -0.00011 0.00000 0.00008 105 7D-2 0.00000 0.00000 0.00000 -0.00004 0.00000 106 8D 0 0.00000 0.00000 0.00002 0.00000 0.00006 107 8D+1 -0.00015 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 -0.00052 0.00000 0.00013 110 8D-2 0.00000 0.00000 0.00000 -0.00052 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 112 2S 0.00000 0.00002 0.00042 0.00065 0.00033 113 3S 0.00001 0.00003 0.00010 0.00015 0.00030 114 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 115 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00006 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00004 0.00089 0.00016 0.00019 118 5PY 0.00003 0.00005 -0.00001 0.00160 0.00050 119 5PZ 0.00024 0.00064 0.00001 0.00003 0.00005 120 6PX 0.00000 0.00000 -0.00005 0.00005 -0.00001 121 6PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 122 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00002 124 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 125 7D-1 -0.00001 -0.00001 0.00000 0.00000 -0.00001 126 7D+2 0.00000 0.00000 0.00000 -0.00004 0.00001 127 7D-2 0.00000 0.00000 -0.00005 -0.00004 0.00007 128 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00006 129 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 130 8D-1 -0.00006 -0.00004 0.00000 -0.00001 0.00001 131 8D+2 0.00000 0.00000 -0.00019 -0.00036 0.00002 132 8D-2 0.00000 -0.00001 -0.00034 -0.00016 0.00011 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 134 2S 0.00000 0.00001 0.00048 0.00071 0.00043 135 3S 0.00001 0.00003 0.00015 0.00022 0.00036 136 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 137 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00008 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00003 0.00113 0.00004 0.00018 140 5PY 0.00003 0.00004 0.00002 0.00179 0.00056 141 5PZ 0.00024 0.00075 0.00001 0.00002 0.00004 142 6PX 0.00000 0.00000 -0.00009 0.00007 0.00000 143 6PY 0.00000 0.00000 -0.00005 0.00000 -0.00004 144 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00002 146 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 147 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00001 -0.00007 0.00001 149 7D-2 0.00000 0.00000 -0.00007 -0.00004 0.00007 150 8D 0 0.00000 0.00000 0.00001 0.00000 0.00007 151 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 152 8D-1 -0.00007 -0.00007 0.00000 -0.00001 0.00001 153 8D+2 0.00000 0.00000 -0.00015 -0.00047 0.00002 154 8D-2 0.00000 -0.00001 -0.00047 -0.00012 0.00010 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D+1 0.11307 42 8D-1 0.00000 0.11268 43 8D+2 0.00000 0.00000 0.10982 44 8D-2 0.00000 0.00000 0.00000 0.11119 45 3 Ag 1S 0.00000 0.00000 0.00006 0.00015 1.97564 46 2S 0.00000 0.00003 0.00081 0.00104 0.00464 47 3S 0.00002 0.00007 0.00033 0.00045 0.00124 48 4PX 0.00000 0.00000 -0.00017 -0.00003 0.00000 49 4PY 0.00000 0.00000 0.00001 -0.00029 0.00000 50 4PZ -0.00002 -0.00005 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00006 0.00205 -0.00030 0.00000 52 5PY 0.00005 0.00006 -0.00013 0.00259 0.00000 53 5PZ 0.00052 0.00159 0.00001 0.00004 0.00000 54 6PX -0.00001 0.00000 -0.00019 0.00019 0.00000 55 6PY 0.00000 0.00000 -0.00012 -0.00001 0.00000 56 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 58 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 59 7D-1 -0.00005 -0.00004 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 -0.00016 -0.00038 0.00000 61 7D-2 0.00000 -0.00001 -0.00039 -0.00001 0.00000 62 8D 0 0.00001 0.00002 0.00004 0.00008 0.00000 63 8D+1 0.00003 0.00005 -0.00001 0.00000 0.00000 64 8D-1 0.00004 0.00031 0.00000 0.00001 0.00000 65 8D+2 0.00000 0.00000 -0.00054 -0.00046 0.00000 66 8D-2 0.00000 0.00000 -0.00043 0.00004 0.00000 67 4 Ag 1S 0.00000 0.00000 0.00004 0.00013 0.00000 68 2S 0.00000 0.00003 0.00078 0.00097 -0.00006 69 3S 0.00003 0.00008 0.00024 0.00028 -0.00089 70 4PX 0.00000 0.00000 -0.00013 -0.00004 0.00000 71 4PY 0.00000 0.00000 0.00001 -0.00023 0.00000 72 4PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00007 0.00162 -0.00008 0.00105 74 5PY 0.00006 0.00007 -0.00016 0.00233 0.00000 75 5PZ 0.00051 0.00137 0.00001 0.00005 0.00001 76 6PX 0.00000 0.00000 -0.00014 0.00014 -0.00063 77 6PY 0.00000 0.00000 -0.00004 -0.00001 0.00000 78 6PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 80 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 81 7D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 -0.00019 -0.00028 0.00000 83 7D-2 0.00000 -0.00001 -0.00029 -0.00001 0.00000 84 8D 0 0.00001 0.00002 0.00003 0.00008 0.00003 85 8D+1 0.00005 0.00006 -0.00001 0.00000 0.00001 86 8D-1 0.00005 0.00030 0.00000 0.00001 0.00000 87 8D+2 0.00000 0.00000 -0.00059 -0.00036 0.00014 88 8D-2 0.00000 0.00001 -0.00032 0.00008 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00021 0.00000 0.00000 90 2S 0.00000 0.00000 0.00300 0.00000 0.00000 91 3S 0.00000 0.00000 0.00111 0.00000 0.00003 92 4PX 0.00000 0.00000 -0.00027 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 94 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00254 0.00000 0.00001 96 5PY 0.00000 0.00000 0.00000 0.00019 0.00000 97 5PZ 0.00209 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 0.00001 0.00000 0.00008 99 6PY 0.00000 0.00000 0.00000 -0.00075 -0.00006 100 6PZ -0.00014 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00001 0.00000 0.00000 102 7D+1 -0.00012 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 -0.00028 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 -0.00058 0.00000 106 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000 107 8D+1 0.00052 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 -0.00006 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 -0.00005 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 -0.00113 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00004 0.00013 0.00000 112 2S 0.00000 0.00003 0.00078 0.00097 0.00000 113 3S 0.00003 0.00008 0.00023 0.00028 0.00004 114 4PX 0.00000 0.00000 -0.00013 -0.00004 0.00000 115 4PY 0.00000 0.00000 0.00001 -0.00023 0.00000 116 4PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00007 0.00162 -0.00008 0.00000 118 5PY 0.00006 0.00007 -0.00016 0.00233 0.00000 119 5PZ 0.00051 0.00137 0.00001 0.00005 0.00000 120 6PX 0.00000 0.00000 -0.00014 0.00014 0.00000 121 6PY 0.00000 0.00000 -0.00004 -0.00001 0.00003 122 6PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 124 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 125 7D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00019 -0.00028 0.00000 127 7D-2 0.00000 -0.00001 -0.00029 -0.00001 0.00000 128 8D 0 0.00001 0.00002 0.00003 0.00008 0.00000 129 8D+1 0.00005 0.00006 -0.00001 0.00000 0.00000 130 8D-1 0.00005 0.00030 0.00000 0.00001 0.00000 131 8D+2 0.00000 0.00000 -0.00059 -0.00036 0.00000 132 8D-2 0.00000 0.00001 -0.00032 0.00008 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00006 0.00015 0.00000 134 2S 0.00000 0.00003 0.00081 0.00104 0.00000 135 3S 0.00002 0.00007 0.00033 0.00045 0.00011 136 4PX 0.00000 0.00000 -0.00017 -0.00003 0.00000 137 4PY 0.00000 0.00000 0.00001 -0.00029 0.00000 138 4PZ -0.00002 -0.00005 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00006 0.00205 -0.00030 0.00000 140 5PY 0.00004 0.00006 -0.00013 0.00259 0.00002 141 5PZ 0.00052 0.00159 0.00001 0.00004 0.00000 142 6PX -0.00001 0.00000 -0.00019 0.00019 0.00000 143 6PY 0.00000 0.00000 -0.00012 -0.00001 0.00007 144 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 146 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 147 7D-1 -0.00005 -0.00004 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 -0.00016 -0.00038 0.00000 149 7D-2 0.00000 -0.00001 -0.00039 -0.00001 0.00000 150 8D 0 0.00001 0.00002 0.00004 0.00008 0.00000 151 8D+1 0.00003 0.00005 -0.00001 0.00000 0.00000 152 8D-1 0.00004 0.00031 0.00000 0.00001 0.00000 153 8D+2 0.00000 0.00000 -0.00054 -0.00046 0.00000 154 8D-2 0.00000 0.00000 -0.00043 0.00004 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00001 0.00000 -0.00001 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.45789 47 3S 0.12612 0.13897 48 4PX 0.00000 0.00000 2.00225 49 4PY 0.00000 0.00000 0.00000 2.00078 50 4PZ 0.00000 0.00000 0.00000 0.00000 1.99631 51 5PX 0.00000 0.00000 -0.00187 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 -0.00082 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00195 54 6PX 0.00000 0.00000 0.00012 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 -0.00017 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S -0.00007 -0.00104 0.00000 0.00000 0.00000 68 2S 0.02384 -0.01101 -0.00144 0.00000 -0.00002 69 3S -0.00404 -0.03599 -0.00045 0.00000 -0.00001 70 4PX -0.00156 -0.00047 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 73 5PX 0.03137 0.01105 0.00082 0.00000 0.00001 74 5PY 0.00001 0.00000 0.00000 0.00001 0.00000 75 5PZ 0.00042 0.00013 0.00001 0.00000 -0.00001 76 6PX 0.00938 0.00507 -0.00003 0.00000 0.00000 77 6PY 0.00002 0.00002 0.00000 -0.00003 0.00000 78 6PZ -0.00013 -0.00005 0.00000 0.00000 0.00003 79 7D 0 0.00009 0.00028 -0.00001 0.00000 0.00000 80 7D+1 0.00003 0.00005 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00056 0.00073 -0.00002 0.00000 0.00000 83 7D-2 0.00001 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00024 0.00061 -0.00008 0.00000 -0.00001 85 8D+1 0.00005 0.00011 -0.00003 0.00000 -0.00004 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00085 0.00169 -0.00025 0.00000 -0.00001 88 8D-2 0.00002 0.00001 0.00000 -0.00005 0.00000 89 5 Ag 1S 0.00000 0.00003 0.00000 0.00000 0.00000 90 2S -0.00114 -0.00228 -0.00001 0.00000 0.00000 91 3S -0.00096 0.00080 0.00004 0.00002 0.00000 92 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00060 -0.00004 0.00001 0.00000 0.00000 96 5PY 0.00010 -0.00156 -0.00002 0.00000 0.00000 97 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 6PX 0.00262 0.00325 0.00004 -0.00002 0.00000 99 6PY 0.00345 0.00403 -0.00005 0.00000 0.00000 100 6PZ 0.00001 0.00001 0.00000 0.00000 0.00000 101 7D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 102 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00002 0.00000 0.00000 0.00000 105 7D-2 -0.00001 -0.00003 0.00000 0.00000 0.00000 106 8D 0 -0.00003 -0.00017 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 -0.00002 0.00004 0.00000 0.00000 0.00000 110 8D-2 -0.00011 -0.00011 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00005 0.00000 0.00000 0.00000 112 2S -0.00034 0.00103 0.00000 0.00000 0.00000 113 3S 0.00094 0.00509 0.00002 0.00001 0.00000 114 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00013 -0.00064 0.00000 0.00000 0.00000 118 5PY 0.00005 -0.00019 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00106 -0.00270 0.00000 -0.00001 0.00000 121 6PY 0.00187 0.00194 -0.00002 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00001 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00008 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 -0.00001 0.00003 0.00000 0.00000 0.00000 132 8D-2 -0.00002 0.00005 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00011 0.00000 0.00000 0.00000 134 2S -0.00178 -0.00502 0.00000 -0.00001 0.00000 135 3S -0.00502 -0.00821 0.00000 0.00004 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY -0.00001 0.00004 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00272 0.00263 0.00000 0.00001 0.00000 141 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 142 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00366 0.00181 0.00000 0.00001 0.00000 144 6PZ 0.00008 0.00011 0.00000 0.00000 0.00000 145 7D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00002 -0.00005 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 -0.00004 -0.00015 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 153 8D+2 -0.00016 -0.00017 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 156 2S -0.00003 -0.00004 0.00000 0.00000 0.00000 157 3S -0.00030 -0.00034 0.00000 0.00000 0.00000 158 4PX -0.00008 0.00007 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00008 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00112 -0.00034 0.00000 0.00000 0.00000 162 5PY 0.00024 0.00029 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 166 3S 0.00002 0.00007 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00019 0.00000 0.00000 0.00000 168 4PY 0.00000 -0.00014 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00010 0.00041 0.00000 0.00000 0.00000 171 5PY -0.00006 -0.00023 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 3S 0.00000 -0.00004 0.00000 0.00000 0.00000 176 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 177 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 180 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00001 0.00000 0.00000 0.00000 193 3S 0.00000 0.00020 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00007 0.00000 0.00000 0.00000 195 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00001 -0.00005 0.00000 0.00000 0.00000 198 5PY -0.00001 -0.00003 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 201 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 202 3S -0.00054 -0.00137 0.00000 0.00000 0.00000 203 4PX -0.00004 -0.00037 0.00000 0.00000 0.00000 204 4PY -0.00002 -0.00016 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00049 -0.00046 -0.00001 0.00000 0.00000 207 5PY -0.00023 -0.00030 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 212 2S 0.00000 0.00007 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00001 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 216 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 217 18 H 1S -0.00001 -0.00048 0.00000 0.00000 0.00000 218 2S 0.00111 0.00044 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.03564 52 5PY 0.00000 0.01884 53 5PZ 0.00000 0.00000 0.00444 54 6PX 0.00987 0.00000 0.00000 0.03402 55 6PY 0.00000 0.00347 0.00000 0.00000 0.00895 56 6PZ 0.00000 0.00000 0.00052 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00106 0.00000 0.00001 -0.00042 0.00000 68 2S 0.02886 0.00000 0.00042 0.01468 -0.00003 69 3S 0.01024 0.00001 0.00014 0.00880 -0.00002 70 4PX 0.00088 0.00000 0.00001 0.00001 0.00000 71 4PY 0.00000 0.00001 0.00000 0.00000 -0.00004 72 4PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 73 5PX -0.00713 0.00000 -0.00014 -0.00105 0.00001 74 5PY -0.00001 -0.00034 0.00000 0.00000 0.00007 75 5PZ -0.00015 0.00000 0.00018 -0.00008 0.00000 76 6PX -0.00081 0.00000 -0.00007 0.00313 0.00002 77 6PY 0.00000 0.00038 0.00000 -0.00003 -0.00302 78 6PZ -0.00012 0.00000 -0.00023 -0.00014 0.00000 79 7D 0 0.00066 0.00000 0.00010 -0.00005 0.00000 80 7D+1 0.00032 0.00000 0.00076 0.00003 0.00000 81 7D-1 0.00000 0.00002 0.00000 0.00000 0.00002 82 7D+2 0.00257 0.00000 0.00011 -0.00002 0.00000 83 7D-2 0.00000 0.00057 0.00000 0.00000 -0.00024 84 8D 0 0.00094 0.00000 0.00021 -0.00013 0.00000 85 8D+1 0.00053 0.00000 0.00174 0.00005 0.00000 86 8D-1 0.00000 0.00004 0.00000 0.00000 0.00004 87 8D+2 0.00349 0.00000 0.00019 -0.00004 0.00000 88 8D-2 0.00000 0.00124 0.00000 0.00000 -0.00058 89 5 Ag 1S 0.00001 0.00000 0.00000 -0.00021 0.00013 90 2S 0.00227 -0.00047 0.00000 0.00516 -0.00002 91 3S 0.00113 -0.00055 0.00001 0.00319 0.00094 92 4PX 0.00000 0.00000 0.00000 -0.00002 0.00001 93 4PY -0.00002 0.00000 0.00000 -0.00016 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX -0.00031 0.00005 0.00000 -0.00009 0.00027 96 5PY 0.00197 -0.00002 0.00001 0.00249 0.00003 97 5PZ -0.00002 0.00000 -0.00002 -0.00005 0.00001 98 6PX -0.00002 0.00024 0.00001 0.00020 0.00018 99 6PY -0.00111 0.00002 0.00000 -0.00508 -0.00067 100 6PZ 0.00002 0.00000 0.00002 0.00005 -0.00001 101 7D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 102 7D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00001 0.00000 0.00000 0.00000 -0.00003 105 7D-2 -0.00001 0.00001 0.00000 0.00003 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00002 -0.00002 107 8D+1 0.00000 0.00000 -0.00001 -0.00002 0.00000 108 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 109 8D+2 0.00004 0.00000 0.00000 0.00000 -0.00007 110 8D-2 -0.00007 0.00003 0.00000 0.00008 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00005 0.00009 112 2S -0.00026 0.00009 0.00000 -0.00207 0.00227 113 3S -0.00097 -0.00008 0.00000 -0.00450 0.00231 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 115 4PY 0.00000 0.00000 0.00000 -0.00002 0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00006 0.00040 0.00000 0.00004 0.00033 118 5PY 0.00035 0.00010 0.00000 0.00029 0.00006 119 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 120 6PX 0.00008 0.00023 0.00000 -0.00065 -0.00072 121 6PY -0.00007 0.00007 0.00000 -0.00113 0.00029 122 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00001 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 127 7D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 128 8D 0 -0.00001 -0.00001 0.00000 -0.00006 -0.00003 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00001 0.00000 -0.00006 0.00001 132 8D-2 0.00001 0.00000 0.00000 -0.00002 0.00000 133 7 Ag 1S 0.00000 0.00002 0.00000 0.00000 0.00007 134 2S 0.00000 0.00272 0.00002 0.00000 0.00366 135 3S 0.00000 0.00263 0.00003 0.00000 0.00181 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00001 0.00000 0.00000 0.00001 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX -0.00017 0.00000 0.00000 -0.00123 0.00000 140 5PY 0.00000 -0.00028 -0.00001 0.00000 0.00011 141 5PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00001 142 6PX -0.00123 0.00000 0.00000 -0.00476 0.00000 143 6PY 0.00000 0.00011 -0.00001 0.00000 -0.00030 144 6PZ 0.00000 -0.00001 0.00003 0.00000 0.00000 145 7D 0 0.00000 0.00001 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00003 0.00000 0.00000 -0.00002 149 7D-2 0.00000 0.00000 0.00000 0.00004 0.00000 150 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 152 8D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001 153 8D+2 0.00000 0.00009 0.00000 0.00000 -0.00005 154 8D-2 0.00000 0.00000 0.00000 0.00011 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00013 0.00003 156 2S 0.00000 -0.00001 0.00000 -0.00134 -0.00022 157 3S -0.00008 -0.00011 0.00000 -0.00484 -0.00089 158 4PX 0.00003 -0.00001 0.00000 -0.00082 -0.00023 159 4PY -0.00004 0.00001 0.00000 0.00126 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 5PX -0.00001 -0.00023 0.00000 -0.00231 -0.00077 162 5PY 0.00016 -0.00006 0.00000 -0.00152 0.00003 163 5PZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 164 9 C 1S 0.00000 0.00000 0.00000 0.00003 0.00001 165 2S 0.00000 0.00000 0.00000 -0.00040 -0.00016 166 3S 0.00002 -0.00005 0.00000 -0.00203 -0.00079 167 4PX 0.00001 0.00000 0.00000 -0.00011 0.00005 168 4PY 0.00000 0.00000 0.00000 -0.00059 -0.00005 169 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 170 5PX 0.00007 0.00002 0.00000 -0.00103 -0.00042 171 5PY 0.00001 0.00002 0.00000 -0.00159 -0.00014 172 5PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 173 10 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S 0.00000 0.00000 0.00000 0.00006 0.00000 175 3S 0.00000 0.00000 0.00000 -0.00033 -0.00005 176 4PX 0.00000 0.00000 0.00000 -0.00011 -0.00005 177 4PY 0.00000 0.00000 0.00000 -0.00012 -0.00002 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00022 -0.00003 180 5PY 0.00000 0.00000 0.00000 0.00040 0.00003 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 183 2S 0.00000 0.00000 0.00000 0.00016 0.00003 184 3S 0.00000 0.00000 0.00000 0.00019 0.00005 185 4PX 0.00000 0.00000 0.00000 0.00024 0.00004 186 4PY 0.00000 0.00000 0.00000 0.00013 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00016 0.00002 189 5PY 0.00000 0.00000 0.00000 0.00009 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 -0.00024 -0.00001 193 3S 0.00002 0.00000 0.00000 -0.00020 0.00000 194 4PX 0.00001 0.00000 0.00000 -0.00096 -0.00012 195 4PY 0.00000 0.00000 0.00000 -0.00025 0.00006 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00006 -0.00001 0.00000 -0.00058 -0.00006 198 5PY -0.00001 0.00000 0.00000 0.00017 -0.00004 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 -0.00024 -0.00002 201 2S -0.00002 0.00001 0.00000 0.00240 0.00015 202 3S -0.00051 0.00007 0.00000 0.00609 0.00061 203 4PX -0.00015 0.00000 0.00000 0.00226 0.00037 204 4PY 0.00000 0.00000 0.00000 -0.00057 0.00006 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00004 0.00009 0.00000 0.00306 0.00050 207 5PY -0.00006 -0.00001 0.00000 -0.00104 0.00021 208 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 210 2S 0.00000 0.00000 0.00000 -0.00012 -0.00002 211 15 H 1S 0.00000 0.00000 0.00000 0.00023 0.00007 212 2S 0.00000 0.00001 0.00000 0.00076 0.00035 213 16 H 1S 0.00000 0.00000 0.00000 0.00004 0.00002 214 2S 0.00000 0.00000 0.00000 0.00021 0.00007 215 17 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 216 2S 0.00000 0.00000 0.00000 -0.00039 -0.00001 217 18 H 1S -0.00001 0.00000 0.00000 0.00156 0.00008 218 2S 0.00059 -0.00002 0.00000 0.00406 0.00015 56 57 58 59 60 56 6PZ 0.00182 57 7D 0 0.00000 1.50518 58 7D+1 0.00000 0.00000 1.50475 59 7D-1 0.00000 0.00000 0.00000 1.50458 60 7D+2 0.00000 0.00000 0.00000 0.00000 1.49102 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.17645 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.17982 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.17997 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.17638 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S -0.00011 0.00010 0.00004 0.00000 0.00067 69 3S -0.00005 0.00029 0.00006 0.00000 0.00081 70 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00013 0.00063 0.00032 0.00000 0.00266 74 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 75 5PZ -0.00023 0.00010 0.00077 0.00000 0.00011 76 6PX -0.00011 -0.00002 0.00002 0.00000 -0.00001 77 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 78 6PZ -0.00041 0.00000 0.00008 0.00000 0.00000 79 7D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001 80 7D+1 0.00009 0.00000 -0.00001 0.00000 -0.00001 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00007 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 -0.00001 -0.00001 0.00000 0.00002 85 8D+1 0.00020 -0.00001 -0.00003 0.00000 -0.00001 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00001 -0.00002 -0.00001 0.00000 -0.00026 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 91 3S -0.00001 -0.00006 0.00001 0.00000 -0.00004 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX -0.00001 0.00000 0.00000 0.00000 0.00001 96 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 6PY -0.00002 0.00002 0.00001 0.00000 -0.00007 100 6PZ 0.00015 0.00000 -0.00002 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 108 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00003 0.00000 0.00000 0.00001 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 121 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00008 0.00000 0.00000 0.00000 -0.00002 135 3S 0.00011 -0.00005 0.00000 0.00000 -0.00005 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY -0.00001 0.00001 0.00000 0.00000 0.00003 141 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 143 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002 144 6PZ 0.00019 0.00000 0.00000 -0.00005 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 -0.00005 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 -0.00012 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 163 5PZ -0.00012 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 172 5PZ -0.00011 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00006 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 207 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 208 5PZ 0.00014 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00001 0.00001 0.00000 0.00000 0.00002 61 62 63 64 65 61 7D-2 1.48291 62 8D 0 0.00000 0.11543 63 8D+1 0.00000 0.00000 0.11985 64 8D-1 0.00000 0.00000 0.00000 0.12003 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.11642 66 8D-2 0.17452 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00000 0.00003 0.00001 0.00000 0.00013 68 2S -0.00001 0.00023 0.00007 0.00000 0.00103 69 3S 0.00000 0.00064 0.00012 0.00000 0.00185 70 4PX 0.00000 -0.00008 -0.00003 0.00000 -0.00029 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00001 73 5PX 0.00000 0.00091 0.00053 0.00000 0.00370 74 5PY 0.00055 0.00000 0.00000 0.00003 0.00000 75 5PZ 0.00000 0.00021 0.00176 0.00000 0.00019 76 6PX 0.00000 -0.00006 0.00005 0.00000 0.00000 77 6PY -0.00024 0.00000 0.00000 0.00004 0.00000 78 6PZ 0.00000 0.00000 0.00018 0.00000 0.00001 79 7D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00002 80 7D+1 0.00000 -0.00001 -0.00003 0.00000 -0.00001 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00002 -0.00001 0.00000 -0.00028 83 7D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00007 0.00008 0.00000 0.00009 85 8D+1 0.00000 0.00007 0.00055 0.00000 0.00007 86 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 87 8D+2 0.00000 0.00009 0.00007 0.00000 0.00010 88 8D-2 -0.00028 0.00000 0.00000 0.00000 -0.00001 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S -0.00001 -0.00002 0.00000 0.00000 -0.00007 91 3S 0.00001 -0.00019 0.00002 0.00000 -0.00012 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00002 0.00000 0.00001 0.00000 0.00002 96 5PY 0.00000 -0.00002 0.00000 0.00000 -0.00004 97 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 6PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 6PY 0.00000 0.00004 0.00003 0.00000 -0.00020 100 6PZ 0.00000 0.00000 -0.00005 -0.00003 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3S 0.00002 -0.00010 0.00000 0.00000 0.00002 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 118 5PY 0.00000 -0.00001 0.00000 0.00000 0.00001 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00002 -0.00003 0.00000 0.00000 -0.00006 121 6PY 0.00002 -0.00004 0.00000 0.00000 0.00001 122 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00004 0.00000 0.00000 -0.00016 135 3S 0.00000 -0.00015 0.00000 -0.00001 -0.00017 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00003 0.00000 0.00000 0.00009 141 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 6PX 0.00004 0.00000 0.00002 0.00000 0.00000 143 6PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 144 6PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 162 5PY 0.00000 0.00001 0.00000 0.00000 -0.00006 163 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 -0.00002 0.00000 0.00000 -0.00003 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00004 0.00001 0.00000 0.00000 0.00016 207 5PY 0.00000 -0.00002 0.00000 0.00000 -0.00010 208 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00006 0.00000 0.00000 0.00016 66 67 68 69 70 66 8D-2 0.11451 67 4 Ag 1S 0.00000 1.97644 68 2S -0.00002 0.00439 0.43947 69 3S -0.00001 0.00204 0.12348 0.13866 70 4PX 0.00000 0.00000 0.00000 0.00000 2.00275 71 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00000 0.00000 0.00000 -0.00191 74 5PY 0.00118 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6PX 0.00000 0.00000 0.00000 0.00000 0.00011 77 6PY -0.00058 0.00000 0.00000 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 88 8D-2 -0.00038 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00015 -0.00019 0.00000 90 2S -0.00007 0.00014 0.05328 0.01412 -0.00030 91 3S 0.00001 -0.00031 0.01182 -0.01872 0.00003 92 4PX 0.00000 0.00000 -0.00043 -0.00004 0.00000 93 4PY 0.00000 0.00000 -0.00177 -0.00047 0.00000 94 4PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 95 5PX 0.00006 0.00012 0.00297 -0.00045 0.00000 96 5PY -0.00001 0.00186 0.03267 0.01149 0.00017 97 5PZ 0.00000 0.00001 0.00025 0.00014 0.00000 98 6PX 0.00001 -0.00012 -0.00178 -0.00283 -0.00004 99 6PY -0.00001 -0.00143 -0.00823 -0.01286 -0.00010 100 6PZ 0.00000 -0.00001 -0.00016 -0.00015 0.00000 101 7D 0 0.00000 0.00000 0.00029 0.00039 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 103 7D-1 0.00000 0.00000 0.00002 0.00001 0.00000 104 7D+2 0.00000 0.00000 0.00067 0.00039 -0.00002 105 7D-2 0.00000 0.00000 0.00036 0.00055 -0.00001 106 8D 0 0.00000 0.00006 0.00064 0.00088 -0.00004 107 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000 108 8D-1 0.00000 0.00000 0.00004 0.00002 0.00000 109 8D+2 0.00000 0.00008 0.00110 0.00090 -0.00018 110 8D-2 -0.00001 0.00017 0.00019 0.00120 -0.00003 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00005 0.00000 112 2S -0.00001 0.00000 -0.00212 -0.00643 0.00000 113 3S 0.00005 0.00005 -0.00643 -0.00899 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 -0.00001 0.00004 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00002 0.00264 0.00214 0.00000 119 5PZ 0.00000 0.00000 0.00002 0.00003 0.00000 120 6PX -0.00004 0.00000 0.00000 0.00000 -0.00003 121 6PY 0.00007 -0.00006 0.00186 0.00068 0.00000 122 6PZ 0.00000 0.00000 0.00010 0.00014 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00002 -0.00005 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 -0.00004 -0.00016 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 131 8D+2 0.00000 0.00000 -0.00016 -0.00021 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00004 0.00000 134 2S 0.00000 0.00000 -0.00034 0.00094 0.00000 135 3S 0.00000 0.00005 0.00103 0.00509 0.00001 136 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 -0.00026 -0.00097 0.00000 140 5PY 0.00000 0.00000 0.00009 -0.00007 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00010 -0.00005 -0.00207 -0.00450 0.00000 143 6PY 0.00000 0.00009 0.00227 0.00230 -0.00003 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00001 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00002 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00010 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00002 0.00000 154 8D-2 0.00000 0.00000 -0.00001 0.00005 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00002 0.00000 0.00000 -0.00002 0.00000 158 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00006 0.00000 0.00000 -0.00006 0.00000 162 5PY 0.00004 0.00000 0.00000 -0.00001 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000 171 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00002 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00020 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 218 2S 0.00001 0.00000 0.00000 0.00003 0.00000 71 72 73 74 75 71 4PY 2.00109 72 4PZ 0.00000 1.99634 73 5PX 0.00000 0.00000 0.03470 74 5PY -0.00081 0.00000 0.00000 0.01959 75 5PZ 0.00000 0.00194 0.00000 0.00000 0.00447 76 6PX 0.00000 0.00000 0.00781 0.00000 0.00000 77 6PY -0.00014 0.00000 0.00000 0.00330 0.00000 78 6PZ 0.00000 -0.00020 0.00000 0.00000 0.00050 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00060 0.00099 0.00000 90 2S -0.00127 -0.00001 0.00708 0.01381 0.00005 91 3S -0.00009 0.00000 -0.00011 -0.00128 -0.00005 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00015 0.00059 0.00001 94 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 95 5PX -0.00001 0.00000 0.00040 -0.00004 0.00000 96 5PY 0.00045 0.00001 0.00155 -0.00276 -0.00011 97 5PZ 0.00000 0.00000 0.00003 -0.00004 0.00005 98 6PX 0.00003 0.00000 0.00095 -0.00058 -0.00001 99 6PY 0.00000 0.00000 -0.00118 0.00052 -0.00003 100 6PZ 0.00000 0.00003 0.00000 -0.00002 -0.00031 101 7D 0 -0.00001 0.00000 0.00021 0.00056 0.00005 102 7D+1 0.00000 0.00000 0.00000 0.00005 0.00025 103 7D-1 0.00000 0.00000 0.00003 0.00005 0.00100 104 7D+2 -0.00001 0.00000 0.00123 0.00007 0.00001 105 7D-2 -0.00004 0.00000 -0.00002 0.00239 0.00003 106 8D 0 -0.00012 0.00000 0.00028 0.00071 0.00008 107 8D+1 0.00000 -0.00002 0.00000 0.00008 0.00054 108 8D-1 -0.00001 -0.00007 0.00006 0.00007 0.00211 109 8D+2 -0.00002 0.00000 0.00224 -0.00024 0.00002 110 8D-2 -0.00037 0.00000 -0.00021 0.00348 0.00005 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00002 0.00000 112 2S -0.00001 0.00000 0.00000 0.00264 0.00002 113 3S 0.00004 0.00000 0.00000 0.00214 0.00003 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 -0.00010 -0.00001 119 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 120 6PX 0.00000 0.00000 -0.00052 0.00000 0.00000 121 6PY 0.00000 0.00000 0.00000 0.00016 -0.00001 122 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00002 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 131 8D+2 0.00000 0.00000 0.00000 0.00005 0.00000 132 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00013 0.00005 0.00000 135 3S 0.00001 0.00000 -0.00064 -0.00019 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00006 0.00035 0.00000 140 5PY 0.00000 0.00000 0.00039 0.00010 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 6PX -0.00002 0.00000 0.00004 0.00029 0.00000 143 6PY 0.00001 0.00000 0.00032 0.00006 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6PX 0.01944 77 6PY 0.00000 0.00949 78 6PZ 0.00000 0.00000 0.00172 79 7D 0 0.00000 0.00000 0.00000 1.50659 80 7D+1 0.00000 0.00000 0.00000 0.00000 1.50673 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.17629 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.17932 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S -0.00039 -0.00069 0.00000 0.00000 0.00000 90 2S 0.00180 -0.00057 -0.00010 0.00030 0.00001 91 3S -0.00054 -0.00605 -0.00008 0.00040 0.00001 92 4PX -0.00001 0.00002 0.00000 0.00000 0.00000 93 4PY -0.00023 0.00000 0.00000 -0.00001 0.00000 94 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 95 5PX 0.00118 -0.00065 -0.00001 0.00015 0.00000 96 5PY 0.00128 0.00030 -0.00006 0.00069 0.00004 97 5PZ 0.00004 0.00002 -0.00022 0.00005 0.00033 98 6PX -0.00081 -0.00010 0.00000 -0.00002 0.00000 99 6PY -0.00298 0.00217 0.00003 -0.00001 0.00001 100 6PZ -0.00003 -0.00002 -0.00059 0.00000 -0.00003 101 7D 0 0.00000 -0.00003 0.00000 -0.00002 0.00000 102 7D+1 0.00000 0.00000 0.00004 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00005 0.00000 -0.00001 104 7D+2 -0.00009 -0.00009 0.00000 -0.00001 0.00000 105 7D-2 -0.00016 0.00000 0.00000 -0.00003 0.00000 106 8D 0 0.00001 -0.00009 0.00001 -0.00003 0.00000 107 8D+1 -0.00001 0.00001 0.00010 0.00000 0.00000 108 8D-1 0.00001 0.00000 0.00013 -0.00001 -0.00002 109 8D+2 -0.00021 -0.00024 0.00000 0.00001 -0.00001 110 8D-2 -0.00037 0.00000 0.00000 -0.00006 0.00000 111 6 Ag 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 112 2S 0.00000 0.00186 0.00010 0.00000 0.00000 113 3S 0.00000 0.00068 0.00014 -0.00005 0.00000 114 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00052 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00016 -0.00001 0.00000 0.00000 119 5PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 120 6PX -0.00268 0.00000 0.00000 0.00000 0.00001 121 6PY 0.00000 -0.00023 0.00002 -0.00001 0.00000 122 6PZ 0.00000 0.00002 0.00019 0.00000 0.00000 123 7D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 124 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 -0.00004 0.00000 0.00000 126 7D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 127 7D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 129 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00001 -0.00011 0.00000 0.00000 131 8D+2 0.00000 -0.00005 0.00000 0.00000 0.00000 132 8D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00003 0.00000 0.00000 0.00000 134 2S -0.00106 0.00187 0.00000 0.00000 0.00000 135 3S -0.00270 0.00194 0.00000 -0.00003 0.00000 136 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00008 -0.00007 0.00000 0.00000 0.00000 140 5PY 0.00023 0.00007 0.00000 0.00000 0.00000 141 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 142 6PX -0.00065 -0.00113 0.00000 -0.00002 0.00000 143 6PY -0.00072 0.00029 0.00000 -0.00001 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 -0.00001 -0.00002 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00002 0.00000 0.00000 0.00000 0.00000 149 7D-2 -0.00002 0.00002 0.00000 0.00000 0.00000 150 8D 0 -0.00003 -0.00004 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00006 0.00001 0.00000 0.00000 0.00000 154 8D-2 -0.00004 0.00007 0.00000 0.00000 0.00000 155 8 N 1S 0.00001 0.00000 0.00000 0.00000 0.00000 156 2S -0.00009 0.00002 0.00000 0.00000 0.00000 157 3S -0.00041 0.00010 0.00000 0.00000 0.00000 158 4PX -0.00017 0.00004 0.00000 0.00000 0.00000 159 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00062 0.00016 0.00000 0.00000 0.00000 162 5PY -0.00011 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S -0.00001 0.00001 0.00000 0.00000 0.00000 166 3S -0.00008 0.00005 0.00000 0.00000 0.00000 167 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 168 4PY -0.00001 0.00001 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00014 0.00006 0.00000 0.00000 0.00000 171 5PY -0.00009 0.00002 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S -0.00001 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00002 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 0.00000 0.00000 0.00000 0.00000 193 3S -0.00003 0.00000 0.00000 0.00000 0.00000 194 4PX -0.00005 0.00001 0.00000 0.00000 0.00000 195 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00004 0.00001 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 201 2S 0.00008 -0.00001 0.00000 0.00000 0.00000 202 3S 0.00028 -0.00006 0.00000 0.00000 0.00000 203 4PX 0.00027 -0.00004 0.00000 0.00000 0.00000 204 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00033 -0.00007 0.00000 0.00000 0.00000 207 5PY -0.00005 -0.00003 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00017 -0.00001 0.00000 0.00000 0.00000 218 2S 0.00059 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-1 1.50546 82 7D+2 0.00000 1.49437 83 7D-2 0.00000 0.00000 1.48235 84 8D 0 0.00000 0.00000 0.00000 0.11511 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.11903 86 8D-1 0.17977 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.17624 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.17452 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00006 0.00000 90 2S 0.00001 -0.00006 0.00115 0.00057 0.00001 91 3S 0.00001 0.00015 0.00087 0.00090 0.00003 92 4PX 0.00000 -0.00001 0.00000 -0.00003 0.00000 93 4PY 0.00000 -0.00001 -0.00005 -0.00014 0.00000 94 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 95 5PX 0.00002 0.00143 -0.00004 0.00019 0.00000 96 5PY 0.00006 0.00006 0.00230 0.00092 0.00006 97 5PZ 0.00093 0.00001 0.00003 0.00009 0.00071 98 6PX 0.00000 -0.00010 -0.00010 -0.00005 0.00001 99 6PY 0.00000 -0.00002 0.00000 -0.00002 0.00004 100 6PZ 0.00008 0.00000 0.00000 -0.00001 -0.00006 101 7D 0 0.00000 -0.00001 -0.00002 -0.00004 0.00000 102 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00002 0.00000 0.00000 -0.00001 -0.00003 104 7D+2 0.00000 0.00001 -0.00010 0.00003 -0.00001 105 7D-2 0.00000 -0.00010 -0.00004 -0.00002 0.00000 106 8D 0 -0.00001 -0.00003 0.00004 0.00011 0.00001 107 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 108 8D-1 -0.00008 0.00000 -0.00001 0.00002 0.00021 109 8D+2 0.00000 -0.00006 -0.00061 0.00005 -0.00001 110 8D-2 -0.00001 -0.00031 -0.00004 0.00002 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00002 0.00000 -0.00004 0.00000 113 3S 0.00000 -0.00005 0.00000 -0.00016 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00002 0.00000 0.00002 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 -0.00003 0.00000 0.00002 121 6PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 122 6PZ -0.00004 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3S 0.00000 0.00001 0.00001 -0.00008 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 140 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 -0.00002 -0.00001 -0.00006 0.00000 143 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D-1 0.11971 87 8D+2 0.00000 0.11597 88 8D-2 0.00000 0.00000 0.11455 89 5 Ag 1S 0.00000 0.00005 0.00019 1.97494 90 2S 0.00002 -0.00020 0.00177 0.00533 0.40166 91 3S 0.00003 0.00033 0.00198 -0.00042 0.07890 92 4PX 0.00000 -0.00017 0.00000 0.00000 0.00000 93 4PY -0.00001 -0.00006 -0.00040 0.00000 0.00000 94 4PZ -0.00007 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00004 0.00265 -0.00041 0.00000 0.00000 96 5PY 0.00009 -0.00021 0.00334 0.00000 0.00000 97 5PZ 0.00199 0.00002 0.00005 0.00000 0.00000 98 6PX 0.00000 -0.00024 -0.00026 0.00000 0.00000 99 6PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 100 6PZ 0.00019 0.00000 0.00000 0.00000 0.00000 101 7D 0 -0.00001 -0.00004 -0.00001 0.00000 0.00000 102 7D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00009 0.00000 -0.00001 0.00000 0.00000 104 7D+2 0.00000 -0.00010 -0.00057 0.00000 0.00000 105 7D-2 -0.00001 -0.00028 -0.00013 0.00000 0.00000 106 8D 0 0.00002 -0.00002 0.00009 0.00000 0.00000 107 8D+1 0.00008 0.00001 0.00000 0.00000 0.00000 108 8D-1 0.00028 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00001 -0.00018 -0.00070 0.00000 0.00000 110 8D-2 0.00001 0.00009 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00014 112 2S 0.00000 -0.00016 0.00000 0.00015 0.05328 113 3S -0.00001 -0.00021 0.00000 -0.00019 0.01411 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00030 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00127 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 5PX 0.00000 0.00000 -0.00001 0.00060 0.00707 118 5PY 0.00000 0.00005 0.00000 0.00099 0.01382 119 5PZ -0.00001 0.00000 0.00000 0.00000 0.00005 120 6PX 0.00000 0.00000 -0.00009 -0.00039 0.00180 121 6PY -0.00001 -0.00005 0.00000 -0.00069 -0.00057 122 6PZ -0.00011 0.00000 0.00000 0.00000 -0.00010 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00030 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00001 126 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00006 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00115 128 8D 0 0.00000 0.00000 0.00000 0.00006 0.00057 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002 131 8D+2 0.00000 -0.00001 0.00000 0.00005 -0.00020 132 8D-2 0.00000 0.00000 0.00000 0.00019 0.00177 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00114 135 3S 0.00000 0.00003 0.00005 0.00003 -0.00228 136 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00001 0.00001 0.00227 140 5PY 0.00000 0.00001 0.00000 0.00000 -0.00047 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 -0.00006 -0.00002 -0.00021 0.00516 143 6PY 0.00000 0.00001 0.00000 0.00013 -0.00002 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 149 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 150 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00007 154 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00007 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.10659 92 4PX 0.00000 2.00074 93 4PY 0.00000 0.00000 2.00735 94 4PZ 0.00000 0.00000 0.00000 1.99651 95 5PX 0.00000 -0.00055 0.00000 0.00000 0.01624 96 5PY 0.00000 0.00000 -0.00431 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00185 0.00000 98 6PX 0.00000 -0.00020 0.00000 0.00000 0.00171 99 6PY 0.00000 0.00000 0.00074 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S -0.00032 0.00000 0.00000 0.00000 0.00011 112 2S 0.01181 -0.00043 -0.00177 -0.00001 0.00296 113 3S -0.01875 -0.00004 -0.00047 -0.00001 -0.00046 114 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 115 4PY -0.00009 0.00000 0.00000 0.00000 -0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00012 0.00000 0.00015 0.00000 0.00040 118 5PY -0.00129 0.00000 0.00059 0.00001 -0.00004 119 5PZ -0.00005 0.00000 0.00001 -0.00001 0.00000 120 6PX -0.00052 -0.00001 -0.00023 0.00000 0.00118 121 6PY -0.00604 0.00002 0.00000 0.00000 -0.00065 122 6PZ -0.00009 0.00000 0.00000 0.00003 -0.00001 123 7D 0 0.00040 0.00000 -0.00001 0.00000 0.00015 124 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00001 0.00000 0.00000 0.00000 0.00002 126 7D+2 0.00015 -0.00001 -0.00001 0.00000 0.00143 127 7D-2 0.00087 0.00000 -0.00005 0.00000 -0.00004 128 8D 0 0.00090 -0.00003 -0.00014 -0.00001 0.00019 129 8D+1 0.00003 0.00000 0.00000 -0.00002 0.00000 130 8D-1 0.00003 0.00000 -0.00001 -0.00007 0.00004 131 8D+2 0.00033 -0.00017 -0.00006 0.00000 0.00265 132 8D-2 0.00198 0.00000 -0.00040 0.00000 -0.00041 133 7 Ag 1S 0.00003 0.00000 0.00000 0.00000 0.00001 134 2S -0.00096 0.00000 0.00000 0.00000 0.00060 135 3S 0.00079 0.00004 0.00007 0.00000 -0.00004 136 4PX 0.00004 0.00000 0.00000 0.00000 0.00001 137 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00113 0.00000 -0.00002 0.00000 -0.00031 140 5PY -0.00055 0.00000 0.00000 0.00000 0.00005 141 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00320 -0.00002 -0.00016 0.00000 -0.00009 143 6PY 0.00093 0.00001 0.00000 0.00000 0.00027 144 6PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 145 7D 0 -0.00006 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00004 0.00000 0.00000 0.00000 0.00001 149 7D-2 0.00001 0.00000 0.00000 0.00000 0.00002 150 8D 0 -0.00019 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00002 0.00000 0.00000 0.00000 0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00012 0.00000 0.00000 0.00000 0.00002 154 8D-2 0.00001 0.00000 0.00000 0.00000 0.00006 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 5PY 0.05466 97 5PZ 0.00000 0.00505 98 6PX 0.00000 0.00000 0.00623 99 6PY -0.00091 0.00000 0.00000 0.02340 100 6PZ 0.00000 0.00026 0.00000 0.00000 0.00170 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00186 0.00001 -0.00012 -0.00143 -0.00001 112 2S 0.03268 0.00026 -0.00177 -0.00824 -0.00016 113 3S 0.01150 0.00014 -0.00282 -0.01287 -0.00015 114 4PX 0.00017 0.00000 -0.00004 -0.00010 0.00000 115 4PY 0.00045 0.00000 0.00003 0.00000 0.00000 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003 117 5PX 0.00155 0.00003 0.00095 -0.00117 0.00000 118 5PY -0.00276 -0.00004 -0.00058 0.00052 -0.00002 119 5PZ -0.00011 0.00005 -0.00001 -0.00003 -0.00031 120 6PX 0.00128 0.00004 -0.00082 -0.00297 -0.00003 121 6PY 0.00030 0.00002 -0.00010 0.00217 -0.00002 122 6PZ -0.00006 -0.00022 0.00000 0.00003 -0.00059 123 7D 0 0.00069 0.00005 -0.00002 -0.00001 0.00000 124 7D+1 0.00004 0.00033 0.00000 0.00001 -0.00003 125 7D-1 0.00006 0.00093 0.00000 0.00000 0.00008 126 7D+2 0.00006 0.00001 -0.00010 -0.00002 0.00000 127 7D-2 0.00230 0.00003 -0.00010 0.00000 0.00000 128 8D 0 0.00092 0.00009 -0.00005 -0.00002 -0.00001 129 8D+1 0.00006 0.00071 0.00001 0.00004 -0.00006 130 8D-1 0.00009 0.00200 0.00000 0.00000 0.00019 131 8D+2 -0.00021 0.00003 -0.00024 -0.00001 0.00000 132 8D-2 0.00334 0.00005 -0.00026 -0.00001 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00008 -0.00006 0.00000 134 2S 0.00010 0.00000 0.00262 0.00345 0.00001 135 3S -0.00156 0.00001 0.00325 0.00404 0.00001 136 4PX -0.00002 0.00000 0.00004 -0.00005 0.00000 137 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00197 -0.00002 -0.00002 -0.00111 0.00002 140 5PY -0.00002 0.00000 0.00024 0.00002 0.00000 141 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00002 142 6PX 0.00249 -0.00005 0.00020 -0.00508 0.00005 143 6PY 0.00003 0.00001 0.00018 -0.00067 -0.00001 144 6PZ 0.00000 0.00003 0.00000 -0.00002 0.00015 145 7D 0 -0.00001 0.00000 -0.00001 0.00002 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00001 -0.00002 147 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 148 7D+2 -0.00001 0.00000 0.00000 -0.00007 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 -0.00002 0.00000 -0.00003 0.00004 0.00000 151 8D+1 0.00000 -0.00001 0.00000 0.00003 -0.00005 152 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 153 8D+2 -0.00004 0.00000 0.00000 -0.00020 0.00000 154 8D-2 -0.00001 0.00000 0.00001 -0.00001 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00001 0.00000 0.00000 157 3S 0.00000 0.00000 0.00006 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00010 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 167 4PX 0.00000 0.00000 -0.00002 0.00001 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 171 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 203 4PX 0.00000 0.00000 -0.00002 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 207 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 -0.00003 0.00001 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 218 2S 0.00000 0.00000 -0.00003 0.00001 0.00000 101 102 103 104 105 101 7D 0 1.50776 102 7D+1 0.00000 1.50802 103 7D-1 0.00000 0.00000 1.50814 104 7D+2 0.00000 0.00000 0.00000 1.47966 105 7D-2 0.00000 0.00000 0.00000 0.00000 1.49819 106 8D 0 0.17561 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.17943 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.17850 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.17366 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.17645 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00029 0.00000 0.00002 0.00067 0.00036 113 3S 0.00039 0.00001 0.00001 0.00039 0.00055 114 4PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 115 4PY -0.00001 0.00000 0.00000 -0.00001 -0.00004 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00021 0.00000 0.00003 0.00123 -0.00002 118 5PY 0.00056 0.00005 0.00005 0.00007 0.00239 119 5PZ 0.00005 0.00025 0.00100 0.00001 0.00003 120 6PX 0.00000 0.00000 0.00000 -0.00009 -0.00016 121 6PY -0.00003 0.00000 0.00000 -0.00009 0.00000 122 6PZ 0.00000 0.00004 0.00005 0.00000 0.00000 123 7D 0 -0.00002 0.00000 0.00000 -0.00001 -0.00003 124 7D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 125 7D-1 0.00000 -0.00001 -0.00002 0.00000 0.00000 126 7D+2 -0.00001 0.00000 0.00000 0.00001 -0.00010 127 7D-2 -0.00002 0.00000 0.00000 -0.00010 -0.00004 128 8D 0 -0.00004 0.00000 -0.00001 0.00003 -0.00002 129 8D+1 0.00000 0.00000 -0.00003 -0.00001 0.00000 130 8D-1 -0.00001 -0.00006 -0.00009 0.00000 -0.00001 131 8D+2 -0.00004 0.00000 0.00000 -0.00009 -0.00028 132 8D-2 -0.00001 0.00000 -0.00001 -0.00057 -0.00013 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 3S -0.00006 -0.00001 0.00000 0.00002 -0.00003 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00001 -0.00001 140 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00001 -0.00001 0.00000 0.00000 0.00003 143 6PY -0.00001 0.00000 0.00000 -0.00003 0.00000 144 6PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8D 0 0.11417 107 8D+1 0.00000 0.11904 108 8D-1 0.00000 0.00000 0.11784 109 8D+2 0.00000 0.00000 0.00000 0.11361 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.11598 111 6 Ag 1S 0.00006 0.00000 0.00000 0.00008 0.00017 112 2S 0.00064 0.00000 0.00004 0.00111 0.00019 113 3S 0.00088 0.00003 0.00002 0.00090 0.00120 114 4PX -0.00004 0.00000 0.00000 -0.00018 -0.00003 115 4PY -0.00012 0.00000 -0.00001 -0.00002 -0.00037 116 4PZ 0.00000 -0.00002 -0.00007 0.00000 0.00000 117 5PX 0.00028 0.00000 0.00006 0.00224 -0.00021 118 5PY 0.00071 0.00008 0.00007 -0.00024 0.00348 119 5PZ 0.00008 0.00054 0.00211 0.00002 0.00005 120 6PX 0.00001 -0.00001 0.00001 -0.00021 -0.00037 121 6PY -0.00009 0.00001 0.00000 -0.00024 0.00000 122 6PZ 0.00001 0.00010 0.00013 0.00000 0.00000 123 7D 0 -0.00003 0.00000 -0.00001 0.00001 -0.00006 124 7D+1 0.00000 0.00000 -0.00002 -0.00001 0.00000 125 7D-1 -0.00001 -0.00006 -0.00008 0.00000 -0.00001 126 7D+2 -0.00003 0.00000 0.00000 -0.00006 -0.00032 127 7D-2 0.00004 0.00000 -0.00001 -0.00061 -0.00004 128 8D 0 0.00011 0.00000 0.00002 0.00005 0.00002 129 8D+1 0.00001 0.00000 0.00021 -0.00001 0.00000 130 8D-1 0.00002 0.00008 0.00028 0.00001 0.00001 131 8D+2 -0.00002 0.00001 0.00000 -0.00018 0.00009 132 8D-2 0.00009 0.00000 0.00000 -0.00070 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 0.00000 0.00000 -0.00002 -0.00011 135 3S -0.00017 -0.00002 0.00000 0.00004 -0.00011 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00004 -0.00007 140 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 141 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 6PX 0.00002 -0.00002 -0.00001 0.00000 0.00008 143 6PY -0.00002 0.00000 0.00000 -0.00007 0.00000 144 6PZ 0.00000 -0.00006 -0.00003 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 6 Ag 1S 1.97644 112 2S 0.00439 0.43949 113 3S 0.00204 0.12348 0.13865 114 4PX 0.00000 0.00000 0.00000 2.00274 115 4PY 0.00000 0.00000 0.00000 0.00000 2.00109 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 -0.00191 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 -0.00081 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 0.00000 0.00011 0.00000 121 6PY 0.00000 0.00000 0.00000 0.00000 -0.00014 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 -0.00006 -0.00089 0.00000 0.00000 134 2S -0.00007 0.02383 -0.00404 -0.00156 0.00000 135 3S -0.00104 -0.01101 -0.03598 -0.00047 0.00000 136 4PX 0.00000 -0.00144 -0.00045 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 139 5PX 0.00106 0.02887 0.01024 0.00088 0.00000 140 5PY 0.00000 0.00000 0.00001 0.00000 0.00001 141 5PZ 0.00001 0.00042 0.00014 0.00001 0.00000 142 6PX -0.00042 0.01468 0.00881 0.00001 0.00000 143 6PY 0.00000 -0.00003 -0.00002 0.00000 -0.00004 144 6PZ 0.00001 -0.00010 -0.00005 0.00000 0.00000 145 7D 0 0.00000 0.00010 0.00029 -0.00001 0.00000 146 7D+1 0.00000 0.00004 0.00005 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00067 0.00081 -0.00002 0.00000 149 7D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 150 8D 0 0.00003 0.00023 0.00064 -0.00008 0.00000 151 8D+1 0.00001 0.00007 0.00012 -0.00003 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00013 0.00103 0.00185 -0.00029 0.00000 154 8D-2 0.00000 -0.00002 -0.00001 0.00000 -0.00005 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00006 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00002 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 0.00003 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 1.99634 117 5PX 0.00000 0.03470 118 5PY 0.00000 0.00000 0.01960 119 5PZ 0.00194 0.00000 0.00000 0.00446 120 6PX 0.00000 0.00780 0.00000 0.00000 0.01943 121 6PY 0.00000 0.00000 0.00330 0.00000 0.00000 122 6PZ -0.00020 0.00000 0.00000 0.00050 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00105 0.00000 0.00001 -0.00063 134 2S -0.00002 0.03137 0.00001 0.00041 0.00937 135 3S -0.00001 0.01104 0.00000 0.00012 0.00508 136 4PX 0.00000 0.00082 0.00000 0.00001 -0.00003 137 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 139 5PX 0.00001 -0.00713 -0.00001 -0.00015 -0.00082 140 5PY 0.00000 0.00000 -0.00034 0.00000 0.00000 141 5PZ -0.00001 -0.00014 0.00000 0.00018 -0.00007 142 6PX 0.00000 -0.00105 0.00000 -0.00008 0.00313 143 6PY 0.00000 0.00001 0.00007 0.00000 0.00002 144 6PZ 0.00003 -0.00013 0.00000 -0.00023 -0.00011 145 7D 0 0.00000 0.00063 0.00000 0.00010 -0.00002 146 7D+1 0.00000 0.00031 0.00000 0.00077 0.00002 147 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 148 7D+2 0.00000 0.00266 0.00000 0.00011 -0.00001 149 7D-2 0.00000 0.00000 0.00055 0.00000 0.00000 150 8D 0 -0.00001 0.00092 0.00000 0.00020 -0.00006 151 8D+1 -0.00004 0.00052 0.00000 0.00176 0.00004 152 8D-1 0.00000 0.00000 0.00003 0.00000 0.00000 153 8D+2 -0.00001 0.00371 0.00000 0.00019 0.00000 154 8D-2 0.00000 0.00000 0.00118 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 157 3S 0.00000 0.00000 0.00000 0.00000 -0.00041 158 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00007 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 -0.00001 0.00000 0.00000 -0.00062 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00011 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 165 2S 0.00000 0.00000 0.00000 0.00000 0.00008 166 3S 0.00000 0.00000 0.00000 0.00000 0.00028 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00027 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00033 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 176 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 202 3S 0.00000 0.00000 0.00000 0.00000 -0.00008 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 -0.00014 207 5PY 0.00000 0.00000 0.00000 0.00000 -0.00009 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 212 2S 0.00000 0.00000 0.00000 0.00000 0.00059 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 6PY 0.00949 122 6PZ 0.00000 0.00171 123 7D 0 0.00000 0.00000 1.50659 124 7D+1 0.00000 0.00000 0.00000 1.50673 125 7D-1 0.00000 0.00000 0.00000 0.00000 1.50546 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.17629 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.17932 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.17977 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 -0.00013 0.00009 0.00003 0.00000 135 3S 0.00002 -0.00005 0.00028 0.00005 0.00000 136 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 137 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 139 5PX 0.00000 -0.00012 0.00066 0.00032 0.00000 140 5PY 0.00038 0.00000 0.00000 0.00000 0.00002 141 5PZ 0.00000 -0.00023 0.00010 0.00076 0.00000 142 6PX -0.00003 -0.00014 -0.00005 0.00003 0.00000 143 6PY -0.00302 0.00000 0.00000 0.00000 0.00002 144 6PZ 0.00000 -0.00041 0.00000 0.00009 0.00000 145 7D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 146 7D+1 0.00000 0.00008 0.00000 -0.00001 0.00000 147 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 149 7D-2 -0.00024 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 151 8D+1 0.00000 0.00018 -0.00001 -0.00003 0.00000 152 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00001 -0.00002 -0.00001 0.00000 154 8D-2 -0.00058 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00002 0.00000 0.00000 0.00000 0.00000 157 3S 0.00010 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3S -0.00006 0.00000 0.00000 0.00000 0.00000 167 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 168 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00007 0.00000 0.00000 0.00000 0.00000 171 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00001 0.00000 0.00000 0.00000 0.00000 202 3S 0.00005 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00006 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 218 2S -0.00004 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 7D+2 1.49437 127 7D-2 0.00000 1.48233 128 8D 0 0.00000 0.00000 0.11511 129 8D+1 0.00000 0.00000 0.00000 0.11903 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.11971 131 8D+2 0.17624 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.17452 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00003 0.00001 0.00000 134 2S 0.00056 0.00001 0.00024 0.00005 0.00000 135 3S 0.00073 0.00000 0.00061 0.00011 0.00000 136 4PX -0.00002 0.00000 -0.00008 -0.00003 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 139 5PX 0.00257 0.00000 0.00094 0.00052 0.00000 140 5PY 0.00000 0.00057 0.00000 0.00000 0.00004 141 5PZ 0.00011 0.00000 0.00020 0.00175 0.00000 142 6PX -0.00002 0.00000 -0.00013 0.00005 0.00000 143 6PY 0.00000 -0.00024 0.00000 0.00000 0.00004 144 6PZ 0.00000 0.00000 0.00000 0.00020 0.00000 145 7D 0 -0.00001 0.00000 -0.00001 -0.00001 0.00000 146 7D+1 -0.00001 0.00000 -0.00001 -0.00003 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00007 0.00000 0.00002 -0.00001 0.00000 149 7D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 150 8D 0 0.00002 0.00000 0.00007 0.00007 0.00000 151 8D+1 -0.00001 0.00000 0.00008 0.00055 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 153 8D+2 -0.00028 0.00000 0.00009 0.00007 0.00000 154 8D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 8D+2 0.11597 132 8D-2 0.00000 0.11455 133 7 Ag 1S 0.00014 0.00000 1.97564 134 2S 0.00085 0.00002 0.00464 0.45787 135 3S 0.00169 0.00001 0.00124 0.12609 0.13895 136 4PX -0.00025 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 138 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00349 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00124 0.00000 0.00000 0.00000 141 5PZ 0.00018 0.00000 0.00000 0.00000 0.00000 142 6PX -0.00004 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00000 -0.00058 0.00000 0.00000 0.00000 144 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 145 7D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 146 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00026 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 150 8D 0 0.00009 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00010 -0.00001 0.00000 0.00000 0.00000 154 8D-2 0.00001 -0.00038 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 156 2S 0.00000 0.00000 0.00000 -0.00003 -0.00004 157 3S 0.00000 0.00000 0.00000 -0.00030 -0.00034 158 4PX 0.00000 0.00000 0.00000 -0.00008 0.00007 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00008 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00112 -0.00034 162 5PY 0.00000 0.00000 0.00000 0.00024 0.00029 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 165 2S 0.00000 0.00000 0.00000 -0.00001 -0.00017 166 3S 0.00000 0.00000 0.00000 -0.00053 -0.00136 167 4PX 0.00000 0.00000 0.00000 -0.00004 -0.00037 168 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00016 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 -0.00001 -0.00048 -0.00045 171 5PY 0.00000 0.00000 0.00000 -0.00023 -0.00030 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00001 175 3S 0.00000 0.00000 0.00000 0.00000 0.00020 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00007 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00001 -0.00005 180 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 194 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 195 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 198 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 202 3S 0.00000 0.00000 0.00000 0.00002 0.00007 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00019 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00014 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00010 0.00041 207 5PY 0.00000 0.00000 0.00000 -0.00006 -0.00023 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00048 212 2S 0.00000 0.00000 0.00000 0.00111 0.00044 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 214 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00001 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 218 2S 0.00000 0.00000 0.00000 0.00000 0.00007 136 137 138 139 140 136 4PX 2.00225 137 4PY 0.00000 2.00078 138 4PZ 0.00000 0.00000 1.99631 139 5PX -0.00187 0.00000 0.00000 0.03565 140 5PY 0.00000 -0.00082 0.00000 0.00000 0.01884 141 5PZ 0.00000 0.00000 0.00195 0.00000 0.00000 142 6PX 0.00012 0.00000 0.00000 0.00987 0.00000 143 6PY 0.00000 -0.00017 0.00000 0.00000 0.00347 144 6PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 0.00000 0.00000 -0.00008 -0.00011 158 4PX 0.00000 0.00000 0.00000 0.00003 -0.00001 159 4PY 0.00000 0.00000 0.00000 -0.00004 0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00001 -0.00023 162 5PY 0.00000 0.00000 0.00000 0.00016 -0.00006 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 -0.00002 0.00001 166 3S 0.00000 0.00000 0.00000 -0.00051 0.00007 167 4PX 0.00000 0.00000 0.00000 -0.00015 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00001 0.00000 0.00000 -0.00004 0.00009 171 5PY 0.00000 0.00000 0.00000 -0.00006 -0.00001 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00002 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00006 -0.00001 180 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00002 -0.00005 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00007 0.00002 207 5PY 0.00000 0.00000 0.00000 0.00001 0.00002 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 212 2S 0.00000 0.00000 0.00000 0.00059 -0.00002 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00001 141 142 143 144 145 141 5PZ 0.00444 142 6PX 0.00000 0.03402 143 6PY 0.00000 0.00000 0.00894 144 6PZ 0.00052 0.00000 0.00000 0.00182 145 7D 0 0.00000 0.00000 0.00000 0.00000 1.50518 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.17644 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00013 0.00003 0.00000 0.00000 156 2S 0.00000 -0.00133 -0.00022 0.00001 0.00000 157 3S 0.00000 -0.00484 -0.00089 0.00002 0.00000 158 4PX 0.00000 -0.00082 -0.00023 0.00000 0.00000 159 4PY 0.00000 0.00126 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 161 5PX 0.00000 -0.00231 -0.00077 0.00001 0.00000 162 5PY 0.00000 -0.00152 0.00003 0.00000 0.00000 163 5PZ 0.00001 -0.00002 -0.00001 -0.00012 0.00000 164 9 C 1S 0.00000 -0.00024 -0.00002 0.00000 0.00000 165 2S 0.00000 0.00240 0.00015 0.00000 0.00000 166 3S 0.00000 0.00609 0.00061 0.00000 0.00000 167 4PX 0.00000 0.00226 0.00037 0.00000 0.00000 168 4PY 0.00000 -0.00057 0.00006 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00006 0.00000 170 5PX 0.00000 0.00306 0.00050 0.00000 0.00000 171 5PY 0.00000 -0.00104 0.00021 0.00000 0.00000 172 5PZ 0.00001 0.00000 0.00000 0.00014 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00024 -0.00001 0.00000 0.00000 175 3S 0.00000 -0.00019 0.00000 0.00000 0.00000 176 4PX 0.00000 -0.00096 -0.00012 0.00000 0.00000 177 4PY 0.00000 -0.00025 0.00006 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 179 5PX 0.00000 -0.00058 -0.00006 0.00000 0.00000 180 5PY 0.00000 0.00017 -0.00004 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 182 11 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 0.00016 0.00003 0.00000 0.00000 184 3S 0.00000 0.00020 0.00005 0.00000 0.00000 185 4PX 0.00000 0.00024 0.00004 0.00000 0.00000 186 4PY 0.00000 0.00013 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00016 0.00002 0.00000 0.00000 189 5PY 0.00000 0.00009 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S 0.00000 0.00006 0.00000 0.00000 0.00000 193 3S 0.00000 -0.00033 -0.00005 0.00000 0.00000 194 4PX 0.00000 -0.00011 -0.00005 0.00000 0.00000 195 4PY 0.00000 -0.00012 -0.00002 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 197 5PX 0.00000 -0.00022 -0.00003 0.00000 0.00000 198 5PY 0.00000 0.00040 0.00003 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 200 13 C 1S 0.00000 0.00003 0.00001 0.00000 0.00000 201 2S 0.00000 -0.00040 -0.00016 0.00000 0.00000 202 3S 0.00000 -0.00203 -0.00079 0.00000 0.00000 203 4PX 0.00000 -0.00011 0.00005 0.00000 0.00000 204 4PY 0.00000 -0.00059 -0.00005 0.00000 0.00000 205 4PZ 0.00000 -0.00001 -0.00001 -0.00005 0.00000 206 5PX 0.00000 -0.00103 -0.00042 0.00000 0.00000 207 5PY 0.00000 -0.00159 -0.00014 0.00001 0.00000 208 5PZ 0.00000 -0.00002 -0.00001 -0.00011 0.00000 209 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 210 2S 0.00000 -0.00012 -0.00002 0.00000 0.00000 211 15 H 1S 0.00000 0.00156 0.00008 0.00000 0.00000 212 2S 0.00000 0.00406 0.00015 0.00001 0.00001 213 16 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 214 2S 0.00000 -0.00039 -0.00001 0.00000 0.00000 215 17 H 1S 0.00000 0.00004 0.00002 0.00000 0.00000 216 2S 0.00000 0.00021 0.00007 0.00000 0.00000 217 18 H 1S 0.00000 0.00023 0.00007 0.00000 0.00000 218 2S 0.00000 0.00076 0.00035 0.00000 0.00000 146 147 148 149 150 146 7D+1 1.50476 147 7D-1 0.00000 1.50458 148 7D+2 0.00000 0.00000 1.49102 149 7D-2 0.00000 0.00000 0.00000 1.48291 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.11542 151 8D+1 0.17982 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.17997 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.17638 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.17452 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00001 0.00000 0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00003 -0.00004 0.00001 171 5PY 0.00000 0.00000 -0.00002 0.00000 -0.00002 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00002 0.00000 0.00006 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 8D+1 0.11985 152 8D-1 0.00000 0.12003 153 8D+2 0.00000 0.00000 0.11642 154 8D-2 0.00000 0.00000 0.00000 0.11451 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 2.09758 156 2S 0.00000 0.00000 0.00000 0.00000 -0.05282 157 3S 0.00000 0.00000 0.00000 -0.00002 -0.04095 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00002 -0.00006 0.00000 162 5PY 0.00000 0.00000 -0.00006 0.00004 0.00000 163 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 -0.00040 166 3S 0.00000 0.00000 -0.00003 0.00000 0.00037 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00098 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00297 169 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 170 5PX 0.00000 0.00000 0.00016 -0.00020 0.00078 171 5PY 0.00000 0.00000 -0.00010 0.00000 0.00118 172 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00001 0.00000 -0.00006 180 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00005 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00031 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 -0.00006 198 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00040 202 3S 0.00000 0.00000 0.00000 0.00000 0.00037 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00098 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00297 205 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 206 5PX 0.00000 0.00000 0.00000 0.00001 0.00078 207 5PY 0.00000 0.00000 -0.00001 0.00001 0.00118 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00016 0.00001 0.00024 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00024 156 157 158 159 160 156 2S 0.48349 157 3S 0.34081 0.41787 158 4PX 0.00000 0.00000 0.83051 159 4PY 0.00000 0.00000 0.00000 0.62754 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.61250 161 5PX 0.00000 0.00000 0.17836 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 -0.04927 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.12997 164 9 C 1S -0.00024 -0.00083 -0.00109 -0.00262 -0.00004 165 2S 0.00644 0.00535 0.01593 0.03757 0.00062 166 3S -0.00301 -0.01086 0.01156 0.04789 0.00079 167 4PX 0.01254 0.00437 -0.00175 0.03989 0.00067 168 4PY 0.03770 0.02735 0.04708 0.06502 0.00357 169 4PZ 0.00063 0.00046 0.00079 0.00357 0.03976 170 5PX -0.00864 -0.00920 0.00726 0.01276 0.00022 171 5PY -0.00311 -0.00203 -0.00261 -0.00136 0.00059 172 5PZ -0.00005 -0.00003 -0.00004 0.00060 0.01814 173 10 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S -0.00001 0.00041 -0.00056 -0.00012 0.00000 175 3S 0.00050 0.00523 -0.00875 0.00096 0.00002 176 4PX -0.00034 0.00171 -0.00331 -0.00082 -0.00001 177 4PY -0.00018 -0.00206 -0.00030 -0.00018 -0.00001 178 4PZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00022 179 5PX 0.00142 0.00579 -0.00858 -0.00194 -0.00003 180 5PY 0.00150 0.00072 0.00360 0.00003 -0.00010 181 5PZ 0.00003 0.00002 0.00006 -0.00010 -0.00183 182 11 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00040 -0.00005 0.00000 0.00000 184 3S -0.00066 -0.00290 -0.00302 0.00000 0.00000 185 4PX -0.00005 -0.00163 -0.00046 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 188 5PX -0.00489 -0.00998 0.00268 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 -0.00036 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00213 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S -0.00001 0.00041 -0.00056 -0.00012 0.00000 193 3S 0.00050 0.00523 -0.00875 0.00096 0.00002 194 4PX -0.00034 0.00171 -0.00331 -0.00082 -0.00001 195 4PY -0.00018 -0.00206 -0.00030 -0.00018 -0.00001 196 4PZ 0.00000 -0.00003 0.00000 -0.00001 -0.00022 197 5PX 0.00142 0.00579 -0.00858 -0.00195 -0.00003 198 5PY 0.00150 0.00072 0.00360 0.00003 -0.00010 199 5PZ 0.00003 0.00001 0.00006 -0.00010 -0.00183 200 13 C 1S -0.00024 -0.00083 -0.00109 -0.00262 -0.00004 201 2S 0.00644 0.00535 0.01593 0.03758 0.00062 202 3S -0.00301 -0.01086 0.01156 0.04790 0.00078 203 4PX 0.01254 0.00437 -0.00175 0.03991 0.00065 204 4PY 0.03771 0.02735 0.04709 0.06505 0.00355 205 4PZ 0.00062 0.00046 0.00077 0.00355 0.03978 206 5PX -0.00865 -0.00920 0.00726 0.01276 0.00021 207 5PY -0.00311 -0.00203 -0.00261 -0.00136 0.00058 208 5PZ -0.00005 -0.00003 -0.00004 0.00059 0.01814 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 211 15 H 1S -0.00019 -0.00302 0.00002 -0.00100 -0.00002 212 2S -0.00319 -0.01238 0.00032 -0.01015 -0.00017 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00003 0.00002 0.00030 0.00000 0.00000 215 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 216 2S 0.00003 0.00002 0.00030 0.00000 0.00000 217 18 H 1S -0.00019 -0.00302 0.00002 -0.00100 -0.00002 218 2S -0.00319 -0.01238 0.00032 -0.01015 -0.00017 161 162 163 164 165 161 5PX 0.16879 162 5PY 0.00000 0.03596 163 5PZ 0.00000 0.00000 0.10424 164 9 C 1S -0.00180 0.00049 0.00001 2.07789 165 2S 0.01622 -0.00526 -0.00009 -0.03828 0.39107 166 3S 0.01590 -0.02367 -0.00041 -0.03170 0.23914 167 4PX -0.01082 -0.01302 -0.00021 0.00000 0.00000 168 4PY 0.00871 -0.00254 0.00041 0.00000 0.00000 169 4PZ 0.00015 0.00040 0.03733 0.00000 0.00000 170 5PX 0.00366 -0.00680 -0.00011 0.00000 0.00000 171 5PY -0.00358 0.00594 0.00005 0.00000 0.00000 172 5PZ -0.00005 0.00006 0.02207 0.00000 0.00000 173 10 C 1S 0.00022 -0.00008 0.00000 0.00000 -0.00070 174 2S -0.00430 0.00097 0.00002 -0.00069 0.01294 175 3S -0.01860 0.00005 0.00000 -0.00078 0.01294 176 4PX -0.00894 0.00547 0.00009 -0.00580 0.06711 177 4PY -0.00005 -0.00064 -0.00011 -0.00001 0.00011 178 4PZ 0.00000 -0.00011 -0.00205 0.00000 0.00000 179 5PX -0.00950 0.00115 0.00003 0.00452 -0.02401 180 5PY 0.00421 -0.00119 -0.00001 -0.00007 0.00058 181 5PZ 0.00007 -0.00001 -0.00482 0.00000 0.00001 182 11 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 183 2S -0.00072 0.00000 0.00000 0.00000 -0.00009 184 3S -0.00644 0.00000 0.00000 0.00017 -0.00218 185 4PX 0.00026 0.00000 0.00000 0.00001 -0.00085 186 4PY 0.00000 -0.00170 0.00000 0.00000 -0.00035 187 4PZ 0.00000 0.00000 -0.00252 0.00000 -0.00001 188 5PX 0.00817 0.00000 0.00000 -0.00038 0.00311 189 5PY 0.00000 -0.00150 0.00000 0.00073 -0.00625 190 5PZ 0.00000 0.00000 -0.00580 0.00001 -0.00010 191 12 C 1S 0.00022 -0.00008 0.00000 0.00000 0.00000 192 2S -0.00430 0.00097 0.00002 0.00000 -0.00002 193 3S -0.01860 0.00005 0.00000 0.00011 -0.00212 194 4PX -0.00894 0.00547 0.00009 0.00000 -0.00009 195 4PY -0.00005 -0.00064 -0.00010 0.00000 -0.00014 196 4PZ 0.00000 -0.00010 -0.00205 0.00000 0.00000 197 5PX -0.00950 0.00115 0.00003 -0.00017 0.00132 198 5PY 0.00421 -0.00119 -0.00001 0.00000 -0.00015 199 5PZ 0.00007 -0.00001 -0.00482 0.00000 0.00000 200 13 C 1S -0.00180 0.00049 0.00001 0.00000 0.00000 201 2S 0.01622 -0.00525 -0.00009 0.00000 -0.00019 202 3S 0.01590 -0.02367 -0.00041 0.00024 -0.00344 203 4PX -0.01082 -0.01302 -0.00022 0.00000 0.00000 204 4PY 0.00871 -0.00255 0.00041 0.00003 -0.00186 205 4PZ 0.00015 0.00041 0.03734 0.00000 -0.00003 206 5PX 0.00365 -0.00680 -0.00011 0.00000 0.00000 207 5PY -0.00358 0.00594 0.00005 0.00045 -0.00220 208 5PZ -0.00006 0.00006 0.02207 0.00001 -0.00004 209 14 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 210 2S -0.00010 0.00000 0.00000 0.00000 0.00011 211 15 H 1S 0.00046 0.00071 0.00001 -0.00239 0.04092 212 2S 0.00097 0.00246 0.00004 -0.00013 0.00533 213 16 H 1S 0.00010 0.00012 0.00000 0.00000 -0.00025 214 2S 0.00175 0.00115 0.00002 0.00020 -0.00298 215 17 H 1S 0.00010 0.00012 0.00000 0.00000 0.00000 216 2S 0.00175 0.00115 0.00002 0.00000 0.00001 217 18 H 1S 0.00045 0.00071 0.00001 0.00000 0.00000 218 2S 0.00097 0.00246 0.00004 0.00000 0.00018 166 167 168 169 170 166 3S 0.29559 167 4PX 0.00000 0.58607 168 4PY 0.00000 0.00000 0.57434 169 4PZ 0.00000 0.00000 0.00000 0.48758 170 5PX 0.00000 0.03175 0.00000 0.00000 0.04175 171 5PY 0.00000 0.00000 0.06319 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.08427 0.00000 173 10 C 1S -0.00022 -0.00580 0.00000 0.00000 0.00112 174 2S 0.00869 0.06382 -0.00002 0.00000 -0.00081 175 3S 0.00926 0.05373 -0.00033 -0.00001 -0.01054 176 4PX 0.03265 0.14940 0.00011 0.00000 0.00225 177 4PY 0.00033 0.00009 0.00499 0.00000 -0.00050 178 4PZ 0.00001 0.00000 0.00000 0.05554 -0.00001 179 5PX -0.03187 -0.00056 0.00032 0.00001 0.00065 180 5PY 0.00013 0.00029 -0.01322 0.00000 0.00033 181 5PZ 0.00000 0.00001 0.00000 0.03232 0.00001 182 11 C 1S 0.00016 0.00002 0.00000 0.00000 0.00046 183 2S -0.00238 -0.00116 -0.00016 0.00000 -0.00374 184 3S -0.00745 -0.00417 -0.00254 -0.00004 -0.00830 185 4PX -0.00766 -0.00351 -0.00007 0.00000 -0.00662 186 4PY 0.00297 -0.00160 -0.00022 0.00000 -0.00388 187 4PZ 0.00005 -0.00003 0.00000 0.00011 -0.00006 188 5PX 0.00401 0.00296 -0.00146 -0.00002 -0.00136 189 5PY -0.00741 -0.01064 0.00038 -0.00005 -0.00217 190 5PZ -0.00012 -0.00018 -0.00005 -0.00053 -0.00003 191 12 C 1S 0.00009 0.00000 0.00000 0.00000 0.00022 192 2S -0.00128 -0.00006 -0.00017 0.00000 -0.00228 193 3S -0.00985 -0.00109 -0.00486 -0.00008 -0.00288 194 4PX 0.00093 0.00016 -0.00058 -0.00001 -0.00038 195 4PY -0.00521 -0.00059 -0.00015 -0.00008 0.00040 196 4PZ -0.00009 -0.00001 -0.00008 -0.00058 0.00001 197 5PX 0.00283 0.00048 0.00042 0.00001 0.00033 198 5PY 0.00613 -0.00553 0.00865 -0.00007 -0.00388 199 5PZ 0.00010 -0.00009 -0.00007 -0.00433 -0.00006 200 13 C 1S 0.00024 0.00000 0.00003 0.00000 0.00000 201 2S -0.00344 0.00000 -0.00186 -0.00003 0.00000 202 3S -0.01910 0.00000 -0.01678 -0.00028 0.00000 203 4PX 0.00000 0.00006 0.00000 0.00000 -0.00495 204 4PY -0.01679 0.00000 -0.00861 -0.00030 0.00000 205 4PZ -0.00028 0.00000 -0.00030 -0.00097 0.00000 206 5PX 0.00000 -0.00495 0.00000 0.00000 -0.00488 207 5PY -0.01927 0.00000 -0.01536 -0.00063 0.00000 208 5PZ -0.00033 0.00000 -0.00063 -0.00423 0.00000 209 14 H 1S 0.00010 0.00001 0.00000 0.00000 0.00049 210 2S 0.00127 0.00085 -0.00001 0.00000 0.00179 211 15 H 1S 0.03718 0.04103 0.09213 0.00151 0.00291 212 2S -0.00522 0.02581 0.04701 0.00077 -0.00078 213 16 H 1S -0.00289 -0.00115 -0.00034 -0.00001 0.00266 214 2S -0.01134 -0.00844 -0.00010 0.00000 0.00893 215 17 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 216 2S 0.00048 -0.00002 0.00012 0.00000 -0.00017 217 18 H 1S 0.00018 0.00000 0.00001 0.00000 0.00019 218 2S 0.00184 0.00008 0.00123 0.00002 0.00058 171 172 173 174 175 171 5PY 0.06381 172 5PZ 0.00000 0.05287 173 10 C 1S 0.00003 0.00000 2.07860 174 2S -0.00042 -0.00001 -0.03725 0.37397 175 3S -0.00067 -0.00001 -0.03252 0.22825 0.25381 176 4PX 0.00086 0.00002 0.00000 0.00000 0.00000 177 4PY 0.00851 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.02921 0.00000 0.00000 0.00000 179 5PX -0.00004 0.00000 0.00000 0.00000 0.00000 180 5PY -0.02794 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.02421 0.00000 0.00000 0.00000 182 11 C 1S -0.00022 0.00000 0.00000 -0.00066 -0.00121 183 2S 0.00170 0.00003 -0.00066 0.01237 0.01633 184 3S 0.00275 0.00004 -0.00096 0.01466 0.02249 185 4PX 0.00372 0.00006 -0.00150 0.01681 0.01451 186 4PY -0.00073 0.00006 -0.00414 0.04719 0.03488 187 4PZ 0.00006 -0.00116 -0.00007 0.00078 0.00058 188 5PX -0.00036 0.00000 -0.00020 0.00625 0.00464 189 5PY -0.00145 0.00001 0.00360 -0.02238 -0.02895 190 5PZ 0.00001 -0.00222 0.00006 -0.00037 -0.00048 191 12 C 1S -0.00008 0.00000 0.00000 0.00000 0.00007 192 2S 0.00005 0.00000 0.00000 -0.00010 -0.00135 193 3S -0.00065 -0.00001 0.00007 -0.00135 -0.00422 194 4PX 0.00550 0.00009 0.00000 0.00000 0.00000 195 4PY -0.00060 -0.00027 0.00002 -0.00121 -0.00703 196 4PZ -0.00027 -0.00399 0.00000 -0.00002 -0.00012 197 5PX 0.00230 0.00004 0.00000 0.00000 0.00000 198 5PY 0.00804 -0.00008 0.00028 -0.00237 -0.00516 199 5PZ -0.00008 -0.00813 0.00000 -0.00004 -0.00008 200 13 C 1S 0.00045 0.00001 0.00000 0.00000 0.00011 201 2S -0.00220 -0.00004 0.00000 -0.00002 -0.00212 202 3S -0.01927 -0.00033 0.00009 -0.00128 -0.00985 203 4PX 0.00000 0.00000 0.00000 -0.00006 -0.00109 204 4PY -0.01536 -0.00064 0.00000 -0.00017 -0.00486 205 4PZ -0.00063 -0.00423 0.00000 0.00000 -0.00008 206 5PX 0.00000 0.00000 0.00022 -0.00228 -0.00288 207 5PY -0.01344 -0.00069 -0.00008 0.00005 -0.00065 208 5PZ -0.00069 -0.00699 0.00000 0.00000 -0.00001 209 14 H 1S -0.00010 0.00000 0.00000 -0.00021 -0.00232 210 2S -0.00049 -0.00001 0.00014 -0.00189 -0.00591 211 15 H 1S 0.02597 0.00043 0.00000 -0.00023 -0.00440 212 2S 0.01451 0.00025 0.00016 -0.00224 -0.01186 213 16 H 1S -0.00257 -0.00004 -0.00230 0.03949 0.03169 214 2S 0.00110 0.00002 -0.00007 0.00343 -0.01441 215 17 H 1S -0.00012 0.00000 0.00000 0.00000 0.00010 216 2S 0.00036 0.00001 0.00000 0.00010 0.00110 217 18 H 1S 0.00051 0.00001 0.00000 0.00000 0.00001 218 2S 0.00127 0.00002 0.00000 -0.00001 0.00010 176 177 178 179 180 176 4PX 0.56851 177 4PY 0.00000 0.58470 178 4PZ 0.00000 0.00000 0.49281 179 5PX 0.00659 0.00000 0.00000 0.03538 180 5PY 0.00000 0.02988 0.00000 0.00000 0.04940 181 5PZ 0.00000 0.00000 0.09461 0.00000 0.00000 182 11 C 1S -0.00145 -0.00417 -0.00007 0.00145 0.00060 183 2S 0.01696 0.04725 0.00078 -0.01127 0.00371 184 3S 0.01193 0.03611 0.00060 -0.01251 0.00088 185 4PX -0.00351 0.04208 0.00069 0.00325 -0.00376 186 4PY 0.04528 0.06266 0.00387 0.00835 0.00077 187 4PZ 0.00074 0.00387 0.05017 0.00014 0.00030 188 5PX 0.00297 -0.00427 -0.00007 -0.00685 -0.00229 189 5PY 0.01248 0.00035 0.00038 -0.00439 0.00292 190 5PZ 0.00021 0.00038 0.02874 -0.00007 0.00016 191 12 C 1S 0.00000 0.00002 0.00000 0.00000 0.00028 192 2S 0.00000 -0.00121 -0.00002 0.00000 -0.00237 193 3S 0.00000 -0.00703 -0.00012 0.00000 -0.00517 194 4PX 0.00022 0.00000 0.00000 0.00252 0.00000 195 4PY 0.00000 -0.00504 -0.00013 0.00000 0.00023 196 4PZ 0.00000 -0.00013 -0.00018 0.00000 -0.00013 197 5PX 0.00252 0.00000 0.00000 0.00048 0.00000 198 5PY 0.00000 0.00024 -0.00013 0.00000 -0.00878 199 5PZ 0.00000 -0.00013 -0.00204 0.00000 -0.00044 200 13 C 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 201 2S -0.00009 -0.00014 0.00000 0.00132 -0.00015 202 3S 0.00093 -0.00521 -0.00009 0.00283 0.00613 203 4PX 0.00016 -0.00059 -0.00001 0.00048 -0.00553 204 4PY -0.00058 -0.00015 -0.00009 0.00043 0.00865 205 4PZ -0.00001 -0.00009 -0.00058 0.00001 -0.00007 206 5PX -0.00038 0.00040 0.00001 0.00033 -0.00388 207 5PY 0.00550 -0.00060 -0.00027 0.00230 0.00804 208 5PZ 0.00009 -0.00027 -0.00399 0.00004 -0.00008 209 14 H 1S -0.00125 -0.00039 -0.00001 -0.00231 0.00237 210 2S -0.01111 -0.00501 -0.00008 0.00104 0.00242 211 15 H 1S -0.00148 -0.00033 -0.00001 -0.00112 -0.00335 212 2S -0.01521 -0.00182 -0.00003 0.00005 -0.00317 213 16 H 1S 0.02995 0.10117 0.00169 0.00606 0.02546 214 2S 0.01500 0.06397 0.00107 0.00161 0.01191 215 17 H 1S 0.00000 0.00001 0.00000 0.00013 0.00040 216 2S 0.00007 0.00086 0.00001 0.00071 0.00066 217 18 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00017 218 2S 0.00000 0.00002 0.00000 -0.00055 -0.00038 181 182 183 184 185 181 5PZ 0.06558 182 11 C 1S 0.00001 2.07864 183 2S 0.00006 -0.03777 0.38005 184 3S 0.00002 -0.03091 0.21987 0.21638 185 4PX -0.00006 0.00000 0.00000 0.00000 0.59766 186 4PY 0.00030 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.02956 0.00000 0.00000 0.00000 0.00000 188 5PX -0.00004 0.00000 0.00000 0.00000 0.04473 189 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.02307 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 -0.00066 -0.00096 -0.00150 192 2S -0.00004 -0.00066 0.01237 0.01466 0.01681 193 3S -0.00008 -0.00121 0.01633 0.02249 0.01451 194 4PX 0.00000 -0.00145 0.01696 0.01193 -0.00351 195 4PY -0.00013 -0.00417 0.04725 0.03610 0.04206 196 4PZ -0.00204 -0.00007 0.00079 0.00060 0.00071 197 5PX 0.00000 0.00145 -0.01127 -0.01251 0.00325 198 5PY -0.00044 0.00060 0.00371 0.00088 -0.00376 199 5PZ -0.00443 0.00001 0.00006 0.00001 -0.00006 200 13 C 1S 0.00000 0.00000 0.00000 0.00017 0.00001 201 2S 0.00000 0.00000 -0.00009 -0.00218 -0.00085 202 3S 0.00010 0.00016 -0.00238 -0.00745 -0.00766 203 4PX -0.00009 0.00002 -0.00116 -0.00417 -0.00351 204 4PY -0.00007 0.00000 -0.00016 -0.00254 -0.00007 205 4PZ -0.00433 0.00000 0.00000 -0.00004 0.00000 206 5PX -0.00006 0.00046 -0.00374 -0.00830 -0.00663 207 5PY -0.00008 -0.00022 0.00170 0.00275 0.00372 208 5PZ -0.00813 0.00000 0.00003 0.00004 0.00006 209 14 H 1S 0.00004 -0.00228 0.03928 0.03269 0.13349 210 2S 0.00004 0.00023 0.00056 -0.00836 0.08141 211 15 H 1S -0.00006 0.00000 0.00000 0.00007 0.00000 212 2S -0.00005 0.00000 0.00008 0.00060 0.00034 213 16 H 1S 0.00043 0.00000 -0.00020 -0.00221 0.00001 214 2S 0.00020 0.00013 -0.00175 -0.00558 -0.00015 215 17 H 1S 0.00001 0.00000 -0.00020 -0.00221 0.00001 216 2S 0.00001 0.00013 -0.00175 -0.00558 -0.00015 217 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 218 2S -0.00001 0.00000 0.00008 0.00060 0.00034 186 187 188 189 190 186 4PY 0.56497 187 4PZ 0.00000 0.46323 188 5PX 0.00000 0.00000 0.03989 189 5PY 0.00517 0.00000 0.00000 0.04101 190 5PZ 0.00000 0.08217 0.00000 0.00000 0.05248 191 12 C 1S -0.00414 -0.00007 -0.00020 0.00360 0.00006 192 2S 0.04718 0.00079 0.00625 -0.02238 -0.00037 193 3S 0.03487 0.00058 0.00464 -0.02895 -0.00048 194 4PX 0.04527 0.00076 0.00297 0.01248 0.00021 195 4PY 0.06263 0.00389 -0.00428 0.00035 0.00038 196 4PZ 0.00389 0.05015 -0.00007 0.00039 0.02873 197 5PX 0.00834 0.00014 -0.00685 -0.00439 -0.00007 198 5PY 0.00077 0.00030 -0.00229 0.00292 0.00016 199 5PZ 0.00030 0.02956 -0.00004 0.00017 0.02307 200 13 C 1S 0.00000 0.00000 -0.00038 0.00073 0.00001 201 2S -0.00035 -0.00001 0.00311 -0.00625 -0.00010 202 3S 0.00297 0.00005 0.00401 -0.00740 -0.00012 203 4PX -0.00160 -0.00003 0.00296 -0.01064 -0.00018 204 4PY -0.00022 0.00000 -0.00146 0.00038 -0.00005 205 4PZ 0.00000 0.00011 -0.00002 -0.00005 -0.00053 206 5PX -0.00387 -0.00006 -0.00136 -0.00217 -0.00004 207 5PY -0.00073 0.00006 -0.00035 -0.00145 0.00001 208 5PZ 0.00006 -0.00116 0.00000 0.00001 -0.00222 209 14 H 1S 0.00000 0.00000 0.03174 0.00000 0.00000 210 2S 0.00000 0.00000 0.01532 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00019 0.00037 0.00001 212 2S 0.00039 0.00001 0.00040 0.00222 0.00004 213 16 H 1S -0.00154 -0.00003 0.00047 0.00166 0.00003 214 2S -0.01735 -0.00029 0.00035 0.00766 0.00013 215 17 H 1S -0.00154 -0.00003 0.00047 0.00166 0.00003 216 2S -0.01735 -0.00029 0.00035 0.00766 0.00013 217 18 H 1S 0.00000 0.00000 0.00019 0.00037 0.00001 218 2S 0.00039 0.00001 0.00040 0.00222 0.00004 191 192 193 194 195 191 12 C 1S 2.07860 192 2S -0.03725 0.37397 193 3S -0.03252 0.22825 0.25381 194 4PX 0.00000 0.00000 0.00000 0.56851 195 4PY 0.00000 0.00000 0.00000 0.00000 0.58470 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00659 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.02988 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 -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 0.00034 203 4PX -0.00580 0.06382 0.05373 0.14940 0.00009 204 4PY 0.00000 -0.00002 -0.00033 0.00011 0.00499 205 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 206 5PX 0.00112 -0.00081 -0.01054 0.00225 -0.00050 207 5PY 0.00003 -0.00042 -0.00067 0.00086 0.00851 208 5PZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 209 14 H 1S 0.00000 -0.00021 -0.00232 -0.00125 -0.00039 210 2S 0.00014 -0.00189 -0.00591 -0.01111 -0.00501 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 0.02994 0.10119 216 2S -0.00007 0.00343 -0.01441 0.01500 0.06398 217 18 H 1S 0.00000 -0.00023 -0.00440 -0.00148 -0.00033 218 2S 0.00016 -0.00224 -0.01186 -0.01521 -0.00182 196 197 198 199 200 196 4PZ 0.49280 197 5PX 0.00000 0.03538 198 5PY 0.00000 0.00000 0.04940 199 5PZ 0.09460 0.00000 0.00000 0.06558 200 13 C 1S 0.00000 0.00452 -0.00007 0.00000 2.07789 201 2S 0.00000 -0.02401 0.00058 0.00001 -0.03828 202 3S 0.00000 -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 -0.01322 0.00000 0.00000 205 4PZ 0.05554 0.00000 0.00000 0.03232 0.00000 206 5PX -0.00001 0.00065 0.00033 0.00000 0.00000 207 5PY 0.00000 -0.00004 -0.02794 0.00000 0.00000 208 5PZ 0.02921 0.00000 0.00000 0.02421 0.00000 209 14 H 1S -0.00001 -0.00231 0.00237 0.00004 0.00000 210 2S -0.00008 0.00104 0.00242 0.00004 0.00000 211 15 H 1S 0.00000 -0.00006 -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 0.00168 0.00606 0.02547 0.00042 0.00000 216 2S 0.00106 0.00161 0.01191 0.00020 0.00020 217 18 H 1S -0.00001 -0.00112 -0.00335 -0.00006 -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 0.23915 0.29560 203 4PX 0.00000 0.00000 0.58607 204 4PY 0.00000 0.00000 0.00000 0.57433 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.48758 206 5PX 0.00000 0.00000 0.03175 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.06320 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.08426 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 -0.00844 -0.00010 0.00000 217 18 H 1S 0.04092 0.03718 0.04103 0.09211 0.00153 218 2S 0.00532 -0.00522 0.02581 0.04700 0.00078 206 207 208 209 210 206 5PX 0.04175 207 5PY 0.00000 0.06382 208 5PZ 0.00000 0.00000 0.05287 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 0.00291 0.02597 0.00044 0.00000 0.00000 218 2S -0.00078 0.01451 0.00025 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 0.20939 214 2S 0.00000 0.00158 0.08151 0.09649 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20938 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 1.98530 0.99265 0.99265 0.00000 2 2S 0.61630 0.30599 0.31031 -0.00432 3 3S 0.04726 0.01056 0.03670 -0.02614 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 0.13829 0.06858 0.06971 -0.00113 8 5PY 0.17705 0.12878 0.04827 0.08051 9 5PZ 0.02294 0.01220 0.01073 0.00147 10 6PX 0.00715 0.00262 0.00453 -0.00191 11 6PY 0.00170 -0.01845 0.02015 -0.03860 12 6PZ 0.00385 0.00169 0.00216 -0.00047 13 7D 0 1.68266 0.84121 0.84145 -0.00023 14 7D+1 1.68753 0.84376 0.84376 0.00000 15 7D-1 1.69001 0.84435 0.84566 -0.00131 16 7D+2 1.65316 0.82503 0.82812 -0.00309 17 7D-2 1.67949 0.83990 0.83959 0.00031 18 8D 0 0.29303 0.14666 0.14638 0.00028 19 8D+1 0.29770 0.14886 0.14884 0.00002 20 8D-1 0.30083 0.15089 0.14994 0.00095 21 8D+2 0.28838 0.14464 0.14374 0.00090 22 8D-2 0.29704 0.14872 0.14832 0.00041 23 2 Ag 1S 1.98528 0.99264 0.99264 -0.00001 24 2S 0.63198 0.30927 0.32271 -0.01344 25 3S -0.12830 -0.06989 -0.05841 -0.01148 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 0.25082 0.11993 0.13089 -0.01096 30 5PY 0.24427 0.11776 0.12650 -0.00874 31 5PZ 0.03304 0.01752 0.01552 0.00201 32 6PX 0.02862 0.01401 0.01462 -0.00061 33 6PY -0.02277 -0.01595 -0.00682 -0.00913 34 6PZ 0.00586 0.00288 0.00298 -0.00010 35 7D 0 1.69087 0.84578 0.84509 0.00069 36 7D+1 1.69198 0.84631 0.84567 0.00064 37 7D-1 1.69233 0.84644 0.84588 0.00056 38 7D+2 1.63833 0.81964 0.81870 0.00094 39 7D-2 1.66187 0.84310 0.81877 0.02433 40 8D 0 0.29017 0.14474 0.14543 -0.00069 41 8D+1 0.29536 0.14732 0.14804 -0.00072 42 8D-1 0.29482 0.14706 0.14776 -0.00071 43 8D+2 0.29754 0.14839 0.14915 -0.00075 44 8D-2 0.29016 0.14080 0.14936 -0.00856 45 3 Ag 1S 1.98764 0.99381 0.99383 -0.00002 46 2S 0.79414 0.45440 0.33973 0.11467 47 3S 0.23309 0.15635 0.07675 0.07960 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 0.10269 0.06831 0.03438 0.03393 52 5PY 0.05073 0.02589 0.02484 0.00104 53 5PZ 0.01764 0.00936 0.00827 0.00109 54 6PX 0.04208 0.03393 0.00815 0.02577 55 6PY 0.00657 0.00336 0.00321 0.00015 56 6PZ -0.00008 0.00036 -0.00044 0.00081 57 7D 0 1.68537 0.84178 0.84359 -0.00180 58 7D+1 1.68641 0.84219 0.84422 -0.00203 59 7D-1 1.68627 0.84226 0.84401 -0.00174 60 7D+2 1.67237 0.83508 0.83729 -0.00220 61 7D-2 1.66506 0.83146 0.83360 -0.00214 62 8D 0 0.29894 0.15036 0.14858 0.00178 63 8D+1 0.30469 0.15337 0.15132 0.00205 64 8D-1 0.30470 0.15323 0.15147 0.00176 65 8D+2 0.29954 0.15087 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 0.76429 0.44582 0.31848 0.12734 69 3S 0.23007 0.15802 0.07205 0.08598 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 0.11048 0.06819 0.04229 0.02590 74 5PY 0.05493 0.02768 0.02726 0.00042 75 5PZ 0.01772 0.00936 0.00836 0.00100 76 6PX 0.03154 0.02469 0.00686 0.01783 77 6PY 0.00388 0.00240 0.00148 0.00091 78 6PZ 0.00013 0.00043 -0.00030 0.00073 79 7D 0 1.68650 0.84226 0.84424 -0.00199 80 7D+1 1.68787 0.84290 0.84497 -0.00206 81 7D-1 1.68693 0.84251 0.84442 -0.00191 82 7D+2 1.67522 0.83646 0.83876 -0.00230 83 7D-2 1.66434 0.83099 0.83335 -0.00236 84 8D 0 0.29824 0.15007 0.14816 0.00191 85 8D+1 0.30330 0.15272 0.15059 0.00213 86 8D-1 0.30414 0.15303 0.15111 0.00192 87 8D+2 0.29866 0.15048 0.14818 0.00230 88 8D-2 0.29986 0.15107 0.14879 0.00228 89 5 Ag 1S 1.98734 0.99367 0.99367 0.00000 90 2S 0.72473 0.35325 0.37148 -0.01823 91 3S 0.15835 0.06034 0.09802 -0.03768 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 0.04468 0.02182 0.02286 -0.00104 96 5PY 0.16723 0.12517 0.04206 0.08312 97 5PZ 0.01963 0.01062 0.00902 0.00160 98 6PX 0.00492 0.00206 0.00286 -0.00080 99 6PY -0.02532 -0.02910 0.00377 -0.03287 100 6PZ -0.00118 -0.00084 -0.00034 -0.00051 101 7D 0 1.68714 0.84355 0.84359 -0.00005 102 7D+1 1.68900 0.84460 0.84440 0.00021 103 7D-1 1.68857 0.84370 0.84487 -0.00117 104 7D+2 1.66158 0.82957 0.83200 -0.00243 105 7D-2 1.67850 0.83954 0.83896 0.00058 106 8D 0 0.29703 0.14855 0.14847 0.00008 107 8D+1 0.30284 0.15133 0.15151 -0.00018 108 8D-1 0.30173 0.15124 0.15049 0.00075 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 0.76433 0.44586 0.31847 0.12739 113 3S 0.23004 0.15802 0.07201 0.08601 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 0.11046 0.06817 0.04228 0.02589 118 5PY 0.05495 0.02768 0.02726 0.00042 119 5PZ 0.01770 0.00934 0.00836 0.00099 120 6PX 0.03153 0.02469 0.00684 0.01784 121 6PY 0.00386 0.00239 0.00147 0.00091 122 6PZ 0.00013 0.00043 -0.00029 0.00072 123 7D 0 1.68650 0.84226 0.84424 -0.00199 124 7D+1 1.68787 0.84290 0.84497 -0.00207 125 7D-1 1.68693 0.84251 0.84442 -0.00191 126 7D+2 1.67522 0.83646 0.83876 -0.00230 127 7D-2 1.66433 0.83098 0.83335 -0.00236 128 8D 0 0.29823 0.15007 0.14816 0.00192 129 8D+1 0.30331 0.15272 0.15059 0.00213 130 8D-1 0.30414 0.15303 0.15111 0.00192 131 8D+2 0.29865 0.15048 0.14818 0.00230 132 8D-2 0.29986 0.15107 0.14879 0.00228 133 7 Ag 1S 1.98764 0.99381 0.99383 -0.00002 134 2S 0.79411 0.45435 0.33976 0.11459 135 3S 0.23304 0.15629 0.07676 0.07953 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 0.10272 0.06833 0.03439 0.03394 140 5PY 0.05073 0.02588 0.02484 0.00104 141 5PZ 0.01762 0.00935 0.00827 0.00109 142 6PX 0.04207 0.03393 0.00814 0.02579 143 6PY 0.00657 0.00336 0.00321 0.00015 144 6PZ -0.00008 0.00036 -0.00044 0.00080 145 7D 0 1.68537 0.84178 0.84359 -0.00180 146 7D+1 1.68642 0.84220 0.84422 -0.00203 147 7D-1 1.68627 0.84227 0.84401 -0.00174 148 7D+2 1.67236 0.83508 0.83728 -0.00220 149 7D-2 1.66506 0.83146 0.83360 -0.00214 150 8D 0 0.29894 0.15036 0.14858 0.00178 151 8D+1 0.30469 0.15337 0.15132 0.00205 152 8D-1 0.30470 0.15323 0.15147 0.00176 153 8D+2 0.29954 0.15087 0.14867 0.00220 154 8D-2 0.29984 0.15099 0.14884 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 0.74956 0.37484 0.37473 0.00011 158 4PX 1.14654 0.57308 0.57346 -0.00038 159 4PY 0.95800 0.47896 0.47904 -0.00008 160 4PZ 0.86523 0.43253 0.43271 -0.00018 161 5PX 0.33833 0.16903 0.16929 -0.00026 162 5PY -0.07980 -0.03917 -0.04063 0.00146 163 5PZ 0.33463 0.16731 0.16732 -0.00001 164 9 C 1S 1.99814 0.99907 0.99907 0.00000 165 2S 0.76134 0.38095 0.38038 0.00057 166 3S 0.48468 0.24229 0.24240 -0.00011 167 4PX 0.93828 0.46945 0.46883 0.00063 168 4PY 0.90894 0.45492 0.45402 0.00090 169 4PZ 0.73322 0.36678 0.36644 0.00035 170 5PX 0.04317 0.02074 0.02243 -0.00170 171 5PY 0.10942 0.05444 0.05498 -0.00054 172 5PZ 0.20364 0.10175 0.10189 -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 0.92521 0.46268 0.46253 0.00015 177 4PY 0.94717 0.47358 0.47359 0.00000 178 4PZ 0.74986 0.37487 0.37499 -0.00012 179 5PX -0.02467 -0.01239 -0.01228 -0.00011 180 5PY 0.08375 0.04188 0.04187 0.00001 181 5PZ 0.24389 0.12195 0.12194 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 0.92221 0.46118 0.46103 0.00015 187 4PZ 0.71214 0.35611 0.35603 0.00008 188 5PX 0.14344 0.07173 0.07171 0.00001 189 5PY -0.05660 -0.02830 -0.02830 0.00000 190 5PZ 0.22399 0.11201 0.11198 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 0.25508 -0.00005 194 4PX 0.92521 0.46268 0.46253 0.00015 195 4PY 0.94717 0.47358 0.47359 0.00000 196 4PZ 0.74986 0.37487 0.37499 -0.00012 197 5PX -0.02468 -0.01240 -0.01228 -0.00011 198 5PY 0.08378 0.04189 0.04188 0.00001 199 5PZ 0.24386 0.12193 0.12193 0.00000 200 13 C 1S 1.99814 0.99907 0.99907 0.00000 201 2S 0.76134 0.38096 0.38038 0.00057 202 3S 0.48468 0.24229 0.24240 -0.00011 203 4PX 0.93828 0.46945 0.46883 0.00063 204 4PY 0.90892 0.45492 0.45401 0.00091 205 4PZ 0.73323 0.36679 0.36644 0.00035 206 5PX 0.04317 0.02073 0.02243 -0.00170 207 5PY 0.10941 0.05444 0.05497 -0.00054 208 5PZ 0.20364 0.10175 0.10189 -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 0.11346 0.11243 0.00104 213 16 H 1S 0.51897 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 0.22589 0.11346 0.11243 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478203 0.057180 0.111483 0.020755 0.003498 0.020760 2 Ag 0.057180 18.443514 0.081308 0.066431 0.064997 0.066437 3 Ag 0.111483 0.081308 18.814200 0.115348 0.017312 0.002066 4 Ag 0.020755 0.066431 0.115348 18.777326 0.131989 -0.014258 5 Ag 0.003498 0.064997 0.017312 0.131989 18.609177 0.131938 6 Ag 0.020760 0.066437 0.002066 -0.014258 0.131938 18.777294 7 Ag 0.111522 0.081291 -0.006288 0.002066 0.017316 0.115360 8 N 0.078537 0.016729 -0.013712 -0.001107 0.000267 -0.001108 9 C -0.015001 -0.001892 -0.006985 -0.000208 -0.000013 0.000714 10 C 0.001286 0.001834 -0.000615 -0.000012 0.000009 -0.000120 11 C -0.005423 -0.000548 0.001028 0.000021 -0.000001 0.000021 12 C 0.001283 0.001834 -0.001893 -0.000120 0.000009 -0.000012 13 C -0.015002 -0.001887 0.009034 0.000713 -0.000012 -0.000208 14 H 0.000989 0.000083 -0.000176 -0.000001 0.000000 -0.000001 15 H 0.005574 -0.004424 0.001530 -0.000048 -0.000021 0.000796 16 H 0.001926 -0.000192 0.000341 0.000003 -0.000001 -0.000005 17 H 0.001925 -0.000192 -0.000582 -0.000005 -0.000001 0.000003 18 H 0.005577 -0.004427 0.007744 0.000796 -0.000021 -0.000048 7 8 9 10 11 12 1 Ag 0.111522 0.078537 -0.015001 0.001286 -0.005423 0.001283 2 Ag 0.081291 0.016729 -0.001892 0.001834 -0.000548 0.001834 3 Ag -0.006288 -0.013712 -0.006985 -0.000615 0.001028 -0.001893 4 Ag 0.002066 -0.001107 -0.000208 -0.000012 0.000021 -0.000120 5 Ag 0.017316 0.000267 -0.000013 0.000009 -0.000001 0.000009 6 Ag 0.115360 -0.001108 0.000714 -0.000120 0.000021 -0.000012 7 Ag 18.814092 -0.013715 0.009048 -0.001893 0.001029 -0.000614 8 N -0.013715 6.390661 0.442607 -0.046002 -0.033898 -0.046002 9 C 0.009048 0.442607 5.267712 0.452099 -0.070351 -0.023008 10 C -0.001893 -0.046002 0.452099 5.081883 0.522965 -0.056258 11 C 0.001029 -0.033898 -0.070351 0.522965 5.000834 0.522968 12 C -0.000614 -0.046002 -0.023008 -0.056258 0.522968 5.081882 13 C -0.006987 0.442599 -0.194743 -0.023010 -0.070351 0.452098 14 H -0.000176 -0.000135 0.004009 -0.024448 0.324090 -0.024448 15 H 0.007739 -0.024866 0.327244 -0.045135 0.004712 -0.001057 16 H -0.000583 0.003490 -0.017219 0.316349 -0.018668 0.004164 17 H 0.000342 0.003490 0.000672 0.004164 -0.018668 0.316350 18 H 0.001531 -0.024866 0.006136 -0.001057 0.004712 -0.045134 13 14 15 16 17 18 1 Ag -0.015002 0.000989 0.005574 0.001926 0.001925 0.005577 2 Ag -0.001887 0.000083 -0.004424 -0.000192 -0.000192 -0.004427 3 Ag 0.009034 -0.000176 0.001530 0.000341 -0.000582 0.007744 4 Ag 0.000713 -0.000001 -0.000048 0.000003 -0.000005 0.000796 5 Ag -0.000012 0.000000 -0.000021 -0.000001 -0.000001 -0.000021 6 Ag -0.000208 -0.000001 0.000796 -0.000005 0.000003 -0.000048 7 Ag -0.006987 -0.000176 0.007739 -0.000583 0.000342 0.001531 8 N 0.442599 -0.000135 -0.024866 0.003490 0.003490 -0.024866 9 C -0.194743 0.004009 0.327244 -0.017219 0.000672 0.006136 10 C -0.023010 -0.024448 -0.045135 0.316349 0.004164 -0.001057 11 C -0.070351 0.324090 0.004712 -0.018668 -0.018668 0.004712 12 C 0.452098 -0.024448 -0.001057 0.004164 0.316350 -0.045134 13 C 5.267724 0.004009 0.006136 0.000672 -0.017219 0.327240 14 H 0.004009 0.474467 -0.000066 -0.001583 -0.001583 -0.000066 15 H 0.006136 -0.000066 0.466812 0.001516 0.000002 -0.000094 16 H 0.000672 -0.001583 0.001516 0.468894 -0.000082 0.000002 17 H -0.017219 -0.001583 0.000002 -0.000082 0.468893 0.001517 18 H 0.327240 -0.000066 -0.000094 0.000002 0.001517 0.466805 Mulliken atomic charges: 1 1 Ag 0.134928 2 Ag 0.131922 3 Ag -0.131143 4 Ag -0.099689 5 Ag 0.023556 6 Ag -0.099631 7 Ag -0.131076 8 N -0.172970 9 C -0.180821 10 C -0.182040 11 C -0.164471 12 C -0.182043 13 C -0.180806 14 H 0.245034 15 H 0.253648 16 H 0.240975 17 H 0.240976 18 H 0.253651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.134928 2 Ag 0.131922 3 Ag -0.131143 4 Ag -0.099689 5 Ag 0.023556 6 Ag -0.099631 7 Ag -0.131076 8 N -0.172970 9 C 0.072827 10 C 0.058935 11 C 0.080563 12 C 0.058933 13 C 0.072846 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 -0.010061 -0.010739 0.012545 0.000678 0.001420 0.000683 2 Ag -0.010739 0.012671 -0.004898 -0.010152 -0.008899 -0.010151 3 Ag 0.012545 -0.004898 0.290564 -0.013788 0.000276 -0.002203 4 Ag 0.000678 -0.010152 -0.013788 0.289987 0.018727 -0.023454 5 Ag 0.001420 -0.008899 0.000276 0.018727 -0.037679 0.018691 6 Ag 0.000683 -0.010151 -0.002203 -0.023454 0.018691 0.290066 7 Ag 0.012562 -0.004883 -0.023400 -0.002202 0.000275 -0.013764 8 N 0.002656 0.000188 0.000343 0.000089 -0.000025 0.000089 9 C -0.001245 0.000013 0.001407 0.000059 -0.000010 -0.000189 10 C 0.000075 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 0.000666 0.000021 0.000000 -0.000008 13 C -0.001244 0.000014 -0.007052 -0.000189 -0.000010 0.000059 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000232 0.000059 -0.000359 -0.000019 0.000007 0.000060 16 H -0.000025 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 0.000232 0.000059 0.003046 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.012562 0.002656 -0.001245 0.000075 -0.000015 0.000074 2 Ag -0.004883 0.000188 0.000013 0.000010 0.000001 0.000010 3 Ag -0.023400 0.000343 0.001407 -0.000296 -0.000024 0.000666 4 Ag -0.002202 0.000089 0.000059 -0.000008 0.000000 0.000021 5 Ag 0.000275 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.013764 0.000089 -0.000189 0.000021 0.000000 -0.000008 7 Ag 0.290373 0.000341 -0.007044 0.000666 -0.000024 -0.000296 8 N 0.000341 -0.000897 -0.001852 0.000288 -0.000005 0.000288 9 C -0.007044 -0.001852 0.013583 -0.002095 0.000157 0.000012 10 C 0.000666 0.000288 -0.002095 0.001220 -0.000083 -0.000217 11 C -0.000024 -0.000005 0.000157 -0.000083 0.000313 -0.000082 12 C -0.000296 0.000288 0.000012 -0.000217 -0.000082 0.001220 13 C 0.001408 -0.001854 0.000236 0.000011 0.000157 -0.002095 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003043 0.000433 -0.002855 0.000290 -0.000023 -0.000038 16 H 0.000083 0.000007 -0.000202 0.000099 -0.000026 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000026 0.000099 18 H -0.000359 0.000433 0.000009 -0.000038 -0.000023 0.000290 13 14 15 16 17 18 1 Ag -0.001244 0.000005 0.000232 -0.000025 -0.000025 0.000232 2 Ag 0.000014 0.000000 0.000059 0.000000 0.000000 0.000059 3 Ag -0.007052 0.000000 -0.000359 -0.000014 0.000083 0.003046 4 Ag -0.000189 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 0.001408 0.000000 0.003043 0.000083 -0.000014 -0.000359 8 N -0.001854 0.000000 0.000433 0.000007 0.000007 0.000433 9 C 0.000236 -0.000006 -0.002855 -0.000202 -0.000011 0.000009 10 C 0.000011 0.000001 0.000290 0.000099 -0.000011 -0.000038 11 C 0.000157 0.000007 -0.000023 -0.000026 -0.000026 -0.000023 12 C -0.002095 0.000001 -0.000038 -0.000011 0.000099 0.000290 13 C 0.013594 -0.000006 0.000009 -0.000011 -0.000202 -0.002858 14 H -0.000006 -0.000022 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000182 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 -0.002858 0.000000 -0.000005 0.000000 0.000036 0.000182 Mulliken atomic spin densities: 1 1 Ag 0.007808 2 Ag -0.036698 3 Ag 0.256895 4 Ag 0.259810 5 Ag -0.007221 6 Ag 0.259882 7 Ag 0.256764 8 N 0.000529 9 C -0.000034 10 C -0.000066 11 C 0.000304 12 C -0.000066 13 C -0.000034 14 H -0.000019 15 H 0.001051 16 H 0.000021 17 H 0.000021 18 H 0.001052 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 9373.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3291 Y= -0.0003 Z= -0.0026 Tot= 8.3291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1370 YY= -168.8913 ZZ= -180.2642 XY= 0.0017 XZ= 0.0168 YZ= 1.1372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9605 YY= -12.7938 ZZ= -24.1667 XY= 0.0017 XZ= 0.0168 YZ= 1.1372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1704 YYY= -0.0023 ZZZ= 0.0711 XYY= 57.7911 XXY= 0.0042 XXZ= -0.1190 XZZ= 113.1124 YZZ= -0.0014 YYZ= 0.0123 XYZ= -6.9118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7635.1698 YYYY= -3243.2570 ZZZZ= -253.0787 XXXY= -0.0078 XXXZ= 0.6442 YYYX= -0.0171 YYYZ= -2.7348 ZZZX= -0.4501 ZZZY= -9.5489 XXYY= -2168.4209 XXZZ= -1995.0931 YYZZ= -609.6002 XXYZ= 48.2228 YYXZ= -0.0528 ZZXY= 0.0102 N-N= 1.826391460911D+03 E-N=-6.422417582896D+03 KE= 6.245692026756D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28886 3.58209 84 (A)--O -0.27348 2.92190 85 (A)--O -0.25859 1.04160 86 (A)--O -0.19922 0.64854 87 (A)--O -0.19537 0.75923 88 (A)--O -0.12816 0.52925 89 (A)--V -0.08722 0.53415 90 (A)--V -0.07421 1.54099 91 (A)--V -0.06741 0.60392 92 (A)--V -0.05545 1.37096 93 (A)--V -0.04498 0.25842 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28654 3.59392 84 (A)--O -0.27249 3.02571 85 (A)--O -0.25624 0.95424 86 (A)--O -0.19212 0.63874 87 (A)--O -0.18770 0.74119 88 (A)--V -0.09225 0.51614 89 (A)--V -0.08498 0.55085 90 (A)--V -0.07419 1.54218 91 (A)--V -0.06265 0.58446 92 (A)--V -0.05544 1.37017 93 (A)--V -0.04337 0.25760 Total kinetic energy from orbitals= 6.245692026756D+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 -0.00357 -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 -0.36163 -0.12904 -0.12063 9 C(13) 0.00389 4.37054 1.55952 1.45786 10 C(13) 0.00044 0.49561 0.17685 0.16532 11 C(13) 0.00006 0.06892 0.02459 0.02299 12 C(13) 0.00044 0.49591 0.17695 0.16542 13 C(13) 0.00389 4.37514 1.56116 1.45939 14 H(1) 0.00000 -0.01711 -0.00611 -0.00571 15 H(1) 0.00005 0.21864 0.07802 0.07293 16 H(1) 0.00000 0.00486 0.00173 0.00162 17 H(1) 0.00000 0.00486 0.00173 0.00162 18 H(1) 0.00005 0.21838 0.07792 0.07284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007406 0.012450 -0.005045 2 Atom 0.012267 0.009822 -0.022089 3 Atom -0.002562 0.000152 0.002410 4 Atom -0.004065 0.001153 0.002912 5 Atom -0.007379 0.013414 -0.006035 6 Atom -0.004070 0.001152 0.002919 7 Atom -0.002563 0.000153 0.002410 8 Atom 0.000206 0.001352 -0.001558 9 Atom 0.001736 0.000387 -0.002123 10 Atom 0.001454 -0.000424 -0.001030 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001455 -0.000425 -0.001030 13 Atom 0.001736 0.000387 -0.002123 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002775 -0.000552 -0.002223 16 Atom 0.000694 -0.000251 -0.000443 17 Atom 0.000694 -0.000251 -0.000443 18 Atom 0.002777 -0.000553 -0.002224 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.000002 0.002420 2 Atom 0.000003 -0.000014 -0.000171 3 Atom 0.005494 0.002116 -0.001255 4 Atom -0.005883 0.002389 0.001264 5 Atom -0.000007 0.000002 -0.002851 6 Atom 0.005882 -0.002384 0.001258 7 Atom -0.005496 -0.002098 -0.001260 8 Atom 0.000000 0.000001 0.000324 9 Atom -0.002515 -0.000314 0.000325 10 Atom 0.000128 0.000030 0.000072 11 Atom 0.000000 0.000000 0.000043 12 Atom -0.000128 -0.000028 0.000072 13 Atom 0.002517 0.000318 0.000327 14 Atom 0.000000 0.000000 0.000009 15 Atom -0.000845 -0.000035 0.000191 16 Atom 0.000183 0.000031 0.000022 17 Atom -0.000183 -0.000030 0.000022 18 Atom 0.000846 0.000039 0.000192 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.0003 -0.0010 1 Ag(107 Bbb -0.0054 0.117 0.042 0.039 0.0010 -0.1346 0.9909 Bcc 0.0128 -0.277 -0.099 -0.092 -0.0002 0.9909 0.1346 Baa -0.0221 0.479 0.171 0.160 0.0004 0.0054 1.0000 2 Ag(107 Bbb 0.0098 -0.213 -0.076 -0.071 -0.0013 1.0000 -0.0054 Bcc 0.0123 -0.266 -0.095 -0.089 1.0000 0.0013 -0.0004 Baa -0.0075 0.162 0.058 0.054 0.7683 -0.5935 -0.2400 3 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 0.0627 -0.3034 0.9508 Bcc 0.0045 -0.098 -0.035 -0.033 0.6371 0.7455 0.1959 Baa -0.0085 0.185 0.066 0.062 0.8182 0.5273 -0.2292 4 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 0.1038 0.2567 0.9609 Bcc 0.0050 -0.109 -0.039 -0.036 -0.5655 0.8100 -0.1553 Baa -0.0074 0.160 0.057 0.053 1.0000 0.0002 -0.0013 5 Ag(107 Bbb -0.0064 0.140 0.050 0.047 0.0012 0.1421 0.9899 Bcc 0.0138 -0.300 -0.107 -0.100 -0.0003 0.9899 -0.1421 Baa -0.0085 0.185 0.066 0.062 0.8184 -0.5272 0.2285 6 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 -0.1021 0.2578 0.9608 Bcc 0.0050 -0.109 -0.039 -0.036 0.5654 0.8097 -0.1572 Baa -0.0075 0.162 0.058 0.054 0.7682 0.5939 0.2390 7 Ag(107 Bbb 0.0030 -0.064 -0.023 -0.021 -0.0682 -0.2953 0.9530 Bcc 0.0045 -0.098 -0.035 -0.033 -0.6365 0.7484 0.1864 Baa -0.0016 -0.061 -0.022 -0.020 -0.0004 -0.1092 0.9940 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 -0.0003 0.0004 Bcc 0.0014 0.054 0.019 0.018 0.0003 0.9940 0.1092 Baa -0.0022 -0.290 -0.104 -0.097 -0.0041 -0.1302 0.9915 9 C(13) Bbb -0.0015 -0.206 -0.074 -0.069 0.6125 0.7834 0.1054 Bcc 0.0037 0.496 0.177 0.166 0.7905 -0.6077 -0.0766 Baa -0.0010 -0.139 -0.050 -0.046 -0.0061 -0.1150 0.9933 10 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 -0.0692 0.9910 0.1143 Bcc 0.0015 0.196 0.070 0.066 0.9976 0.0681 0.0140 Baa -0.0005 -0.062 -0.022 -0.021 -0.0004 -0.0871 0.9962 11 C(13) Bbb 0.0000 0.004 0.001 0.001 -0.0004 0.9962 0.0870 Bcc 0.0004 0.058 0.021 0.019 1.0000 0.0004 0.0005 Baa -0.0010 -0.139 -0.050 -0.047 0.0052 -0.1150 0.9934 12 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 0.0691 0.9910 0.1144 Bcc 0.0015 0.196 0.070 0.066 0.9976 -0.0680 -0.0131 Baa -0.0022 -0.291 -0.104 -0.097 0.0033 -0.1304 0.9915 13 C(13) Bbb -0.0015 -0.206 -0.074 -0.069 -0.6125 0.7834 0.1050 Bcc 0.0037 0.497 0.177 0.166 0.7904 0.6077 0.0773 Baa -0.0003 -0.153 -0.054 -0.051 -0.0004 -0.0940 0.9956 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 -0.0001 0.9956 0.0940 Bcc 0.0005 0.252 0.090 0.084 1.0000 0.0001 0.0004 Baa -0.0022 -1.198 -0.427 -0.400 -0.0131 -0.1186 0.9929 15 H(1) Bbb -0.0007 -0.391 -0.140 -0.131 0.2335 0.9651 0.1183 Bcc 0.0030 1.589 0.567 0.530 0.9723 -0.2334 -0.0150 Baa -0.0004 -0.238 -0.085 -0.079 -0.0107 -0.1009 0.9948 16 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 -0.1864 0.9777 0.0971 Bcc 0.0007 0.389 0.139 0.130 0.9824 0.1844 0.0293 Baa -0.0004 -0.238 -0.085 -0.079 0.0098 -0.1009 0.9948 17 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.1862 0.9777 0.0973 Bcc 0.0007 0.389 0.139 0.130 0.9825 -0.1843 -0.0284 Baa -0.0022 -1.199 -0.428 -0.400 0.0122 -0.1186 0.9929 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 -0.2339 0.9651 0.1181 Bcc 0.0030 1.590 0.568 0.531 0.9722 0.2337 0.0160 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 16:16:13 2008, MaxMem= 1009254400 cpu: 6.7 (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=2.81187302 B2=2.81725273 B3=2.92830269 B4=2.77243538 B5=2.77233209 B6=2.92836904 B7=2.33109822 B8=3.24164007 B9=1.40492928 B10=1.40770405 B11=1.40770017 B12=1.40493137 B13=1.08659062 B14=1.08563327 B15=1.08545507 B16=1.08545552 B17=1.08563309 A1=60.14854886 A2=59.58359035 A3=118.24500897 A4=122.40824415 A5=118.24207498 A6=179.97301328 A7=158.82390858 A8=160.48903833 A9=118.87444978 A10=118.90636287 A11=118.87459249 A12=120.54665243 A13=78.02159012 A14=119.78619749 A15=121.33972888 A16=121.48935944 D1=-171.48387601 D2=-8.54893164 D3=8.35537983 D4=8.35523466 D5=73.53752065 D6=176.6524108 D7=0.03180912 D8=-0.04442611 D9=0.00997931 D10=0.00991194 D11=-179.99011556 D12=-179.98424799 D13=179.95699411 D14=-179.991102 D15=179.97268866 1\1\GINC-A081\FOpt\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VASILIY.ZNAMENSKIY\16-J ul-2008\0\\#p opt freq=raman b3lyp/lanl2dz geom=connectivity pop=regul ar\\p7Ag_D.wfn\\0,2\Ag,0.0462774255,0.0101403983,0.0055194298\Ag,0.019 9512551,-0.164901046,2.8118154385\Ag,1.8131312788,1.5919128085,1.53313 51002\Ag,2.0109704174,1.1098746195,4.4147068081\Ag,-0.0056842636,-0.34 25524091,5.6435101207\Ag,-1.9980867953,-1.627856676,4.2067950112\Ag,-1 .7476216838,-1.7463382,1.2915635298\N,0.0690502661,0.1546997506,-2.320 9807122\C,-0.7301953264,-0.6501681848,-3.0717054517\C,-0.7444825581,-0 .5929156892,-4.4753949868\C,0.0966063861,0.3290243075,-5.1267218796\C, 0.9236664097,1.1622341592,-4.3499639778\C,0.8818482631,1.0453304653,-2 .9505294736\H,0.1072567642,0.3963982898,-6.2111694344\H,-1.3615851124, -1.3445638345,-2.5260304388\H,-1.3980413132,-1.2543193483,-5.035411834 8\H,1.5872513729,1.8870775481,-4.8109094609\H,1.5016118431,1.666066430 8,-2.3108583335\\Version=AM64L-G03RevD.02\State=2-A\HF=-1268.8661412\S 2=0.757371\S2-1=0.\S2A=0.75004\RMSD=9.087e-09\RMSF=1.742e-06\Thermal=0 .\Dipole=0.0315492,0.2033603,-3.2704633\PG=C01 [X(C5H5Ag7N1)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Leave Link 9999 at Wed Jul 16 16:16:24 2008, MaxMem= 1009254400 cpu: 0.8 Job cpu time: 0 days 5 hours 48 minutes 58.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 16:16:24 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 16:16:25 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ---------- p7Ag_D.wfn ---------- Redundant internal coordinates taken from checkpoint file: pAg7Z00n2.chk Charge = 0 Multiplicity = 2 Ag,0,0.0462774255,0.0101403983,0.0055194298 Ag,0,0.0199512551,-0.164901046,2.8118154385 Ag,0,1.8131312788,1.5919128085,1.5331351002 Ag,0,2.0109704174,1.1098746195,4.4147068081 Ag,0,-0.0056842636,-0.3425524091,5.6435101207 Ag,0,-1.9980867953,-1.627856676,4.2067950112 Ag,0,-1.7476216838,-1.7463382,1.2915635298 N,0,0.0690502661,0.1546997506,-2.3209807122 C,0,-0.7301953264,-0.6501681848,-3.0717054517 C,0,-0.7444825581,-0.5929156892,-4.4753949868 C,0,0.0966063861,0.3290243075,-5.1267218796 C,0,0.9236664097,1.1622341592,-4.3499639778 C,0,0.8818482631,1.0453304653,-2.9505294736 H,0,0.1072567642,0.3963982898,-6.2111694344 H,0,-1.3615851124,-1.3445638345,-2.5260304388 H,0,-1.3980413132,-1.2543193483,-5.0354118348 H,0,1.5872513729,1.8870775481,-4.8109094609 H,0,1.5016118431,1.6660664308,-2.3108583335 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 16:16:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8119 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.8209 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) 2.8563 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.8374 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.8563 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.8172 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.9283 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.7724 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.7723 calculate D2E/DX2 analytically ! ! R13 R(6,7) 2.9284 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) 120.0389 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 119.9721 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 119.989 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.7191 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.7295 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.8519 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 172.1998 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 120.2973 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 116.5514 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 172.1903 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 119.8507 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 118.8755 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.245 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.4082 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 118.2421 calculate D2E/DX2 analytically ! ! A16 A(1,7,6) 118.8855 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 120.5567 calculate D2E/DX2 analytically ! ! A18 A(1,8,13) 120.5545 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 118.8887 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 122.228 calculate D2E/DX2 analytically ! ! A21 A(8,9,15) 116.2826 calculate D2E/DX2 analytically ! ! A22 A(10,9,15) 121.4894 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.8744 calculate D2E/DX2 analytically ! ! A24 A(9,10,16) 119.7862 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 121.3394 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.9064 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 120.5467 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.547 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.8746 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 121.3397 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 119.7857 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 122.2278 calculate D2E/DX2 analytically ! ! A33 A(8,13,18) 116.2828 calculate D2E/DX2 analytically ! ! A34 A(12,13,18) 121.4894 calculate D2E/DX2 analytically ! ! A35 L(1,2,5,-2,-1) 179.9812 calculate D2E/DX2 analytically ! ! A36 L(1,2,5,-1,-2) 179.9793 calculate D2E/DX2 analytically ! ! A37 L(2,1,8,4,-1) 179.9885 calculate D2E/DX2 analytically ! ! A38 L(2,1,8,4,-2) 179.9503 calculate D2E/DX2 analytically ! ! D1 D(4,2,8,9) 167.8511 calculate D2E/DX2 analytically ! ! D2 D(4,2,8,13) -12.1304 calculate D2E/DX2 analytically ! ! D3 D(6,2,8,9) -12.0974 calculate D2E/DX2 analytically ! ! D4 D(6,2,8,13) 167.9211 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,4) 8.4098 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,4) -171.5843 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 8.3031 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,6) -171.7028 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 176.7053 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,13) -3.2932 calculate D2E/DX2 analytically ! ! D11 D(7,1,8,9) -3.2888 calculate D2E/DX2 analytically ! ! D12 D(7,1,8,13) 176.7127 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,5) -16.9561 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 8.3554 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,7) 8.3515 calculate D2E/DX2 analytically ! ! D16 D(5,6,7,1) -16.9013 calculate D2E/DX2 analytically ! ! D17 D(1,8,9,10) -179.9874 calculate D2E/DX2 analytically ! ! D18 D(1,8,9,15) 0.0172 calculate D2E/DX2 analytically ! ! D19 D(13,8,9,10) 0.011 calculate D2E/DX2 analytically ! ! D20 D(13,8,9,15) -179.9843 calculate D2E/DX2 analytically ! ! D21 D(1,8,13,12) -179.9912 calculate D2E/DX2 analytically ! ! D22 D(1,8,13,18) 0.015 calculate D2E/DX2 analytically ! ! D23 D(9,8,13,12) 0.0103 calculate D2E/DX2 analytically ! ! D24 D(9,8,13,18) -179.9835 calculate D2E/DX2 analytically ! ! D25 D(8,9,10,11) -0.0211 calculate D2E/DX2 analytically ! ! D26 D(8,9,10,16) 179.9803 calculate D2E/DX2 analytically ! ! D27 D(15,9,10,11) 179.974 calculate D2E/DX2 analytically ! ! D28 D(15,9,10,16) -0.0246 calculate D2E/DX2 analytically ! ! D29 D(9,10,11,12) 0.01 calculate D2E/DX2 analytically ! ! D30 D(9,10,11,14) -179.9901 calculate D2E/DX2 analytically ! ! D31 D(16,10,11,12) -179.9915 calculate D2E/DX2 analytically ! ! D32 D(16,10,11,14) 0.0084 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.0099 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,17) -179.9911 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -179.99 calculate D2E/DX2 analytically ! ! D36 D(14,11,12,17) 0.009 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,8) -0.0207 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,18) 179.9727 calculate D2E/DX2 analytically ! ! D39 D(17,12,13,8) 179.9803 calculate D2E/DX2 analytically ! ! D40 D(17,12,13,18) -0.0263 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 16:16:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Wed Jul 16 16:16:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.046277 0.010140 0.005519 2 47 0 0.019951 -0.164901 2.811815 3 47 0 1.813131 1.591913 1.533135 4 47 0 2.010970 1.109875 4.414707 5 47 0 -0.005684 -0.342552 5.643510 6 47 0 -1.998087 -1.627857 4.206795 7 47 0 -1.747622 -1.746338 1.291564 8 7 0 0.069050 0.154700 -2.320981 9 6 0 -0.730195 -0.650168 -3.071705 10 6 0 -0.744483 -0.592916 -4.475395 11 6 0 0.096606 0.329024 -5.126722 12 6 0 0.923666 1.162234 -4.349964 13 6 0 0.881848 1.045330 -2.950529 14 1 0 0.107257 0.396398 -6.211169 15 1 0 -1.361585 -1.344564 -2.526030 16 1 0 -1.398041 -1.254319 -5.035412 17 1 0 1.587251 1.887078 -4.810909 18 1 0 1.501612 1.666066 -2.310858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.811873 0.000000 3 Ag 2.820884 2.817253 0.000000 4 Ag 4.950795 2.856304 2.928303 0.000000 5 Ag 5.649251 2.837378 4.893407 2.772435 0.000000 6 Ag 4.951078 2.856341 5.660455 4.859109 2.772332 7 Ag 2.820851 2.817166 4.886843 5.660299 4.893302 8 N 2.331098 5.142971 4.467842 7.074807 7.980348 9 C 3.241640 5.950968 5.718391 8.164442 8.750687 10 C 4.589942 7.339686 6.886022 9.461814 10.148928 11 C 5.142385 7.954258 6.992499 9.762857 10.791635 12 C 4.589920 7.339555 5.965453 8.832011 10.148773 13 C 3.241608 5.950811 4.611864 7.451563 8.750511 14 H 6.228975 9.040848 8.019571 10.818615 11.878225 15 H 3.197819 5.638514 5.931150 8.097668 8.341696 16 H 5.394062 8.048386 7.845921 10.320635 10.807837 17 H 5.394023 8.048166 6.354923 9.267987 10.807571 18 H 3.197764 5.638222 3.857308 6.767719 8.341371 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928369 0.000000 8 N 7.075480 4.468190 0.000000 9 C 7.452516 4.612468 1.360218 0.000000 10 C 8.833066 5.966111 2.421212 1.404929 0.000000 11 C 9.763793 6.993046 2.811287 2.421882 1.407704 12 C 9.462525 6.886393 2.421212 2.766587 2.424666 13 C 8.165001 5.718643 1.360219 2.342666 2.766589 14 H 10.819615 8.020156 3.897877 3.413629 2.171892 15 H 6.768776 3.858040 2.082440 1.085633 2.178489 16 H 9.269195 6.355699 3.392024 2.160361 1.085455 17 H 10.321260 7.846226 3.392022 3.851364 3.420515 18 H 8.098001 5.931228 2.082442 3.305268 3.851384 11 12 13 14 15 11 C 0.000000 12 C 1.407700 0.000000 13 C 2.421882 1.404931 0.000000 14 H 1.086591 2.171892 3.413631 0.000000 15 H 3.419183 3.851382 3.305267 4.332285 0.000000 16 H 2.179286 3.420511 3.851366 2.524519 2.511268 17 H 2.179287 1.085456 2.160358 2.524527 4.935566 18 H 3.419183 2.178490 1.085633 4.332287 4.160299 16 17 18 16 H 0.000000 17 H 4.339441 0.000000 18 H 4.935568 2.511262 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 -2.097426 -0.000347 0.000449 2 47 0 0.714447 -0.000011 0.000438 3 47 0 -0.688139 2.437162 0.173221 4 47 0 2.215873 2.421326 -0.202838 5 47 0 3.551825 0.000402 -0.000953 6 47 0 2.216914 -2.420882 0.202085 7 47 0 -0.687504 -2.437522 -0.171308 8 7 0 -4.428524 -0.000240 -0.000571 9 6 0 -5.120035 -1.161944 -0.150407 10 6 0 -6.524365 -1.202486 -0.156510 11 6 0 -7.239810 -0.000049 -0.001868 12 6 0 -6.524347 1.202288 0.153435 13 6 0 -5.120014 1.161557 0.148633 14 1 0 -8.326400 0.000022 -0.002373 15 1 0 -4.526196 -2.063399 -0.265881 16 1 0 -7.035867 -2.151965 -0.279267 17 1 0 -7.035826 2.151839 0.275725 18 1 0 -4.526163 2.062936 0.264636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1925260 0.0872085 0.0602572 Leave Link 202 at Wed Jul 16 16:17:08 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 1826.3914609115 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 16:17:18 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= 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 16:17:35 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 16:17:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAg7Z00n2.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 16:18:00 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= -1268.86614117398 DIIS: error= 1.04D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86614117398 IErMin= 1 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 2.49D-14 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=3.34D-09 MaxDP=1.32D-07 OVMax= 8.81D-07 SCF Done: E(UB+HF-LYP) = -1268.86614117 A.U. after 1 cycles Convg = 0.3345D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245692022494D+02 PE=-6.422417582470D+03 EE= 2.702590778135D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 16:19:02 2008, MaxMem= 1009254400 cpu: 204.0 (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 0.10055541D+02 **** Warning!!: The smallest alpha delta epsilon is 0.40945328D-01 **** Warning!!: The largest beta MO coefficient is 0.10935819D+02 **** Warning!!: The smallest beta delta epsilon is 0.95445112D-01 Leave Link 801 at Wed Jul 16 16:19:13 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 16:19:35 2008, MaxMem= 1009254400 cpu: 45.8 (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 16:19:46 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 16:31:21 2008, MaxMem= 1009254400 cpu: 2730.3 (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. 43 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= 3.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 392 with in-core refinement. Isotropic polarizability for W= 0.000000 417.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 16:57:29 2008, MaxMem= 1009254400 cpu: 6126.6 (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 -10.24485 Alpha occ. eigenvalues -- -10.24483 -3.60405 -3.59417 -3.59077 -3.58733 Alpha occ. eigenvalues -- -3.58731 -3.58684 -3.58682 -2.24419 -2.24395 Alpha occ. eigenvalues -- -2.23878 -2.23371 -2.23272 -2.23153 -2.23093 Alpha occ. eigenvalues -- -2.23065 -2.22725 -2.22695 -2.22660 -2.22656 Alpha occ. eigenvalues -- -2.22634 -2.22622 -2.22616 -2.22494 -2.22484 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 -0.47370 -0.45225 -0.43907 Alpha occ. eigenvalues -- -0.40649 -0.37228 -0.36809 -0.36201 -0.34960 Alpha occ. eigenvalues -- -0.34737 -0.34510 -0.34470 -0.34226 -0.33956 Alpha occ. eigenvalues -- -0.33464 -0.33190 -0.33105 -0.32982 -0.32967 Alpha occ. eigenvalues -- -0.32599 -0.32553 -0.32347 -0.32185 -0.31700 Alpha occ. eigenvalues -- -0.30852 -0.30763 -0.30701 -0.30634 -0.30571 Alpha occ. eigenvalues -- -0.30548 -0.30449 -0.30425 -0.30342 -0.30189 Alpha occ. eigenvalues -- -0.30083 -0.30043 -0.30008 -0.29957 -0.29654 Alpha occ. eigenvalues -- -0.29025 -0.28958 -0.28886 -0.27348 -0.25859 Alpha occ. eigenvalues -- -0.19922 -0.19537 -0.12816 Alpha virt. eigenvalues -- -0.08722 -0.07421 -0.06741 -0.05545 -0.04498 Alpha virt. eigenvalues -- -0.02998 -0.02022 -0.01187 -0.00291 -0.00237 Alpha virt. eigenvalues -- 0.00305 0.02989 0.03285 0.03678 0.04120 Alpha virt. eigenvalues -- 0.04210 0.04950 0.05266 0.05440 0.05776 Alpha virt. eigenvalues -- 0.06121 0.07252 0.07686 0.08496 0.08661 Alpha virt. eigenvalues -- 0.08700 0.09082 0.09863 0.10020 0.10723 Alpha virt. eigenvalues -- 0.10872 0.11357 0.12033 0.12084 0.12479 Alpha virt. eigenvalues -- 0.13269 0.14104 0.14305 0.14321 0.14649 Alpha virt. eigenvalues -- 0.15961 0.17605 0.17613 0.18490 0.18952 Alpha virt. eigenvalues -- 0.21258 0.21479 0.22435 0.22997 0.24432 Alpha virt. eigenvalues -- 0.24454 0.26550 0.27790 0.28830 0.29142 Alpha virt. eigenvalues -- 0.30392 0.32489 0.33578 0.34890 0.36111 Alpha virt. eigenvalues -- 0.36126 0.36479 0.38960 0.39186 0.39993 Alpha virt. eigenvalues -- 0.41310 0.41811 0.44092 0.44384 0.47825 Alpha virt. eigenvalues -- 0.49472 0.49744 0.50054 0.54051 0.54551 Alpha virt. eigenvalues -- 0.54847 0.55946 0.58915 0.59001 0.59939 Alpha virt. eigenvalues -- 0.61129 0.61420 0.62568 0.62667 0.66339 Alpha virt. eigenvalues -- 0.67434 0.67833 0.69289 0.69655 0.70994 Alpha virt. eigenvalues -- 0.73199 0.73954 0.74831 0.77623 0.77800 Alpha virt. eigenvalues -- 0.79683 0.81348 0.82465 0.83956 0.84360 Alpha virt. eigenvalues -- 0.84831 0.86643 0.86673 0.88977 0.89914 Alpha virt. eigenvalues -- 0.90036 0.90572 0.95994 0.99353 0.99470 Alpha virt. eigenvalues -- 1.02724 1.06473 1.06887 1.07604 1.10548 Alpha virt. eigenvalues -- 1.11547 1.12953 1.15634 1.18704 1.18948 Alpha virt. eigenvalues -- 1.21077 1.38328 1.43283 1.53641 1.60366 Alpha virt. eigenvalues -- 1.66019 1.74550 1.81380 2.08154 2.87135 Beta occ. eigenvalues -- -14.39204 -10.27076 -10.27075 -10.25440 -10.24484 Beta occ. eigenvalues -- -10.24482 -3.60291 -3.59422 -3.59083 -3.58698 Beta occ. eigenvalues -- -3.58696 -3.58653 -3.58650 -2.24261 -2.24237 Beta occ. eigenvalues -- -2.23839 -2.23362 -2.23285 -2.23163 -2.23103 Beta occ. eigenvalues -- -2.23050 -2.22737 -2.22679 -2.22647 -2.22643 Beta occ. eigenvalues -- -2.22618 -2.22606 -2.22598 -2.22478 -2.22467 Beta occ. eigenvalues -- -2.22342 -2.22341 -2.22278 -2.22277 -0.99231 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 -0.37229 -0.36616 -0.36148 -0.34936 Beta occ. eigenvalues -- -0.34671 -0.34428 -0.34344 -0.34172 -0.33817 Beta occ. eigenvalues -- -0.33453 -0.33068 -0.33012 -0.32887 -0.32849 Beta occ. eigenvalues -- -0.32489 -0.32487 -0.32293 -0.32080 -0.31624 Beta occ. eigenvalues -- -0.30778 -0.30711 -0.30627 -0.30578 -0.30493 Beta occ. eigenvalues -- -0.30484 -0.30437 -0.30363 -0.30225 -0.30082 Beta occ. eigenvalues -- -0.30008 -0.29966 -0.29937 -0.29913 -0.29596 Beta occ. eigenvalues -- -0.28937 -0.28901 -0.28654 -0.27249 -0.25624 Beta occ. eigenvalues -- -0.19212 -0.18770 Beta virt. eigenvalues -- -0.09225 -0.08498 -0.07419 -0.06265 -0.05544 Beta virt. eigenvalues -- -0.04337 -0.02214 -0.01221 -0.00932 -0.00088 Beta virt. eigenvalues -- -0.00033 0.00419 0.03264 0.03386 0.03937 Beta virt. eigenvalues -- 0.04172 0.04225 0.04934 0.05481 0.05503 Beta virt. eigenvalues -- 0.05996 0.06322 0.07355 0.07754 0.08603 Beta virt. eigenvalues -- 0.08706 0.08785 0.09094 0.09847 0.10104 Beta virt. eigenvalues -- 0.10814 0.11025 0.11370 0.12032 0.12135 Beta virt. eigenvalues -- 0.12739 0.13608 0.14140 0.14355 0.14631 Beta virt. eigenvalues -- 0.14673 0.16027 0.17650 0.17870 0.18602 Beta virt. eigenvalues -- 0.19142 0.21416 0.21579 0.22563 0.23067 Beta virt. eigenvalues -- 0.24647 0.24878 0.26649 0.27808 0.29044 Beta virt. eigenvalues -- 0.29164 0.30746 0.32484 0.33701 0.34889 Beta virt. eigenvalues -- 0.36121 0.36177 0.36536 0.38945 0.39231 Beta virt. eigenvalues -- 0.39980 0.41332 0.41808 0.44104 0.44492 Beta virt. eigenvalues -- 0.47888 0.49833 0.49954 0.50102 0.54403 Beta virt. eigenvalues -- 0.54714 0.54969 0.56081 0.59079 0.59192 Beta virt. eigenvalues -- 0.60121 0.61237 0.61598 0.62655 0.62877 Beta virt. eigenvalues -- 0.66689 0.67597 0.67870 0.69341 0.69904 Beta virt. eigenvalues -- 0.71336 0.73389 0.74225 0.75006 0.77690 Beta virt. eigenvalues -- 0.78059 0.79875 0.81508 0.82668 0.84064 Beta virt. eigenvalues -- 0.84668 0.85034 0.86797 0.86974 0.89119 Beta virt. eigenvalues -- 0.90007 0.90096 0.90692 0.96169 0.99659 Beta virt. eigenvalues -- 0.99711 1.02725 1.06480 1.07114 1.07644 Beta virt. eigenvalues -- 1.10630 1.11634 1.12944 1.15783 1.18723 Beta virt. eigenvalues -- 1.18982 1.21148 1.38296 1.43299 1.53787 Beta virt. eigenvalues -- 1.60545 1.66053 1.74626 1.81439 2.08302 Beta virt. eigenvalues -- 2.87157 Alpha Molecular Orbital Coefficients 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28886 -0.27348 -0.25859 -0.19922 -0.19537 1 1 Ag 1S 0.00000 0.00200 -0.00315 0.00000 -0.00270 2 2S 0.00003 -0.18800 0.11165 0.00004 -0.26172 3 3S 0.00001 -0.00492 0.02337 -0.00002 0.02469 4 4PX 0.00001 -0.02498 -0.04662 -0.00001 0.05383 5 4PY 0.01881 0.00000 0.00000 -0.04614 -0.00001 6 4PZ 0.00163 -0.00001 -0.00001 -0.00223 0.00002 7 5PX 0.00000 0.02478 0.03989 0.00000 -0.05111 8 5PY -0.03495 0.00000 0.00001 0.08822 0.00002 9 5PZ -0.00358 0.00002 0.00000 0.00477 -0.00003 10 6PX 0.00000 0.01706 0.02043 -0.00001 0.01362 11 6PY -0.01036 0.00002 0.00003 0.01950 0.00000 12 6PZ 0.00005 0.00000 -0.00003 -0.00161 0.00002 13 7D 0 0.00009 -0.23559 0.02627 0.00000 -0.01746 14 7D+1 0.00063 0.00032 0.00014 -0.00340 -0.00005 15 7D-1 0.00021 -0.00806 -0.01122 -0.00002 0.01210 16 7D+2 -0.00002 0.53898 0.14928 0.00006 -0.11121 17 7D-2 0.15661 0.00000 -0.00001 -0.12775 -0.00003 18 8D 0 0.00003 -0.06686 0.00640 0.00000 0.00165 19 8D+1 0.00024 0.00009 0.00004 -0.00121 -0.00002 20 8D-1 0.00005 -0.00231 -0.00339 -0.00001 0.00299 21 8D+2 -0.00001 0.15175 0.04454 0.00002 -0.03785 22 8D-2 0.04401 0.00000 0.00000 -0.03867 -0.00001 23 2 Ag 1S 0.00000 0.00247 -0.00504 0.00000 -0.00023 24 2S -0.00001 -0.05157 0.31712 0.00001 -0.05031 25 3S -0.00002 0.04733 -0.08836 0.00001 -0.01092 26 4PX 0.00000 0.00463 0.00054 0.00003 -0.08972 27 4PY -0.00202 0.00000 0.00000 -0.08166 -0.00003 28 4PZ -0.00212 0.00000 0.00001 0.00027 0.00003 29 5PX 0.00001 -0.02023 -0.01190 -0.00005 0.14472 30 5PY 0.00640 -0.00001 0.00000 0.13450 0.00005 31 5PZ 0.00646 0.00000 0.00000 -0.00028 -0.00005 32 6PX -0.00001 0.06586 0.02244 0.00000 -0.00096 33 6PY 0.00111 0.00002 -0.00006 -0.00582 -0.00001 34 6PZ -0.00164 -0.00001 0.00003 -0.00020 0.00000 35 7D 0 -0.00003 -0.00164 0.17066 -0.00001 -0.00996 36 7D+1 -0.00479 0.00006 0.00012 0.01523 0.00005 37 7D-1 -0.00026 0.01744 0.00550 0.00002 0.01472 38 7D+2 -0.00024 -0.27205 -0.07252 0.00001 -0.00128 39 7D-2 0.50116 -0.00007 -0.00002 0.00249 0.00001 40 8D 0 -0.00001 -0.00296 0.04250 0.00000 -0.00094 41 8D+1 -0.00122 0.00001 0.00003 0.00397 0.00002 42 8D-1 -0.00007 0.00484 0.00166 0.00001 0.00372 43 8D+2 -0.00006 -0.06684 -0.01746 0.00000 -0.00191 44 8D-2 0.12891 -0.00002 -0.00001 0.00079 0.00000 45 3 Ag 1S 0.00060 0.00004 -0.00315 0.00466 -0.00289 46 2S -0.01789 -0.07507 0.17867 0.30262 -0.20782 47 3S 0.00753 -0.05040 0.04584 0.07294 -0.07755 48 4PX -0.00064 -0.01613 -0.01983 -0.02131 -0.02006 49 4PY -0.01356 -0.01008 0.02194 0.00480 -0.02687 50 4PZ -0.00041 -0.00053 0.00244 0.00334 -0.00104 51 5PX 0.00099 0.03165 0.02251 0.02122 0.05698 52 5PY 0.02642 0.01570 -0.02226 0.02139 0.03138 53 5PZ 0.00025 0.00047 -0.00104 -0.00227 -0.00132 54 6PX -0.00187 -0.02673 -0.01042 -0.00492 0.02933 55 6PY 0.00238 -0.00399 -0.01154 0.01296 0.01129 56 6PZ 0.00000 0.00181 0.00296 0.00433 -0.00206 57 7D 0 -0.06172 -0.07430 0.11102 0.04532 -0.02632 58 7D+1 0.00631 0.01740 0.02030 0.01620 0.00531 59 7D-1 0.04166 0.00943 -0.01164 -0.00273 0.00971 60 7D+2 -0.22865 0.03685 0.02468 -0.06584 -0.09803 61 7D-2 -0.27193 0.23480 0.09295 0.01386 0.03344 62 8D 0 -0.01597 -0.02068 0.03212 0.00888 -0.00512 63 8D+1 0.00203 0.00490 0.00630 0.00444 0.00198 64 8D-1 0.01130 0.00272 -0.00384 -0.00029 0.00262 65 8D+2 -0.06403 0.00863 0.00705 -0.02041 -0.02957 66 8D-2 -0.07458 0.06561 0.02852 0.00434 0.01053 67 4 Ag 1S -0.00084 0.00099 -0.00267 0.00482 0.00323 68 2S 0.01401 -0.02332 0.20309 0.29418 0.17582 69 3S -0.01874 0.00696 0.06809 0.07890 0.05135 70 4PX -0.00038 0.00541 0.01460 0.02280 -0.03118 71 4PY 0.01238 -0.00755 0.02431 0.00428 0.02763 72 4PZ -0.00040 -0.00031 -0.00309 -0.00343 -0.00090 73 5PX 0.00074 -0.01332 -0.01798 -0.02844 0.07207 74 5PY -0.02160 0.00635 -0.02787 0.01888 -0.03586 75 5PZ 0.00007 0.00201 0.00236 0.00265 -0.00119 76 6PX -0.00313 -0.01870 -0.00956 0.00335 0.01749 77 6PY -0.00009 0.01579 -0.00291 0.01034 -0.00940 78 6PZ -0.00043 0.00198 -0.00118 -0.00416 -0.00131 79 7D 0 0.04859 -0.01236 0.12510 0.04391 0.02093 80 7D+1 -0.00601 0.02536 0.01951 0.01621 -0.01184 81 7D-1 0.04017 -0.01003 0.01505 0.00260 0.01137 82 7D+2 0.19640 -0.04182 0.01422 -0.06634 0.09587 83 7D-2 -0.28497 -0.03161 -0.03215 -0.01209 0.06391 84 8D 0 0.01244 -0.00543 0.03540 0.00851 0.00456 85 8D+1 -0.00188 0.00627 0.00574 0.00459 -0.00385 86 8D-1 0.01085 -0.00299 0.00481 0.00009 0.00300 87 8D+2 0.05483 -0.01246 0.00421 -0.02127 0.02821 88 8D-2 -0.07825 -0.00829 -0.01039 -0.00492 0.02011 89 5 Ag 1S 0.00000 0.00138 -0.00380 0.00000 0.00520 90 2S 0.00000 -0.05191 0.19930 -0.00007 0.35576 91 3S 0.00002 -0.02837 0.03060 0.00000 0.04475 92 4PX 0.00000 -0.01224 0.02709 0.00000 0.01760 93 4PY -0.01994 0.00000 0.00001 -0.04655 0.00000 94 4PZ 0.00200 0.00001 -0.00001 0.00270 -0.00001 95 5PX 0.00000 0.01972 -0.02732 -0.00002 0.00303 96 5PY 0.03707 0.00000 -0.00001 0.08517 0.00002 97 5PZ -0.00431 -0.00001 0.00001 -0.00549 0.00000 98 6PX -0.00001 0.01487 0.00107 -0.00001 0.01922 99 6PY 0.01537 -0.00002 0.00001 0.00896 0.00001 100 6PZ -0.00035 -0.00001 0.00000 0.00261 -0.00001 101 7D 0 0.00003 -0.06396 0.11392 -0.00001 0.05077 102 7D+1 -0.00723 -0.00012 0.00008 -0.00537 0.00003 103 7D-1 -0.00008 -0.01219 0.01140 -0.00006 0.01278 104 7D+2 0.00004 0.11340 0.00284 -0.00005 0.03541 105 7D-2 0.15799 -0.00001 0.00000 0.12998 0.00004 106 8D 0 0.00001 -0.01599 0.03254 0.00000 0.00816 107 8D+1 -0.00210 -0.00003 0.00002 -0.00188 0.00000 108 8D-1 -0.00002 -0.00287 0.00343 -0.00002 0.00279 109 8D+2 0.00001 0.03061 -0.00089 -0.00002 0.01137 110 8D-2 0.04490 0.00000 0.00000 0.04079 0.00001 111 6 Ag 1S 0.00084 0.00099 -0.00267 -0.00482 0.00323 112 2S -0.01402 -0.02330 0.20309 -0.29423 0.17574 113 3S 0.01872 0.00695 0.06804 -0.07893 0.05132 114 4PX 0.00038 0.00541 0.01461 -0.02279 -0.03118 115 4PY 0.01238 0.00755 -0.02431 0.00429 -0.02764 116 4PZ -0.00039 0.00030 0.00307 -0.00341 0.00092 117 5PX -0.00073 -0.01334 -0.01799 0.02841 0.07207 118 5PY -0.02160 -0.00636 0.02785 0.01887 0.03588 119 5PZ 0.00007 -0.00199 -0.00235 0.00263 0.00113 120 6PX 0.00314 -0.01874 -0.00955 -0.00336 0.01750 121 6PY -0.00008 -0.01581 0.00289 0.01034 0.00941 122 6PZ -0.00043 -0.00195 0.00115 -0.00415 0.00129 123 7D 0 -0.04866 -0.01228 0.12514 -0.04394 0.02091 124 7D+1 -0.00601 -0.02527 -0.01933 0.01607 0.01180 125 7D-1 -0.03989 -0.01005 0.01502 -0.00258 0.01141 126 7D+2 -0.19614 -0.04197 0.01417 0.06633 0.09595 127 7D-2 -0.28499 0.03159 0.03218 -0.01204 -0.06385 128 8D 0 -0.01245 -0.00541 0.03541 -0.00852 0.00456 129 8D+1 -0.00187 -0.00625 -0.00569 0.00455 0.00383 130 8D-1 -0.01077 -0.00299 0.00479 -0.00008 0.00301 131 8D+2 -0.05476 -0.01250 0.00419 0.02127 0.02823 132 8D-2 -0.07826 0.00828 0.01040 -0.00490 -0.02009 133 7 Ag 1S -0.00060 0.00004 -0.00316 -0.00466 -0.00289 134 2S 0.01791 -0.07504 0.17868 -0.30254 -0.20795 135 3S -0.00750 -0.05040 0.04583 -0.07289 -0.07759 136 4PX 0.00064 -0.01613 -0.01982 0.02132 -0.02007 137 4PY -0.01357 0.01007 -0.02195 0.00480 0.02687 138 4PZ -0.00042 0.00052 -0.00243 0.00331 0.00105 139 5PX -0.00098 0.03164 0.02250 -0.02125 0.05699 140 5PY 0.02643 -0.01568 0.02227 0.02139 -0.03137 141 5PZ 0.00026 -0.00045 0.00103 -0.00225 0.00129 142 6PX 0.00189 -0.02676 -0.01046 0.00491 0.02935 143 6PY 0.00238 0.00400 0.01155 0.01297 -0.01129 144 6PZ 0.00001 -0.00180 -0.00293 0.00432 0.00204 145 7D 0 0.06175 -0.07428 0.11105 -0.04534 -0.02634 146 7D+1 0.00594 -0.01726 -0.02012 0.01610 -0.00524 147 7D-1 -0.04143 0.00927 -0.01159 0.00272 0.00971 148 7D+2 0.22874 0.03706 0.02474 0.06587 -0.09801 149 7D-2 -0.27185 -0.23473 -0.09293 0.01391 -0.03350 150 8D 0 0.01597 -0.02068 0.03213 -0.00889 -0.00513 151 8D+1 0.00193 -0.00486 -0.00624 0.00441 -0.00196 152 8D-1 -0.01123 0.00268 -0.00382 0.00029 0.00262 153 8D+2 0.06406 0.00868 0.00707 0.02042 -0.02956 154 8D-2 -0.07455 -0.06560 -0.02851 0.00435 -0.01054 155 8 N 1S -0.00001 0.03573 0.01876 0.00001 -0.02135 156 2S 0.00001 -0.08031 -0.04262 -0.00001 0.04859 157 3S 0.00002 -0.12036 -0.06386 -0.00002 0.08682 158 4PX 0.00005 -0.26055 -0.12296 -0.00003 0.11584 159 4PY 0.00486 0.00002 0.00001 -0.00380 -0.00001 160 4PZ -0.00256 -0.00013 -0.00004 0.00078 0.00005 161 5PX 0.00003 -0.13489 -0.08226 -0.00002 0.09004 162 5PY -0.00352 0.00000 0.00001 0.01299 -0.00001 163 5PZ -0.00152 -0.00006 -0.00003 0.00212 0.00004 164 9 C 1S 0.00192 -0.01298 -0.00425 -0.00380 0.00127 165 2S -0.00454 0.03248 0.00950 0.00960 -0.00264 166 3S -0.01532 0.03964 0.00705 0.03379 0.01615 167 4PX -0.00801 0.08359 0.02788 0.01310 -0.00843 168 4PY 0.00042 0.02988 0.02180 -0.00708 -0.03301 169 4PZ -0.00196 0.00416 0.00285 0.00109 -0.00422 170 5PX 0.00085 -0.01223 -0.00266 0.01038 -0.00218 171 5PY 0.00501 -0.01464 -0.00733 -0.01330 -0.00237 172 5PZ -0.00025 -0.00177 -0.00079 -0.00075 -0.00034 173 10 C 1S -0.00091 0.01059 0.00445 0.00160 -0.00376 174 2S 0.00184 -0.02545 -0.01077 -0.00374 0.00990 175 3S 0.00710 -0.05928 -0.02298 -0.00934 0.01377 176 4PX 0.00507 -0.09104 -0.03582 -0.00801 0.02339 177 4PY 0.00009 -0.00109 -0.00178 -0.00003 0.00135 178 4PZ 0.00144 0.00016 -0.00020 -0.00016 0.00053 179 5PX 0.00379 -0.03321 -0.01768 -0.00275 0.01529 180 5PY -0.00128 0.01309 0.00590 -0.00041 -0.00899 181 5PZ 0.00035 0.00178 0.00072 0.00011 -0.00094 182 11 C 1S 0.00000 -0.00130 0.00051 0.00000 -0.00234 183 2S 0.00000 0.00304 -0.00134 0.00000 0.00506 184 3S 0.00000 -0.01558 -0.01406 -0.00001 0.03013 185 4PX -0.00001 0.02411 0.00516 0.00000 0.00350 186 4PY 0.00179 0.00000 0.00000 -0.00479 0.00000 187 4PZ 0.00342 0.00002 -0.00001 -0.00260 0.00000 188 5PX 0.00000 0.01531 0.01089 0.00000 -0.00720 189 5PY -0.00003 0.00000 0.00000 -0.00547 0.00000 190 5PZ 0.00132 0.00001 0.00000 -0.00195 0.00000 191 12 C 1S 0.00091 0.01059 0.00445 -0.00160 -0.00376 192 2S -0.00183 -0.02546 -0.01076 0.00373 0.00990 193 3S -0.00708 -0.05928 -0.02298 0.00933 0.01378 194 4PX -0.00504 -0.09104 -0.03582 0.00800 0.02339 195 4PY 0.00009 0.00110 0.00179 -0.00003 -0.00135 196 4PZ 0.00142 -0.00024 0.00016 -0.00015 -0.00051 197 5PX -0.00378 -0.03321 -0.01768 0.00275 0.01530 198 5PY -0.00127 -0.01308 -0.00590 -0.00042 0.00899 199 5PZ 0.00034 -0.00181 -0.00074 0.00011 0.00096 200 13 C 1S -0.00191 -0.01299 -0.00425 0.00380 0.00127 201 2S 0.00453 0.03248 0.00950 -0.00960 -0.00263 202 3S 0.01531 0.03965 0.00705 -0.03380 0.01614 203 4PX 0.00798 0.08359 0.02787 -0.01310 -0.00842 204 4PY 0.00044 -0.02988 -0.02181 -0.00710 0.03302 205 4PZ -0.00196 -0.00410 -0.00281 0.00108 0.00420 206 5PX -0.00085 -0.01222 -0.00267 -0.01039 -0.00217 207 5PY 0.00500 0.01464 0.00732 -0.01330 0.00237 208 5PZ -0.00025 0.00175 0.00080 -0.00076 0.00033 209 14 H 1S 0.00000 -0.02251 -0.00721 0.00000 0.00182 210 2S 0.00000 -0.02084 -0.00220 0.00000 -0.00552 211 15 H 1S -0.00279 0.04097 0.01431 0.00494 -0.00843 212 2S 0.00399 0.04481 0.02108 -0.01446 -0.02852 213 16 H 1S -0.00058 0.02021 0.00956 -0.00012 -0.00854 214 2S -0.00107 0.03418 0.01559 -0.00020 -0.01766 215 17 H 1S 0.00058 0.02021 0.00956 0.00013 -0.00854 216 2S 0.00105 0.03418 0.01559 0.00022 -0.01766 217 18 H 1S 0.00278 0.04097 0.01431 -0.00493 -0.00843 218 2S -0.00400 0.04481 0.02108 0.01448 -0.02852 88 89 90 91 92 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.12816 -0.08722 -0.07421 -0.06741 -0.05545 1 1 Ag 1S 0.00000 0.00728 0.00000 -0.00751 -0.00001 2 2S -0.00004 0.23298 0.00004 -0.15074 0.00128 3 3S -0.00001 0.08956 -0.00006 -0.00911 -0.00294 4 4PX 0.00001 -0.02966 0.00001 -0.01550 0.00021 5 4PY -0.06950 -0.00001 0.00368 -0.00001 0.00000 6 4PZ -0.00856 -0.00001 -0.02708 0.00002 0.00000 7 5PX -0.00002 0.03260 -0.00006 0.05009 0.00136 8 5PY 0.15314 0.00002 -0.01170 0.00003 0.00002 9 5PZ 0.01816 0.00002 0.08322 -0.00005 0.00001 10 6PX 0.00001 -0.02397 -0.00004 0.03601 0.00750 11 6PY -0.06527 -0.00006 0.00352 0.00000 -0.00052 12 6PZ -0.00467 0.00000 0.01678 0.00004 -0.00010 13 7D 0 0.00000 -0.02167 0.00004 0.03230 -0.00609 14 7D+1 -0.00937 0.00003 0.06044 -0.00003 0.00000 15 7D-1 -0.00004 -0.00315 -0.00001 0.00936 -0.02572 16 7D+2 0.00001 0.01293 0.00001 -0.14734 -0.00176 17 7D-2 -0.04342 -0.00001 -0.00804 -0.00002 0.00001 18 8D 0 0.00000 -0.00811 0.00001 0.01212 -0.00042 19 8D+1 -0.00276 0.00001 0.01547 -0.00001 0.00000 20 8D-1 -0.00001 -0.00024 0.00000 0.00159 -0.00031 21 8D+2 0.00000 0.00712 0.00001 -0.04036 -0.00030 22 8D-2 -0.01154 0.00000 -0.00231 -0.00001 0.00000 23 2 Ag 1S 0.00000 0.00638 0.00000 0.01525 -0.00008 24 2S -0.00002 0.18783 -0.00008 0.34629 -0.00566 25 3S -0.00001 0.03839 -0.00002 0.02999 -0.00894 26 4PX -0.00001 0.01576 0.00000 -0.02268 0.00056 27 4PY 0.00082 0.00000 0.00038 -0.00001 0.00000 28 4PZ -0.01056 0.00001 -0.00861 0.00000 0.00000 29 5PX 0.00001 -0.02372 -0.00001 0.05269 -0.00469 30 5PY 0.00436 0.00001 -0.00057 0.00001 0.00000 31 5PZ 0.02493 -0.00001 0.01636 0.00003 0.00001 32 6PX 0.00002 -0.00662 -0.00018 -0.11914 0.01167 33 6PY 0.00933 -0.00002 0.03212 -0.00001 -0.00014 34 6PZ -0.00144 -0.00001 0.02306 0.00003 0.00000 35 7D 0 0.00000 -0.00499 0.00000 -0.02499 0.00000 36 7D+1 -0.00093 0.00003 0.01222 -0.00004 0.00000 37 7D-1 -0.00006 -0.00266 0.00000 0.00569 -0.00332 38 7D+2 -0.00003 -0.13958 -0.00002 0.07310 -0.00002 39 7D-2 0.15406 -0.00002 -0.00285 0.00003 0.00000 40 8D 0 0.00000 -0.00364 0.00000 -0.00951 0.00044 41 8D+1 -0.00022 0.00001 0.00299 -0.00001 0.00000 42 8D-1 -0.00002 -0.00061 0.00000 0.00100 -0.00107 43 8D+2 -0.00001 -0.04105 0.00000 0.02067 -0.00029 44 8D-2 0.04654 0.00000 -0.00062 0.00001 0.00000 45 3 Ag 1S 0.01184 -0.01071 0.00008 -0.00814 0.00053 46 2S 0.28089 -0.16012 -0.00050 -0.11058 0.00212 47 3S 0.21334 -0.14333 -0.00157 -0.22043 -0.01327 48 4PX 0.04178 0.02967 -0.00076 -0.05731 0.00005 49 4PY -0.00154 0.06449 -0.00003 0.02879 -0.00036 50 4PZ -0.00579 -0.00080 -0.00699 0.00526 -0.00368 51 5PX -0.11123 -0.06238 0.00078 0.14855 0.00056 52 5PY 0.03247 -0.16062 -0.00121 -0.07883 0.00326 53 5PZ 0.01745 0.00017 0.01809 -0.01142 0.00749 54 6PX -0.09005 0.01358 0.01005 0.15313 -0.01548 55 6PY -0.00750 -0.06023 0.01679 -0.00042 -0.01505 56 6PZ 0.00853 -0.00007 -0.01882 -0.01425 0.05127 57 7D 0 -0.01248 0.01567 0.00159 0.01641 -0.00071 58 7D+1 -0.00990 -0.00972 0.00233 0.00718 0.00334 59 7D-1 0.00471 -0.00943 0.01168 -0.00123 -0.00124 60 7D+2 0.01234 0.05829 0.00036 0.00035 0.00015 61 7D-2 -0.01736 0.02109 0.00059 0.04054 -0.00138 62 8D 0 -0.00622 0.00714 0.00041 0.00762 0.00024 63 8D+1 -0.00331 -0.00254 0.00126 0.00290 -0.00093 64 8D-1 0.00158 -0.00307 0.00387 -0.00117 0.00013 65 8D+2 0.00335 0.01936 0.00013 -0.00204 -0.00026 66 8D-2 -0.00692 0.00688 0.00026 0.01270 -0.00029 67 4 Ag 1S -0.01275 -0.01278 0.00007 -0.00077 -0.00010 68 2S -0.29554 -0.21301 0.00250 0.03727 0.00080 69 3S -0.20729 -0.19812 0.00129 -0.04859 0.01792 70 4PX 0.03636 -0.02700 -0.00098 0.04805 -0.00053 71 4PY -0.00013 0.05875 -0.00053 0.02275 -0.00078 72 4PZ -0.00507 -0.00052 -0.00344 -0.00123 -0.00092 73 5PX -0.09421 0.05402 0.00168 -0.10844 -0.00021 74 5PY -0.02569 -0.15563 0.00283 -0.03788 0.00006 75 5PZ 0.01613 0.00392 0.00756 -0.00226 0.00403 76 6PX -0.06685 -0.01276 0.03097 -0.00033 -0.02043 77 6PY 0.01083 -0.04123 -0.01260 -0.06389 0.01604 78 6PZ 0.00759 0.00109 0.01235 0.00069 -0.02070 79 7D 0 0.01184 0.01836 -0.00120 0.00231 -0.00058 80 7D+1 0.00986 -0.00806 0.00311 0.00495 0.00192 81 7D-1 0.00433 0.00866 0.00322 0.00417 -0.00038 82 7D+2 -0.01383 0.03314 0.00001 0.03531 -0.00036 83 7D-2 -0.01823 -0.01487 0.00076 -0.07417 0.00070 84 8D 0 0.00597 0.00796 -0.00029 0.00366 -0.00032 85 8D+1 0.00304 -0.00195 0.00071 0.00226 0.00063 86 8D-1 0.00168 0.00304 0.00089 0.00167 0.00000 87 8D+2 -0.00132 0.01180 0.00012 0.00824 -0.00006 88 8D-2 -0.00684 -0.00465 0.00017 -0.02047 0.00053 89 5 Ag 1S 0.00000 0.00913 0.00000 -0.01723 -0.00001 90 2S -0.00003 0.24373 0.00008 -0.26082 0.00130 91 3S -0.00004 0.17236 0.00015 -0.29637 0.02369 92 4PX -0.00002 -0.00599 -0.00002 0.08077 -0.00111 93 4PY 0.07136 0.00001 -0.00113 0.00001 0.00000 94 4PZ -0.00929 0.00000 -0.00309 -0.00005 0.00000 95 5PX 0.00003 0.04693 0.00005 -0.21916 0.00013 96 5PY -0.15506 -0.00001 0.00395 -0.00003 -0.00002 97 5PZ 0.01919 -0.00003 0.00800 0.00013 0.00001 98 6PX -0.00002 0.03061 -0.00001 -0.11365 0.01363 99 6PY 0.05786 0.00007 -0.03678 0.00000 0.00052 100 6PZ -0.00514 -0.00002 -0.00877 0.00007 -0.00008 101 7D 0 -0.00001 -0.01352 -0.00001 0.03023 -0.00012 102 7D+1 0.00990 0.00000 0.00458 0.00006 0.00000 103 7D-1 0.00002 -0.00093 0.00000 0.00003 -0.00040 104 7D+2 0.00002 -0.03410 0.00002 -0.06071 0.00109 105 7D-2 -0.04584 -0.00001 0.00019 -0.00002 0.00000 106 8D 0 0.00000 -0.00504 0.00000 0.01200 -0.00022 107 8D+1 0.00315 0.00000 0.00114 0.00002 0.00000 108 8D-1 0.00001 -0.00069 0.00000 0.00066 0.00006 109 8D+2 0.00001 -0.00755 0.00001 -0.02025 0.00060 110 8D-2 -0.01362 0.00000 -0.00010 -0.00001 0.00000 111 6 Ag 1S 0.01276 -0.01278 -0.00007 -0.00077 -0.00010 112 2S 0.29559 -0.21292 -0.00254 0.03726 0.00079 113 3S 0.20730 -0.19804 -0.00129 -0.04859 0.01770 114 4PX -0.03636 -0.02700 0.00095 0.04807 -0.00053 115 4PY -0.00013 -0.05876 -0.00052 -0.02273 0.00078 116 4PZ -0.00503 0.00055 -0.00344 0.00117 0.00092 117 5PX 0.09420 0.05402 -0.00162 -0.10846 -0.00023 118 5PY -0.02570 0.15564 0.00282 0.03784 -0.00010 119 5PZ 0.01605 -0.00397 0.00756 0.00241 -0.00402 120 6PX 0.06687 -0.01266 -0.03087 -0.00031 -0.01951 121 6PY 0.01085 0.04127 -0.01255 0.06392 -0.01555 122 6PZ 0.00750 -0.00108 0.01238 -0.00066 0.02080 123 7D 0 -0.01186 0.01834 0.00119 0.00233 -0.00058 124 7D+1 0.00983 0.00805 0.00312 -0.00497 -0.00192 125 7D-1 -0.00431 0.00865 -0.00322 0.00408 -0.00039 126 7D+2 0.01383 0.03315 -0.00002 0.03526 -0.00036 127 7D-2 -0.01824 0.01488 0.00072 0.07420 -0.00070 128 8D 0 -0.00598 0.00795 0.00029 0.00367 -0.00032 129 8D+1 0.00303 0.00195 0.00071 -0.00225 -0.00063 130 8D-1 -0.00167 0.00303 -0.00089 0.00164 0.00000 131 8D+2 0.00132 0.01180 -0.00012 0.00823 -0.00005 132 8D-2 -0.00684 0.00466 0.00015 0.02048 -0.00053 133 7 Ag 1S -0.01184 -0.01071 -0.00008 -0.00814 0.00053 134 2S -0.28081 -0.16021 0.00056 -0.11057 0.00213 135 3S -0.21324 -0.14342 0.00168 -0.22038 -0.01336 136 4PX -0.04179 0.02968 0.00079 -0.05731 0.00005 137 4PY -0.00154 -0.06449 -0.00002 -0.02880 0.00036 138 4PZ -0.00577 0.00079 -0.00698 -0.00523 0.00367 139 5PX 0.11124 -0.06239 -0.00087 0.14853 0.00054 140 5PY 0.03247 0.16063 -0.00123 0.07886 -0.00324 141 5PZ 0.01738 -0.00015 0.01808 0.01136 -0.00746 142 6PX 0.09007 0.01366 -0.01002 0.15317 -0.01452 143 6PY -0.00750 0.06019 0.01671 0.00043 0.01454 144 6PZ 0.00853 0.00008 -0.01880 0.01416 -0.05113 145 7D 0 0.01249 0.01567 -0.00159 0.01642 -0.00071 146 7D+1 -0.00983 0.00967 0.00234 -0.00716 -0.00334 147 7D-1 -0.00473 -0.00937 -0.01168 -0.00121 -0.00125 148 7D+2 -0.01235 0.05831 -0.00036 0.00037 0.00016 149 7D-2 -0.01737 -0.02106 0.00061 -0.04055 0.00138 150 8D 0 0.00622 0.00714 -0.00042 0.00762 0.00024 151 8D+1 -0.00330 0.00253 0.00126 -0.00289 0.00093 152 8D-1 -0.00158 -0.00305 -0.00387 -0.00116 0.00013 153 8D+2 -0.00335 0.01936 -0.00013 -0.00203 -0.00026 154 8D-2 -0.00692 -0.00687 0.00026 -0.01270 0.00029 155 8 N 1S 0.00000 0.01482 0.00000 -0.01913 0.00017 156 2S 0.00000 -0.03527 -0.00001 0.04791 -0.00040 157 3S 0.00001 -0.06997 -0.00002 0.08684 -0.00133 158 4PX 0.00001 -0.06086 -0.00022 0.08126 -0.00089 159 4PY -0.00273 0.00000 -0.05492 -0.00002 0.00000 160 4PZ 0.00056 -0.00004 0.42745 0.00017 0.00000 161 5PX 0.00001 -0.05145 -0.00020 0.05894 0.00067 162 5PY 0.02762 0.00001 -0.04828 -0.00002 -0.00001 163 5PZ 0.00454 -0.00004 0.37221 0.00014 0.00000 164 9 C 1S -0.00745 -0.00160 0.00002 -0.00631 0.00010 165 2S 0.01862 0.00246 -0.00016 0.01678 -0.00035 166 3S 0.07808 0.00679 0.00044 0.06580 -0.00015 167 4PX 0.02304 0.00393 0.00015 0.01947 -0.00007 168 4PY -0.02295 0.01720 0.03651 -0.05006 0.05261 169 4PZ -0.00313 0.00118 -0.28354 -0.01095 -0.40364 170 5PX 0.02042 -0.00185 -0.00119 0.04423 -0.00103 171 5PY -0.02157 -0.00218 0.02696 -0.02738 0.05447 172 5PZ -0.00328 -0.00198 -0.20674 -0.00848 -0.41156 173 10 C 1S 0.00289 0.00244 0.00000 -0.00352 0.00004 174 2S -0.00734 -0.00592 0.00004 0.00805 -0.00007 175 3S -0.01349 -0.01855 -0.00036 0.04403 -0.00123 176 4PX -0.01390 -0.01193 0.00013 0.00579 -0.00028 177 4PY -0.00107 0.00064 0.02424 -0.00505 -0.05119 178 4PZ -0.00022 0.00184 -0.18774 0.00441 0.39766 179 5PX -0.01387 -0.01850 -0.00089 0.02052 -0.00064 180 5PY -0.00651 0.01075 0.02819 -0.01795 -0.05588 181 5PZ -0.00089 0.00323 -0.21803 0.00293 0.42934 182 11 C 1S 0.00000 0.00191 0.00000 -0.00535 0.00003 183 2S 0.00000 -0.00374 0.00000 0.01165 -0.00011 184 3S 0.00000 -0.03262 -0.00002 0.06467 0.00036 185 4PX 0.00000 -0.00271 -0.00022 0.00699 -0.00003 186 4PY -0.01119 0.00000 -0.05925 -0.00001 0.00000 187 4PZ -0.00109 -0.00002 0.45935 0.00013 0.00000 188 5PX 0.00000 0.01006 -0.00023 -0.00557 0.00027 189 5PY -0.00293 0.00000 -0.06065 -0.00001 0.00002 190 5PZ -0.00008 -0.00001 0.47846 0.00013 0.00000 191 12 C 1S -0.00289 0.00243 0.00000 -0.00352 0.00004 192 2S 0.00734 -0.00592 -0.00005 0.00805 -0.00007 193 3S 0.01348 -0.01855 0.00035 0.04404 -0.00124 194 4PX 0.01391 -0.01192 0.00005 0.00579 0.00009 195 4PY -0.00108 -0.00064 0.02424 0.00506 0.05119 196 4PZ -0.00020 -0.00184 -0.18773 -0.00451 -0.39766 197 5PX 0.01387 -0.01850 0.00108 0.02054 -0.00021 198 5PY -0.00651 -0.01076 0.02818 0.01796 0.05590 199 5PZ -0.00087 -0.00323 -0.21803 -0.00303 -0.42933 200 13 C 1S 0.00745 -0.00160 -0.00001 -0.00632 0.00010 201 2S -0.01864 0.00246 0.00015 0.01679 -0.00035 202 3S -0.07810 0.00678 -0.00048 0.06581 -0.00014 203 4PX -0.02305 0.00393 0.00010 0.01947 -0.00045 204 4PY -0.02296 -0.01720 0.03649 0.05009 -0.05261 205 4PZ -0.00316 -0.00116 -0.28355 0.01083 0.40363 206 5PX -0.02044 -0.00186 0.00137 0.04425 -0.00140 207 5PY -0.02158 0.00219 0.02695 0.02739 -0.05447 208 5PZ -0.00330 0.00200 -0.20675 0.00841 0.41155 209 14 H 1S 0.00000 -0.00050 0.00000 -0.00416 0.00003 210 2S 0.00000 0.00899 0.00001 -0.02453 0.00025 211 15 H 1S 0.00770 0.00456 -0.00001 -0.00391 -0.00002 212 2S -0.03602 0.00925 0.00029 -0.07384 0.00127 213 16 H 1S -0.00132 0.00454 0.00000 -0.00785 0.00008 214 2S -0.00894 0.01318 -0.00021 -0.03185 0.00014 215 17 H 1S 0.00132 0.00454 0.00000 -0.00786 0.00008 216 2S 0.00894 0.01318 0.00022 -0.03185 0.00014 217 18 H 1S -0.00770 0.00456 0.00002 -0.00391 -0.00002 218 2S 0.03604 0.00925 -0.00026 -0.07385 0.00126 93 (A)--V EIGENVALUES -- -0.04498 1 1 Ag 1S -0.00001 2 2S -0.00019 3 3S -0.00015 4 4PX 0.00003 5 4PY 0.01212 6 4PZ -0.05562 7 5PX -0.00007 8 5PY -0.03248 9 5PZ 0.14631 10 6PX 0.00000 11 6PY -0.00906 12 6PZ 0.10553 13 7D 0 0.00001 14 7D+1 -0.05509 15 7D-1 0.00000 16 7D+2 -0.00002 17 7D-2 0.00261 18 8D 0 0.00001 19 8D+1 -0.01539 20 8D-1 0.00000 21 8D+2 -0.00001 22 8D-2 0.00031 23 2 Ag 1S 0.00000 24 2S 0.00006 25 3S 0.00013 26 4PX -0.00006 27 4PY -0.00095 28 4PZ -0.08220 29 5PX 0.00012 30 5PY 0.00155 31 5PZ 0.21352 32 6PX 0.00006 33 6PY -0.01486 34 6PZ -0.08858 35 7D 0 0.00001 36 7D+1 -0.00093 37 7D-1 -0.00001 38 7D+2 0.00001 39 7D-2 -0.01473 40 8D 0 0.00000 41 8D+1 0.00019 42 8D-1 0.00000 43 8D+2 0.00000 44 8D-2 -0.00291 45 3 Ag 1S -0.00065 46 2S -0.00863 47 3S 0.00707 48 4PX -0.01009 49 4PY 0.00401 50 4PZ -0.06020 51 5PX 0.03104 52 5PY -0.01506 53 5PZ 0.16579 54 6PX 0.02063 55 6PY -0.02217 56 6PZ 0.13038 57 7D 0 0.00929 58 7D+1 -0.01863 59 7D-1 0.03610 60 7D+2 0.00047 61 7D-2 0.00233 62 8D 0 0.00234 63 8D+1 -0.00666 64 8D-1 0.01099 65 8D+2 0.00008 66 8D-2 0.00104 67 4 Ag 1S 0.00071 68 2S 0.00998 69 3S -0.00694 70 4PX -0.00919 71 4PY -0.00392 72 4PZ -0.05911 73 5PX 0.02782 74 5PY 0.01546 75 5PZ 0.16317 76 6PX 0.00777 77 6PY 0.01928 78 6PZ 0.09982 79 7D 0 -0.01037 80 7D+1 0.02072 81 7D-1 0.03670 82 7D+2 -0.00062 83 7D-2 0.00264 84 8D 0 -0.00242 85 8D+1 0.00611 86 8D-1 0.01099 87 8D+2 -0.00043 88 8D-2 0.00120 89 5 Ag 1S 0.00001 90 2S 0.00011 91 3S 0.00007 92 4PX -0.00002 93 4PY -0.01335 94 4PZ -0.05861 95 5PX 0.00009 96 5PY 0.03750 97 5PZ 0.15723 98 6PX 0.00006 99 6PY 0.02240 100 6PZ 0.10448 101 7D 0 -0.00004 102 7D+1 0.04317 103 7D-1 0.00000 104 7D+2 -0.00002 105 7D-2 0.00211 106 8D 0 -0.00001 107 8D+1 0.01253 108 8D-1 0.00000 109 8D+2 0.00000 110 8D-2 0.00011 111 6 Ag 1S -0.00073 112 2S -0.01023 113 3S 0.00649 114 4PX 0.00915 115 4PY -0.00397 116 4PZ -0.05910 117 5PX -0.02772 118 5PY 0.01562 119 5PZ 0.16314 120 6PX -0.00774 121 6PY 0.01936 122 6PZ 0.09980 123 7D 0 0.01036 124 7D+1 0.02074 125 7D-1 -0.03670 126 7D+2 0.00064 127 7D-2 0.00256 128 8D 0 0.00241 129 8D+1 0.00612 130 8D-1 -0.01099 131 8D+2 0.00044 132 8D-2 0.00119 133 7 Ag 1S 0.00067 134 2S 0.00885 135 3S -0.00665 136 4PX 0.01007 137 4PY 0.00405 138 4PZ -0.06019 139 5PX -0.03101 140 5PY -0.01517 141 5PZ 0.16577 142 6PX -0.02059 143 6PY -0.02224 144 6PZ 0.13036 145 7D 0 -0.00927 146 7D+1 -0.01863 147 7D-1 -0.03611 148 7D+2 -0.00050 149 7D-2 0.00225 150 8D 0 -0.00233 151 8D+1 -0.00665 152 8D-1 -0.01099 153 8D+2 -0.00009 154 8D-2 0.00102 155 8 N 1S -0.00002 156 2S 0.00004 157 3S 0.00008 158 4PX 0.00009 159 4PY 0.00947 160 4PZ -0.07298 161 5PX 0.00007 162 5PY 0.00538 163 5PZ -0.06054 164 9 C 1S 0.00089 165 2S -0.00213 166 3S -0.01083 167 4PX -0.00242 168 4PY 0.00237 169 4PZ 0.00770 170 5PX -0.00023 171 5PY -0.00035 172 5PZ 0.01898 173 10 C 1S -0.00029 174 2S 0.00070 175 3S 0.00186 176 4PX 0.00147 177 4PY -0.00206 178 4PZ 0.01973 179 5PX 0.00377 180 5PY -0.00160 181 5PZ 0.02286 182 11 C 1S 0.00000 183 2S 0.00001 184 3S 0.00006 185 4PX 0.00002 186 4PY 0.00651 187 4PZ -0.04021 188 5PX 0.00001 189 5PY 0.00472 190 5PZ -0.04708 191 12 C 1S 0.00028 192 2S -0.00069 193 3S -0.00178 194 4PX -0.00147 195 4PY -0.00206 196 4PZ 0.01977 197 5PX -0.00373 198 5PY -0.00158 199 5PZ 0.02290 200 13 C 1S -0.00089 201 2S 0.00214 202 3S 0.01086 203 4PX 0.00242 204 4PY 0.00244 205 4PZ 0.00766 206 5PX 0.00027 207 5PY -0.00032 208 5PZ 0.01894 209 14 H 1S 0.00000 210 2S -0.00002 211 15 H 1S -0.00064 212 2S 0.00465 213 16 H 1S 0.00015 214 2S 0.00215 215 17 H 1S -0.00016 216 2S -0.00219 217 18 H 1S 0.00064 218 2S -0.00471 Beta Molecular Orbital Coefficients. 83 84 85 86 87 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.28654 -0.27249 -0.25624 -0.19212 -0.18770 1 1 Ag 1S 0.00000 0.00166 -0.00306 0.00000 -0.00372 2 2S 0.00002 -0.17511 0.12848 0.00002 -0.27303 3 3S 0.00001 -0.01123 0.03641 -0.00001 -0.00912 4 4PX 0.00000 -0.02878 -0.04560 0.00000 0.05400 5 4PY 0.01752 0.00000 0.00000 -0.04246 0.00000 6 4PZ 0.00149 -0.00002 -0.00001 -0.00158 0.00002 7 5PX 0.00000 0.02650 0.03925 0.00000 -0.05544 8 5PY -0.03118 0.00000 0.00001 0.08051 0.00001 9 5PZ -0.00315 0.00002 0.00000 0.00322 -0.00003 10 6PX 0.00000 0.01607 0.02228 -0.00001 0.00460 11 6PY -0.00265 0.00002 0.00004 0.03372 0.00000 12 6PZ 0.00090 -0.00001 -0.00003 -0.00067 0.00002 13 7D 0 0.00007 -0.22241 0.03806 0.00000 -0.01332 14 7D+1 0.00059 0.00033 0.00012 -0.00328 -0.00004 15 7D-1 0.00017 -0.01181 -0.00843 -0.00002 0.00855 16 7D+2 0.00000 0.55743 0.10115 0.00005 -0.08692 17 7D-2 0.13856 -0.00001 -0.00001 -0.12499 -0.00001 18 8D 0 0.00002 -0.06396 0.00983 0.00000 0.00238 19 8D+1 0.00021 0.00010 0.00004 -0.00120 -0.00002 20 8D-1 0.00004 -0.00307 -0.00276 -0.00001 0.00226 21 8D+2 0.00000 0.15604 0.03160 0.00001 -0.03172 22 8D-2 0.03870 0.00000 0.00000 -0.03782 0.00000 23 2 Ag 1S 0.00000 0.00208 -0.00491 0.00000 -0.00039 24 2S 0.00000 -0.03207 0.33083 0.00001 -0.05046 25 3S -0.00001 0.03915 -0.08079 0.00001 -0.01251 26 4PX 0.00000 0.00576 0.00091 0.00002 -0.09342 27 4PY -0.00209 0.00000 0.00000 -0.08629 -0.00002 28 4PZ -0.00203 0.00000 0.00001 0.00029 0.00003 29 5PX 0.00000 -0.02284 -0.01167 -0.00004 0.15522 30 5PY 0.00649 -0.00001 0.00000 0.14326 0.00004 31 5PZ 0.00604 0.00000 0.00000 -0.00036 -0.00005 32 6PX -0.00001 0.06774 0.01823 -0.00001 0.00111 33 6PY 0.00069 0.00002 -0.00007 0.00205 0.00000 34 6PZ -0.00115 -0.00001 0.00003 -0.00046 -0.00001 35 7D 0 -0.00001 0.01285 0.16540 -0.00001 -0.00812 36 7D+1 -0.00415 0.00006 0.00011 0.01265 0.00005 37 7D-1 -0.00025 0.01662 0.00432 0.00002 0.01232 38 7D+2 -0.00017 -0.27719 -0.05020 0.00001 -0.00516 39 7D-2 0.51170 -0.00008 -0.00002 0.00228 0.00001 40 8D 0 0.00000 0.00079 0.04111 0.00000 -0.00043 41 8D+1 -0.00105 0.00001 0.00003 0.00335 0.00002 42 8D-1 -0.00007 0.00468 0.00134 0.00001 0.00325 43 8D+2 -0.00004 -0.06823 -0.01140 0.00000 -0.00310 44 8D-2 0.13306 -0.00002 0.00000 0.00080 0.00000 45 3 Ag 1S 0.00047 0.00057 -0.00429 0.00367 -0.00137 46 2S -0.01827 -0.05459 0.18157 0.30091 -0.19510 47 3S 0.00333 -0.03853 0.04109 0.05487 -0.04133 48 4PX -0.00068 -0.01586 -0.02043 -0.02765 -0.01772 49 4PY -0.01378 -0.00888 0.02379 0.00510 -0.02907 50 4PZ -0.00044 -0.00056 0.00287 0.00413 -0.00175 51 5PX -0.00035 0.02588 0.02808 0.04275 0.03998 52 5PY 0.02633 0.01511 -0.02345 0.02030 0.03340 53 5PZ 0.00054 0.00127 -0.00266 -0.00519 0.00148 54 6PX 0.00372 -0.02752 -0.00801 0.00399 0.03488 55 6PY 0.00613 -0.00680 -0.00850 0.01841 0.00548 56 6PZ -0.00045 0.00172 0.00331 0.00474 -0.00298 57 7D 0 -0.06001 -0.06234 0.11633 0.04368 -0.02600 58 7D+1 0.00884 0.02017 0.01782 0.01543 0.00603 59 7D-1 0.04193 0.00796 -0.01314 -0.00263 0.00943 60 7D+2 -0.24491 0.03640 0.02747 -0.06283 -0.09905 61 7D-2 -0.25972 0.24151 0.07955 0.01430 0.03833 62 8D 0 -0.01538 -0.01746 0.03330 0.00829 -0.00544 63 8D+1 0.00264 0.00562 0.00554 0.00410 0.00221 64 8D-1 0.01114 0.00221 -0.00405 -0.00017 0.00243 65 8D+2 -0.06725 0.00894 0.00794 -0.01989 -0.02930 66 8D-2 -0.06993 0.06742 0.02405 0.00426 0.01247 67 4 Ag 1S -0.00070 0.00111 -0.00427 0.00352 0.00163 68 2S 0.01530 -0.01087 0.19698 0.29125 0.16383 69 3S -0.01398 0.01308 0.05215 0.05703 0.01376 70 4PX -0.00041 0.00615 0.01653 0.02884 -0.03004 71 4PY 0.01281 -0.00639 0.02564 0.00437 0.03051 72 4PZ -0.00045 -0.00041 -0.00351 -0.00419 -0.00156 73 5PX -0.00041 -0.01401 -0.02594 -0.04593 0.05851 74 5PY -0.02198 0.00456 -0.02775 0.01853 -0.03864 75 5PZ 0.00039 0.00195 0.00388 0.00512 0.00125 76 6PX 0.00201 -0.01926 -0.00743 0.00014 0.02345 77 6PY -0.00404 0.01506 -0.00024 0.01395 -0.00322 78 6PZ -0.00080 0.00212 -0.00207 -0.00513 -0.00244 79 7D 0 0.04980 -0.00250 0.12823 0.04326 0.02189 80 7D+1 -0.00792 0.02754 0.01736 0.01576 -0.01242 81 7D-1 0.04150 -0.00966 0.01630 0.00255 0.01142 82 7D+2 0.21512 -0.04532 0.01751 -0.06462 0.09834 83 7D-2 -0.27287 -0.03336 -0.02898 -0.01240 0.06758 84 8D 0 0.01265 -0.00282 0.03607 0.00819 0.00520 85 8D+1 -0.00233 0.00674 0.00512 0.00435 -0.00403 86 8D-1 0.01098 -0.00279 0.00493 -0.00003 0.00290 87 8D+2 0.05881 -0.01306 0.00507 -0.02105 0.02826 88 8D-2 -0.07357 -0.00899 -0.00900 -0.00485 0.02162 89 5 Ag 1S 0.00000 0.00110 -0.00352 0.00000 0.00704 90 2S -0.00001 -0.04170 0.19983 -0.00005 0.37700 91 3S -0.00001 -0.02983 0.04813 0.00000 0.08896 92 4PX 0.00000 -0.01083 0.02847 0.00001 0.01775 93 4PY -0.01857 0.00000 0.00001 -0.04290 0.00000 94 4PZ 0.00183 0.00001 -0.00001 0.00202 -0.00001 95 5PX -0.00001 0.01865 -0.03115 -0.00002 0.00157 96 5PY 0.03331 0.00000 -0.00001 0.07756 0.00000 97 5PZ -0.00382 -0.00001 0.00001 -0.00387 0.00000 98 6PX 0.00000 0.01547 -0.00403 0.00000 0.01055 99 6PY 0.00817 -0.00003 0.00001 0.01773 0.00000 100 6PZ 0.00055 -0.00001 0.00001 0.00242 0.00000 101 7D 0 -0.00001 -0.05355 0.10643 0.00000 0.04155 102 7D+1 -0.00541 -0.00011 0.00009 -0.00518 0.00003 103 7D-1 -0.00008 -0.01068 0.00736 -0.00006 0.00884 104 7D+2 -0.00006 0.11342 -0.02284 -0.00005 0.01994 105 7D-2 0.13571 -0.00001 -0.00001 0.12708 0.00002 106 8D 0 0.00000 -0.01311 0.03096 0.00000 0.00623 107 8D+1 -0.00159 -0.00003 0.00003 -0.00190 0.00000 108 8D-1 -0.00002 -0.00251 0.00257 -0.00002 0.00210 109 8D+2 -0.00002 0.03022 -0.00711 -0.00002 0.00853 110 8D-2 0.03853 0.00000 0.00000 0.04013 0.00001 111 6 Ag 1S 0.00070 0.00111 -0.00427 -0.00352 0.00162 112 2S -0.01531 -0.01086 0.19698 -0.29125 0.16380 113 3S 0.01399 0.01308 0.05210 -0.05701 0.01375 114 4PX 0.00040 0.00615 0.01654 -0.02884 -0.03003 115 4PY 0.01280 0.00640 -0.02563 0.00437 -0.03052 116 4PZ -0.00045 0.00040 0.00349 -0.00416 0.00159 117 5PX 0.00043 -0.01402 -0.02595 0.04591 0.05851 118 5PY -0.02197 -0.00457 0.02774 0.01853 0.03866 119 5PZ 0.00039 -0.00193 -0.00386 0.00508 -0.00129 120 6PX -0.00201 -0.01930 -0.00741 -0.00016 0.02345 121 6PY -0.00403 -0.01508 0.00022 0.01395 0.00323 122 6PZ -0.00080 -0.00209 0.00204 -0.00513 0.00242 123 7D 0 -0.04982 -0.00242 0.12827 -0.04329 0.02187 124 7D+1 -0.00787 -0.02743 -0.01717 0.01563 0.01238 125 7D-1 -0.04121 -0.00968 0.01627 -0.00253 0.01146 126 7D+2 -0.21492 -0.04547 0.01746 0.06463 0.09841 127 7D-2 -0.27307 0.03335 0.02901 -0.01235 -0.06752 128 8D 0 -0.01266 -0.00280 0.03608 -0.00820 0.00519 129 8D+1 -0.00232 -0.00671 -0.00507 0.00432 0.00401 130 8D-1 -0.01090 -0.00279 0.00492 0.00003 0.00291 131 8D+2 -0.05876 -0.01310 0.00506 0.02106 0.02828 132 8D-2 -0.07363 0.00899 0.00901 -0.00483 -0.02161 133 7 Ag 1S -0.00047 0.00057 -0.00429 -0.00368 -0.00137 134 2S 0.01828 -0.05457 0.18159 -0.30088 -0.19519 135 3S -0.00332 -0.03853 0.04109 -0.05487 -0.04136 136 4PX 0.00068 -0.01586 -0.02042 0.02765 -0.01773 137 4PY -0.01378 0.00887 -0.02380 0.00510 0.02907 138 4PZ -0.00044 0.00055 -0.00285 0.00410 0.00175 139 5PX 0.00035 0.02588 0.02808 -0.04277 0.03998 140 5PY 0.02633 -0.01509 0.02347 0.02030 -0.03339 141 5PZ 0.00054 -0.00125 0.00264 -0.00516 -0.00150 142 6PX -0.00372 -0.02756 -0.00806 -0.00400 0.03489 143 6PY 0.00612 0.00682 0.00851 0.01841 -0.00547 144 6PZ -0.00044 -0.00171 -0.00328 0.00473 0.00295 145 7D 0 0.05999 -0.06231 0.11636 -0.04370 -0.02600 146 7D+1 0.00853 -0.02000 -0.01765 0.01533 -0.00596 147 7D-1 -0.04172 0.00780 -0.01308 0.00262 0.00943 148 7D+2 0.24505 0.03661 0.02752 0.06285 -0.09903 149 7D-2 -0.25964 -0.24143 -0.07953 0.01434 -0.03839 150 8D 0 0.01537 -0.01745 0.03331 -0.00830 -0.00544 151 8D+1 0.00256 -0.00558 -0.00549 0.00407 -0.00219 152 8D-1 -0.01109 0.00217 -0.00403 0.00017 0.00243 153 8D+2 0.06729 0.00899 0.00796 0.01989 -0.02929 154 8D-2 -0.06991 -0.06740 -0.02405 0.00427 -0.01249 155 8 N 1S 0.00000 0.03747 0.01603 0.00000 -0.02045 156 2S 0.00001 -0.08435 -0.03645 -0.00001 0.04650 157 3S 0.00001 -0.12605 -0.05444 -0.00001 0.08475 158 4PX 0.00002 -0.27165 -0.10305 -0.00002 0.10819 159 4PY 0.00424 0.00002 0.00001 -0.00361 -0.00001 160 4PZ -0.00216 -0.00013 -0.00003 0.00066 0.00005 161 5PX 0.00001 -0.14261 -0.07298 -0.00002 0.08575 162 5PY -0.00331 0.00001 0.00001 0.01136 -0.00001 163 5PZ -0.00131 -0.00007 -0.00003 0.00181 0.00004 164 9 C 1S 0.00174 -0.01323 -0.00332 -0.00342 0.00106 165 2S -0.00408 0.03306 0.00718 0.00854 -0.00204 166 3S -0.01461 0.03893 0.00390 0.03101 0.01557 167 4PX -0.00728 0.08528 0.02194 0.01169 -0.00687 168 4PY 0.00060 0.03239 0.01921 -0.00572 -0.03148 169 4PZ -0.00168 0.00445 0.00251 0.00134 -0.00404 170 5PX 0.00122 -0.01241 -0.00141 0.00877 -0.00155 171 5PY 0.00507 -0.01530 -0.00688 -0.01394 -0.00298 172 5PZ -0.00015 -0.00188 -0.00069 -0.00077 -0.00048 173 10 C 1S -0.00083 0.01096 0.00365 0.00144 -0.00352 174 2S 0.00166 -0.02638 -0.00887 -0.00326 0.00927 175 3S 0.00658 -0.06090 -0.01812 -0.00950 0.01333 176 4PX 0.00459 -0.09379 -0.02911 -0.00717 0.02127 177 4PY 0.00004 -0.00132 -0.00165 -0.00009 0.00110 178 4PZ 0.00120 0.00008 -0.00019 -0.00011 0.00046 179 5PX 0.00409 -0.03449 -0.01530 -0.00256 0.01544 180 5PY -0.00161 0.01402 0.00509 0.00064 -0.00845 181 5PZ 0.00022 0.00189 0.00060 0.00029 -0.00086 182 11 C 1S 0.00000 -0.00118 0.00058 0.00000 -0.00231 183 2S 0.00000 0.00280 -0.00149 0.00000 0.00500 184 3S 0.00000 -0.01763 -0.01309 -0.00001 0.02983 185 4PX 0.00000 0.02412 0.00357 0.00000 0.00369 186 4PY 0.00174 0.00000 0.00000 -0.00407 0.00000 187 4PZ 0.00294 0.00002 -0.00001 -0.00258 0.00000 188 5PX 0.00000 0.01586 0.01006 0.00000 -0.00746 189 5PY -0.00071 0.00000 0.00000 -0.00526 0.00000 190 5PZ 0.00104 0.00001 0.00000 -0.00201 0.00000 191 12 C 1S 0.00083 0.01096 0.00364 -0.00144 -0.00352 192 2S -0.00166 -0.02638 -0.00887 0.00326 0.00927 193 3S -0.00658 -0.06090 -0.01812 0.00949 0.01333 194 4PX -0.00458 -0.09379 -0.02911 0.00717 0.02127 195 4PY 0.00004 0.00133 0.00166 -0.00010 -0.00110 196 4PZ 0.00118 -0.00017 0.00015 -0.00010 -0.00044 197 5PX -0.00409 -0.03448 -0.01531 0.00256 0.01544 198 5PY -0.00161 -0.01402 -0.00509 0.00063 0.00846 199 5PZ 0.00021 -0.00192 -0.00062 0.00030 0.00088 200 13 C 1S -0.00174 -0.01323 -0.00332 0.00342 0.00106 201 2S 0.00407 0.03306 0.00717 -0.00854 -0.00204 202 3S 0.01460 0.03894 0.00390 -0.03102 0.01557 203 4PX 0.00727 0.08528 0.02194 -0.01169 -0.00687 204 4PY 0.00060 -0.03239 -0.01922 -0.00573 0.03149 205 4PZ -0.00168 -0.00439 -0.00246 0.00133 0.00403 206 5PX -0.00122 -0.01240 -0.00142 -0.00878 -0.00154 207 5PY 0.00506 0.01530 0.00688 -0.01394 0.00298 208 5PZ -0.00015 0.00186 0.00070 -0.00078 0.00047 209 14 H 1S 0.00000 -0.02291 -0.00564 0.00000 0.00143 210 2S 0.00000 -0.02088 -0.00049 0.00000 -0.00625 211 15 H 1S -0.00263 0.04203 0.01129 0.00445 -0.00752 212 2S 0.00392 0.04689 0.01758 -0.01367 -0.02743 213 16 H 1S -0.00048 0.02104 0.00803 -0.00003 -0.00797 214 2S -0.00096 0.03578 0.01304 0.00059 -0.01664 215 17 H 1S 0.00048 0.02104 0.00803 0.00003 -0.00797 216 2S 0.00096 0.03578 0.01305 -0.00058 -0.01664 217 18 H 1S 0.00263 0.04203 0.01129 -0.00444 -0.00752 218 2S -0.00393 0.04689 0.01758 0.01369 -0.02743 88 89 90 91 92 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.09225 -0.08498 -0.07419 -0.06265 -0.05544 1 1 Ag 1S 0.00000 0.00836 0.00000 -0.00763 0.00005 2 2S -0.00003 0.25013 0.00002 -0.15548 0.00259 3 3S 0.00001 0.08296 -0.00005 -0.06930 -0.00116 4 4PX 0.00001 -0.02923 0.00001 -0.01477 0.00033 5 4PY -0.06791 -0.00001 0.00383 -0.00001 0.00000 6 4PZ -0.00867 -0.00001 -0.02669 0.00002 0.00000 7 5PX -0.00002 0.03485 -0.00005 0.04468 0.00102 8 5PY 0.15373 0.00002 -0.01203 0.00002 0.00002 9 5PZ 0.01872 0.00002 0.08225 -0.00006 0.00001 10 6PX 0.00001 -0.02344 -0.00003 0.02873 0.00711 11 6PY -0.04764 -0.00004 0.00518 -0.00003 -0.00052 12 6PZ -0.00343 0.00000 0.01574 0.00005 -0.00010 13 7D 0 0.00000 -0.02558 0.00004 0.03345 -0.00630 14 7D+1 -0.00901 0.00003 0.06065 -0.00003 0.00000 15 7D-1 -0.00004 -0.00348 -0.00001 0.00679 -0.02527 16 7D+2 0.00001 0.02436 -0.00001 -0.13670 -0.00071 17 7D-2 -0.03964 -0.00001 -0.00801 -0.00002 0.00001 18 8D 0 0.00000 -0.00900 0.00001 0.01196 -0.00054 19 8D+1 -0.00258 0.00001 0.01559 -0.00001 0.00000 20 8D-1 -0.00001 -0.00057 0.00000 0.00128 -0.00031 21 8D+2 0.00000 0.01097 0.00000 -0.03791 -0.00001 22 8D-2 -0.01014 0.00000 -0.00231 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00553 0.00000 0.01730 -0.00024 24 2S -0.00001 0.15754 -0.00004 0.35542 -0.00861 25 3S -0.00001 0.05443 -0.00002 0.04258 -0.00921 26 4PX 0.00000 0.01970 0.00000 -0.02781 0.00083 27 4PY 0.00060 0.00000 0.00025 0.00000 0.00000 28 4PZ -0.01111 0.00001 -0.00829 0.00000 0.00000 29 5PX 0.00001 -0.03203 0.00000 0.06297 -0.00526 30 5PY 0.00369 0.00001 -0.00046 0.00001 0.00000 31 5PZ 0.02650 -0.00001 0.01591 0.00003 0.00001 32 6PX 0.00002 0.00527 -0.00020 -0.12740 0.01347 33 6PY 0.01052 0.00000 0.03115 0.00003 -0.00014 34 6PZ 0.00237 -0.00002 0.02476 0.00001 0.00000 35 7D 0 0.00000 -0.00498 0.00000 -0.02816 0.00031 36 7D+1 -0.00089 0.00003 0.01214 -0.00004 0.00000 37 7D-1 -0.00006 -0.00275 0.00000 0.00479 -0.00311 38 7D+2 -0.00003 -0.14800 0.00000 0.05841 -0.00031 39 7D-2 0.15159 -0.00003 -0.00320 0.00002 0.00000 40 8D 0 0.00000 -0.00323 0.00000 -0.01098 0.00055 41 8D+1 -0.00023 0.00001 0.00291 -0.00001 0.00000 42 8D-1 -0.00002 -0.00062 0.00000 0.00085 -0.00097 43 8D+2 -0.00001 -0.04355 0.00000 0.01593 -0.00035 44 8D-2 0.04664 -0.00001 -0.00076 0.00001 0.00000 45 3 Ag 1S 0.01087 -0.00953 0.00006 -0.00720 0.00058 46 2S 0.27685 -0.15271 -0.00098 -0.12273 0.00325 47 3S 0.19509 -0.13834 -0.00242 -0.19588 -0.01186 48 4PX 0.04005 0.03567 -0.00093 -0.05045 0.00038 49 4PY -0.00225 0.06241 -0.00006 0.03025 -0.00065 50 4PZ -0.00585 -0.00129 -0.00645 0.00393 -0.00338 51 5PX -0.09118 -0.07935 0.00100 0.11954 -0.00011 52 5PY 0.03540 -0.14989 -0.00111 -0.08451 0.00414 53 5PZ 0.01554 0.00187 0.01601 -0.00722 0.00593 54 6PX -0.10712 -0.00895 0.01166 0.15061 -0.01652 55 6PY 0.00895 -0.06603 0.01751 -0.01263 -0.01476 56 6PZ 0.01128 0.00085 -0.01961 -0.01544 0.05109 57 7D 0 -0.01450 0.01425 0.00169 0.01610 -0.00076 58 7D+1 -0.01111 -0.01013 0.00197 0.00714 0.00296 59 7D-1 0.00486 -0.00994 0.01143 -0.00200 -0.00117 60 7D+2 0.01667 0.06050 0.00021 -0.00138 0.00013 61 7D-2 -0.01644 0.02025 0.00067 0.04888 -0.00185 62 8D 0 -0.00598 0.00677 0.00041 0.00629 0.00018 63 8D+1 -0.00341 -0.00262 0.00146 0.00244 -0.00079 64 8D-1 0.00170 -0.00280 0.00389 -0.00115 0.00014 65 8D+2 0.00330 0.01939 0.00012 -0.00056 -0.00025 66 8D-2 -0.00723 0.00446 0.00028 0.01414 -0.00043 67 4 Ag 1S -0.01156 -0.01126 0.00008 -0.00119 -0.00009 68 2S -0.29070 -0.21251 0.00337 0.01752 0.00091 69 3S -0.19093 -0.17960 0.00232 -0.06441 0.01833 70 4PX 0.03530 -0.03234 -0.00087 0.04234 -0.00077 71 4PY 0.00055 0.05451 -0.00050 0.03018 -0.00109 72 4PZ -0.00517 0.00026 -0.00314 -0.00134 -0.00086 73 5PX -0.07733 0.06918 0.00115 -0.09210 0.00029 74 5PY -0.02985 -0.14281 0.00262 -0.05777 0.00065 75 5PZ 0.01449 0.00150 0.00653 -0.00143 0.00392 76 6PX -0.08057 -0.01102 0.03181 0.01447 -0.02077 77 6PY -0.00366 -0.03851 -0.01331 -0.08073 0.01692 78 6PZ 0.01044 0.00185 0.01196 0.00181 -0.02058 79 7D 0 0.01361 0.01623 -0.00121 0.00424 -0.00061 80 7D+1 0.01102 -0.00826 0.00309 0.00457 0.00180 81 7D-1 0.00442 0.00867 0.00309 0.00514 -0.00042 82 7D+2 -0.01781 0.03052 0.00005 0.03885 -0.00073 83 7D-2 -0.01745 -0.01453 0.00079 -0.07495 0.00137 84 8D 0 0.00586 0.00730 -0.00028 0.00329 -0.00033 85 8D+1 0.00324 -0.00203 0.00058 0.00178 0.00056 86 8D-1 0.00178 0.00267 0.00087 0.00181 -0.00002 87 8D+2 -0.00171 0.01040 0.00008 0.01140 -0.00020 88 8D-2 -0.00721 -0.00279 0.00017 -0.02008 0.00068 89 5 Ag 1S 0.00000 0.01038 0.00000 -0.01628 0.00012 90 2S -0.00003 0.25287 0.00005 -0.23647 0.00300 91 3S -0.00004 0.17409 0.00012 -0.32414 0.02628 92 4PX -0.00001 -0.01261 -0.00001 0.08434 -0.00183 93 4PY 0.07001 0.00000 -0.00119 0.00001 0.00000 94 4PZ -0.00938 0.00001 -0.00287 -0.00005 0.00000 95 5PX 0.00003 0.06183 0.00002 -0.22434 0.00210 96 5PY -0.15820 -0.00001 0.00395 -0.00002 -0.00002 97 5PZ 0.02009 -0.00004 0.00748 0.00013 0.00001 98 6PX -0.00002 0.04129 -0.00002 -0.12742 0.01495 99 6PY 0.04431 0.00005 -0.03789 0.00000 0.00052 100 6PZ -0.00422 -0.00002 -0.00932 0.00008 -0.00008 101 7D 0 -0.00001 -0.01656 -0.00001 0.03080 -0.00038 102 7D+1 0.00960 -0.00001 0.00438 0.00006 0.00000 103 7D-1 0.00002 -0.00060 0.00000 0.00089 -0.00038 104 7D+2 0.00002 -0.02650 0.00001 -0.05841 0.00150 105 7D-2 -0.04159 -0.00001 0.00040 -0.00002 0.00000 106 8D 0 0.00000 -0.00585 0.00000 0.01113 -0.00029 107 8D+1 0.00302 0.00000 0.00108 0.00002 0.00000 108 8D-1 0.00001 -0.00035 0.00000 0.00040 0.00007 109 8D+2 0.00001 -0.00415 0.00000 -0.02077 0.00076 110 8D-2 -0.01262 0.00000 -0.00002 -0.00001 0.00000 111 6 Ag 1S 0.01156 -0.01126 -0.00008 -0.00119 -0.00009 112 2S 0.29073 -0.21245 -0.00338 0.01751 0.00090 113 3S 0.19092 -0.17952 -0.00232 -0.06438 0.01811 114 4PX -0.03529 -0.03233 0.00085 0.04236 -0.00077 115 4PY 0.00055 -0.05452 -0.00049 -0.03016 0.00109 116 4PZ -0.00514 -0.00023 -0.00314 0.00128 0.00085 117 5PX 0.07732 0.06916 -0.00112 -0.09214 0.00028 118 5PY -0.02985 0.14282 0.00261 0.05773 -0.00068 119 5PZ 0.01443 -0.00157 0.00653 0.00157 -0.00391 120 6PX 0.08059 -0.01096 -0.03171 0.01446 -0.01985 121 6PY -0.00364 0.03854 -0.01325 0.08077 -0.01643 122 6PZ 0.01034 -0.00184 0.01199 -0.00177 0.02067 123 7D 0 -0.01363 0.01621 0.00120 0.00426 -0.00061 124 7D+1 0.01098 0.00825 0.00309 -0.00459 -0.00179 125 7D-1 -0.00440 0.00866 -0.00310 0.00504 -0.00042 126 7D+2 0.01782 0.03053 -0.00006 0.03879 -0.00073 127 7D-2 -0.01744 0.01454 0.00077 0.07499 -0.00137 128 8D 0 -0.00586 0.00730 0.00028 0.00329 -0.00033 129 8D+1 0.00323 0.00203 0.00058 -0.00178 -0.00056 130 8D-1 -0.00177 0.00267 -0.00087 0.00178 -0.00001 131 8D+2 0.00171 0.01040 -0.00008 0.01138 -0.00019 132 8D-2 -0.00721 0.00280 0.00016 0.02009 -0.00068 133 7 Ag 1S -0.01087 -0.00953 -0.00006 -0.00720 0.00057 134 2S -0.27679 -0.15278 0.00103 -0.12271 0.00325 135 3S -0.19503 -0.13841 0.00247 -0.19584 -0.01195 136 4PX -0.04006 0.03568 0.00095 -0.05045 0.00039 137 4PY -0.00226 -0.06241 -0.00006 -0.03026 0.00065 138 4PZ -0.00583 0.00127 -0.00645 -0.00391 0.00337 139 5PX 0.09119 -0.07938 -0.00105 0.11952 -0.00013 140 5PY 0.03541 0.14990 -0.00112 0.08454 -0.00412 141 5PZ 0.01548 -0.00185 0.01601 0.00718 -0.00591 142 6PX 0.10714 -0.00891 -0.01160 0.15069 -0.01556 143 6PY 0.00896 0.06600 0.01743 0.01264 0.01425 144 6PZ 0.01127 -0.00084 -0.01959 0.01534 -0.05096 145 7D 0 0.01452 0.01424 -0.00169 0.01610 -0.00076 146 7D+1 -0.01104 0.01009 0.00198 -0.00713 -0.00296 147 7D-1 -0.00488 -0.00988 -0.01143 -0.00198 -0.00117 148 7D+2 -0.01667 0.06052 -0.00021 -0.00136 0.00013 149 7D-2 -0.01645 -0.02022 0.00068 -0.04889 0.00185 150 8D 0 0.00599 0.00677 -0.00041 0.00630 0.00018 151 8D+1 -0.00339 0.00260 0.00146 -0.00243 0.00079 152 8D-1 -0.00170 -0.00278 -0.00389 -0.00114 0.00014 153 8D+2 -0.00330 0.01940 -0.00012 -0.00055 -0.00025 154 8D-2 -0.00723 -0.00445 0.00029 -0.01414 0.00043 155 8 N 1S 0.00000 0.01661 0.00000 -0.01891 0.00033 156 2S 0.00000 -0.03942 -0.00001 0.04768 -0.00080 157 3S 0.00001 -0.08065 -0.00001 0.08513 -0.00196 158 4PX 0.00000 -0.06838 -0.00021 0.07911 -0.00152 159 4PY -0.00256 0.00000 -0.05495 -0.00002 0.00000 160 4PZ 0.00137 -0.00004 0.42772 0.00011 0.00000 161 5PX 0.00000 -0.05379 -0.00019 0.05810 0.00013 162 5PY 0.02910 0.00001 -0.04847 -0.00002 -0.00001 163 5PZ 0.00546 -0.00004 0.37274 0.00009 0.00000 164 9 C 1S -0.00798 -0.00115 0.00004 -0.00634 0.00016 165 2S 0.01974 0.00110 -0.00023 0.01711 -0.00049 166 3S 0.08782 0.00358 0.00011 0.06461 -0.00074 167 4PX 0.02369 0.00243 0.00008 0.01949 -0.00023 168 4PY -0.02486 0.02161 0.03659 -0.04896 0.05298 169 4PZ -0.00402 0.00173 -0.28346 -0.01417 -0.40334 170 5PX 0.02073 -0.00540 -0.00127 0.04783 -0.00148 171 5PY -0.02711 0.00296 0.02717 -0.02649 0.05472 172 5PZ -0.00440 -0.00136 -0.20718 -0.01197 -0.41225 173 10 C 1S 0.00298 0.00275 -0.00001 -0.00360 0.00008 174 2S -0.00750 -0.00665 0.00007 0.00796 -0.00014 175 3S -0.01546 -0.02257 -0.00033 0.04818 -0.00167 176 4PX -0.01437 -0.01260 0.00017 0.00553 -0.00032 177 4PY -0.00199 0.00097 0.02426 -0.00580 -0.05113 178 4PZ -0.00068 0.00185 -0.18784 0.00770 0.39753 179 5PX -0.01695 -0.02031 -0.00080 0.02253 -0.00087 180 5PY -0.00548 0.01071 0.02814 -0.01786 -0.05573 181 5PZ -0.00115 0.00321 -0.21796 0.00667 0.42959 182 11 C 1S 0.00000 0.00236 0.00000 -0.00533 0.00007 183 2S 0.00000 -0.00480 0.00000 0.01170 -0.00020 184 3S 0.00000 -0.03624 -0.00001 0.06456 -0.00026 185 4PX 0.00000 -0.00335 -0.00022 0.00662 -0.00008 186 4PY -0.01170 0.00000 -0.05924 -0.00001 0.00000 187 4PZ -0.00020 -0.00001 0.45962 0.00007 0.00000 188 5PX 0.00000 0.01020 -0.00023 -0.00752 0.00035 189 5PY -0.00265 0.00000 -0.06070 0.00000 0.00002 190 5PZ 0.00091 -0.00001 0.47863 0.00007 0.00000 191 12 C 1S -0.00298 0.00275 0.00001 -0.00360 0.00008 192 2S 0.00750 -0.00665 -0.00007 0.00796 -0.00014 193 3S 0.01545 -0.02258 0.00033 0.04819 -0.00168 194 4PX 0.01438 -0.01260 0.00000 0.00553 0.00005 195 4PY -0.00199 -0.00097 0.02426 0.00581 0.05113 196 4PZ -0.00067 -0.00186 -0.18783 -0.00776 -0.39753 197 5PX 0.01695 -0.02031 0.00100 0.02255 -0.00044 198 5PY -0.00549 -0.01072 0.02813 0.01788 0.05575 199 5PZ -0.00114 -0.00322 -0.21795 -0.00672 -0.42959 200 13 C 1S 0.00799 -0.00115 -0.00004 -0.00635 0.00016 201 2S -0.01975 0.00109 0.00022 0.01712 -0.00048 202 3S -0.08783 0.00359 -0.00014 0.06462 -0.00073 203 4PX -0.02371 0.00242 0.00018 0.01949 -0.00061 204 4PY -0.02487 -0.02161 0.03657 0.04898 -0.05298 205 4PZ -0.00404 -0.00171 -0.28347 0.01412 0.40333 206 5PX -0.02075 -0.00542 0.00146 0.04784 -0.00185 207 5PY -0.02712 -0.00294 0.02717 0.02650 -0.05471 208 5PZ -0.00442 0.00137 -0.20718 0.01195 0.41224 209 14 H 1S 0.00000 -0.00017 0.00000 -0.00416 0.00007 210 2S 0.00000 0.01047 0.00000 -0.02580 0.00048 211 15 H 1S 0.00749 0.00484 -0.00003 -0.00371 0.00002 212 2S -0.04221 0.01587 0.00048 -0.07432 0.00187 213 16 H 1S -0.00135 0.00524 0.00001 -0.00780 0.00014 214 2S -0.00960 0.01524 -0.00019 -0.03182 0.00041 215 17 H 1S 0.00135 0.00524 -0.00001 -0.00780 0.00014 216 2S 0.00960 0.01524 0.00020 -0.03182 0.00041 217 18 H 1S -0.00749 0.00484 0.00003 -0.00371 0.00001 218 2S 0.04222 0.01586 -0.00047 -0.07433 0.00186 93 (A)--V EIGENVALUES -- -0.04337 1 1 Ag 1S 0.00000 2 2S -0.00013 3 3S -0.00008 4 4PX 0.00002 5 4PY 0.01234 6 4PZ -0.05576 7 5PX -0.00006 8 5PY -0.03219 9 5PZ 0.14666 10 6PX 0.00000 11 6PY 0.01122 12 6PZ 0.10739 13 7D 0 0.00000 14 7D+1 -0.05492 15 7D-1 0.00000 16 7D+2 -0.00001 17 7D-2 0.00318 18 8D 0 0.00000 19 8D+1 -0.01510 20 8D-1 0.00000 21 8D+2 0.00000 22 8D-2 0.00045 23 2 Ag 1S 0.00000 24 2S 0.00003 25 3S 0.00012 26 4PX -0.00005 27 4PY -0.00089 28 4PZ -0.08358 29 5PX 0.00011 30 5PY 0.00179 31 5PZ 0.22219 32 6PX 0.00007 33 6PY -0.01688 34 6PZ -0.07832 35 7D 0 0.00001 36 7D+1 -0.00088 37 7D-1 0.00000 38 7D+2 0.00000 39 7D-2 -0.01586 40 8D 0 0.00000 41 8D+1 0.00012 42 8D-1 0.00000 43 8D+2 0.00000 44 8D-2 -0.00352 45 3 Ag 1S -0.00067 46 2S -0.01057 47 3S -0.00045 48 4PX -0.00995 49 4PY 0.00384 50 4PZ -0.05877 51 5PX 0.02830 52 5PY -0.01299 53 5PZ 0.15642 54 6PX 0.03746 55 6PY -0.01213 56 6PZ 0.13062 57 7D 0 0.01033 58 7D+1 -0.02180 59 7D-1 0.03685 60 7D+2 -0.00020 61 7D-2 0.00274 62 8D 0 0.00220 63 8D+1 -0.00488 64 8D-1 0.01136 65 8D+2 0.00038 66 8D-2 0.00106 67 4 Ag 1S 0.00073 68 2S 0.01190 69 3S 0.00170 70 4PX -0.00919 71 4PY -0.00372 72 4PZ -0.05760 73 5PX 0.02553 74 5PY 0.01335 75 5PZ 0.15323 76 6PX 0.02363 77 6PY 0.00879 78 6PZ 0.10034 79 7D 0 -0.01131 80 7D+1 0.02339 81 7D-1 0.03736 82 7D+2 -0.00002 83 7D-2 0.00302 84 8D 0 -0.00235 85 8D+1 0.00455 86 8D-1 0.01146 87 8D+2 -0.00067 88 8D-2 0.00121 89 5 Ag 1S 0.00001 90 2S 0.00009 91 3S 0.00005 92 4PX -0.00003 93 4PY -0.01370 94 4PZ -0.05892 95 5PX 0.00011 96 5PY 0.03747 97 5PZ 0.15906 98 6PX 0.00009 99 6PY 0.00360 100 6PZ 0.10696 101 7D 0 -0.00004 102 7D+1 0.04313 103 7D-1 0.00000 104 7D+2 -0.00001 105 7D-2 0.00263 106 8D 0 -0.00001 107 8D+1 0.01238 108 8D-1 0.00000 109 8D+2 0.00000 110 8D-2 0.00034 111 6 Ag 1S -0.00074 112 2S -0.01210 113 3S -0.00203 114 4PX 0.00913 115 4PY -0.00375 116 4PZ -0.05760 117 5PX -0.02539 118 5PY 0.01344 119 5PZ 0.15322 120 6PX -0.02357 121 6PY 0.00883 122 6PZ 0.10035 123 7D 0 0.01129 124 7D+1 0.02342 125 7D-1 -0.03736 126 7D+2 0.00003 127 7D-2 0.00295 128 8D 0 0.00235 129 8D+1 0.00455 130 8D-1 -0.01146 131 8D+2 0.00068 132 8D-2 0.00120 133 7 Ag 1S 0.00068 134 2S 0.01076 135 3S 0.00077 136 4PX 0.00993 137 4PY 0.00386 138 4PZ -0.05877 139 5PX -0.02826 140 5PY -0.01304 141 5PZ 0.15642 142 6PX -0.03742 143 6PY -0.01218 144 6PZ 0.13062 145 7D 0 -0.01029 146 7D+1 -0.02180 147 7D-1 -0.03686 148 7D+2 0.00018 149 7D-2 0.00268 150 8D 0 -0.00219 151 8D+1 -0.00487 152 8D-1 -0.01136 153 8D+2 -0.00039 154 8D-2 0.00105 155 8 N 1S -0.00001 156 2S 0.00003 157 3S 0.00006 158 4PX 0.00008 159 4PY 0.00922 160 4PZ -0.07100 161 5PX 0.00006 162 5PY 0.00470 163 5PZ -0.05859 164 9 C 1S 0.00091 165 2S -0.00221 166 3S -0.01130 167 4PX -0.00249 168 4PY 0.00266 169 4PZ 0.00608 170 5PX -0.00039 171 5PY -0.00019 172 5PZ 0.01811 173 10 C 1S -0.00029 174 2S 0.00075 175 3S 0.00151 176 4PX 0.00149 177 4PY -0.00191 178 4PZ 0.01871 179 5PX 0.00419 180 5PY -0.00177 181 5PZ 0.02167 182 11 C 1S 0.00000 183 2S 0.00001 184 3S 0.00004 185 4PX 0.00002 186 4PY 0.00622 187 4PZ -0.03790 188 5PX 0.00001 189 5PY 0.00377 190 5PZ -0.04471 191 12 C 1S 0.00029 192 2S -0.00074 193 3S -0.00143 194 4PX -0.00150 195 4PY -0.00191 196 4PZ 0.01874 197 5PX -0.00416 198 5PY -0.00176 199 5PZ 0.02170 200 13 C 1S -0.00091 201 2S 0.00223 202 3S 0.01133 203 4PX 0.00250 204 4PY 0.00272 205 4PZ 0.00605 206 5PX 0.00043 207 5PY -0.00016 208 5PZ 0.01808 209 14 H 1S 0.00000 210 2S -0.00002 211 15 H 1S -0.00066 212 2S 0.00482 213 16 H 1S 0.00015 214 2S 0.00218 215 17 H 1S -0.00016 216 2S -0.00221 217 18 H 1S 0.00065 218 2S -0.00488 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98550 2 2S -0.01531 0.15708 3 3S 0.00417 0.01300 0.05317 4 4PX -0.00141 -0.01316 -0.01483 1.00973 5 4PY 0.00000 0.00000 0.00000 0.00000 1.00626 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00076 7 5PX -0.00372 0.01683 0.01440 -0.01550 0.00000 8 5PY 0.00000 -0.00001 0.00000 0.00000 -0.01934 9 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00225 10 6PX 0.00050 -0.00755 0.00851 -0.00366 0.00000 11 6PY 0.00000 0.00000 0.00001 0.00000 0.00427 12 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00060 13 7D 0 -0.00135 0.04322 0.12698 0.00577 0.00000 14 7D+1 0.00000 -0.00004 -0.00008 -0.00001 0.00055 15 7D-1 0.00034 -0.00265 -0.01793 0.00043 0.00000 16 7D+2 -0.00115 -0.03422 -0.01145 -0.01609 0.00000 17 7D-2 0.00000 0.00001 0.00002 0.00000 0.00445 18 8D 0 0.00328 0.00947 0.03335 0.00313 0.00000 19 8D+1 0.00000 -0.00001 -0.00002 0.00000 0.00008 20 8D-1 -0.00020 -0.00045 -0.00481 -0.00005 0.00000 21 8D+2 -0.00269 -0.00874 -0.00321 -0.00490 0.00000 22 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00019 23 2 Ag 1S 0.00153 0.00071 -0.00161 -0.00006 0.00000 24 2S 0.00068 0.06585 -0.00149 -0.01838 0.00000 25 3S -0.00151 -0.02577 -0.01991 0.00693 0.00000 26 4PX -0.00023 0.02257 -0.01352 -0.00374 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00299 28 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00068 29 5PX -0.00709 -0.03464 0.00900 0.00466 0.00000 30 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00682 31 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00153 32 6PX -0.00279 -0.01474 0.00731 -0.01156 0.00000 33 6PY 0.00001 -0.00001 0.00000 0.00000 -0.00364 34 6PZ 0.00000 0.00001 0.00000 0.00000 0.00018 35 7D 0 0.00036 -0.00994 -0.02292 0.00781 0.00000 36 7D+1 0.00000 -0.00001 0.00007 0.00000 -0.00003 37 7D-1 -0.00005 -0.00227 -0.00055 0.00033 0.00000 38 7D+2 0.00034 0.05069 0.03771 -0.02001 0.00000 39 7D-2 0.00000 0.00001 0.00001 0.00000 0.00262 40 8D 0 -0.00123 -0.00303 -0.00553 0.00171 0.00000 41 8D+1 0.00000 0.00000 0.00002 0.00000 0.00004 42 8D-1 0.00014 -0.00068 -0.00008 0.00011 0.00000 43 8D+2 0.00308 0.01281 0.01020 -0.00354 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00017 45 3 Ag 1S 0.00054 0.00139 -0.00206 -0.00018 -0.00116 46 2S 0.00081 0.09709 -0.00473 -0.01797 -0.03314 47 3S -0.00163 0.03146 -0.01671 -0.00343 -0.01312 48 4PX 0.00026 0.00505 -0.00317 0.00018 -0.00078 49 4PY 0.00036 0.01222 -0.00157 -0.00154 0.00084 50 4PZ 0.00000 0.00076 -0.00010 -0.00011 0.00033 51 5PX -0.00326 -0.01622 0.00496 -0.00031 0.00289 52 5PY -0.00256 -0.01433 0.00493 0.00013 -0.00670 53 5PZ 0.00000 -0.00005 0.00080 -0.00007 -0.00123 54 6PX 0.00118 0.00214 0.00405 0.00284 0.00911 55 6PY 0.00157 0.00083 0.00578 0.00037 0.00088 56 6PZ -0.00001 0.00064 0.00045 -0.00038 -0.00101 57 7D 0 0.00007 -0.01142 -0.04619 0.00456 0.00924 58 7D+1 -0.00003 0.00277 0.01203 -0.00051 -0.00155 59 7D-1 -0.00009 0.00207 0.00669 -0.00126 -0.00221 60 7D+2 0.00110 -0.00626 -0.02911 0.00919 0.00487 61 7D-2 -0.00006 0.02677 0.07233 -0.00490 -0.01772 62 8D 0 -0.00097 -0.00367 -0.01238 0.00087 0.00192 63 8D+1 0.00020 0.00062 0.00363 -0.00005 -0.00017 64 8D-1 0.00017 0.00046 0.00183 -0.00021 -0.00045 65 8D+2 -0.00081 -0.00066 -0.00814 0.00143 0.00064 66 8D-2 0.00173 0.00726 0.02006 -0.00076 -0.00278 67 4 Ag 1S 0.00135 -0.00016 0.00128 0.00055 0.00076 68 2S -0.00016 -0.01669 0.00663 0.00095 0.00752 69 3S 0.00166 -0.00816 0.00380 0.00176 0.01274 70 4PX -0.00017 0.00918 -0.00488 -0.00189 -0.00362 71 4PY -0.00028 -0.00335 -0.00064 0.00011 0.00025 72 4PZ 0.00001 -0.00029 0.00016 0.00009 0.00053 73 5PX -0.00191 -0.01895 0.00177 0.00280 0.00666 74 5PY -0.00065 0.00651 0.00090 -0.00086 0.00007 75 5PZ 0.00027 0.00060 0.00028 0.00001 -0.00112 76 6PX 0.00039 -0.00070 -0.00097 0.00223 0.00651 77 6PY -0.00097 -0.00347 -0.00269 -0.00102 -0.00279 78 6PZ 0.00007 -0.00062 -0.00038 0.00003 -0.00059 79 7D 0 -0.00055 0.00366 0.01977 -0.00066 -0.00126 80 7D+1 0.00000 0.00312 -0.01784 -0.00038 -0.00115 81 7D-1 -0.00026 -0.00122 0.00363 0.00001 0.00008 82 7D+2 -0.00029 -0.01101 -0.00387 0.00032 0.00304 83 7D-2 -0.00049 -0.00790 0.00746 0.00058 -0.00112 84 8D 0 -0.00049 0.00176 0.00556 -0.00044 -0.00054 85 8D+1 -0.00016 0.00114 -0.00522 -0.00028 -0.00040 86 8D-1 -0.00013 -0.00010 0.00116 -0.00007 -0.00005 87 8D+2 0.00008 -0.00349 -0.00121 0.00027 0.00100 88 8D-2 0.00030 -0.00355 0.00173 0.00061 0.00018 89 5 Ag 1S 0.00084 -0.00174 0.00519 0.00059 0.00000 90 2S -0.00095 -0.06078 0.01230 0.00858 0.00000 91 3S 0.00031 -0.00152 -0.00033 0.00565 0.00000 92 4PX 0.00014 0.00201 -0.00076 -0.00111 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00320 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00055 95 5PX -0.00056 -0.00817 -0.00221 0.00218 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00778 97 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 98 6PX -0.00045 -0.00895 0.00030 -0.00038 0.00000 99 6PY 0.00000 0.00000 0.00000 0.00000 -0.00685 100 6PZ 0.00000 0.00001 0.00000 0.00000 0.00073 101 7D 0 -0.00086 0.00266 0.01836 -0.00151 0.00000 102 7D+1 0.00000 0.00001 -0.00004 0.00000 -0.00048 103 7D-1 -0.00022 -0.00212 -0.00203 0.00023 0.00000 104 7D+2 -0.00017 -0.01805 0.00640 0.00391 0.00000 105 7D-2 0.00000 -0.00001 -0.00001 0.00000 0.00042 106 8D 0 -0.00005 0.00212 0.00504 -0.00047 0.00000 107 8D+1 0.00000 0.00001 -0.00001 0.00000 -0.00011 108 8D-1 -0.00011 -0.00036 -0.00074 0.00000 0.00000 109 8D+2 -0.00048 -0.00543 0.00211 0.00079 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00015 111 6 Ag 1S 0.00135 -0.00016 0.00129 0.00055 -0.00076 112 2S -0.00017 -0.01672 0.00663 0.00095 -0.00753 113 3S 0.00166 -0.00818 0.00381 0.00177 -0.01274 114 4PX -0.00017 0.00918 -0.00488 -0.00190 0.00362 115 4PY 0.00028 0.00335 0.00065 -0.00011 0.00025 116 4PZ -0.00001 0.00029 -0.00016 -0.00009 0.00053 117 5PX -0.00192 -0.01895 0.00177 0.00280 -0.00666 118 5PY 0.00065 -0.00652 -0.00090 0.00086 0.00007 119 5PZ -0.00026 -0.00058 -0.00028 -0.00001 -0.00112 120 6PX 0.00039 -0.00069 -0.00097 0.00223 -0.00652 121 6PY 0.00098 0.00347 0.00268 0.00103 -0.00279 122 6PZ -0.00007 0.00061 0.00037 -0.00003 -0.00058 123 7D 0 -0.00055 0.00367 0.01973 -0.00067 0.00126 124 7D+1 0.00000 -0.00311 0.01777 0.00038 -0.00114 125 7D-1 -0.00026 -0.00122 0.00372 0.00001 -0.00008 126 7D+2 -0.00029 -0.01102 -0.00384 0.00032 -0.00304 127 7D-2 0.00049 0.00790 -0.00748 -0.00058 -0.00112 128 8D 0 -0.00049 0.00177 0.00554 -0.00044 0.00054 129 8D+1 0.00016 -0.00113 0.00520 0.00028 -0.00040 130 8D-1 -0.00013 -0.00011 0.00119 -0.00007 0.00005 131 8D+2 0.00009 -0.00349 -0.00120 0.00027 -0.00100 132 8D-2 -0.00030 0.00355 -0.00174 -0.00061 0.00018 133 7 Ag 1S 0.00054 0.00139 -0.00206 -0.00018 0.00116 134 2S 0.00081 0.09712 -0.00471 -0.01798 0.03314 135 3S -0.00163 0.03148 -0.01670 -0.00343 0.01311 136 4PX 0.00026 0.00505 -0.00317 0.00018 0.00078 137 4PY -0.00036 -0.01222 0.00157 0.00154 0.00084 138 4PZ 0.00000 -0.00075 0.00010 0.00011 0.00033 139 5PX -0.00326 -0.01624 0.00496 -0.00031 -0.00289 140 5PY 0.00256 0.01432 -0.00493 -0.00013 -0.00669 141 5PZ 0.00000 0.00005 -0.00080 0.00007 -0.00123 142 6PX 0.00118 0.00213 0.00404 0.00284 -0.00912 143 6PY -0.00157 -0.00083 -0.00578 -0.00036 0.00088 144 6PZ 0.00001 -0.00064 -0.00045 0.00037 -0.00101 145 7D 0 0.00007 -0.01142 -0.04619 0.00456 -0.00924 146 7D+1 0.00003 -0.00276 -0.01208 0.00051 -0.00154 147 7D-1 -0.00009 0.00206 0.00660 -0.00126 0.00220 148 7D+2 0.00110 -0.00625 -0.02910 0.00919 -0.00485 149 7D-2 0.00006 -0.02678 -0.07235 0.00491 -0.01772 150 8D 0 -0.00097 -0.00367 -0.01238 0.00087 -0.00192 151 8D+1 -0.00020 -0.00062 -0.00365 0.00005 -0.00017 152 8D-1 0.00017 0.00046 0.00180 -0.00020 0.00045 153 8D+2 -0.00081 -0.00065 -0.00813 0.00143 -0.00063 154 8D-2 -0.00173 -0.00726 -0.02006 0.00076 -0.00278 155 8 N 1S 0.00156 -0.01006 -0.00141 -0.00993 0.00000 156 2S -0.00555 0.02017 0.00247 0.02378 0.00000 157 3S -0.00155 0.02283 -0.00137 0.02464 0.00000 158 4PX -0.00274 0.07461 -0.03065 0.04635 0.00000 159 4PY 0.00000 0.00000 0.00001 0.00000 -0.00247 160 4PZ 0.00000 0.00003 -0.00001 0.00002 0.00051 161 5PX 0.00350 0.02182 -0.00755 0.02654 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00086 163 5PZ 0.00000 0.00001 0.00000 0.00001 0.00005 164 9 C 1S -0.00045 0.00429 -0.00279 0.00182 0.00020 165 2S 0.00079 -0.01156 0.00554 -0.00442 -0.00088 166 3S 0.00053 -0.01976 0.00510 -0.00166 -0.00311 167 4PX -0.00168 -0.01765 -0.00256 -0.00274 0.00089 168 4PY -0.00068 -0.00805 0.01322 -0.00750 0.00205 169 4PZ -0.00009 -0.00107 0.00198 -0.00096 0.00066 170 5PX -0.00015 0.00596 -0.00445 -0.00240 -0.00496 171 5PY -0.00020 0.00435 0.00002 0.00304 0.00311 172 5PZ -0.00004 0.00058 0.00008 0.00037 0.00061 173 10 C 1S -0.00026 -0.00276 0.00190 -0.00127 0.00001 174 2S -0.00020 0.00652 -0.00304 0.00425 0.00030 175 3S 0.00020 0.01735 -0.00783 0.00433 -0.00135 176 4PX 0.00087 0.01763 0.00359 0.00669 -0.00029 177 4PY 0.00031 0.00177 0.00378 0.00014 -0.00019 178 4PZ 0.00004 0.00015 0.00082 0.00004 -0.00018 179 5PX 0.00052 0.00679 -0.00229 0.00431 -0.00093 180 5PY 0.00132 -0.00203 0.00088 -0.00327 0.00133 181 5PZ 0.00017 -0.00030 0.00027 -0.00040 0.00002 182 11 C 1S 0.00013 0.00036 -0.00042 -0.00048 0.00000 183 2S -0.00042 -0.00069 -0.00076 0.00150 0.00000 184 3S -0.00174 -0.00132 -0.00147 0.00685 0.00000 185 4PX -0.00001 0.00011 -0.00217 0.00164 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00040 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 188 5PX 0.00056 -0.00215 0.00039 -0.00420 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00184 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00015 191 12 C 1S -0.00026 -0.00276 0.00191 -0.00127 -0.00001 192 2S -0.00020 0.00652 -0.00304 0.00425 -0.00030 193 3S 0.00020 0.01735 -0.00784 0.00433 0.00135 194 4PX 0.00086 0.01763 0.00358 0.00669 0.00029 195 4PY -0.00031 -0.00177 -0.00378 -0.00014 -0.00019 196 4PZ -0.00004 -0.00013 -0.00081 -0.00004 -0.00018 197 5PX 0.00052 0.00678 -0.00228 0.00431 0.00093 198 5PY -0.00132 0.00203 -0.00088 0.00327 0.00133 199 5PZ -0.00017 0.00031 -0.00027 0.00040 0.00002 200 13 C 1S -0.00045 0.00429 -0.00280 0.00182 -0.00020 201 2S 0.00079 -0.01156 0.00554 -0.00442 0.00088 202 3S 0.00053 -0.01976 0.00511 -0.00166 0.00311 203 4PX -0.00168 -0.01765 -0.00255 -0.00274 -0.00089 204 4PY 0.00068 0.00805 -0.01323 0.00750 0.00205 205 4PZ 0.00009 0.00105 -0.00197 0.00096 0.00066 206 5PX -0.00015 0.00595 -0.00444 -0.00240 0.00496 207 5PY 0.00020 -0.00435 -0.00002 -0.00304 0.00311 208 5PZ 0.00004 -0.00057 -0.00008 -0.00038 0.00061 209 14 H 1S -0.00014 0.00229 0.00149 0.00058 0.00000 210 2S 0.00090 0.00405 0.00153 -0.00252 0.00000 211 15 H 1S 0.00065 -0.00747 -0.00252 -0.00371 0.00011 212 2S 0.00016 -0.00413 -0.00122 -0.00456 0.00528 213 16 H 1S -0.00032 -0.00335 -0.00296 -0.00159 0.00037 214 2S 0.00094 -0.00570 -0.00117 -0.00486 0.00121 215 17 H 1S -0.00032 -0.00335 -0.00296 -0.00159 -0.00037 216 2S 0.00094 -0.00570 -0.00116 -0.00486 -0.00121 217 18 H 1S 0.00065 -0.00747 -0.00252 -0.00371 -0.00011 218 2S 0.00016 -0.00413 -0.00122 -0.00456 -0.00528 6 7 8 9 10 6 4PZ 0.99846 7 5PX -0.00001 0.01657 8 5PY -0.00217 0.00000 0.04184 9 5PZ 0.00455 0.00000 0.00383 0.00283 10 6PX 0.00000 0.00242 0.00000 0.00000 0.00520 11 6PY 0.00076 0.00000 -0.00605 -0.00184 0.00000 12 6PZ -0.00152 0.00000 -0.00089 0.00034 0.00000 13 7D 0 0.00000 0.00673 0.00000 0.00000 0.02680 14 7D+1 0.00009 0.00003 -0.00372 -0.00417 0.00000 15 7D-1 0.00000 -0.00217 -0.00001 0.00000 0.00055 16 7D+2 -0.00001 0.01906 0.00001 0.00002 0.00669 17 7D-2 0.00038 0.00000 -0.03939 -0.00254 0.00001 18 8D 0 0.00000 0.00071 0.00000 0.00000 0.00719 19 8D+1 -0.00011 0.00001 -0.00114 -0.00082 0.00000 20 8D-1 0.00000 -0.00052 0.00000 0.00000 0.00025 21 8D+2 0.00000 0.00636 0.00000 0.00000 0.00209 22 8D-2 0.00004 0.00000 -0.01101 -0.00075 0.00000 23 2 Ag 1S 0.00000 0.00261 0.00000 0.00000 -0.00085 24 2S 0.00000 0.01984 0.00000 0.00000 0.00204 25 3S 0.00000 -0.00717 0.00000 0.00000 -0.00732 26 4PX 0.00000 -0.00062 0.00000 0.00000 -0.00258 27 4PY 0.00015 0.00000 -0.00640 -0.00056 0.00000 28 4PZ -0.00010 0.00000 -0.00157 -0.00037 0.00000 29 5PX 0.00000 -0.00780 0.00000 -0.00001 0.00289 30 5PY -0.00017 0.00000 0.00963 0.00047 0.00000 31 5PZ -0.00055 0.00000 0.00360 0.00086 0.00000 32 6PX 0.00000 0.00577 0.00000 0.00000 0.00388 33 6PY 0.00065 0.00000 -0.00197 -0.00123 0.00000 34 6PZ -0.00030 0.00000 0.00001 0.00011 0.00000 35 7D 0 0.00000 -0.01551 0.00000 0.00000 -0.00552 36 7D+1 0.00862 0.00002 0.00178 -0.02008 0.00001 37 7D-1 0.00000 -0.00148 -0.00001 0.00000 -0.00185 38 7D+2 0.00000 0.03510 0.00001 0.00000 -0.00100 39 7D-2 -0.00088 0.00000 0.00999 0.00245 0.00000 40 8D 0 0.00000 -0.00483 0.00000 0.00000 -0.00135 41 8D+1 0.00189 0.00000 0.00051 -0.00555 0.00000 42 8D-1 0.00000 -0.00038 0.00000 0.00000 -0.00050 43 8D+2 0.00000 0.01002 0.00000 0.00000 -0.00019 44 8D-2 -0.00027 0.00000 0.00354 0.00077 0.00000 45 3 Ag 1S -0.00013 0.00213 0.00863 0.00071 -0.00099 46 2S -0.00309 0.01733 0.06951 0.00670 -0.00222 47 3S -0.00178 0.00090 0.03421 0.00424 -0.00424 48 4PX -0.00022 -0.00139 0.00154 0.00036 -0.00120 49 4PY 0.00009 0.00141 -0.00375 -0.00026 -0.00040 50 4PZ -0.00022 0.00004 -0.00079 -0.00025 0.00010 51 5PX 0.00066 -0.00039 -0.01283 -0.00173 0.00211 52 5PY -0.00051 -0.00111 0.00879 0.00073 0.00101 53 5PZ -0.00025 0.00014 0.00260 0.00038 0.00013 54 6PX 0.00116 -0.00116 -0.01283 -0.00238 -0.00188 55 6PY 0.00020 0.00107 0.00194 -0.00035 -0.00029 56 6PZ 0.00040 0.00051 0.00189 -0.00025 0.00021 57 7D 0 0.00167 -0.01117 -0.02599 -0.00433 -0.00412 58 7D+1 0.00466 0.00123 0.00408 -0.01357 -0.00438 59 7D-1 0.00760 0.00282 0.00608 -0.01923 -0.00230 60 7D+2 0.00085 -0.02308 -0.01446 -0.00284 0.00903 61 7D-2 -0.00154 0.02265 0.04581 0.00406 0.00983 62 8D 0 0.00039 -0.00321 -0.00794 -0.00128 -0.00101 63 8D+1 0.00107 0.00037 0.00105 -0.00384 -0.00125 64 8D-1 0.00182 0.00077 0.00177 -0.00547 -0.00069 65 8D+2 0.00019 -0.00631 -0.00416 -0.00083 0.00246 66 8D-2 -0.00025 0.00644 0.01237 0.00109 0.00279 67 4 Ag 1S 0.00008 0.00237 -0.00022 0.00002 0.00082 68 2S 0.00175 -0.00217 -0.02017 -0.00368 0.00708 69 3S 0.00126 -0.00180 -0.02246 -0.00274 0.00468 70 4PX -0.00040 0.00001 0.00662 0.00077 -0.00123 71 4PY 0.00002 -0.00085 -0.00048 -0.00007 0.00072 72 4PZ -0.00004 0.00010 -0.00117 0.00018 -0.00002 73 5PX 0.00097 -0.00284 -0.01681 -0.00206 -0.00026 74 5PY 0.00020 0.00123 -0.00122 -0.00032 -0.00108 75 5PZ 0.00014 -0.00004 0.00291 -0.00027 0.00019 76 6PX 0.00110 -0.00205 -0.01020 -0.00214 -0.00112 77 6PY -0.00029 0.00061 0.00148 0.00058 0.00028 78 6PZ -0.00007 -0.00020 0.00072 0.00022 0.00012 79 7D 0 -0.00040 -0.00365 0.00338 0.00004 0.00460 80 7D+1 0.00048 -0.00485 -0.00004 0.00117 0.00116 81 7D-1 0.00033 -0.00137 -0.00040 0.00100 -0.00052 82 7D+2 0.00028 -0.00341 -0.00393 0.00013 0.00021 83 7D-2 0.00001 0.00310 -0.00120 0.00052 0.00025 84 8D 0 -0.00008 -0.00089 0.00103 -0.00002 0.00115 85 8D+1 0.00001 -0.00130 -0.00002 0.00048 0.00034 86 8D-1 0.00005 -0.00030 -0.00004 0.00031 -0.00018 87 8D+2 0.00007 -0.00116 -0.00105 0.00007 0.00015 88 8D-2 0.00004 0.00051 -0.00095 0.00007 0.00012 89 5 Ag 1S 0.00000 0.00325 0.00000 0.00000 0.00168 90 2S 0.00001 -0.00824 0.00000 -0.00001 0.00880 91 3S 0.00000 -0.00129 -0.00001 0.00000 0.00063 92 4PX 0.00000 0.00127 0.00000 0.00000 0.00003 93 4PY -0.00053 0.00000 0.00756 0.00119 0.00000 94 4PZ -0.00004 0.00000 -0.00124 0.00017 0.00000 95 5PX 0.00000 -0.00313 0.00000 0.00000 -0.00078 96 5PY 0.00123 0.00000 -0.01717 -0.00251 0.00000 97 5PZ 0.00017 0.00000 0.00256 -0.00023 0.00000 98 6PX 0.00000 -0.00022 0.00000 0.00000 0.00079 99 6PY -0.00118 0.00000 0.00948 0.00225 0.00000 100 6PZ 0.00010 0.00000 -0.00054 -0.00008 0.00000 101 7D 0 0.00000 -0.00285 0.00000 0.00000 0.00486 102 7D+1 0.00073 -0.00002 0.00032 -0.00119 -0.00001 103 7D-1 0.00000 -0.00187 0.00000 0.00000 0.00484 104 7D+2 0.00000 0.00456 0.00000 0.00000 -0.00206 105 7D-2 0.00019 0.00000 -0.00122 -0.00033 0.00000 106 8D 0 0.00000 -0.00055 0.00000 0.00000 0.00124 107 8D+1 0.00002 0.00000 0.00008 -0.00017 0.00000 108 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00138 109 8D+2 0.00000 0.00122 0.00000 0.00000 -0.00055 110 8D-2 0.00004 0.00000 -0.00008 -0.00007 0.00000 111 6 Ag 1S -0.00008 0.00238 0.00022 -0.00001 0.00082 112 2S -0.00174 -0.00218 0.02018 0.00367 0.00709 113 3S -0.00126 -0.00181 0.02246 0.00274 0.00468 114 4PX 0.00040 0.00002 -0.00662 -0.00077 -0.00123 115 4PY 0.00002 0.00085 -0.00048 -0.00007 -0.00072 116 4PZ -0.00004 -0.00010 -0.00117 0.00018 0.00002 117 5PX -0.00096 -0.00284 0.01681 0.00205 -0.00026 118 5PY 0.00020 -0.00123 -0.00122 -0.00032 0.00108 119 5PZ 0.00014 0.00005 0.00290 -0.00027 -0.00019 120 6PX -0.00110 -0.00205 0.01020 0.00214 -0.00112 121 6PY -0.00029 -0.00061 0.00149 0.00058 -0.00028 122 6PZ -0.00007 0.00019 0.00071 0.00022 -0.00012 123 7D 0 0.00040 -0.00366 -0.00337 -0.00004 0.00460 124 7D+1 0.00048 0.00482 -0.00004 0.00117 -0.00116 125 7D-1 -0.00033 -0.00135 0.00039 -0.00100 -0.00051 126 7D+2 -0.00028 -0.00340 0.00393 -0.00013 0.00021 127 7D-2 0.00001 -0.00311 -0.00120 0.00052 -0.00026 128 8D 0 0.00008 -0.00089 -0.00103 0.00002 0.00115 129 8D+1 0.00001 0.00129 -0.00002 0.00048 -0.00034 130 8D-1 -0.00005 -0.00029 0.00004 -0.00031 -0.00018 131 8D+2 -0.00007 -0.00115 0.00105 -0.00007 0.00015 132 8D-2 0.00004 -0.00052 -0.00095 0.00007 -0.00012 133 7 Ag 1S 0.00013 0.00213 -0.00863 -0.00071 -0.00099 134 2S 0.00308 0.01735 -0.06950 -0.00668 -0.00222 135 3S 0.00178 0.00090 -0.03420 -0.00425 -0.00425 136 4PX 0.00022 -0.00139 -0.00154 -0.00036 -0.00120 137 4PY 0.00009 -0.00141 -0.00375 -0.00026 0.00040 138 4PZ -0.00022 -0.00004 -0.00079 -0.00025 -0.00010 139 5PX -0.00066 -0.00040 0.01283 0.00173 0.00211 140 5PY -0.00050 0.00111 0.00879 0.00073 -0.00101 141 5PZ -0.00025 -0.00014 0.00259 0.00038 -0.00013 142 6PX -0.00115 -0.00116 0.01284 0.00238 -0.00187 143 6PY 0.00020 -0.00107 0.00194 -0.00035 0.00029 144 6PZ 0.00040 -0.00051 0.00189 -0.00026 -0.00021 145 7D 0 -0.00167 -0.01117 0.02599 0.00430 -0.00413 146 7D+1 0.00466 -0.00125 0.00407 -0.01358 0.00434 147 7D-1 -0.00760 0.00280 -0.00604 0.01924 -0.00230 148 7D+2 -0.00085 -0.02307 0.01442 0.00282 0.00904 149 7D-2 -0.00153 -0.02268 0.04582 0.00404 -0.00983 150 8D 0 -0.00039 -0.00321 0.00794 0.00128 -0.00101 151 8D+1 0.00107 -0.00037 0.00104 -0.00385 0.00124 152 8D-1 -0.00182 0.00076 -0.00176 0.00547 -0.00069 153 8D+2 -0.00019 -0.00631 0.00415 0.00083 0.00246 154 8D-2 -0.00025 -0.00645 0.01237 0.00108 -0.00279 155 8 N 1S 0.00000 0.01007 0.00000 0.00000 0.00223 156 2S 0.00001 -0.01900 0.00000 -0.00001 -0.00354 157 3S 0.00001 -0.02583 0.00000 -0.00001 -0.00806 158 4PX 0.00002 -0.04774 0.00000 -0.00002 -0.02248 159 4PY 0.00056 0.00000 0.00908 0.00027 0.00001 160 4PZ -0.00683 -0.00003 0.00074 0.00735 -0.00002 161 5PX 0.00001 -0.02357 0.00000 -0.00001 -0.00901 162 5PY 0.00029 0.00000 0.00437 0.00001 0.00000 163 5PZ -0.00223 -0.00001 0.00048 0.00317 -0.00001 164 9 C 1S 0.00001 -0.00027 -0.00078 -0.00005 -0.00466 165 2S -0.00008 0.00254 0.00360 0.00031 0.00563 166 3S -0.00024 0.00220 0.01381 0.00131 0.00274 167 4PX 0.00015 -0.00375 -0.00708 -0.00083 0.00171 168 4PY 0.00068 0.01382 -0.00448 -0.00097 0.00604 169 4PZ -0.00336 0.00164 -0.00058 0.00247 0.00059 170 5PX -0.00045 -0.00156 0.00293 0.00028 -0.00027 171 5PY 0.00060 0.00073 -0.00594 -0.00081 -0.00008 172 5PZ -0.00136 0.00004 -0.00079 0.00068 -0.00016 173 10 C 1S 0.00001 -0.00213 -0.00106 -0.00013 -0.00239 174 2S 0.00002 0.00091 0.00127 0.00016 0.00209 175 3S -0.00014 -0.00487 0.00021 0.00006 -0.00179 176 4PX -0.00005 -0.00430 0.00585 0.00063 -0.00196 177 4PY -0.00017 -0.00057 0.00125 0.00044 0.01211 178 4PZ 0.00114 -0.00021 0.00059 -0.00310 0.00141 179 5PX -0.00007 -0.00492 -0.00264 -0.00027 -0.00021 180 5PY -0.00004 0.00064 0.00039 0.00025 0.00130 181 5PZ 0.00096 0.00003 0.00022 -0.00120 0.00016 182 11 C 1S 0.00000 -0.00107 0.00000 0.00000 -0.00594 183 2S 0.00000 -0.00027 0.00000 0.00000 0.00828 184 3S 0.00000 -0.00430 0.00000 0.00000 0.00515 185 4PX 0.00000 -0.00054 0.00000 0.00000 0.01410 186 4PY -0.00035 0.00000 0.00061 0.00082 0.00000 187 4PZ 0.00297 0.00000 0.00065 -0.00539 0.00001 188 5PX 0.00000 0.00333 0.00000 0.00000 0.00082 189 5PY 0.00004 0.00000 0.00146 0.00042 0.00000 190 5PZ 0.00096 0.00000 0.00036 -0.00189 0.00000 191 12 C 1S -0.00001 -0.00213 0.00106 0.00013 -0.00239 192 2S -0.00002 0.00091 -0.00126 -0.00016 0.00209 193 3S 0.00015 -0.00487 -0.00021 -0.00006 -0.00179 194 4PX 0.00006 -0.00430 -0.00585 -0.00063 -0.00196 195 4PY -0.00017 0.00057 0.00125 0.00044 -0.01210 196 4PZ 0.00114 0.00021 0.00059 -0.00310 -0.00142 197 5PX 0.00008 -0.00493 0.00264 0.00027 -0.00021 198 5PY -0.00004 -0.00064 0.00039 0.00025 -0.00130 199 5PZ 0.00096 -0.00003 0.00022 -0.00120 -0.00016 200 13 C 1S -0.00001 -0.00027 0.00078 0.00005 -0.00466 201 2S 0.00007 0.00254 -0.00360 -0.00030 0.00563 202 3S 0.00024 0.00221 -0.01381 -0.00131 0.00275 203 4PX -0.00015 -0.00375 0.00707 0.00083 0.00171 204 4PY 0.00068 -0.01382 -0.00448 -0.00098 -0.00604 205 4PZ -0.00336 -0.00165 -0.00057 0.00247 -0.00059 206 5PX 0.00045 -0.00156 -0.00293 -0.00028 -0.00027 207 5PY 0.00060 -0.00073 -0.00594 -0.00081 0.00007 208 5PZ -0.00136 -0.00004 -0.00079 0.00068 0.00016 209 14 H 1S 0.00000 -0.00016 0.00000 0.00000 -0.00387 210 2S 0.00000 0.00176 0.00000 0.00000 -0.00458 211 15 H 1S 0.00003 -0.00157 -0.00110 -0.00010 0.00212 212 2S 0.00059 0.00299 -0.00915 -0.00096 0.00250 213 16 H 1S 0.00004 0.00317 -0.00194 -0.00016 -0.00292 214 2S 0.00012 0.00393 -0.00282 -0.00025 -0.00100 215 17 H 1S -0.00004 0.00317 0.00194 0.00016 -0.00292 216 2S -0.00012 0.00393 0.00282 0.00025 -0.00100 217 18 H 1S -0.00003 -0.00157 0.00110 0.00010 0.00212 218 2S -0.00059 0.00299 0.00915 0.00096 0.00250 11 12 13 14 15 11 6PY 0.02523 12 6PZ 0.00147 0.00076 13 7D 0 0.00000 0.00000 0.75261 14 7D+1 0.00490 -0.01073 0.00000 0.75405 15 7D-1 -0.00010 -0.00002 -0.00006 0.00000 0.75417 16 7D+2 0.00002 -0.00001 0.00242 0.00000 0.00112 17 7D-2 -0.02341 -0.00142 0.00000 -0.00029 0.00000 18 8D 0 0.00000 0.00000 0.20571 0.00000 0.00077 19 8D+1 0.00148 -0.00289 0.00000 0.20996 0.00000 20 8D-1 -0.00003 -0.00001 0.00069 0.00000 0.21051 21 8D+2 0.00001 0.00000 -0.00024 0.00000 0.00004 22 8D-2 -0.00521 -0.00021 0.00000 -0.00045 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00016 0.00000 0.00015 24 2S 0.00001 -0.00001 -0.01354 0.00001 -0.00200 25 3S 0.00000 0.00000 -0.02231 -0.00004 -0.00601 26 4PX 0.00000 0.00000 -0.01015 0.00000 -0.00056 27 4PY -0.00380 -0.00018 0.00000 0.00007 0.00000 28 4PZ 0.00062 0.00039 0.00000 -0.00881 0.00000 29 5PX 0.00000 0.00000 0.02196 0.00000 -0.00130 30 5PY 0.00378 -0.00057 0.00000 -0.00554 -0.00001 31 5PZ -0.00128 -0.00041 0.00000 0.02121 0.00000 32 6PX 0.00001 0.00000 -0.02007 -0.00006 0.00142 33 6PY -0.01304 0.00019 -0.00003 -0.02916 -0.00008 34 6PZ 0.00040 -0.00026 0.00002 0.00575 0.00000 35 7D 0 0.00000 0.00000 -0.01210 0.00000 -0.00010 36 7D+1 -0.00461 0.00263 0.00000 0.02956 0.00000 37 7D-1 -0.00003 0.00000 0.00018 0.00000 -0.00838 38 7D+2 0.00000 0.00000 0.00658 0.00001 -0.00039 39 7D-2 0.02003 0.00127 0.00000 -0.00051 0.00000 40 8D 0 0.00000 0.00000 -0.00063 0.00000 0.00008 41 8D+1 -0.00145 0.00069 0.00000 0.00211 0.00000 42 8D-1 -0.00001 0.00000 -0.00020 0.00000 -0.00235 43 8D+2 0.00000 0.00000 -0.00021 0.00000 -0.00027 44 8D-2 0.00539 0.00033 0.00000 -0.00005 0.00000 45 3 Ag 1S -0.00194 0.00012 0.00034 -0.00014 0.00021 46 2S -0.01448 -0.00232 -0.01243 -0.00048 0.00238 47 3S -0.01819 -0.00158 -0.04414 0.00809 0.00182 48 4PX 0.00055 0.00032 -0.00406 0.00006 0.00166 49 4PY -0.00125 -0.00021 -0.00796 0.00150 0.00174 50 4PZ -0.00015 0.00053 -0.00152 -0.00435 -0.00781 51 5PX 0.00812 0.00053 0.01534 0.00023 -0.00509 52 5PY 0.00127 0.00008 0.01925 -0.00530 -0.00442 53 5PZ -0.00020 -0.00037 0.00385 0.00961 0.02110 54 6PX 0.01662 0.00121 0.00118 0.00244 -0.00329 55 6PY 0.00459 0.00020 0.01035 -0.00138 -0.00368 56 6PZ -0.00081 -0.00041 0.00132 0.00194 0.00293 57 7D 0 -0.00754 0.00108 -0.01183 0.00274 0.00419 58 7D+1 0.02152 0.00151 0.00242 0.00173 0.01586 59 7D-1 0.00306 -0.00642 0.00437 0.01589 0.01962 60 7D+2 0.00100 -0.00221 -0.00601 0.00299 0.00082 61 7D-2 0.01752 0.00201 0.00494 -0.00090 -0.00403 62 8D 0 -0.00186 0.00036 -0.00044 0.00033 0.00032 63 8D+1 0.00635 0.00041 0.00002 -0.00010 0.00057 64 8D-1 0.00075 -0.00177 0.00031 0.00191 0.00119 65 8D+2 0.00079 -0.00056 -0.00172 -0.00010 -0.00019 66 8D-2 0.00505 0.00058 -0.00061 -0.00031 -0.00040 67 4 Ag 1S 0.00053 0.00029 -0.00026 0.00014 0.00012 68 2S 0.02753 0.00063 0.00360 0.00154 -0.00033 69 3S 0.02038 0.00054 0.00887 0.01550 0.00563 70 4PX 0.00005 0.00012 -0.00032 -0.00043 -0.00065 71 4PY -0.00022 -0.00026 0.00028 -0.00010 0.00034 72 4PZ -0.00001 0.00001 -0.00016 -0.00057 -0.00027 73 5PX 0.00524 0.00067 0.00177 -0.00112 -0.00116 74 5PY 0.00070 0.00009 0.00070 -0.00207 -0.00135 75 5PZ -0.00041 -0.00002 -0.00003 -0.00122 -0.00033 76 6PX 0.01030 0.00068 0.00066 -0.00384 -0.00387 77 6PY -0.00444 -0.00032 -0.00378 -0.00117 0.00222 78 6PZ -0.00118 0.00019 -0.00016 -0.00160 -0.00210 79 7D 0 -0.01646 -0.00033 -0.00036 -0.00067 -0.00061 80 7D+1 -0.02639 0.00349 -0.00002 0.00190 0.00171 81 7D-1 0.00788 0.00372 0.00000 0.00211 -0.00040 82 7D+2 -0.00628 0.00022 0.00210 -0.00011 0.00085 83 7D-2 0.01092 0.00035 0.00237 0.00017 -0.00006 84 8D 0 -0.00495 -0.00008 0.00019 -0.00059 -0.00039 85 8D+1 -0.00766 0.00097 0.00007 0.00129 0.00093 86 8D-1 0.00224 0.00103 -0.00004 0.00108 0.00017 87 8D+2 -0.00219 0.00004 0.00059 0.00016 0.00048 88 8D-2 0.00313 0.00009 0.00079 0.00042 0.00035 89 5 Ag 1S 0.00000 0.00000 -0.00051 0.00000 0.00019 90 2S 0.00001 0.00000 0.00532 -0.00001 0.00284 91 3S -0.00001 0.00000 0.00545 0.00005 0.00535 92 4PX 0.00001 0.00000 0.00129 0.00000 -0.00005 93 4PY -0.00891 -0.00092 0.00000 -0.00049 0.00000 94 4PZ 0.00184 0.00016 0.00000 -0.00076 0.00000 95 5PX 0.00000 0.00000 -0.00140 -0.00001 -0.00108 96 5PY 0.01126 0.00054 0.00000 0.00025 0.00000 97 5PZ -0.00293 -0.00010 0.00000 0.00132 0.00000 98 6PX 0.00000 0.00000 -0.00142 -0.00002 0.00228 99 6PY -0.01137 -0.00072 0.00002 0.00438 0.00011 100 6PZ 0.00164 0.00004 0.00000 -0.00096 -0.00002 101 7D 0 0.00000 -0.00001 0.00082 0.00000 0.00001 102 7D+1 0.01476 0.00260 0.00000 0.00332 0.00000 103 7D-1 -0.00005 -0.00001 0.00010 0.00000 -0.00020 104 7D+2 0.00003 0.00001 0.00060 0.00000 0.00042 105 7D-2 -0.00730 0.00024 0.00000 0.00014 0.00000 106 8D 0 0.00000 0.00000 -0.00019 0.00000 -0.00036 107 8D+1 0.00431 0.00075 0.00000 0.00046 0.00000 108 8D-1 -0.00002 0.00000 0.00009 0.00000 0.00009 109 8D+2 0.00001 0.00000 0.00076 0.00000 0.00011 110 8D-2 -0.00189 0.00006 0.00000 0.00005 0.00000 111 6 Ag 1S -0.00053 -0.00029 -0.00026 -0.00014 0.00012 112 2S -0.02752 -0.00064 0.00360 -0.00154 -0.00034 113 3S -0.02039 -0.00055 0.00884 -0.01545 0.00552 114 4PX -0.00005 -0.00012 -0.00032 0.00043 -0.00065 115 4PY -0.00023 -0.00026 -0.00028 -0.00010 -0.00034 116 4PZ -0.00001 0.00000 0.00016 -0.00057 0.00028 117 5PX -0.00523 -0.00067 0.00178 0.00110 -0.00116 118 5PY 0.00071 0.00009 -0.00070 -0.00207 0.00133 119 5PZ -0.00041 -0.00002 0.00003 -0.00122 0.00033 120 6PX -0.01030 -0.00067 0.00069 0.00385 -0.00368 121 6PY -0.00444 -0.00032 0.00379 -0.00115 -0.00213 122 6PZ -0.00117 0.00019 0.00016 -0.00161 0.00212 123 7D 0 0.01654 0.00032 -0.00036 0.00067 -0.00061 124 7D+1 -0.02618 0.00353 0.00002 0.00190 -0.00171 125 7D-1 -0.00782 -0.00371 0.00000 -0.00211 -0.00040 126 7D+2 0.00619 -0.00023 0.00210 0.00011 0.00085 127 7D-2 0.01091 0.00035 -0.00237 0.00017 0.00006 128 8D 0 0.00497 0.00008 0.00019 0.00059 -0.00039 129 8D+1 -0.00760 0.00098 -0.00007 0.00130 -0.00094 130 8D-1 -0.00223 -0.00103 -0.00004 -0.00108 0.00017 131 8D+2 0.00216 -0.00004 0.00059 -0.00016 0.00047 132 8D-2 0.00313 0.00009 -0.00079 0.00042 -0.00035 133 7 Ag 1S 0.00194 -0.00012 0.00034 0.00014 0.00022 134 2S 0.01448 0.00231 -0.01243 0.00051 0.00238 135 3S 0.01819 0.00158 -0.04415 -0.00808 0.00175 136 4PX -0.00055 -0.00032 -0.00407 -0.00006 0.00166 137 4PY -0.00125 -0.00021 0.00796 0.00150 -0.00173 138 4PZ -0.00015 0.00053 0.00151 -0.00435 0.00781 139 5PX -0.00812 -0.00053 0.01535 -0.00024 -0.00508 140 5PY 0.00127 0.00008 -0.01925 -0.00528 0.00438 141 5PZ -0.00019 -0.00037 -0.00383 0.00962 -0.02110 142 6PX -0.01662 -0.00120 0.00120 -0.00245 -0.00312 143 6PY 0.00459 0.00020 -0.01036 -0.00138 0.00358 144 6PZ -0.00081 -0.00041 -0.00132 0.00194 -0.00291 145 7D 0 0.00754 -0.00109 -0.01184 -0.00273 0.00416 146 7D+1 0.02131 0.00147 -0.00240 0.00174 -0.01587 147 7D-1 -0.00287 0.00645 0.00434 -0.01590 0.01962 148 7D+2 -0.00092 0.00221 -0.00601 -0.00297 0.00082 149 7D-2 0.01755 0.00201 -0.00495 -0.00091 0.00400 150 8D 0 0.00185 -0.00036 -0.00044 -0.00033 0.00032 151 8D+1 0.00629 0.00040 -0.00002 -0.00010 -0.00057 152 8D-1 -0.00069 0.00178 0.00031 -0.00191 0.00119 153 8D+2 -0.00076 0.00056 -0.00172 0.00010 -0.00019 154 8D-2 0.00505 0.00058 0.00061 -0.00031 0.00039 155 8 N 1S 0.00000 0.00000 -0.00210 0.00000 -0.00011 156 2S 0.00000 0.00000 0.00587 -0.00001 0.00053 157 3S 0.00000 0.00001 0.01271 -0.00002 -0.00073 158 4PX -0.00001 0.00000 0.00229 -0.00001 0.00070 159 4PY -0.05224 -0.00626 0.00000 0.00064 0.00000 160 4PZ -0.00830 0.00726 0.00000 0.00363 0.00000 161 5PX 0.00000 0.00000 0.01242 -0.00002 0.00182 162 5PY 0.01009 0.00079 0.00000 -0.00035 -0.00001 163 5PZ 0.00067 0.00344 0.00000 -0.00613 0.00000 164 9 C 1S -0.00670 -0.00074 -0.00005 0.00068 0.00018 165 2S 0.01444 0.00144 -0.00078 -0.00158 -0.00036 166 3S 0.02173 0.00230 0.00388 -0.00651 -0.00128 167 4PX 0.00906 0.00163 0.00373 -0.00216 -0.00073 168 4PY 0.03789 0.00276 -0.00376 -0.00414 0.00085 169 4PZ 0.00452 0.00454 -0.00018 0.02702 0.00144 170 5PX 0.01007 0.00107 -0.00907 0.00343 0.00202 171 5PY 0.00989 0.00101 0.00212 -0.00044 0.00166 172 5PZ 0.00126 0.00122 -0.00130 0.01066 -0.00756 173 10 C 1S 0.00097 0.00013 0.00003 -0.00029 -0.00017 174 2S -0.00326 -0.00039 0.00139 0.00050 0.00005 175 3S 0.00515 0.00037 -0.00608 0.00354 0.00293 176 4PX 0.00387 -0.00029 -0.00067 0.00128 0.00073 177 4PY 0.01872 0.00209 -0.00065 0.00011 -0.00072 178 4PZ 0.00282 0.00052 0.00097 -0.00007 0.00449 179 5PX -0.00216 -0.00023 -0.00174 0.00330 0.00102 180 5PY -0.00388 -0.00044 -0.00683 -0.00142 0.00007 181 5PZ -0.00026 -0.00030 0.00057 0.00311 0.00680 182 11 C 1S 0.00000 0.00000 -0.00046 0.00000 0.00009 183 2S 0.00001 0.00000 0.00090 0.00000 -0.00022 184 3S 0.00000 0.00000 0.01085 0.00000 -0.00185 185 4PX 0.00001 0.00000 0.00184 0.00001 -0.00038 186 4PY -0.00792 -0.00136 0.00000 0.00292 0.00000 187 4PZ -0.00048 -0.00133 -0.00001 -0.01945 0.00000 188 5PX 0.00000 0.00000 -0.00097 0.00001 -0.00008 189 5PY 0.00335 0.00022 0.00000 -0.00027 0.00000 190 5PZ 0.00054 -0.00050 -0.00001 -0.01406 0.00000 191 12 C 1S -0.00097 -0.00014 0.00003 0.00029 -0.00017 192 2S 0.00326 0.00040 0.00139 -0.00051 0.00004 193 3S -0.00515 -0.00036 -0.00608 -0.00354 0.00291 194 4PX -0.00388 0.00031 -0.00067 -0.00129 0.00072 195 4PY 0.01871 0.00208 0.00065 0.00010 0.00072 196 4PZ 0.00273 0.00050 -0.00097 -0.00008 -0.00449 197 5PX 0.00216 0.00023 -0.00175 -0.00330 0.00102 198 5PY -0.00388 -0.00044 0.00683 -0.00143 -0.00007 199 5PZ -0.00028 -0.00031 -0.00057 0.00311 -0.00680 200 13 C 1S 0.00670 0.00074 -0.00005 -0.00068 0.00018 201 2S -0.01444 -0.00144 -0.00078 0.00158 -0.00035 202 3S -0.02174 -0.00230 0.00389 0.00652 -0.00123 203 4PX -0.00905 -0.00165 0.00373 0.00213 -0.00071 204 4PY 0.03789 0.00276 0.00375 -0.00415 -0.00085 205 4PZ 0.00443 0.00452 0.00022 0.02702 -0.00145 206 5PX -0.01007 -0.00108 -0.00908 -0.00343 0.00199 207 5PY 0.00990 0.00101 -0.00212 -0.00045 -0.00165 208 5PZ 0.00122 0.00121 0.00131 0.01066 0.00757 209 14 H 1S 0.00000 0.00000 -0.00048 0.00000 0.00016 210 2S 0.00000 0.00000 -0.00347 0.00000 0.00086 211 15 H 1S -0.00885 -0.00047 0.00000 -0.00058 -0.00062 212 2S -0.00932 -0.00052 -0.00465 0.00068 0.00080 213 16 H 1S -0.00907 -0.00092 -0.00008 -0.00017 -0.00006 214 2S -0.00927 -0.00099 -0.00556 -0.00023 0.00067 215 17 H 1S 0.00906 0.00091 -0.00008 0.00017 -0.00006 216 2S 0.00927 0.00099 -0.00556 0.00025 0.00067 217 18 H 1S 0.00885 0.00047 0.00000 0.00059 -0.00062 218 2S 0.00932 0.00052 -0.00465 -0.00066 0.00079 16 17 18 19 20 16 7D+2 0.73695 17 7D-2 0.00000 0.75012 18 8D 0 -0.00043 0.00000 0.05642 19 8D+1 0.00000 -0.00029 0.00000 0.05855 20 8D-1 0.00026 0.00000 0.00040 0.00000 0.05887 21 8D+2 0.20701 0.00000 -0.00049 0.00000 0.00000 22 8D-2 0.00000 0.20697 0.00000 -0.00013 0.00000 23 2 Ag 1S -0.00016 0.00000 -0.00141 0.00000 0.00001 24 2S 0.05280 0.00001 -0.00422 0.00000 -0.00060 25 3S 0.05751 0.00002 -0.00531 -0.00001 -0.00177 26 4PX 0.02490 0.00001 -0.00188 0.00000 -0.00012 27 4PY 0.00000 -0.00586 0.00000 -0.00006 0.00000 28 4PZ 0.00000 0.00019 0.00000 -0.00197 0.00000 29 5PX -0.06005 -0.00001 0.00716 0.00000 -0.00045 30 5PY 0.00000 -0.00557 0.00000 -0.00160 0.00000 31 5PZ 0.00001 -0.00202 0.00000 0.00600 0.00000 32 6PX 0.00886 0.00003 -0.00636 -0.00002 0.00043 33 6PY -0.00001 -0.02496 -0.00001 -0.00841 -0.00002 34 6PZ 0.00001 -0.00120 0.00000 0.00162 0.00000 35 7D 0 0.00770 0.00000 -0.00107 0.00000 -0.00015 36 7D+1 0.00000 -0.00001 0.00000 0.00233 0.00000 37 7D-1 -0.00017 0.00000 -0.00003 0.00000 -0.00234 38 7D+2 -0.01927 -0.00001 -0.00179 0.00000 0.00014 39 7D-2 -0.00001 0.02960 0.00000 -0.00014 0.00000 40 8D 0 -0.00181 0.00000 0.00043 0.00000 0.00000 41 8D+1 0.00000 0.00034 0.00000 -0.00105 0.00000 42 8D-1 0.00024 0.00000 -0.00008 0.00000 -0.00064 43 8D+2 -0.00093 0.00000 -0.00104 0.00000 -0.00001 44 8D-2 0.00000 0.00761 0.00000 -0.00001 0.00000 45 3 Ag 1S -0.00090 -0.00202 -0.00082 0.00011 0.00027 46 2S -0.01265 0.00087 -0.00489 -0.00026 0.00074 47 3S -0.04180 0.02861 -0.01221 0.00230 0.00029 48 4PX -0.01544 0.00447 -0.00069 -0.00006 0.00030 49 4PY -0.00241 0.01660 -0.00151 0.00027 0.00031 50 4PZ -0.00063 0.00147 -0.00032 -0.00104 -0.00179 51 5PX 0.02761 -0.00482 0.00445 0.00009 -0.00145 52 5PY 0.01629 -0.03962 0.00540 -0.00150 -0.00120 53 5PZ 0.00245 -0.00376 0.00105 0.00271 0.00588 54 6PX -0.02155 0.00278 0.00055 0.00079 -0.00104 55 6PY 0.00077 -0.00044 0.00276 -0.00037 -0.00105 56 6PZ 0.00248 -0.00013 0.00033 0.00043 0.00082 57 7D 0 -0.00407 0.00919 -0.00050 0.00038 0.00014 58 7D+1 0.00371 -0.00128 -0.00024 0.00023 0.00049 59 7D-1 0.00063 -0.00417 0.00025 0.00174 0.00087 60 7D+2 0.02049 0.02599 -0.00110 0.00011 -0.00026 61 7D-2 0.03199 -0.01218 -0.00156 -0.00009 -0.00032 62 8D 0 0.00084 0.00103 0.00066 -0.00001 -0.00019 63 8D+1 0.00068 -0.00030 -0.00025 -0.00010 -0.00097 64 8D-1 -0.00035 -0.00046 -0.00019 -0.00025 -0.00099 65 8D+2 0.00512 0.00261 -0.00034 -0.00022 -0.00019 66 8D-2 0.00759 -0.00254 -0.00097 -0.00004 0.00011 67 4 Ag 1S -0.00077 -0.00061 -0.00031 0.00012 0.00005 68 2S -0.00418 -0.00737 0.00198 0.00038 -0.00012 69 3S 0.00818 0.00320 0.00265 0.00437 0.00165 70 4PX 0.00535 -0.00087 -0.00004 -0.00017 -0.00014 71 4PY -0.00215 0.00169 0.00030 -0.00004 0.00005 72 4PZ -0.00032 0.00016 -0.00003 -0.00005 0.00000 73 5PX -0.00949 0.00323 0.00088 -0.00027 -0.00043 74 5PY 0.00060 -0.00345 -0.00007 -0.00060 -0.00031 75 5PZ 0.00074 0.00015 -0.00006 -0.00042 -0.00019 76 6PX -0.01160 0.00133 0.00039 -0.00107 -0.00116 77 6PY 0.00980 -0.00195 -0.00106 -0.00036 0.00068 78 6PZ 0.00066 -0.00087 -0.00005 -0.00040 -0.00059 79 7D 0 0.00148 0.00171 -0.00009 -0.00032 -0.00027 80 7D+1 0.00196 0.00022 0.00032 0.00139 0.00089 81 7D-1 -0.00044 0.00066 -0.00003 0.00105 0.00015 82 7D+2 -0.00412 -0.00010 0.00039 0.00021 0.00041 83 7D-2 -0.00826 -0.00458 0.00028 0.00027 0.00021 84 8D 0 0.00009 0.00021 0.00005 -0.00020 -0.00015 85 8D+1 0.00053 -0.00028 0.00012 0.00062 0.00041 86 8D-1 -0.00015 0.00008 -0.00003 0.00044 0.00011 87 8D+2 -0.00197 -0.00038 0.00012 0.00011 0.00019 88 8D-2 -0.00237 -0.00153 0.00015 0.00017 0.00015 89 5 Ag 1S -0.00094 0.00000 0.00010 0.00000 0.00012 90 2S -0.03281 0.00000 0.00356 0.00000 0.00058 91 3S 0.00351 -0.00001 0.00198 0.00001 0.00165 92 4PX -0.00156 0.00000 -0.00009 0.00000 -0.00005 93 4PY 0.00000 -0.00039 0.00000 -0.00011 0.00000 94 4PZ 0.00000 0.00018 0.00000 -0.00002 0.00000 95 5PX -0.00267 0.00000 -0.00016 0.00000 -0.00034 96 5PY 0.00000 0.00050 0.00000 0.00004 0.00000 97 5PZ 0.00000 -0.00024 0.00000 0.00021 0.00000 98 6PX 0.00277 0.00000 -0.00028 0.00000 0.00064 99 6PY 0.00000 0.00239 0.00001 0.00126 0.00003 100 6PZ 0.00000 0.00121 0.00000 -0.00027 -0.00001 101 7D 0 0.00021 0.00000 -0.00065 0.00000 -0.00004 102 7D+1 0.00000 -0.00014 0.00000 0.00042 0.00000 103 7D-1 -0.00067 0.00000 0.00033 0.00000 0.00010 104 7D+2 -0.00410 0.00000 0.00186 0.00000 -0.00005 105 7D-2 0.00000 0.00161 0.00000 0.00013 0.00000 106 8D 0 0.00150 0.00000 -0.00032 0.00000 -0.00012 107 8D+1 0.00000 -0.00014 0.00000 0.00004 0.00000 108 8D-1 0.00008 0.00000 0.00011 0.00000 0.00008 109 8D+2 -0.00168 0.00000 0.00068 0.00000 -0.00001 110 8D-2 0.00000 -0.00007 0.00000 0.00005 0.00000 111 6 Ag 1S -0.00077 0.00061 -0.00031 -0.00012 0.00005 112 2S -0.00419 0.00736 0.00198 -0.00038 -0.00012 113 3S 0.00817 -0.00321 0.00264 -0.00436 0.00162 114 4PX 0.00535 0.00087 -0.00004 0.00017 -0.00014 115 4PY 0.00215 0.00169 -0.00030 -0.00004 -0.00005 116 4PZ 0.00032 0.00016 0.00003 -0.00005 0.00000 117 5PX -0.00949 -0.00322 0.00088 0.00026 -0.00043 118 5PY -0.00060 -0.00345 0.00007 -0.00060 0.00031 119 5PZ -0.00073 0.00015 0.00006 -0.00042 0.00019 120 6PX -0.01159 -0.00133 0.00040 0.00107 -0.00111 121 6PY -0.00980 -0.00196 0.00107 -0.00035 -0.00066 122 6PZ -0.00065 -0.00087 0.00005 -0.00041 0.00060 123 7D 0 0.00149 -0.00171 -0.00009 0.00032 -0.00027 124 7D+1 -0.00195 0.00022 -0.00031 0.00139 -0.00089 125 7D-1 -0.00045 -0.00065 -0.00003 -0.00105 0.00015 126 7D+2 -0.00413 0.00010 0.00039 -0.00021 0.00040 127 7D-2 0.00825 -0.00458 -0.00028 0.00027 -0.00021 128 8D 0 0.00010 -0.00021 0.00005 0.00020 -0.00015 129 8D+1 -0.00052 -0.00028 -0.00012 0.00062 -0.00041 130 8D-1 -0.00015 -0.00008 -0.00003 -0.00044 0.00011 131 8D+2 -0.00197 0.00038 0.00012 -0.00011 0.00019 132 8D-2 0.00237 -0.00153 -0.00015 0.00017 -0.00015 133 7 Ag 1S -0.00090 0.00202 -0.00082 -0.00011 0.00027 134 2S -0.01265 -0.00089 -0.00489 0.00027 0.00074 135 3S -0.04179 -0.02863 -0.01222 -0.00230 0.00028 136 4PX -0.01543 -0.00448 -0.00069 0.00006 0.00030 137 4PY 0.00240 0.01660 0.00151 0.00027 -0.00030 138 4PZ 0.00063 0.00146 0.00032 -0.00104 0.00179 139 5PX 0.02762 0.00484 0.00446 -0.00009 -0.00144 140 5PY -0.01626 -0.03962 -0.00541 -0.00149 0.00119 141 5PZ -0.00244 -0.00374 -0.00105 0.00271 -0.00588 142 6PX -0.02156 -0.00279 0.00056 -0.00079 -0.00098 143 6PY -0.00078 -0.00044 -0.00277 -0.00037 0.00102 144 6PZ -0.00246 -0.00013 -0.00033 0.00043 -0.00081 145 7D 0 -0.00407 -0.00920 -0.00050 -0.00038 0.00014 146 7D+1 -0.00369 -0.00128 0.00024 0.00022 -0.00049 147 7D-1 0.00063 0.00414 0.00025 -0.00174 0.00087 148 7D+2 0.02052 -0.02598 -0.00110 -0.00011 -0.00026 149 7D-2 -0.03198 -0.01221 0.00156 -0.00009 0.00032 150 8D 0 0.00084 -0.00103 0.00066 0.00001 -0.00019 151 8D+1 -0.00068 -0.00030 0.00025 -0.00010 0.00097 152 8D-1 -0.00035 0.00046 -0.00019 0.00025 -0.00099 153 8D+2 0.00513 -0.00260 -0.00034 0.00022 -0.00019 154 8D-2 -0.00758 -0.00254 0.00097 -0.00004 -0.00011 155 8 N 1S 0.00525 0.00000 -0.00040 0.00000 -0.00014 156 2S -0.01634 0.00000 0.00120 0.00000 0.00038 157 3S -0.01879 0.00000 0.00410 -0.00001 -0.00006 158 4PX -0.01238 0.00000 0.00363 -0.00001 0.00018 159 4PY 0.00000 0.00869 0.00000 -0.00095 0.00000 160 4PZ -0.00001 0.00066 0.00000 0.00211 0.00000 161 5PX -0.03786 0.00000 0.00507 -0.00001 0.00053 162 5PY 0.00000 -0.01050 0.00000 0.00013 0.00000 163 5PZ -0.00002 -0.00085 0.00000 -0.00120 0.00000 164 9 C 1S -0.00133 0.00514 0.00025 0.00015 0.00008 165 2S 0.00347 -0.01318 -0.00076 -0.00039 -0.00013 166 3S 0.00526 -0.04260 0.00082 -0.00151 -0.00038 167 4PX -0.00113 -0.01630 -0.00109 0.00025 0.00007 168 4PY -0.00014 -0.00508 -0.00150 -0.00091 0.00033 169 4PZ 0.00014 -0.00430 -0.00024 0.00834 -0.00019 170 5PX -0.00300 0.01422 -0.00248 0.00122 0.00054 171 5PY -0.00790 0.01171 0.00079 0.00011 0.00051 172 5PZ -0.00179 0.00018 -0.00038 0.00318 -0.00234 173 10 C 1S 0.00126 -0.00219 -0.00052 0.00005 0.00002 174 2S -0.00327 0.00415 0.00122 -0.00009 -0.00007 175 3S -0.01339 0.02434 -0.00076 0.00081 0.00077 176 4PX -0.00485 0.00968 0.00133 -0.00025 -0.00002 177 4PY 0.00183 0.00059 -0.00073 0.00005 -0.00014 178 4PZ 0.00084 0.00007 0.00008 0.00029 0.00069 179 5PX -0.00789 0.01439 -0.00018 0.00097 0.00028 180 5PY 0.00487 -0.00709 -0.00216 -0.00061 0.00004 181 5PZ 0.00137 -0.00139 0.00008 0.00090 0.00168 182 11 C 1S 0.00016 0.00000 -0.00002 0.00000 0.00002 183 2S -0.00034 0.00000 0.00000 0.00000 -0.00003 184 3S -0.00690 0.00000 0.00304 0.00000 -0.00047 185 4PX -0.00067 0.00000 -0.00026 0.00000 -0.00009 186 4PY 0.00000 0.00243 0.00000 0.00051 0.00000 187 4PZ 0.00001 0.00294 0.00000 -0.00530 0.00000 188 5PX 0.00499 0.00000 -0.00028 0.00000 -0.00006 189 5PY 0.00000 -0.00448 0.00000 -0.00029 0.00000 190 5PZ 0.00001 0.00132 0.00000 -0.00394 0.00000 191 12 C 1S 0.00126 0.00219 -0.00052 -0.00005 0.00002 192 2S -0.00327 -0.00415 0.00122 0.00008 -0.00007 193 3S -0.01339 -0.02434 -0.00076 -0.00082 0.00076 194 4PX -0.00485 -0.00968 0.00133 0.00025 -0.00001 195 4PY -0.00183 0.00059 0.00073 0.00005 0.00015 196 4PZ -0.00085 0.00006 -0.00008 0.00029 -0.00069 197 5PX -0.00789 -0.01440 -0.00018 -0.00097 0.00027 198 5PY -0.00487 -0.00709 0.00216 -0.00061 -0.00004 199 5PZ -0.00138 -0.00140 -0.00008 0.00090 -0.00168 200 13 C 1S -0.00133 -0.00514 0.00025 -0.00015 0.00008 201 2S 0.00347 0.01318 -0.00076 0.00040 -0.00013 202 3S 0.00525 0.04260 0.00083 0.00151 -0.00037 203 4PX -0.00113 0.01630 -0.00109 -0.00025 0.00007 204 4PY 0.00014 -0.00508 0.00150 -0.00091 -0.00033 205 4PZ -0.00016 -0.00428 0.00025 0.00834 0.00019 206 5PX -0.00300 -0.01422 -0.00248 -0.00122 0.00054 207 5PY 0.00790 0.01172 -0.00079 0.00011 -0.00051 208 5PZ 0.00178 0.00016 0.00039 0.00318 0.00234 209 14 H 1S -0.00044 0.00000 0.00032 0.00000 0.00002 210 2S 0.00189 0.00000 -0.00038 0.00000 0.00017 211 15 H 1S 0.00469 -0.00441 -0.00085 -0.00009 -0.00012 212 2S 0.00426 0.00778 -0.00211 0.00024 0.00029 213 16 H 1S 0.00076 -0.00119 0.00006 0.00000 0.00001 214 2S 0.00550 -0.00438 -0.00183 -0.00006 0.00022 215 17 H 1S 0.00076 0.00119 0.00006 0.00000 0.00002 216 2S 0.00550 0.00438 -0.00183 0.00006 0.00022 217 18 H 1S 0.00469 0.00441 -0.00085 0.00010 -0.00012 218 2S 0.00426 -0.00778 -0.00211 -0.00023 0.00029 21 22 23 24 25 21 8D+2 0.05838 22 8D-2 0.00000 0.05759 23 2 Ag 1S 0.00253 0.00000 0.98540 24 2S 0.01589 0.00000 -0.01708 0.14825 25 3S 0.01566 0.00001 -0.00076 -0.00500 0.08837 26 4PX 0.00461 0.00000 0.00044 0.00485 0.00143 27 4PY 0.00000 -0.00092 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 29 5PX -0.01820 0.00000 0.00075 -0.00788 -0.00145 30 5PY 0.00000 -0.00208 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00055 0.00000 0.00000 0.00000 32 6PX 0.00342 0.00001 -0.00263 0.00022 -0.00159 33 6PY 0.00000 -0.00743 0.00000 -0.00002 0.00000 34 6PZ 0.00000 -0.00038 0.00000 0.00001 -0.00001 35 7D 0 0.00057 0.00000 -0.00147 0.03736 0.16327 36 7D+1 0.00000 0.00029 0.00000 0.00002 0.00009 37 7D-1 0.00000 0.00000 -0.00005 -0.00016 -0.00001 38 7D+2 -0.00155 0.00000 -0.00028 -0.00102 -0.00226 39 7D-2 0.00000 0.00735 0.00000 -0.00001 -0.00001 40 8D 0 -0.00095 0.00000 0.00424 0.00615 0.04164 41 8D+1 0.00000 0.00018 0.00000 0.00000 0.00002 42 8D-1 0.00009 0.00000 -0.00002 -0.00001 -0.00005 43 8D+2 0.00081 0.00000 -0.00046 -0.00012 -0.00064 44 8D-2 0.00000 0.00186 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00173 0.00167 0.00081 0.00048 -0.00129 46 2S -0.00185 -0.00091 -0.00007 0.08006 -0.02661 47 3S -0.01092 0.00760 0.00175 0.01662 -0.01738 48 4PX -0.00304 0.00046 -0.00013 -0.00501 0.00223 49 4PY 0.00021 0.00273 0.00014 0.01010 -0.00330 50 4PZ -0.00011 0.00026 0.00003 0.00105 -0.00100 51 5PX 0.00740 -0.00139 0.00143 0.00272 -0.00441 52 5PY 0.00430 -0.01080 -0.00291 -0.01033 0.00771 53 5PZ 0.00069 -0.00101 -0.00015 -0.00046 0.00087 54 6PX -0.00652 0.00195 0.00047 -0.00526 -0.00339 55 6PY 0.00000 0.00029 0.00046 -0.00090 0.00446 56 6PZ 0.00072 -0.00011 -0.00011 0.00129 -0.00049 57 7D 0 0.00055 0.00124 -0.00008 -0.00932 -0.03480 58 7D+1 0.00105 -0.00017 -0.00019 -0.00028 0.00283 59 7D-1 -0.00033 -0.00041 0.00003 0.00228 0.00283 60 7D+2 0.00464 0.00259 0.00047 -0.01555 -0.03025 61 7D-2 0.00722 -0.00062 0.00003 -0.03019 -0.06425 62 8D 0 0.00068 -0.00004 -0.00133 -0.00244 -0.00912 63 8D+1 0.00020 -0.00003 -0.00018 0.00008 0.00088 64 8D-1 -0.00024 0.00007 0.00024 0.00044 0.00072 65 8D+2 0.00113 -0.00050 -0.00085 -0.00400 -0.00852 66 8D-2 0.00164 0.00007 -0.00162 -0.00769 -0.01832 67 4 Ag 1S -0.00007 0.00023 0.00047 -0.00002 -0.00162 68 2S -0.00207 -0.00359 -0.00041 0.06561 -0.03016 69 3S 0.00201 0.00024 0.00050 0.01514 -0.01729 70 4PX 0.00144 -0.00075 0.00016 0.00654 -0.00094 71 4PY -0.00071 0.00032 0.00015 0.00832 -0.00342 72 4PZ -0.00007 0.00010 -0.00002 -0.00112 0.00102 73 5PX -0.00294 0.00117 -0.00145 -0.00899 0.00366 74 5PY 0.00027 -0.00093 -0.00214 -0.00867 0.00746 75 5PZ 0.00019 0.00000 0.00012 0.00088 -0.00097 76 6PX -0.00355 0.00083 0.00073 -0.00052 0.00255 77 6PY 0.00294 -0.00100 -0.00011 0.00111 0.00451 78 6PZ 0.00020 -0.00029 0.00001 -0.00078 0.00053 79 7D 0 0.00104 0.00090 -0.00009 -0.00806 -0.02839 80 7D+1 0.00039 -0.00032 -0.00010 -0.00041 0.00188 81 7D-1 0.00002 -0.00001 -0.00005 -0.00274 -0.00109 82 7D+2 -0.00116 -0.00007 0.00013 -0.01743 -0.02791 83 7D-2 -0.00236 -0.00202 -0.00005 0.03030 0.05632 84 8D 0 0.00022 0.00021 -0.00124 -0.00194 -0.00735 85 8D+1 0.00011 -0.00018 -0.00018 0.00005 0.00061 86 8D-1 0.00000 -0.00002 -0.00025 -0.00054 -0.00019 87 8D+2 -0.00057 -0.00013 -0.00070 -0.00482 -0.00785 88 8D-2 -0.00069 -0.00065 0.00159 0.00783 0.01587 89 5 Ag 1S -0.00109 0.00000 0.00055 -0.00047 -0.00192 90 2S -0.01091 0.00000 -0.00047 0.05804 -0.03370 91 3S 0.00078 0.00000 0.00214 0.00528 -0.01544 92 4PX 0.00055 0.00000 0.00012 0.01038 -0.00368 93 4PY 0.00000 0.00018 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 95 5PX -0.00107 0.00000 -0.00294 -0.01203 0.00865 96 5PY 0.00000 -0.00021 0.00000 0.00000 0.00000 97 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 98 6PX 0.00070 0.00000 -0.00027 0.00153 0.00401 99 6PY 0.00000 0.00012 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00043 0.00000 0.00000 0.00000 101 7D 0 0.00144 0.00000 0.00002 -0.00831 -0.03162 102 7D+1 0.00000 -0.00004 0.00000 -0.00003 -0.00004 103 7D-1 -0.00023 0.00000 -0.00010 0.00148 0.00307 104 7D+2 -0.00301 0.00000 -0.00009 0.03590 0.05333 105 7D-2 0.00000 -0.00023 0.00000 0.00001 0.00002 106 8D 0 0.00083 0.00000 -0.00133 -0.00195 -0.00797 107 8D+1 0.00000 -0.00004 0.00000 -0.00001 -0.00001 108 8D-1 0.00001 0.00000 -0.00005 0.00045 0.00095 109 8D+2 -0.00099 0.00000 0.00181 0.00939 0.01488 110 8D-2 0.00000 -0.00024 0.00000 0.00000 0.00001 111 6 Ag 1S -0.00007 -0.00023 0.00047 -0.00002 -0.00162 112 2S -0.00207 0.00359 -0.00041 0.06560 -0.03017 113 3S 0.00201 -0.00024 0.00050 0.01512 -0.01729 114 4PX 0.00144 0.00075 0.00016 0.00655 -0.00094 115 4PY 0.00071 0.00032 -0.00015 -0.00832 0.00342 116 4PZ 0.00007 0.00010 0.00002 0.00111 -0.00102 117 5PX -0.00294 -0.00117 -0.00145 -0.00900 0.00366 118 5PY -0.00027 -0.00093 0.00214 0.00866 -0.00746 119 5PZ -0.00019 0.00000 -0.00012 -0.00088 0.00096 120 6PX -0.00355 -0.00083 0.00073 -0.00052 0.00254 121 6PY -0.00294 -0.00101 0.00011 -0.00112 -0.00451 122 6PZ -0.00020 -0.00029 -0.00001 0.00076 -0.00053 123 7D 0 0.00105 -0.00090 -0.00009 -0.00806 -0.02838 124 7D+1 -0.00039 -0.00032 0.00010 0.00041 -0.00189 125 7D-1 0.00002 0.00001 -0.00005 -0.00270 -0.00104 126 7D+2 -0.00117 0.00007 0.00013 -0.01741 -0.02787 127 7D-2 0.00236 -0.00202 0.00005 -0.03031 -0.05633 128 8D 0 0.00022 -0.00021 -0.00124 -0.00194 -0.00735 129 8D+1 -0.00011 -0.00018 0.00018 -0.00005 -0.00061 130 8D-1 0.00000 0.00002 -0.00025 -0.00053 -0.00017 131 8D+2 -0.00057 0.00013 -0.00070 -0.00482 -0.00784 132 8D-2 0.00069 -0.00065 -0.00159 -0.00783 -0.01588 133 7 Ag 1S -0.00173 -0.00167 0.00081 0.00048 -0.00129 134 2S -0.00185 0.00090 -0.00007 0.08008 -0.02661 135 3S -0.01092 -0.00760 0.00176 0.01662 -0.01737 136 4PX -0.00304 -0.00047 -0.00013 -0.00500 0.00223 137 4PY -0.00021 0.00273 -0.00014 -0.01010 0.00330 138 4PZ 0.00011 0.00025 -0.00003 -0.00104 0.00100 139 5PX 0.00740 0.00140 0.00143 0.00271 -0.00442 140 5PY -0.00429 -0.01080 0.00291 0.01034 -0.00771 141 5PZ -0.00068 -0.00100 0.00014 0.00046 -0.00087 142 6PX -0.00652 -0.00195 0.00047 -0.00527 -0.00339 143 6PY 0.00000 0.00029 -0.00046 0.00090 -0.00446 144 6PZ -0.00071 -0.00010 0.00010 -0.00128 0.00049 145 7D 0 0.00055 -0.00124 -0.00008 -0.00932 -0.03480 146 7D+1 -0.00105 -0.00017 0.00019 0.00028 -0.00283 147 7D-1 -0.00033 0.00041 0.00003 0.00227 0.00282 148 7D+2 0.00464 -0.00258 0.00047 -0.01557 -0.03029 149 7D-2 -0.00722 -0.00062 -0.00003 0.03019 0.06424 150 8D 0 0.00068 0.00004 -0.00133 -0.00244 -0.00912 151 8D+1 -0.00020 -0.00003 0.00018 -0.00008 -0.00088 152 8D-1 -0.00024 -0.00007 0.00024 0.00043 0.00071 153 8D+2 0.00113 0.00050 -0.00085 -0.00401 -0.00854 154 8D-2 -0.00164 0.00007 0.00162 0.00769 0.01832 155 8 N 1S 0.00222 0.00000 -0.00029 0.00476 -0.00009 156 2S -0.00590 0.00000 0.00073 -0.01159 -0.00100 157 3S -0.00788 0.00000 -0.00113 -0.01874 0.00271 158 4PX -0.00919 0.00000 -0.00080 -0.02734 0.01633 159 4PY 0.00000 -0.00571 0.00000 0.00000 0.00000 160 4PZ -0.00001 -0.00096 0.00000 -0.00001 0.00002 161 5PX -0.01372 0.00000 -0.00237 -0.02334 0.00477 162 5PY 0.00000 -0.00061 0.00000 0.00000 0.00000 163 5PZ -0.00001 0.00002 0.00000 -0.00001 0.00001 164 9 C 1S -0.00106 0.00110 -0.00026 -0.00083 0.00263 165 2S 0.00218 -0.00314 0.00026 0.00124 -0.00195 166 3S 0.00237 -0.00915 -0.00097 -0.00197 0.00097 167 4PX 0.00183 0.00182 0.00053 0.00188 0.00882 168 4PY 0.00050 0.00193 0.00017 0.00708 -0.01213 169 4PZ 0.00008 -0.00083 -0.00001 0.00087 -0.00094 170 5PX -0.00078 0.00610 0.00212 0.00163 0.00126 171 5PY -0.00259 0.00542 -0.00009 -0.00068 -0.00164 172 5PZ -0.00056 0.00031 -0.00003 -0.00003 0.00003 173 10 C 1S 0.00093 0.00038 0.00018 0.00114 0.00257 174 2S -0.00200 -0.00061 -0.00041 -0.00265 -0.00327 175 3S -0.00520 0.00560 0.00179 -0.00299 -0.00059 176 4PX -0.00273 -0.00167 -0.00020 -0.00504 -0.00581 177 4PY 0.00159 0.00080 0.00019 -0.00028 -0.00884 178 4PZ 0.00034 0.00007 0.00000 -0.00010 -0.00058 179 5PX -0.00270 0.00428 0.00060 -0.00350 -0.00021 180 5PY 0.00182 -0.00366 -0.00036 0.00175 -0.00042 181 5PZ 0.00043 -0.00061 -0.00006 0.00016 0.00014 182 11 C 1S -0.00007 0.00000 -0.00011 0.00043 0.00468 183 2S 0.00007 0.00000 0.00001 -0.00109 -0.00513 184 3S -0.00214 0.00000 0.00080 -0.00541 -0.00208 185 4PX 0.00100 0.00000 0.00010 -0.00147 -0.00605 186 4PY 0.00000 -0.00136 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00054 0.00000 0.00000 -0.00001 188 5PX 0.00169 0.00000 -0.00015 0.00224 -0.00080 189 5PY 0.00000 -0.00271 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00018 0.00000 0.00000 0.00000 191 12 C 1S 0.00093 -0.00038 0.00018 0.00114 0.00257 192 2S -0.00200 0.00061 -0.00041 -0.00265 -0.00327 193 3S -0.00519 -0.00560 0.00179 -0.00300 -0.00059 194 4PX -0.00273 0.00167 -0.00020 -0.00504 -0.00581 195 4PY -0.00159 0.00080 -0.00019 0.00028 0.00884 196 4PZ -0.00034 0.00007 0.00000 0.00010 0.00057 197 5PX -0.00269 -0.00428 0.00060 -0.00350 -0.00021 198 5PY -0.00182 -0.00366 0.00036 -0.00175 0.00042 199 5PZ -0.00043 -0.00062 0.00006 -0.00017 -0.00014 200 13 C 1S -0.00106 -0.00110 -0.00026 -0.00083 0.00263 201 2S 0.00218 0.00314 0.00026 0.00124 -0.00195 202 3S 0.00237 0.00915 -0.00097 -0.00197 0.00098 203 4PX 0.00183 -0.00182 0.00053 0.00188 0.00883 204 4PY -0.00050 0.00193 -0.00017 -0.00708 0.01213 205 4PZ -0.00008 -0.00083 0.00001 -0.00087 0.00095 206 5PX -0.00078 -0.00610 0.00212 0.00163 0.00126 207 5PY 0.00259 0.00543 0.00009 0.00068 0.00164 208 5PZ 0.00056 0.00030 0.00003 0.00004 -0.00003 209 14 H 1S -0.00080 0.00000 -0.00002 -0.00010 -0.00004 210 2S -0.00007 0.00000 -0.00013 0.00160 -0.00050 211 15 H 1S 0.00263 -0.00101 0.00013 0.00189 0.00485 212 2S 0.00235 0.00223 -0.00044 0.00550 0.00156 213 16 H 1S -0.00014 -0.00009 -0.00011 0.00161 0.00310 214 2S 0.00182 -0.00135 -0.00020 0.00358 0.00216 215 17 H 1S -0.00014 0.00009 -0.00011 0.00161 0.00310 216 2S 0.00182 0.00134 -0.00020 0.00359 0.00216 217 18 H 1S 0.00263 0.00101 0.00013 0.00189 0.00485 218 2S 0.00235 -0.00223 -0.00044 0.00550 0.00156 26 27 28 29 30 26 4PX 1.00916 27 4PY 0.00000 1.00794 28 4PZ 0.00000 -0.00004 0.99882 29 5PX -0.02922 0.00000 0.00001 0.03740 30 5PY 0.00000 -0.02744 0.00003 0.00000 0.03576 31 5PZ 0.00001 0.00008 0.00334 -0.00001 0.00008 32 6PX -0.01084 0.00000 0.00000 -0.00351 0.00000 33 6PY 0.00000 -0.00993 -0.00016 0.00000 -0.00553 34 6PZ 0.00000 0.00006 -0.00249 0.00000 0.00011 35 7D 0 -0.00005 0.00000 0.00000 -0.00167 -0.00001 36 7D+1 0.00000 -0.00048 -0.00001 0.00003 0.00738 37 7D-1 -0.00056 0.00000 0.00000 0.00704 0.00001 38 7D+2 0.00152 0.00000 0.00000 -0.00169 0.00000 39 7D-2 0.00000 0.00028 -0.00111 0.00001 0.00408 40 8D 0 -0.00018 0.00000 0.00000 -0.00026 0.00000 41 8D+1 0.00000 0.00030 -0.00020 0.00001 0.00197 42 8D-1 0.00028 0.00000 0.00000 0.00185 0.00000 43 8D+2 0.00041 0.00000 0.00000 -0.00061 0.00000 44 8D-2 0.00000 -0.00008 -0.00010 0.00000 0.00116 45 3 Ag 1S 0.00030 -0.00041 -0.00014 -0.00370 0.00774 46 2S 0.01861 -0.02534 -0.00291 -0.03057 0.04399 47 3S 0.00097 0.00527 -0.00206 -0.00882 0.00768 48 4PX 0.00161 0.00099 -0.00049 -0.00379 -0.00205 49 4PY 0.00154 0.00025 0.00012 -0.00291 -0.00170 50 4PZ 0.00006 -0.00023 -0.00017 -0.00029 0.00056 51 5PX -0.00611 0.00129 0.00126 0.00703 0.00052 52 5PY 0.00041 -0.00642 -0.00053 0.00254 0.00398 53 5PZ 0.00037 -0.00002 -0.00023 -0.00005 -0.00037 54 6PX -0.00358 0.00012 0.00088 0.00650 -0.00169 55 6PY -0.00060 -0.00263 -0.00003 0.00141 0.00367 56 6PZ 0.00039 -0.00053 0.00039 -0.00048 0.00107 57 7D 0 -0.00484 0.00800 0.00165 0.01211 -0.02407 58 7D+1 -0.00031 0.00098 -0.00425 0.00674 -0.00188 59 7D-1 0.00123 -0.00189 0.00747 -0.00322 0.00541 60 7D+2 -0.00887 0.00679 0.00083 0.00697 -0.02481 61 7D-2 -0.00503 0.01740 0.00166 0.02376 -0.04284 62 8D 0 -0.00083 0.00135 0.00039 0.00368 -0.00725 63 8D+1 -0.00003 0.00016 -0.00099 0.00207 -0.00057 64 8D-1 0.00019 -0.00039 0.00176 -0.00094 0.00167 65 8D+2 -0.00142 0.00119 0.00016 0.00162 -0.00726 66 8D-2 -0.00070 0.00284 0.00034 0.00678 -0.01190 67 4 Ag 1S -0.00043 -0.00054 0.00016 0.00460 0.00678 68 2S -0.01656 -0.02537 0.00328 0.02474 0.04051 69 3S 0.00114 0.00266 0.00210 0.00397 0.00815 70 4PX 0.00254 -0.00109 -0.00042 -0.00522 0.00273 71 4PY -0.00174 0.00009 -0.00009 0.00308 -0.00095 72 4PZ 0.00006 0.00023 -0.00013 -0.00023 -0.00069 73 5PX -0.00742 -0.00069 0.00108 0.00935 -0.00278 74 5PY 0.00037 -0.00551 0.00045 -0.00326 0.00283 75 5PZ 0.00035 0.00000 -0.00030 -0.00007 0.00065 76 6PX -0.00245 -0.00087 0.00064 0.00415 0.00089 77 6PY 0.00047 -0.00175 0.00001 -0.00096 0.00287 78 6PZ 0.00033 0.00058 0.00031 -0.00041 -0.00098 79 7D 0 0.00476 0.00731 -0.00176 -0.01361 -0.02130 80 7D+1 0.00082 0.00125 0.00415 -0.00837 -0.00266 81 7D-1 0.00130 0.00196 0.00667 -0.00398 -0.00542 82 7D+2 0.00785 0.00485 -0.00080 -0.00714 -0.02135 83 7D-2 -0.00800 -0.01662 0.00187 0.03055 0.04155 84 8D 0 0.00073 0.00118 -0.00041 -0.00396 -0.00643 85 8D+1 0.00017 0.00020 0.00099 -0.00253 -0.00078 86 8D-1 0.00020 0.00040 0.00159 -0.00116 -0.00170 87 8D+2 0.00133 0.00085 -0.00018 -0.00180 -0.00638 88 8D-2 -0.00150 -0.00251 0.00036 0.00888 0.01138 89 5 Ag 1S -0.00062 0.00000 0.00000 0.00900 0.00000 90 2S -0.03319 -0.00001 0.00001 0.05151 0.00001 91 3S 0.00689 0.00000 0.00000 0.00310 0.00000 92 4PX -0.00063 0.00000 0.00000 0.00021 0.00000 93 4PY 0.00000 0.00312 -0.00072 0.00000 -0.00616 94 4PZ 0.00000 -0.00020 -0.00010 0.00000 0.00018 95 5PX -0.00591 0.00000 0.00000 0.00201 0.00000 96 5PY 0.00000 -0.00616 0.00159 0.00000 0.00833 97 5PZ 0.00000 0.00065 -0.00031 0.00000 -0.00045 98 6PX -0.00314 0.00000 0.00000 0.00444 0.00000 99 6PY 0.00000 -0.00123 -0.00055 0.00000 0.00214 100 6PZ 0.00000 -0.00011 0.00047 0.00000 0.00057 101 7D 0 0.00883 0.00000 -0.00001 -0.02485 0.00000 102 7D+1 0.00002 0.00011 0.00825 -0.00007 -0.00682 103 7D-1 -0.00063 0.00000 0.00000 -0.00173 -0.00001 104 7D+2 -0.02194 0.00000 0.00001 0.06003 0.00000 105 7D-2 -0.00001 0.00532 0.00022 0.00001 0.00782 106 8D 0 0.00161 0.00000 0.00000 -0.00768 0.00000 107 8D+1 0.00000 -0.00006 0.00192 -0.00002 -0.00199 108 8D-1 -0.00014 0.00000 0.00000 -0.00064 0.00000 109 8D+2 -0.00392 0.00000 0.00000 0.01698 0.00000 110 8D-2 0.00000 0.00075 0.00004 0.00000 0.00295 111 6 Ag 1S -0.00043 0.00054 -0.00016 0.00461 -0.00678 112 2S -0.01657 0.02536 -0.00327 0.02476 -0.04050 113 3S 0.00114 -0.00266 -0.00210 0.00398 -0.00815 114 4PX 0.00254 0.00109 0.00042 -0.00522 -0.00273 115 4PY 0.00174 0.00009 -0.00009 -0.00308 -0.00095 116 4PZ -0.00006 0.00023 -0.00013 0.00023 -0.00069 117 5PX -0.00742 0.00069 -0.00108 0.00935 0.00279 118 5PY -0.00037 -0.00551 0.00045 0.00326 0.00283 119 5PZ -0.00035 0.00000 -0.00030 0.00007 0.00065 120 6PX -0.00246 0.00087 -0.00064 0.00414 -0.00089 121 6PY -0.00047 -0.00175 0.00001 0.00096 0.00287 122 6PZ -0.00033 0.00058 0.00031 0.00041 -0.00098 123 7D 0 0.00476 -0.00731 0.00174 -0.01364 0.02131 124 7D+1 -0.00082 0.00124 0.00415 0.00833 -0.00263 125 7D-1 0.00129 -0.00194 -0.00667 -0.00392 0.00536 126 7D+2 0.00785 -0.00483 0.00079 -0.00712 0.02131 127 7D-2 0.00802 -0.01662 0.00185 -0.03058 0.04156 128 8D 0 0.00073 -0.00118 0.00040 -0.00397 0.00644 129 8D+1 -0.00017 0.00019 0.00099 0.00252 -0.00077 130 8D-1 0.00020 -0.00040 -0.00159 -0.00115 0.00168 131 8D+2 0.00133 -0.00085 0.00018 -0.00179 0.00637 132 8D-2 0.00150 -0.00251 0.00036 -0.00889 0.01138 133 7 Ag 1S 0.00030 0.00041 0.00014 -0.00369 -0.00775 134 2S 0.01860 0.02534 0.00290 -0.03057 -0.04399 135 3S 0.00098 -0.00528 0.00206 -0.00882 -0.00767 136 4PX 0.00161 -0.00099 0.00049 -0.00380 0.00205 137 4PY -0.00154 0.00025 0.00012 0.00291 -0.00170 138 4PZ -0.00006 -0.00023 -0.00017 0.00029 0.00056 139 5PX -0.00611 -0.00129 -0.00126 0.00704 -0.00051 140 5PY -0.00041 -0.00642 -0.00053 -0.00253 0.00398 141 5PZ -0.00037 -0.00002 -0.00023 0.00005 -0.00036 142 6PX -0.00358 -0.00012 -0.00088 0.00650 0.00169 143 6PY 0.00060 -0.00263 -0.00003 -0.00140 0.00367 144 6PZ -0.00039 -0.00053 0.00039 0.00047 0.00107 145 7D 0 -0.00484 -0.00800 -0.00164 0.01211 0.02407 146 7D+1 0.00031 0.00097 -0.00425 -0.00673 -0.00189 147 7D-1 0.00122 0.00188 -0.00747 -0.00322 -0.00537 148 7D+2 -0.00888 -0.00680 -0.00083 0.00697 0.02484 149 7D-2 0.00502 0.01740 0.00165 -0.02375 -0.04283 150 8D 0 -0.00083 -0.00135 -0.00038 0.00368 0.00725 151 8D+1 0.00003 0.00016 -0.00099 -0.00207 -0.00057 152 8D-1 0.00019 0.00039 -0.00176 -0.00094 -0.00166 153 8D+2 -0.00142 -0.00119 -0.00016 0.00162 0.00727 154 8D-2 0.00069 0.00284 0.00034 -0.00678 -0.01189 155 8 N 1S 0.00179 0.00000 0.00000 -0.00389 0.00000 156 2S -0.00458 0.00000 0.00000 0.01048 0.00000 157 3S -0.00613 0.00000 0.00000 0.01623 0.00000 158 4PX -0.00769 0.00000 0.00000 0.01876 0.00000 159 4PY 0.00000 -0.00018 0.00005 0.00000 -0.00177 160 4PZ 0.00000 -0.00001 -0.00045 0.00001 0.00037 161 5PX -0.00590 0.00000 0.00000 0.01813 0.00000 162 5PY 0.00000 -0.00065 -0.00029 0.00000 0.00200 163 5PZ 0.00000 -0.00009 0.00013 0.00001 0.00052 164 9 C 1S -0.00002 0.00019 0.00007 0.00089 -0.00054 165 2S 0.00004 -0.00049 -0.00018 -0.00153 0.00135 166 3S -0.00091 -0.00162 -0.00066 0.00064 0.00528 167 4PX -0.00050 -0.00051 -0.00018 -0.00490 0.00178 168 4PY 0.00258 0.00082 0.00031 -0.00177 0.00012 169 4PZ 0.00032 0.00005 -0.00044 0.00008 0.00027 170 5PX -0.00154 -0.00111 -0.00032 -0.00084 0.00139 171 5PY -0.00003 0.00093 0.00020 0.00137 -0.00184 172 5PZ 0.00002 0.00013 -0.00024 0.00035 -0.00007 173 10 C 1S 0.00024 -0.00007 -0.00002 -0.00215 0.00021 174 2S -0.00054 0.00018 0.00007 0.00365 -0.00045 175 3S -0.00249 0.00037 0.00004 0.00429 -0.00110 176 4PX -0.00110 0.00032 0.00011 0.00563 -0.00104 177 4PY 0.00003 -0.00004 0.00000 0.00135 0.00129 178 4PZ -0.00003 -0.00002 0.00008 0.00050 0.00006 179 5PX -0.00154 -0.00030 0.00005 0.00332 -0.00076 180 5PY 0.00169 0.00038 0.00012 -0.00206 -0.00002 181 5PZ 0.00019 0.00000 0.00004 -0.00016 -0.00007 182 11 C 1S 0.00025 0.00000 0.00000 -0.00144 0.00000 183 2S -0.00033 0.00000 0.00000 0.00158 0.00000 184 3S -0.00395 0.00000 0.00000 0.00549 0.00000 185 4PX -0.00065 0.00000 0.00000 0.00248 0.00000 186 4PY 0.00000 0.00032 0.00005 0.00000 -0.00171 187 4PZ 0.00000 0.00009 0.00039 0.00000 -0.00054 188 5PX 0.00032 0.00000 0.00000 -0.00153 0.00000 189 5PY 0.00000 0.00087 0.00007 0.00000 -0.00042 190 5PZ 0.00000 0.00017 0.00020 0.00000 -0.00017 191 12 C 1S 0.00024 0.00007 0.00002 -0.00215 -0.00022 192 2S -0.00054 -0.00018 -0.00007 0.00365 0.00045 193 3S -0.00249 -0.00037 -0.00004 0.00429 0.00110 194 4PX -0.00110 -0.00032 -0.00011 0.00563 0.00105 195 4PY -0.00003 -0.00004 0.00000 -0.00136 0.00129 196 4PZ 0.00003 -0.00002 0.00008 -0.00050 0.00006 197 5PX -0.00154 0.00030 -0.00005 0.00332 0.00076 198 5PY -0.00169 0.00038 0.00012 0.00206 -0.00002 199 5PZ -0.00019 0.00000 0.00004 0.00016 -0.00007 200 13 C 1S -0.00002 -0.00019 -0.00007 0.00089 0.00054 201 2S 0.00004 0.00049 0.00018 -0.00153 -0.00135 202 3S -0.00090 0.00162 0.00066 0.00064 -0.00529 203 4PX -0.00050 0.00051 0.00018 -0.00490 -0.00178 204 4PY -0.00258 0.00082 0.00031 0.00178 0.00012 205 4PZ -0.00032 0.00005 -0.00044 -0.00008 0.00026 206 5PX -0.00154 0.00111 0.00032 -0.00084 -0.00139 207 5PY 0.00003 0.00093 0.00020 -0.00137 -0.00184 208 5PZ -0.00002 0.00014 -0.00024 -0.00035 -0.00007 209 14 H 1S 0.00012 0.00000 0.00000 -0.00001 0.00000 210 2S 0.00067 0.00000 0.00000 -0.00113 0.00000 211 15 H 1S 0.00044 -0.00029 -0.00006 -0.00414 0.00022 212 2S 0.00268 0.00113 0.00037 -0.00564 -0.00252 213 16 H 1S 0.00051 0.00007 0.00002 -0.00144 -0.00059 214 2S 0.00179 0.00018 0.00011 -0.00341 -0.00066 215 17 H 1S 0.00051 -0.00007 -0.00002 -0.00144 0.00059 216 2S 0.00179 -0.00018 -0.00012 -0.00341 0.00066 217 18 H 1S 0.00044 0.00029 0.00006 -0.00414 -0.00022 218 2S 0.00268 -0.00113 -0.00037 -0.00563 0.00251 31 32 33 34 35 31 5PZ 0.00438 32 6PX 0.00000 0.01979 33 6PY 0.00043 0.00001 0.02382 34 6PZ 0.00182 0.00000 0.00028 0.00117 35 7D 0 0.00000 -0.00426 -0.00002 -0.00001 0.75798 36 7D+1 0.00108 0.00011 0.02691 -0.00048 0.00000 37 7D-1 -0.00001 0.02303 0.00004 -0.00001 0.00000 38 7D+2 0.00000 -0.00650 0.00000 0.00001 0.00122 39 7D-2 0.00631 0.00002 -0.00186 0.00303 0.00000 40 8D 0 0.00000 -0.00128 -0.00001 0.00000 0.20223 41 8D+1 0.00028 0.00003 0.00790 -0.00007 0.00000 42 8D-1 0.00000 0.00684 0.00001 0.00000 -0.00001 43 8D+2 0.00000 -0.00132 0.00000 0.00000 0.00036 44 8D-2 0.00181 0.00001 -0.00046 0.00087 0.00000 45 3 Ag 1S 0.00069 -0.00099 0.00669 -0.00021 0.00064 46 2S 0.00692 -0.00129 -0.00581 -0.00063 -0.00495 47 3S 0.00484 -0.00130 -0.00110 -0.00108 -0.02000 48 4PX 0.00111 -0.00578 0.00053 -0.00016 0.00388 49 4PY -0.00035 -0.00051 -0.00370 -0.00012 -0.00734 50 4PZ -0.00045 -0.00035 0.00019 -0.00027 -0.00145 51 5PX -0.00279 0.00057 -0.00256 0.00006 -0.00903 52 5PY 0.00104 -0.00009 0.00045 0.00012 0.01567 53 5PZ 0.00072 0.00106 -0.00047 0.00010 0.00320 54 6PX -0.00207 -0.00450 -0.00639 0.00025 -0.00242 55 6PY 0.00014 -0.00112 -0.00245 0.00027 0.00492 56 6PZ -0.00047 -0.00006 -0.00046 -0.00035 -0.00037 57 7D 0 -0.00437 -0.02227 0.04163 -0.00258 -0.01221 58 7D+1 0.01072 0.01421 0.00900 0.00637 -0.00234 59 7D-1 -0.01800 -0.01033 0.00316 -0.00962 0.00432 60 7D+2 -0.00112 -0.00145 -0.01187 0.00105 -0.00416 61 7D-2 -0.00423 0.01208 -0.00845 0.00062 -0.00633 62 8D 0 -0.00131 -0.00637 0.01197 -0.00072 -0.00147 63 8D+1 0.00308 0.00433 0.00249 0.00185 -0.00020 64 8D-1 -0.00516 -0.00305 0.00110 -0.00275 0.00049 65 8D+2 -0.00030 -0.00048 -0.00339 0.00031 -0.00055 66 8D-2 -0.00124 0.00344 -0.00240 0.00017 -0.00063 67 4 Ag 1S -0.00070 0.00157 0.00795 0.00001 0.00058 68 2S -0.00748 -0.00047 -0.01049 0.00058 -0.00460 69 3S -0.00492 0.00092 -0.00870 0.00081 -0.01680 70 4PX 0.00097 -0.00339 0.00095 -0.00016 -0.00380 71 4PY 0.00028 0.00004 -0.00432 0.00021 -0.00661 72 4PZ -0.00049 -0.00042 -0.00022 -0.00032 0.00154 73 5PX -0.00234 -0.00171 0.00131 0.00005 0.00795 74 5PY -0.00084 0.00085 -0.00008 -0.00008 0.01416 75 5PZ 0.00079 0.00111 0.00065 0.00022 -0.00338 76 6PX -0.00149 -0.00280 -0.00258 0.00031 0.00261 77 6PY -0.00006 0.00161 0.00134 -0.00024 0.00387 78 6PZ -0.00029 -0.00009 0.00105 -0.00032 0.00044 79 7D 0 0.00466 0.02999 0.04421 0.00236 -0.01126 80 7D+1 -0.01038 -0.01416 0.01465 -0.00650 -0.00278 81 7D-1 -0.01625 -0.00977 -0.00375 -0.01016 -0.00466 82 7D+2 0.00119 -0.00258 -0.00928 -0.00080 -0.00361 83 7D-2 -0.00480 0.00655 0.00121 0.00105 0.00672 84 8D 0 0.00140 0.00846 0.01276 0.00066 -0.00133 85 8D+1 -0.00299 -0.00427 0.00412 -0.00188 -0.00026 86 8D-1 -0.00467 -0.00294 -0.00127 -0.00292 -0.00048 87 8D+2 0.00039 -0.00078 -0.00245 -0.00024 -0.00038 88 8D-2 -0.00139 0.00182 0.00041 0.00029 0.00076 89 5 Ag 1S 0.00000 0.01043 0.00000 0.00000 0.00068 90 2S -0.00002 -0.00352 -0.00001 0.00001 -0.00651 91 3S 0.00000 -0.00468 -0.00001 0.00000 -0.01604 92 4PX 0.00000 -0.00514 0.00000 0.00000 -0.00812 93 4PY 0.00156 0.00000 -0.00384 -0.00006 0.00000 94 4PZ -0.00056 0.00000 -0.00082 -0.00031 0.00001 95 5PX 0.00000 0.00029 0.00001 0.00000 0.01662 96 5PY -0.00368 0.00000 -0.00452 0.00002 0.00000 97 5PZ 0.00084 0.00000 0.00195 0.00020 -0.00002 98 6PX 0.00000 0.00066 0.00000 0.00000 0.00429 99 6PY 0.00110 -0.00001 0.00158 -0.00055 0.00000 100 6PZ -0.00068 0.00000 -0.00211 -0.00028 0.00000 101 7D 0 0.00003 0.03911 0.00001 0.00000 -0.01218 102 7D+1 -0.01992 -0.00004 -0.03681 -0.01153 -0.00004 103 7D-1 0.00000 0.00820 0.00000 0.00000 0.00011 104 7D+2 -0.00003 0.00250 -0.00002 -0.00001 0.00819 105 7D-2 -0.00254 -0.00001 0.00830 -0.00138 0.00000 106 8D 0 0.00001 0.01119 0.00000 0.00000 -0.00125 107 8D+1 -0.00567 -0.00001 -0.01060 -0.00328 0.00000 108 8D-1 0.00000 0.00232 0.00000 0.00000 0.00020 109 8D+2 -0.00001 0.00074 -0.00001 0.00000 0.00094 110 8D-2 -0.00073 0.00000 0.00204 -0.00039 0.00000 111 6 Ag 1S 0.00070 0.00158 -0.00795 -0.00001 0.00058 112 2S 0.00746 -0.00047 0.01047 -0.00057 -0.00460 113 3S 0.00492 0.00093 0.00869 -0.00081 -0.01681 114 4PX -0.00097 -0.00339 -0.00095 0.00016 -0.00380 115 4PY 0.00029 -0.00004 -0.00432 0.00021 0.00661 116 4PZ -0.00049 0.00042 -0.00021 -0.00032 -0.00153 117 5PX 0.00233 -0.00171 -0.00130 -0.00005 0.00796 118 5PY -0.00084 -0.00085 -0.00008 -0.00007 -0.01417 119 5PZ 0.00079 -0.00110 0.00064 0.00022 0.00335 120 6PX 0.00149 -0.00281 0.00258 -0.00031 0.00262 121 6PY -0.00005 -0.00162 0.00134 -0.00023 -0.00387 122 6PZ -0.00029 0.00009 0.00105 -0.00032 -0.00044 123 7D 0 -0.00463 0.02998 -0.04427 -0.00236 -0.01127 124 7D+1 -0.01040 0.01406 0.01454 -0.00652 0.00276 125 7D-1 0.01625 -0.00965 0.00368 0.01016 -0.00462 126 7D+2 -0.00119 -0.00255 0.00932 0.00079 -0.00361 127 7D-2 -0.00476 -0.00657 0.00125 0.00107 -0.00673 128 8D 0 -0.00139 0.00845 -0.01278 -0.00066 -0.00133 129 8D+1 -0.00300 0.00425 0.00409 -0.00189 0.00026 130 8D-1 0.00467 -0.00290 0.00125 0.00292 -0.00047 131 8D+2 -0.00039 -0.00077 0.00246 0.00024 -0.00038 132 8D-2 -0.00138 -0.00183 0.00042 0.00030 -0.00077 133 7 Ag 1S -0.00068 -0.00099 -0.00669 0.00021 0.00064 134 2S -0.00690 -0.00130 0.00579 0.00065 -0.00496 135 3S -0.00483 -0.00130 0.00110 0.00108 -0.02002 136 4PX -0.00110 -0.00578 -0.00053 0.00016 0.00388 137 4PY -0.00035 0.00051 -0.00370 -0.00012 0.00734 138 4PZ -0.00045 0.00036 0.00019 -0.00027 0.00145 139 5PX 0.00278 0.00057 0.00256 -0.00006 -0.00903 140 5PY 0.00104 0.00009 0.00045 0.00012 -0.01568 141 5PZ 0.00072 -0.00106 -0.00046 0.00010 -0.00318 142 6PX 0.00206 -0.00451 0.00638 -0.00025 -0.00243 143 6PY 0.00014 0.00113 -0.00245 0.00027 -0.00493 144 6PZ -0.00047 0.00007 -0.00046 -0.00035 0.00037 145 7D 0 0.00435 -0.02224 -0.04165 0.00258 -0.01222 146 7D+1 0.01073 -0.01427 0.00890 0.00638 0.00233 147 7D-1 0.01802 -0.01049 -0.00315 0.00963 0.00429 148 7D+2 0.00112 -0.00148 0.01192 -0.00105 -0.00417 149 7D-2 -0.00420 -0.01207 -0.00842 0.00062 0.00633 150 8D 0 0.00130 -0.00636 -0.01197 0.00072 -0.00147 151 8D+1 0.00308 -0.00434 0.00246 0.00185 0.00020 152 8D-1 0.00516 -0.00309 -0.00110 0.00275 0.00049 153 8D+2 0.00030 -0.00049 0.00340 -0.00030 -0.00056 154 8D-2 -0.00123 -0.00343 -0.00239 0.00017 0.00063 155 8 N 1S 0.00000 0.00756 0.00000 0.00000 0.00000 156 2S 0.00000 -0.01191 0.00000 0.00000 -0.00078 157 3S -0.00001 -0.02197 -0.00001 0.00000 0.00200 158 4PX -0.00001 -0.04984 -0.00002 0.00001 0.00080 159 4PY -0.00037 -0.00001 0.03391 0.00200 0.00000 160 4PZ 0.00079 -0.00001 0.01235 -0.00484 0.00000 161 5PX -0.00001 -0.02475 -0.00001 0.00000 -0.00037 162 5PY 0.00063 0.00000 -0.00567 -0.00006 0.00000 163 5PZ 0.00026 0.00000 0.00282 -0.00213 0.00000 164 9 C 1S -0.00018 -0.00313 0.00334 0.00015 0.00015 165 2S 0.00048 0.00540 -0.00884 -0.00036 -0.00016 166 3S 0.00191 0.00480 -0.01340 -0.00065 -0.00186 167 4PX 0.00038 0.02382 -0.00302 -0.00033 -0.00079 168 4PY -0.00044 0.00501 -0.02654 -0.00054 0.00030 169 4PZ 0.00108 0.00005 0.00009 -0.00262 0.00005 170 5PX 0.00053 -0.00039 -0.00747 -0.00031 -0.00084 171 5PY -0.00051 -0.00201 -0.00521 -0.00014 -0.00194 172 5PZ 0.00029 -0.00041 0.00021 -0.00073 -0.00022 173 10 C 1S 0.00006 0.00212 -0.00081 -0.00005 -0.00001 174 2S -0.00016 -0.00489 0.00279 0.00015 -0.00003 175 3S -0.00022 -0.00942 -0.00369 -0.00008 -0.00006 176 4PX -0.00015 -0.02341 -0.00594 -0.00004 0.00028 177 4PY 0.00005 0.00650 -0.00474 -0.00018 0.00009 178 4PZ 0.00003 0.00022 -0.00083 0.00022 0.00001 179 5PX -0.00034 -0.00489 0.00078 0.00006 0.00030 180 5PY -0.00021 0.00225 0.00325 0.00010 0.00304 181 5PZ 0.00008 -0.00001 -0.00008 0.00031 0.00036 182 11 C 1S 0.00000 -0.00444 -0.00001 0.00000 0.00011 183 2S 0.00000 0.00712 0.00001 0.00000 0.00007 184 3S 0.00000 0.00295 0.00001 0.00000 -0.00410 185 4PX 0.00000 0.01418 0.00002 -0.00001 -0.00031 186 4PY -0.00011 0.00000 -0.00452 -0.00025 0.00000 187 4PZ -0.00063 0.00000 -0.00202 0.00128 0.00000 188 5PX 0.00000 0.00189 0.00000 0.00000 -0.00083 189 5PY 0.00005 0.00000 -0.00264 -0.00015 0.00000 190 5PZ -0.00043 0.00000 -0.00080 0.00050 0.00000 191 12 C 1S -0.00006 0.00212 0.00080 0.00005 -0.00001 192 2S 0.00016 -0.00489 -0.00278 -0.00015 -0.00003 193 3S 0.00022 -0.00942 0.00369 0.00008 -0.00006 194 4PX 0.00015 -0.02342 0.00593 0.00005 0.00028 195 4PY 0.00005 -0.00648 -0.00476 -0.00017 -0.00009 196 4PZ 0.00003 -0.00025 -0.00084 0.00022 -0.00001 197 5PX 0.00034 -0.00489 -0.00077 -0.00007 0.00030 198 5PY -0.00021 -0.00225 0.00325 0.00010 -0.00304 199 5PZ 0.00008 0.00000 -0.00009 0.00031 -0.00036 200 13 C 1S 0.00018 -0.00312 -0.00335 -0.00015 0.00015 201 2S -0.00048 0.00539 0.00886 0.00036 -0.00016 202 3S -0.00191 0.00479 0.01341 0.00065 -0.00186 203 4PX -0.00038 0.02382 0.00302 0.00033 -0.00079 204 4PY -0.00044 -0.00500 -0.02653 -0.00054 -0.00030 205 4PZ 0.00108 -0.00002 0.00008 -0.00262 -0.00005 206 5PX -0.00053 -0.00039 0.00747 0.00031 -0.00084 207 5PY -0.00051 0.00201 -0.00521 -0.00014 0.00194 208 5PZ 0.00029 0.00041 0.00021 -0.00073 0.00022 209 14 H 1S 0.00000 -0.00712 0.00000 0.00000 0.00015 210 2S 0.00000 -0.00866 -0.00001 0.00000 0.00027 211 15 H 1S 0.00003 0.01031 0.00828 0.00022 -0.00009 212 2S -0.00100 0.01061 0.00987 0.00030 0.00065 213 16 H 1S -0.00009 0.00265 0.00323 0.00009 -0.00004 214 2S -0.00030 0.00548 0.00367 0.00012 0.00177 215 17 H 1S 0.00009 0.00266 -0.00323 -0.00009 -0.00004 216 2S 0.00030 0.00549 -0.00367 -0.00012 0.00177 217 18 H 1S -0.00003 0.01032 -0.00827 -0.00022 -0.00009 218 2S 0.00101 0.01062 -0.00987 -0.00030 0.00065 36 37 38 39 40 36 7D+1 0.75769 37 7D-1 0.00000 0.75788 38 7D+2 0.00001 -0.00014 0.72927 39 7D-2 0.00002 0.00000 0.00000 0.75536 40 8D 0 0.00000 -0.00003 0.00027 0.00000 0.05421 41 8D+1 0.20632 0.00000 0.00000 0.00004 0.00000 42 8D-1 0.00000 0.20599 -0.00004 0.00000 -0.00001 43 8D+2 0.00000 -0.00003 0.19947 0.00000 0.00006 44 8D-2 0.00005 0.00000 0.00000 0.20542 0.00000 45 3 Ag 1S 0.00010 -0.00011 0.00006 0.00270 -0.00088 46 2S -0.00014 0.00286 -0.02106 0.00359 -0.00248 47 3S -0.01056 0.01824 -0.01948 -0.00097 -0.00518 48 4PX 0.00010 -0.00157 0.01488 0.00873 0.00070 49 4PY -0.00147 0.00188 -0.00191 -0.01717 -0.00128 50 4PZ 0.00427 -0.00737 -0.00092 -0.00213 -0.00027 51 5PX -0.00084 0.00591 -0.02165 -0.02596 -0.00243 52 5PY 0.00475 -0.00617 0.00915 0.03465 0.00429 53 5PZ -0.00983 0.01732 0.00182 0.00552 0.00085 54 6PX -0.00294 0.00065 0.00714 -0.00069 -0.00032 55 6PY 0.00081 -0.00397 0.00469 0.00453 0.00118 56 6PZ 0.00054 -0.00223 0.00044 0.00032 -0.00014 57 7D 0 -0.00256 0.00433 -0.00386 -0.01005 -0.00065 58 7D+1 0.00098 -0.01577 -0.00431 -0.00134 -0.00028 59 7D-1 -0.01578 0.01935 0.00010 0.00442 0.00039 60 7D+2 -0.00304 0.00119 0.02123 -0.02417 0.00034 61 7D-2 -0.00110 0.00440 -0.02681 -0.01243 0.00131 62 8D 0 -0.00009 0.00009 0.00019 -0.00057 0.00033 63 8D+1 -0.00100 -0.00211 -0.00093 0.00012 0.00004 64 8D-1 -0.00212 0.00144 -0.00033 0.00064 -0.00008 65 8D+2 -0.00029 0.00029 0.00638 -0.00599 0.00025 66 8D-2 -0.00009 0.00043 -0.00632 -0.00251 0.00066 67 4 Ag 1S 0.00012 0.00013 -0.00015 -0.00280 -0.00082 68 2S -0.00020 -0.00313 -0.02175 -0.00611 -0.00190 69 3S -0.01088 -0.01910 -0.01633 -0.00484 -0.00433 70 4PX -0.00028 -0.00186 -0.01340 0.00901 -0.00068 71 4PY -0.00168 -0.00188 -0.00086 0.01603 -0.00104 72 4PZ -0.00415 -0.00660 0.00089 -0.00222 0.00028 73 5PX 0.00136 0.00651 0.01791 -0.02578 0.00233 74 5PY 0.00524 0.00637 0.00755 -0.03103 0.00385 75 5PZ 0.00951 0.01579 -0.00165 0.00557 -0.00092 76 6PX 0.00187 0.00035 -0.00378 -0.00025 0.00063 77 6PY 0.00122 0.00406 0.00094 -0.00345 0.00081 78 6PZ -0.00036 -0.00230 -0.00056 0.00007 0.00014 79 7D 0 -0.00301 -0.00470 -0.00369 0.01008 -0.00067 80 7D+1 0.00197 0.01544 -0.00452 0.00184 -0.00026 81 7D-1 0.01540 0.01726 0.00003 0.00489 -0.00040 82 7D+2 -0.00331 -0.00086 0.02126 0.02119 0.00041 83 7D-2 0.00162 0.00510 0.02354 -0.01540 -0.00142 84 8D 0 -0.00009 -0.00005 0.00015 0.00070 0.00029 85 8D+1 -0.00096 0.00194 -0.00101 -0.00005 0.00006 86 8D-1 0.00206 0.00098 0.00039 0.00070 0.00011 87 8D+2 -0.00037 -0.00019 0.00639 0.00545 0.00028 88 8D-2 0.00015 0.00047 0.00534 -0.00295 -0.00068 89 5 Ag 1S 0.00000 0.00013 -0.00075 0.00000 -0.00087 90 2S -0.00002 0.00350 0.04001 0.00001 -0.00207 91 3S -0.00009 0.00325 0.03409 0.00001 -0.00383 92 4PX -0.00002 0.00007 0.01741 0.00000 -0.00130 93 4PY -0.00009 0.00000 0.00000 -0.00238 0.00000 94 4PZ -0.00832 0.00000 -0.00001 -0.00091 0.00000 95 5PX 0.00005 -0.00086 -0.03435 -0.00001 0.00456 96 5PY 0.00229 0.00000 0.00000 -0.00844 0.00000 97 5PZ 0.01935 0.00000 0.00002 0.00250 -0.00001 98 6PX 0.00002 -0.00107 -0.00002 0.00000 0.00092 99 6PY -0.00231 0.00001 0.00000 -0.01082 0.00000 100 6PZ -0.00276 0.00000 0.00000 0.00092 0.00000 101 7D 0 -0.00004 -0.00007 0.00896 0.00000 -0.00081 102 7D+1 0.02855 0.00001 0.00003 0.00047 0.00000 103 7D-1 0.00001 -0.00815 0.00010 -0.00002 -0.00007 104 7D+2 0.00004 -0.00008 -0.02602 -0.00002 -0.00143 105 7D-2 -0.00002 -0.00002 -0.00002 0.02862 0.00000 106 8D 0 0.00000 0.00001 -0.00047 0.00000 0.00032 107 8D+1 0.00234 0.00000 0.00000 0.00008 0.00000 108 8D-1 0.00000 -0.00237 -0.00031 0.00000 0.00002 109 8D+2 0.00000 0.00009 -0.00497 0.00000 -0.00074 110 8D-2 -0.00039 0.00000 0.00000 0.00724 0.00000 111 6 Ag 1S -0.00012 0.00012 -0.00015 0.00280 -0.00082 112 2S 0.00022 -0.00314 -0.02174 0.00610 -0.00190 113 3S 0.01087 -0.01908 -0.01633 0.00482 -0.00433 114 4PX 0.00028 -0.00185 -0.01339 -0.00903 -0.00068 115 4PY -0.00167 0.00186 0.00084 0.01603 0.00104 116 4PZ -0.00415 0.00660 -0.00088 -0.00221 -0.00028 117 5PX -0.00135 0.00647 0.01790 0.02581 0.00233 118 5PY 0.00523 -0.00633 -0.00752 -0.03104 -0.00385 119 5PZ 0.00952 -0.01580 0.00163 0.00553 0.00091 120 6PX -0.00189 0.00036 -0.00378 0.00025 0.00063 121 6PY 0.00121 -0.00405 -0.00094 -0.00346 -0.00081 122 6PZ -0.00036 0.00230 0.00056 0.00007 -0.00014 123 7D 0 0.00299 -0.00466 -0.00368 -0.01009 -0.00067 124 7D+1 0.00199 -0.01545 0.00449 0.00183 0.00026 125 7D-1 -0.01541 0.01726 0.00005 -0.00486 -0.00040 126 7D+2 0.00328 -0.00085 0.02130 -0.02116 0.00041 127 7D-2 0.00162 -0.00507 -0.02351 -0.01544 0.00142 128 8D 0 0.00009 -0.00005 0.00015 -0.00070 0.00029 129 8D+1 -0.00096 -0.00194 0.00100 -0.00005 -0.00006 130 8D-1 -0.00207 0.00098 0.00039 -0.00069 0.00011 131 8D+2 0.00036 -0.00018 0.00640 -0.00544 0.00028 132 8D-2 0.00015 -0.00047 -0.00533 -0.00295 0.00068 133 7 Ag 1S -0.00010 -0.00010 0.00006 -0.00270 -0.00088 134 2S 0.00013 0.00285 -0.02107 -0.00359 -0.00248 135 3S 0.01054 0.01825 -0.01948 0.00100 -0.00518 136 4PX -0.00010 -0.00155 0.01488 -0.00872 0.00070 137 4PY -0.00147 -0.00187 0.00192 -0.01718 0.00128 138 4PZ 0.00427 0.00737 0.00092 -0.00212 0.00027 139 5PX 0.00085 0.00588 -0.02167 0.02595 -0.00243 140 5PY 0.00472 0.00615 -0.00917 0.03465 -0.00430 141 5PZ -0.00983 -0.01734 -0.00181 0.00549 -0.00085 142 6PX 0.00291 0.00067 0.00714 0.00068 -0.00032 143 6PY 0.00082 0.00396 -0.00469 0.00453 -0.00118 144 6PZ 0.00054 0.00223 -0.00044 0.00032 0.00014 145 7D 0 0.00255 0.00430 -0.00387 0.01005 -0.00066 146 7D+1 0.00097 0.01577 0.00428 -0.00132 0.00028 147 7D-1 0.01578 0.01937 0.00011 -0.00440 0.00039 148 7D+2 0.00302 0.00118 0.02120 0.02419 0.00034 149 7D-2 -0.00109 -0.00437 0.02683 -0.01241 -0.00130 150 8D 0 0.00009 0.00009 0.00019 0.00056 0.00033 151 8D+1 -0.00100 0.00211 0.00093 0.00012 -0.00004 152 8D-1 0.00212 0.00144 -0.00032 -0.00064 -0.00008 153 8D+2 0.00029 0.00028 0.00637 0.00600 0.00025 154 8D-2 -0.00009 -0.00043 0.00632 -0.00251 -0.00066 155 8 N 1S 0.00000 -0.00013 0.00172 0.00000 -0.00041 156 2S 0.00000 0.00035 -0.00307 0.00000 0.00080 157 3S 0.00000 0.00048 -0.00714 0.00000 0.00178 158 4PX 0.00000 0.00059 -0.00973 0.00000 0.00187 159 4PY 0.00010 0.00000 0.00000 0.00067 0.00000 160 4PZ 0.00062 0.00000 0.00000 0.00009 0.00000 161 5PX 0.00001 0.00016 -0.01067 0.00000 0.00097 162 5PY -0.00137 -0.00001 0.00000 -0.00148 0.00000 163 5PZ -0.00157 0.00000 -0.00001 0.00007 0.00000 164 9 C 1S 0.00004 -0.00001 -0.00018 -0.00045 0.00002 165 2S -0.00016 0.00007 0.00016 0.00144 -0.00014 166 3S -0.00060 0.00021 -0.00222 0.00154 -0.00064 167 4PX -0.00017 0.00008 0.00107 0.00097 -0.00037 168 4PY -0.00050 -0.00028 0.00238 -0.00317 -0.00007 169 4PZ 0.00274 0.00001 0.00030 -0.00086 -0.00004 170 5PX -0.00143 -0.00033 0.00641 0.00402 -0.00026 171 5PY -0.00062 -0.00010 -0.00051 -0.00487 -0.00049 172 5PZ 0.00249 0.00007 0.00003 -0.00082 -0.00007 173 10 C 1S -0.00002 -0.00001 0.00020 0.00013 -0.00012 174 2S 0.00007 0.00011 -0.00080 -0.00047 0.00021 175 3S -0.00025 -0.00032 0.00350 -0.00034 0.00028 176 4PX 0.00008 0.00006 -0.00158 -0.00060 0.00041 177 4PY -0.00002 -0.00001 -0.00026 -0.00016 0.00036 178 4PZ 0.00009 0.00005 -0.00006 -0.00003 0.00001 179 5PX -0.00079 -0.00013 -0.00014 0.00222 0.00030 180 5PY 0.00050 -0.00018 -0.00150 -0.00079 0.00076 181 5PZ -0.00080 -0.00009 -0.00023 -0.00012 0.00008 182 11 C 1S 0.00000 -0.00002 0.00008 0.00000 -0.00015 183 2S 0.00000 0.00009 -0.00063 0.00000 0.00025 184 3S 0.00000 0.00026 0.00094 0.00000 -0.00078 185 4PX 0.00000 0.00007 -0.00015 0.00000 0.00037 186 4PY 0.00031 0.00000 0.00000 -0.00091 0.00000 187 4PZ -0.00239 0.00000 0.00000 0.00027 0.00000 188 5PX 0.00000 -0.00009 0.00216 0.00000 -0.00031 189 5PY 0.00102 0.00001 0.00000 -0.00407 0.00000 190 5PZ -0.00079 0.00000 0.00000 -0.00025 0.00000 191 12 C 1S 0.00002 0.00000 0.00020 -0.00013 -0.00012 192 2S -0.00007 0.00011 -0.00080 0.00047 0.00021 193 3S 0.00024 -0.00032 0.00350 0.00034 0.00028 194 4PX -0.00008 0.00006 -0.00158 0.00060 0.00041 195 4PY -0.00002 0.00001 0.00026 -0.00016 -0.00036 196 4PZ 0.00009 -0.00005 0.00006 -0.00003 -0.00001 197 5PX 0.00079 -0.00012 -0.00014 -0.00222 0.00030 198 5PY 0.00049 0.00019 0.00150 -0.00079 -0.00076 199 5PZ -0.00080 0.00009 0.00023 -0.00012 -0.00008 200 13 C 1S -0.00004 -0.00001 -0.00018 0.00045 0.00002 201 2S 0.00016 0.00007 0.00016 -0.00144 -0.00014 202 3S 0.00061 0.00021 -0.00222 -0.00154 -0.00064 203 4PX 0.00017 0.00008 0.00107 -0.00097 -0.00037 204 4PY -0.00050 0.00028 -0.00238 -0.00317 0.00007 205 4PZ 0.00274 -0.00001 -0.00030 -0.00086 0.00004 206 5PX 0.00141 -0.00031 0.00641 -0.00402 -0.00026 207 5PY -0.00062 0.00010 0.00051 -0.00486 0.00049 208 5PZ 0.00249 -0.00007 -0.00002 -0.00082 0.00007 209 14 H 1S 0.00000 0.00000 -0.00022 0.00000 -0.00005 210 2S 0.00000 -0.00021 0.00116 0.00000 -0.00007 211 15 H 1S -0.00001 0.00002 0.00049 0.00033 -0.00019 212 2S 0.00014 -0.00045 -0.00026 -0.00497 -0.00010 213 16 H 1S 0.00000 -0.00003 0.00059 -0.00031 -0.00019 214 2S -0.00008 -0.00029 -0.00025 -0.00051 0.00022 215 17 H 1S 0.00000 -0.00003 0.00059 0.00031 -0.00019 216 2S 0.00008 -0.00029 -0.00025 0.00051 0.00022 217 18 H 1S 0.00001 0.00002 0.00049 -0.00033 -0.00019 218 2S -0.00014 -0.00045 -0.00027 0.00497 -0.00010 41 42 43 44 45 41 8D+1 0.05633 42 8D-1 0.00000 0.05614 43 8D+2 0.00000 -0.00001 0.05472 44 8D-2 0.00002 0.00000 0.00000 0.05603 45 3 Ag 1S -0.00020 0.00024 -0.00123 -0.00157 0.98787 46 2S -0.00003 0.00084 -0.00564 0.00242 -0.00776 47 3S -0.00303 0.00524 -0.00524 0.00087 0.00400 48 4PX -0.00007 -0.00032 0.00291 0.00176 0.00041 49 4PY -0.00028 0.00034 0.00031 -0.00268 0.00124 50 4PZ 0.00096 -0.00160 -0.00014 -0.00041 0.00005 51 5PX -0.00021 0.00165 -0.00574 -0.00752 -0.00418 52 5PY 0.00132 -0.00170 0.00249 0.00935 0.00874 53 5PZ -0.00270 0.00474 0.00048 0.00157 0.00118 54 6PX -0.00093 0.00012 0.00178 -0.00041 -0.00099 55 6PY 0.00020 -0.00117 0.00115 0.00117 -0.00171 56 6PZ 0.00022 -0.00068 0.00013 0.00010 -0.00032 57 7D 0 -0.00010 0.00028 0.00034 -0.00057 -0.00176 58 7D+1 -0.00119 -0.00167 -0.00081 0.00000 -0.00043 59 7D-1 -0.00179 0.00087 -0.00038 0.00043 0.00019 60 7D+2 -0.00033 0.00037 0.00662 -0.00484 0.00112 61 7D-2 0.00004 0.00054 -0.00533 -0.00059 0.00003 62 8D 0 0.00014 -0.00024 0.00043 0.00041 0.00240 63 8D+1 -0.00068 0.00019 -0.00015 0.00013 0.00021 64 8D-1 0.00015 -0.00087 -0.00020 -0.00004 -0.00035 65 8D+2 0.00007 0.00010 0.00195 -0.00114 0.00108 66 8D-2 0.00007 -0.00007 -0.00115 0.00007 0.00007 67 4 Ag 1S -0.00023 -0.00025 -0.00115 0.00137 0.00013 68 2S -0.00006 -0.00085 -0.00613 -0.00317 -0.00246 69 3S -0.00314 -0.00544 -0.00441 -0.00244 -0.00620 70 4PX 0.00005 -0.00038 -0.00262 0.00166 0.00113 71 4PY -0.00031 -0.00032 0.00045 0.00234 0.00004 72 4PZ -0.00095 -0.00145 0.00013 -0.00041 -0.00013 73 5PX 0.00034 0.00180 0.00465 -0.00738 -0.00477 74 5PY 0.00145 0.00175 0.00208 -0.00833 0.00155 75 5PZ 0.00263 0.00434 -0.00043 0.00158 0.00039 76 6PX 0.00054 0.00004 -0.00125 -0.00019 0.00158 77 6PY 0.00036 0.00119 0.00035 -0.00087 0.00047 78 6PZ -0.00017 -0.00070 -0.00014 0.00002 0.00014 79 7D 0 -0.00012 -0.00028 0.00033 0.00064 0.00036 80 7D+1 -0.00116 0.00163 -0.00089 0.00009 0.00003 81 7D-1 0.00164 0.00049 0.00044 0.00043 0.00028 82 7D+2 -0.00043 -0.00017 0.00657 0.00417 -0.00051 83 7D-2 -0.00002 0.00057 0.00476 -0.00066 -0.00174 84 8D 0 0.00018 0.00028 0.00040 -0.00036 -0.00067 85 8D+1 -0.00074 -0.00022 -0.00018 -0.00013 -0.00045 86 8D-1 -0.00018 -0.00094 0.00022 -0.00006 0.00015 87 8D+2 0.00004 -0.00004 0.00194 0.00104 0.00193 88 8D-2 -0.00008 -0.00011 0.00098 0.00017 -0.00037 89 5 Ag 1S 0.00000 -0.00009 0.00232 0.00000 0.00124 90 2S 0.00000 0.00096 0.01047 0.00000 -0.00057 91 3S -0.00003 0.00082 0.00909 0.00000 0.00121 92 4PX 0.00000 0.00007 0.00214 0.00000 -0.00035 93 4PY 0.00001 0.00000 0.00000 0.00032 0.00071 94 4PZ -0.00184 0.00000 0.00000 -0.00030 -0.00008 95 5PX 0.00002 -0.00026 -0.00918 0.00000 -0.00131 96 5PY 0.00066 0.00000 0.00000 -0.00317 0.00000 97 5PZ 0.00533 0.00000 0.00001 0.00080 -0.00007 98 6PX 0.00001 -0.00029 0.00017 0.00000 -0.00072 99 6PY -0.00069 0.00000 0.00000 -0.00287 -0.00048 100 6PZ -0.00083 0.00000 0.00000 0.00024 -0.00005 101 7D 0 0.00000 0.00018 -0.00007 0.00000 -0.00036 102 7D+1 0.00189 0.00000 0.00000 -0.00007 0.00015 103 7D-1 0.00000 -0.00224 0.00010 0.00000 -0.00013 104 7D+2 0.00000 -0.00033 -0.00264 0.00000 -0.00034 105 7D-2 -0.00045 -0.00001 0.00000 0.00812 0.00058 106 8D 0 0.00000 0.00005 -0.00079 0.00000 -0.00041 107 8D+1 -0.00104 0.00000 0.00000 -0.00003 0.00015 108 8D-1 0.00000 -0.00064 -0.00006 0.00000 -0.00006 109 8D+2 0.00000 -0.00006 -0.00012 0.00000 0.00019 110 8D-2 -0.00024 0.00000 0.00000 0.00203 -0.00020 111 6 Ag 1S 0.00023 -0.00025 -0.00114 -0.00137 0.00132 112 2S 0.00006 -0.00086 -0.00613 0.00316 0.00185 113 3S 0.00314 -0.00544 -0.00441 0.00243 0.00459 114 4PX -0.00005 -0.00038 -0.00262 -0.00166 -0.00047 115 4PY -0.00031 0.00031 -0.00046 0.00234 0.00017 116 4PZ -0.00095 0.00145 -0.00013 -0.00041 -0.00008 117 5PX -0.00034 0.00179 0.00464 0.00739 0.00040 118 5PY 0.00145 -0.00174 -0.00207 -0.00833 0.00085 119 5PZ 0.00263 -0.00434 0.00043 0.00156 0.00012 120 6PX -0.00054 0.00005 -0.00125 0.00019 0.00031 121 6PY 0.00036 -0.00119 -0.00035 -0.00087 0.00056 122 6PZ -0.00017 0.00070 0.00014 0.00003 0.00000 123 7D 0 0.00012 -0.00027 0.00033 -0.00064 -0.00125 124 7D+1 -0.00116 -0.00163 0.00088 0.00009 0.00015 125 7D-1 -0.00164 0.00049 0.00044 -0.00043 0.00003 126 7D+2 0.00042 -0.00017 0.00657 -0.00416 0.00029 127 7D-2 -0.00001 -0.00057 -0.00476 -0.00066 -0.00012 128 8D 0 -0.00017 0.00028 0.00040 0.00036 -0.00038 129 8D+1 -0.00074 0.00022 0.00018 -0.00012 0.00004 130 8D-1 0.00018 -0.00094 0.00023 0.00006 0.00008 131 8D+2 -0.00004 -0.00004 0.00194 -0.00104 0.00015 132 8D-2 -0.00008 0.00010 -0.00098 0.00017 0.00012 133 7 Ag 1S 0.00020 0.00024 -0.00123 0.00157 0.00149 134 2S 0.00002 0.00084 -0.00564 -0.00242 -0.00323 135 3S 0.00302 0.00524 -0.00524 -0.00087 0.00240 136 4PX 0.00007 -0.00032 0.00292 -0.00176 -0.00033 137 4PY -0.00028 -0.00034 -0.00031 -0.00268 0.00028 138 4PZ 0.00096 0.00160 0.00014 -0.00041 -0.00004 139 5PX 0.00022 0.00164 -0.00574 0.00752 0.00049 140 5PY 0.00131 0.00169 -0.00249 0.00936 0.00350 141 5PZ -0.00270 -0.00474 -0.00048 0.00156 0.00031 142 6PX 0.00092 0.00012 0.00178 0.00041 0.00214 143 6PY 0.00020 0.00117 -0.00115 0.00117 0.00045 144 6PZ 0.00022 0.00068 -0.00013 0.00010 0.00022 145 7D 0 0.00010 0.00028 0.00034 0.00057 -0.00031 146 7D+1 -0.00119 0.00167 0.00080 0.00000 0.00034 147 7D-1 0.00179 0.00088 -0.00038 -0.00043 0.00000 148 7D+2 0.00033 0.00036 0.00662 0.00484 0.00099 149 7D-2 0.00004 -0.00053 0.00533 -0.00058 -0.00010 150 8D 0 -0.00014 -0.00024 0.00043 -0.00042 -0.00056 151 8D+1 -0.00068 -0.00019 0.00015 0.00012 0.00005 152 8D-1 -0.00015 -0.00087 -0.00020 0.00004 0.00010 153 8D+2 -0.00007 0.00010 0.00195 0.00114 -0.00023 154 8D-2 0.00007 0.00007 0.00115 0.00007 -0.00005 155 8 N 1S 0.00000 0.00000 0.00096 0.00000 -0.00001 156 2S 0.00000 0.00000 -0.00220 0.00000 -0.00023 157 3S 0.00000 0.00001 -0.00363 0.00000 0.00025 158 4PX 0.00000 -0.00005 -0.00545 0.00000 -0.00045 159 4PY -0.00008 0.00000 0.00000 0.00022 -0.00025 160 4PZ 0.00015 0.00000 0.00000 0.00008 -0.00002 161 5PX 0.00000 -0.00008 -0.00445 0.00000 0.00086 162 5PY -0.00038 0.00000 0.00000 -0.00028 0.00285 163 5PZ -0.00037 0.00000 0.00000 0.00006 0.00042 164 9 C 1S 0.00000 -0.00002 -0.00009 -0.00020 -0.00027 165 2S -0.00003 0.00005 0.00022 0.00043 0.00056 166 3S -0.00010 0.00008 -0.00021 0.00073 0.00119 167 4PX 0.00000 0.00001 0.00097 0.00077 0.00042 168 4PY -0.00004 -0.00003 0.00087 -0.00129 -0.00016 169 4PZ 0.00055 0.00000 0.00014 -0.00026 -0.00005 170 5PX -0.00041 -0.00010 0.00161 0.00122 0.00381 171 5PY -0.00015 -0.00004 -0.00029 -0.00147 0.00184 172 5PZ 0.00062 0.00002 0.00000 -0.00023 0.00016 173 10 C 1S 0.00000 0.00000 0.00033 0.00012 0.00011 174 2S 0.00000 0.00002 -0.00066 -0.00025 -0.00034 175 3S -0.00009 -0.00012 0.00022 -0.00033 0.00119 176 4PX 0.00001 0.00001 -0.00126 -0.00058 -0.00024 177 4PY -0.00002 0.00000 -0.00048 -0.00016 0.00020 178 4PZ 0.00000 0.00000 -0.00004 -0.00004 -0.00003 179 5PX -0.00025 -0.00006 -0.00044 0.00060 0.00196 180 5PY 0.00014 -0.00003 -0.00029 -0.00026 -0.00184 181 5PZ -0.00026 -0.00003 -0.00004 -0.00004 -0.00025 182 11 C 1S 0.00000 0.00000 0.00022 0.00000 0.00007 183 2S 0.00000 0.00002 -0.00036 0.00000 -0.00014 184 3S 0.00000 0.00003 -0.00008 0.00000 0.00027 185 4PX 0.00000 0.00000 -0.00061 0.00000 -0.00002 186 4PY 0.00009 0.00000 0.00000 -0.00042 -0.00034 187 4PZ -0.00053 0.00000 0.00000 0.00002 -0.00006 188 5PX 0.00000 -0.00001 0.00074 0.00000 -0.00021 189 5PY 0.00030 0.00000 0.00000 -0.00130 -0.00190 190 5PZ -0.00011 0.00000 0.00000 -0.00010 -0.00026 191 12 C 1S 0.00000 0.00000 0.00033 -0.00012 -0.00015 192 2S 0.00000 0.00002 -0.00066 0.00025 0.00029 193 3S 0.00009 -0.00012 0.00022 0.00033 -0.00151 194 4PX -0.00001 0.00001 -0.00126 0.00058 0.00044 195 4PY -0.00002 0.00000 0.00048 -0.00016 0.00016 196 4PZ 0.00000 0.00000 0.00004 -0.00004 0.00006 197 5PX 0.00025 -0.00006 -0.00044 -0.00060 -0.00157 198 5PY 0.00014 0.00003 0.00029 -0.00026 -0.00153 199 5PZ -0.00026 0.00004 0.00004 -0.00004 -0.00020 200 13 C 1S 0.00000 -0.00002 -0.00009 0.00020 0.00012 201 2S 0.00003 0.00005 0.00022 -0.00043 -0.00030 202 3S 0.00010 0.00008 -0.00021 -0.00073 -0.00089 203 4PX 0.00000 0.00001 0.00097 -0.00077 -0.00069 204 4PY -0.00004 0.00004 -0.00087 -0.00129 -0.00046 205 4PZ 0.00055 0.00000 -0.00014 -0.00026 -0.00001 206 5PX 0.00041 -0.00009 0.00161 -0.00122 -0.00402 207 5PY -0.00015 0.00004 0.00029 -0.00147 0.00098 208 5PZ 0.00062 -0.00002 0.00000 -0.00023 0.00015 209 14 H 1S 0.00000 0.00001 0.00004 0.00000 0.00000 210 2S 0.00000 -0.00004 0.00044 0.00000 -0.00013 211 15 H 1S -0.00002 0.00002 0.00050 0.00035 0.00019 212 2S 0.00002 -0.00010 0.00037 -0.00135 -0.00031 213 16 H 1S 0.00001 0.00000 0.00042 0.00000 -0.00013 214 2S -0.00002 -0.00006 0.00033 -0.00008 -0.00053 215 17 H 1S -0.00001 0.00000 0.00042 0.00000 0.00009 216 2S 0.00002 -0.00006 0.00033 0.00008 0.00051 217 18 H 1S 0.00002 0.00002 0.00050 -0.00035 -0.00008 218 2S -0.00001 -0.00011 0.00037 0.00135 0.00050 46 47 48 49 50 46 2S 0.27315 47 3S 0.12678 0.09730 48 4PX 0.00452 0.00498 1.00178 49 4PY 0.01849 0.01243 0.00003 1.00023 50 4PZ 0.00095 -0.00005 -0.00040 0.00019 0.99811 51 5PX -0.03099 -0.02169 -0.00681 -0.00140 0.00105 52 5PY -0.00417 -0.00635 -0.00033 -0.00189 -0.00055 53 5PZ 0.00312 0.00230 0.00124 -0.00046 0.00536 54 6PX -0.03204 -0.01959 -0.00104 0.00006 0.00014 55 6PY -0.00218 -0.00805 0.00169 -0.00158 -0.00010 56 6PZ 0.00471 0.00160 0.00002 0.00006 -0.00179 57 7D 0 0.02139 0.09363 -0.00106 -0.00004 0.00002 58 7D+1 0.00119 0.01225 -0.00028 0.00027 0.00063 59 7D-1 -0.00259 -0.01550 0.00031 0.00002 -0.00033 60 7D+2 0.00804 0.01290 0.00165 -0.00032 -0.00004 61 7D-2 -0.00355 -0.02046 -0.00047 0.00003 0.00021 62 8D 0 0.00263 0.02380 0.00006 -0.00077 -0.00021 63 8D+1 -0.00003 0.00321 0.00016 0.00005 0.00016 64 8D-1 -0.00047 -0.00426 0.00010 0.00013 -0.00088 65 8D+2 0.00220 0.00368 -0.00048 -0.00004 0.00005 66 8D-2 -0.00127 -0.00609 -0.00014 0.00016 0.00007 67 4 Ag 1S -0.00252 -0.00719 -0.00119 0.00009 0.00014 68 2S 0.01442 -0.04691 -0.02619 0.00292 0.00318 69 3S -0.03359 -0.05266 -0.01199 0.00206 0.00144 70 4PX 0.02675 0.01201 0.00260 0.00140 -0.00024 71 4PY 0.00143 0.00031 -0.00130 -0.00047 0.00010 72 4PZ -0.00302 -0.00119 -0.00023 -0.00009 -0.00015 73 5PX -0.05278 -0.02543 -0.00783 -0.00226 0.00064 74 5PY -0.00076 -0.00254 0.00128 0.00025 0.00007 75 5PZ 0.00627 0.00296 0.00085 0.00021 -0.00030 76 6PX -0.01824 -0.01107 -0.00043 0.00111 0.00031 77 6PY 0.00529 0.00408 -0.00134 -0.00056 0.00001 78 6PZ 0.00010 0.00050 0.00027 -0.00017 0.00053 79 7D 0 -0.00244 -0.03455 0.00788 0.00012 -0.00267 80 7D+1 -0.00180 -0.01217 0.00552 0.00043 0.00668 81 7D-1 0.00229 -0.00445 -0.00024 -0.00131 -0.00012 82 7D+2 0.01172 0.04978 -0.01730 -0.00236 0.00294 83 7D-2 -0.02003 -0.03146 -0.00141 0.00832 0.00011 84 8D 0 -0.00068 -0.00881 0.00152 0.00007 -0.00059 85 8D+1 -0.00021 -0.00323 0.00100 0.00011 0.00166 86 8D-1 0.00071 -0.00116 0.00004 -0.00034 0.00002 87 8D+2 0.00286 0.01403 -0.00261 -0.00065 0.00050 88 8D-2 -0.00752 -0.00946 -0.00038 0.00185 0.00002 89 5 Ag 1S -0.00091 0.00097 0.00020 -0.00039 -0.00001 90 2S -0.03317 -0.01784 -0.00976 -0.00467 0.00031 91 3S -0.00309 0.00170 0.00348 -0.00211 -0.00027 92 4PX 0.00163 -0.00290 -0.00050 0.00048 0.00005 93 4PY 0.00660 0.01454 0.00402 0.00014 -0.00059 94 4PZ -0.00166 -0.00163 -0.00049 -0.00001 -0.00003 95 5PX -0.00537 -0.00004 -0.00178 -0.00047 0.00006 96 5PY -0.01904 -0.02469 -0.00719 -0.00028 0.00126 97 5PZ 0.00348 0.00308 0.00088 0.00006 0.00016 98 6PX -0.00596 -0.00447 -0.00152 -0.00066 0.00000 99 6PY 0.01910 0.01450 -0.00021 -0.00052 -0.00005 100 6PZ -0.00017 -0.00023 0.00013 0.00021 -0.00003 101 7D 0 0.00334 0.01465 -0.00034 0.00012 0.00022 102 7D+1 0.00137 0.01801 0.00047 -0.00009 0.00056 103 7D-1 0.00021 -0.00474 -0.00061 -0.00035 -0.00032 104 7D+2 -0.00444 0.00541 -0.00281 -0.00149 0.00024 105 7D-2 0.00761 0.00123 -0.00088 -0.00167 0.00019 106 8D 0 0.00218 0.00450 -0.00027 0.00028 0.00005 107 8D+1 0.00036 0.00515 0.00021 -0.00004 0.00005 108 8D-1 0.00014 -0.00139 -0.00012 -0.00005 -0.00001 109 8D+2 -0.00210 0.00102 -0.00042 -0.00053 0.00001 110 8D-2 0.00369 0.00080 -0.00080 -0.00036 0.00011 111 6 Ag 1S 0.00170 0.00533 0.00063 -0.00021 -0.00010 112 2S -0.00234 0.03784 0.01093 -0.00037 -0.00212 113 3S 0.03378 0.03788 0.00799 -0.00159 -0.00032 114 4PX -0.00729 -0.00568 -0.00105 0.00123 0.00027 115 4PY 0.00071 0.00174 0.00095 -0.00042 -0.00010 116 4PZ -0.00182 -0.00015 -0.00027 0.00012 -0.00008 117 5PX 0.01611 0.01475 0.00307 -0.00266 -0.00087 118 5PY -0.00198 -0.00427 -0.00294 0.00090 0.00068 119 5PZ 0.00438 0.00226 0.00083 -0.00029 0.00018 120 6PX 0.01496 0.01422 0.00098 -0.00049 -0.00024 121 6PY 0.00664 0.00419 -0.00073 -0.00008 0.00033 122 6PZ 0.00088 0.00141 0.00018 0.00000 -0.00001 123 7D 0 -0.00244 0.01215 -0.00137 0.00139 0.00040 124 7D+1 0.00220 0.01033 0.00032 -0.00056 0.00033 125 7D-1 0.00020 -0.00760 -0.00056 0.00035 -0.00058 126 7D+2 0.00944 -0.00468 -0.00097 -0.00025 0.00016 127 7D-2 0.01353 -0.00611 -0.00092 0.00222 0.00048 128 8D 0 0.00012 0.00335 -0.00036 0.00013 0.00003 129 8D+1 0.00053 0.00320 0.00001 -0.00011 0.00001 130 8D-1 0.00021 -0.00241 -0.00010 -0.00004 -0.00003 131 8D+2 0.00255 -0.00184 -0.00042 -0.00032 0.00001 132 8D-2 0.00347 -0.00209 0.00006 0.00028 0.00002 133 7 Ag 1S -0.00323 0.00240 -0.00033 -0.00028 0.00004 134 2S -0.08810 -0.05523 -0.00380 0.00849 0.00133 135 3S -0.05522 -0.03912 -0.00657 -0.00170 0.00068 136 4PX -0.00380 -0.00657 -0.00077 0.00037 0.00028 137 4PY -0.00849 0.00170 -0.00037 -0.00104 -0.00005 138 4PZ -0.00133 -0.00068 -0.00028 -0.00005 -0.00008 139 5PX 0.01432 0.01521 0.00279 -0.00159 -0.00082 140 5PY 0.02593 0.01210 0.00074 -0.00099 -0.00016 141 5PZ 0.00407 0.00318 0.00070 -0.00023 0.00025 142 6PX 0.02226 0.02025 0.00158 -0.00068 -0.00025 143 6PY 0.00561 0.00145 0.00011 -0.00014 -0.00012 144 6PZ 0.00320 0.00250 0.00014 -0.00009 -0.00007 145 7D 0 0.00791 0.01509 0.00069 0.00028 -0.00018 146 7D+1 0.00039 -0.01792 -0.00021 -0.00010 0.00010 147 7D-1 -0.00258 -0.00477 -0.00014 0.00024 -0.00080 148 7D+2 0.01726 0.00747 -0.00072 -0.00214 -0.00002 149 7D-2 0.00044 0.00015 0.00260 0.00048 0.00003 150 8D 0 0.00380 0.00486 0.00020 0.00035 -0.00001 151 8D+1 -0.00008 -0.00538 -0.00007 -0.00002 -0.00001 152 8D-1 -0.00109 -0.00146 -0.00004 -0.00004 -0.00008 153 8D+2 0.00650 0.00282 -0.00002 -0.00002 0.00002 154 8D-2 -0.00064 -0.00050 0.00063 0.00009 0.00001 155 8 N 1S 0.00466 0.00101 -0.00034 0.00050 0.00004 156 2S -0.01069 -0.00138 0.00104 -0.00105 -0.00008 157 3S -0.01970 -0.00377 -0.00008 -0.00269 -0.00016 158 4PX -0.02162 0.00098 0.00262 -0.00165 -0.00012 159 4PY -0.00100 0.00348 -0.00025 0.00042 0.00010 160 4PZ 0.00010 -0.00109 -0.00006 0.00004 -0.00042 161 5PX -0.02117 -0.00333 0.00082 -0.00204 -0.00014 162 5PY 0.01095 0.00567 0.00026 -0.00174 -0.00026 163 5PZ 0.00165 0.00015 0.00003 -0.00025 -0.00006 164 9 C 1S -0.00290 0.00080 0.00000 0.00021 0.00004 165 2S 0.00656 -0.00130 -0.00002 -0.00053 -0.00012 166 3S 0.02365 0.00947 0.00155 -0.00219 -0.00043 167 4PX 0.00760 0.01613 -0.00023 -0.00104 -0.00014 168 4PY -0.00074 -0.01456 -0.00052 0.00068 0.00017 169 4PZ 0.00014 -0.00176 -0.00012 0.00006 -0.00030 170 5PX 0.01172 0.00699 0.00031 -0.00088 -0.00025 171 5PY -0.00907 -0.00538 -0.00099 -0.00047 0.00006 172 5PZ -0.00103 -0.00050 -0.00015 -0.00005 -0.00002 173 10 C 1S 0.00177 0.00234 -0.00006 -0.00003 -0.00001 174 2S -0.00456 -0.00410 0.00011 -0.00001 0.00003 175 3S -0.00567 -0.00477 0.00051 0.00014 -0.00002 176 4PX -0.00784 -0.01497 0.00053 0.00029 0.00006 177 4PY -0.00052 -0.00835 -0.00003 0.00001 -0.00001 178 4PZ -0.00014 -0.00037 0.00001 -0.00001 0.00008 179 5PX -0.00707 -0.00142 -0.00062 -0.00075 -0.00004 180 5PY -0.00026 -0.00213 0.00019 0.00104 0.00011 181 5PZ -0.00006 0.00001 0.00002 0.00012 -0.00003 182 11 C 1S 0.00074 0.00036 -0.00001 0.00010 0.00001 183 2S -0.00161 -0.00036 -0.00001 -0.00024 -0.00002 184 3S -0.00775 -0.00183 -0.00014 -0.00099 -0.00004 185 4PX -0.00156 -0.00039 0.00001 -0.00031 -0.00002 186 4PY -0.00403 -0.00229 -0.00013 0.00004 0.00000 187 4PZ -0.00072 -0.00003 0.00006 0.00002 0.00030 188 5PX 0.00197 0.00017 -0.00015 0.00042 0.00004 189 5PY -0.00236 -0.00463 0.00058 0.00075 0.00007 190 5PZ -0.00045 -0.00051 0.00012 0.00011 0.00012 191 12 C 1S -0.00066 -0.00011 -0.00015 0.00007 0.00002 192 2S 0.00113 0.00169 0.00027 -0.00021 -0.00004 193 3S 0.00430 0.00685 0.00226 0.00000 -0.00007 194 4PX 0.00264 0.00711 0.00093 -0.00022 -0.00007 195 4PY -0.00034 -0.00548 -0.00023 0.00003 0.00000 196 4PZ 0.00010 -0.00144 -0.00003 0.00003 0.00009 197 5PX 0.00123 0.00079 0.00169 0.00017 -0.00005 198 5PY -0.00409 -0.00263 0.00030 0.00058 0.00008 199 5PZ -0.00037 -0.00041 0.00006 0.00008 0.00018 200 13 C 1S 0.00307 0.00276 0.00033 -0.00002 -0.00003 201 2S -0.00768 -0.00494 -0.00080 0.00000 0.00008 202 3S -0.03632 -0.01772 -0.00393 0.00075 0.00042 203 4PX -0.00978 -0.01012 -0.00098 -0.00010 0.00008 204 4PY -0.01648 -0.01449 -0.00013 -0.00122 0.00005 205 4PZ -0.00186 -0.00351 -0.00011 -0.00017 -0.00034 206 5PX -0.00784 -0.00392 0.00140 0.00160 0.00020 207 5PY -0.01091 -0.00636 -0.00168 -0.00084 0.00008 208 5PZ -0.00140 -0.00163 -0.00031 -0.00011 -0.00031 209 14 H 1S 0.00019 -0.00032 0.00010 0.00010 0.00001 210 2S 0.00263 0.00008 0.00022 0.00061 0.00004 211 15 H 1S 0.00366 0.00739 -0.00040 -0.00017 -0.00003 212 2S -0.00865 -0.00163 -0.00164 0.00079 0.00025 213 16 H 1S 0.00093 0.00510 -0.00017 0.00005 0.00001 214 2S 0.00054 0.00335 -0.00043 0.00052 0.00008 215 17 H 1S 0.00190 -0.00248 -0.00018 0.00017 0.00001 216 2S 0.00624 -0.00023 -0.00001 0.00024 -0.00004 217 18 H 1S -0.00212 -0.00620 -0.00026 -0.00002 0.00002 218 2S 0.02131 0.00606 0.00177 0.00048 -0.00017 51 52 53 54 55 51 5PX 0.02437 52 5PY -0.00092 0.01005 53 5PZ -0.00247 0.00082 0.00242 54 6PX 0.01262 -0.00155 -0.00124 0.02094 55 6PY 0.00191 0.00258 0.00014 0.00480 0.00450 56 6PZ -0.00097 0.00038 0.00053 -0.00143 -0.00005 57 7D 0 0.01373 -0.02574 -0.00214 0.01113 -0.03124 58 7D+1 0.00786 -0.00107 -0.00462 0.02779 0.01111 59 7D-1 -0.00151 0.00500 0.00702 0.00606 0.00936 60 7D+2 -0.02635 -0.02441 0.00135 -0.02845 -0.02329 61 7D-2 0.02885 -0.00163 -0.00015 0.03260 0.00951 62 8D 0 0.00396 -0.00678 -0.00064 0.00339 -0.00862 63 8D+1 0.00221 -0.00029 -0.00118 0.00810 0.00327 64 8D-1 -0.00047 0.00138 0.00169 0.00167 0.00268 65 8D+2 -0.00729 -0.00669 0.00037 -0.00770 -0.00648 66 8D-2 0.00812 -0.00052 -0.00009 0.00932 0.00259 67 4 Ag 1S 0.00495 0.00140 -0.00043 -0.00074 0.00083 68 2S 0.05208 -0.00384 -0.00652 0.02695 0.00584 69 3S 0.02526 -0.00546 -0.00310 0.01633 0.00397 70 4PX -0.00837 -0.00099 0.00086 -0.00224 0.00090 71 4PY 0.00205 0.00028 -0.00023 -0.00100 -0.00063 72 4PZ 0.00070 -0.00013 -0.00029 0.00043 -0.00001 73 5PX 0.01594 -0.00070 -0.00186 0.01310 0.00210 74 5PY 0.00038 -0.00100 -0.00032 0.00164 0.00018 75 5PZ -0.00199 0.00044 0.00037 -0.00154 0.00010 76 6PX 0.01047 -0.00212 -0.00129 0.01249 0.00314 77 6PY -0.00193 0.00075 -0.00002 -0.00530 -0.00236 78 6PZ -0.00144 0.00020 -0.00028 -0.00138 -0.00032 79 7D 0 -0.02284 -0.00250 0.00752 -0.01588 0.00292 80 7D+1 -0.01670 -0.00174 -0.01839 -0.02490 -0.01197 81 7D-1 -0.00064 0.00293 0.00171 0.00827 0.00682 82 7D+2 0.04772 -0.00163 -0.00852 0.00510 0.00089 83 7D-2 -0.00066 -0.01342 -0.00017 0.00315 0.01415 84 8D 0 -0.00672 -0.00076 0.00215 -0.00449 0.00075 85 8D+1 -0.00471 -0.00050 -0.00520 -0.00720 -0.00350 86 8D-1 -0.00025 0.00083 0.00046 0.00244 0.00200 87 8D+2 0.01286 -0.00043 -0.00232 0.00091 0.00007 88 8D-2 -0.00001 -0.00373 -0.00007 0.00094 0.00385 89 5 Ag 1S 0.00233 -0.00016 -0.00028 -0.00180 -0.00179 90 2S 0.02202 0.00675 -0.00094 0.00905 0.00065 91 3S 0.00284 0.00270 -0.00039 0.00299 -0.00200 92 4PX -0.00039 0.00020 0.00014 0.00060 0.00036 93 4PY -0.00785 0.00025 0.00125 -0.00894 -0.00335 94 4PZ 0.00118 -0.00021 0.00012 0.00167 0.00044 95 5PX 0.00153 0.00027 -0.00017 0.00029 0.00084 96 5PY 0.01902 -0.00200 -0.00312 0.01349 0.00101 97 5PZ -0.00245 0.00040 -0.00021 -0.00285 -0.00057 98 6PX 0.00057 0.00075 0.00016 -0.00044 0.00035 99 6PY -0.00656 0.00148 0.00055 -0.01069 -0.00244 100 6PZ 0.00088 -0.00018 0.00003 0.00130 0.00034 101 7D 0 0.00099 0.00116 -0.00020 -0.00113 -0.00415 102 7D+1 0.00144 -0.00244 0.00143 0.01096 0.00174 103 7D-1 -0.00080 0.00148 -0.00027 -0.00551 -0.00317 104 7D+2 0.00518 -0.00057 -0.00068 0.00650 0.00340 105 7D-2 0.00331 0.00288 0.00014 -0.00197 -0.00217 106 8D 0 0.00004 0.00006 -0.00001 -0.00049 -0.00112 107 8D+1 0.00032 -0.00070 0.00049 0.00318 0.00052 108 8D-1 -0.00034 0.00035 -0.00017 -0.00164 -0.00094 109 8D+2 0.00129 -0.00005 -0.00014 0.00187 0.00100 110 8D-2 0.00133 0.00079 -0.00002 -0.00053 -0.00048 111 6 Ag 1S -0.00059 -0.00071 0.00015 -0.00167 -0.00140 112 2S -0.02473 0.00186 0.00502 -0.02329 -0.00722 113 3S -0.01971 0.00403 0.00256 -0.02079 -0.00442 114 4PX 0.00299 -0.00352 -0.00078 0.00085 -0.00145 115 4PY -0.00216 0.00108 0.00026 -0.00090 -0.00041 116 4PZ 0.00089 -0.00075 0.00019 0.00032 -0.00035 117 5PX -0.00715 0.00680 0.00184 -0.00612 0.00078 118 5PY 0.00610 -0.00138 -0.00098 0.00199 -0.00006 119 5PZ -0.00203 0.00110 -0.00023 -0.00090 0.00046 120 6PX -0.00719 0.00183 0.00073 -0.00884 -0.00143 121 6PY -0.00087 0.00002 -0.00034 -0.00238 -0.00065 122 6PZ -0.00088 0.00007 0.00022 -0.00086 -0.00032 123 7D 0 0.00283 -0.00218 -0.00080 0.00902 -0.00293 124 7D+1 0.00116 -0.00013 -0.00057 -0.01615 -0.00762 125 7D-1 0.00033 0.00107 0.00084 -0.00321 0.00207 126 7D+2 -0.00050 0.00225 0.00005 0.00237 0.00313 127 7D-2 -0.00097 -0.00023 -0.00062 0.00499 0.00015 128 8D 0 0.00102 -0.00057 -0.00023 0.00281 -0.00071 129 8D+1 0.00040 -0.00009 -0.00009 -0.00466 -0.00224 130 8D-1 0.00008 0.00039 0.00010 -0.00087 0.00067 131 8D+2 0.00024 0.00066 -0.00003 0.00102 0.00100 132 8D-2 -0.00030 -0.00018 -0.00015 0.00153 0.00002 133 7 Ag 1S 0.00049 -0.00350 -0.00031 0.00214 -0.00044 134 2S 0.01431 -0.02593 -0.00408 0.02226 -0.00561 135 3S 0.01520 -0.01210 -0.00319 0.02025 -0.00144 136 4PX 0.00279 -0.00074 -0.00070 0.00158 -0.00011 137 4PY 0.00159 -0.00098 -0.00023 0.00068 -0.00014 138 4PZ 0.00082 -0.00016 0.00025 0.00025 -0.00012 139 5PX -0.00755 0.00531 0.00203 -0.00973 -0.00053 140 5PY -0.00531 0.00142 0.00071 -0.00259 -0.00052 141 5PZ -0.00202 0.00071 -0.00039 -0.00088 0.00015 142 6PX -0.00973 0.00259 0.00088 -0.01121 -0.00195 143 6PY 0.00053 -0.00052 0.00015 0.00195 0.00027 144 6PZ -0.00088 0.00034 0.00017 -0.00092 -0.00008 145 7D 0 -0.00320 0.00183 0.00012 0.00562 -0.00036 146 7D+1 -0.00049 0.00184 -0.00023 0.01202 0.00843 147 7D-1 0.00009 -0.00068 -0.00155 0.00082 0.00226 148 7D+2 -0.00029 0.00431 -0.00004 -0.00589 -0.00311 149 7D-2 0.00026 -0.00049 0.00000 0.00601 0.00235 150 8D 0 -0.00089 0.00067 0.00004 0.00130 -0.00001 151 8D+1 -0.00016 0.00053 0.00000 0.00355 0.00246 152 8D-1 0.00001 -0.00016 -0.00058 0.00034 0.00067 153 8D+2 -0.00025 0.00088 -0.00002 -0.00190 -0.00088 154 8D-2 0.00025 -0.00012 -0.00003 0.00186 0.00074 155 8 N 1S -0.00015 -0.00050 0.00001 -0.00444 -0.00155 156 2S 0.00048 0.00099 -0.00006 0.00752 0.00205 157 3S 0.00167 0.00225 -0.00010 0.01223 0.00371 158 4PX -0.00103 0.00067 -0.00036 0.01950 0.00520 159 4PY 0.00310 -0.00133 -0.00041 -0.02702 -0.00623 160 4PZ 0.00049 0.00027 0.00050 -0.00344 0.00009 161 5PX 0.00067 0.00183 -0.00014 0.01205 0.00364 162 5PY -0.00285 0.00181 0.00053 0.00541 0.00252 163 5PZ -0.00039 0.00045 0.00022 0.00074 0.00075 164 9 C 1S 0.00049 -0.00067 -0.00019 -0.00173 -0.00119 165 2S -0.00097 0.00222 0.00046 0.00363 0.00218 166 3S -0.00608 0.00676 0.00149 0.00584 0.00436 167 4PX -0.00350 0.00007 0.00026 0.00179 -0.00123 168 4PY 0.00068 0.00070 -0.00005 0.01451 0.00273 169 4PZ 0.00023 0.00017 0.00105 0.00271 0.00180 170 5PX -0.00306 -0.00012 0.00037 0.00492 0.00181 171 5PY 0.00101 -0.00127 -0.00032 0.00829 0.00174 172 5PZ 0.00023 -0.00017 0.00009 0.00146 0.00073 173 10 C 1S -0.00063 -0.00029 0.00002 0.00115 0.00020 174 2S 0.00113 0.00023 -0.00010 -0.00147 -0.00017 175 3S 0.00040 -0.00127 -0.00023 0.00439 0.00094 176 4PX 0.00243 0.00072 -0.00010 0.00540 0.00319 177 4PY 0.00075 0.00087 0.00004 0.00737 0.00368 178 4PZ 0.00010 -0.00003 0.00056 0.00177 0.00151 179 5PX 0.00132 -0.00109 -0.00027 0.00232 0.00035 180 5PY 0.00096 -0.00031 -0.00017 -0.00376 -0.00115 181 5PZ 0.00013 -0.00010 0.00036 -0.00019 0.00022 182 11 C 1S -0.00028 -0.00009 -0.00001 0.00297 0.00131 183 2S 0.00033 0.00011 0.00000 -0.00479 -0.00219 184 3S 0.00136 0.00097 -0.00011 -0.00226 -0.00129 185 4PX 0.00071 0.00011 -0.00004 -0.00931 -0.00391 186 4PY 0.00160 -0.00049 -0.00017 -0.01113 -0.00580 187 4PZ 0.00006 -0.00019 -0.00031 -0.00120 -0.00073 188 5PX 0.00024 -0.00010 0.00001 -0.00103 -0.00029 189 5PY 0.00042 0.00041 -0.00003 -0.00121 -0.00064 190 5PZ -0.00003 0.00000 -0.00020 -0.00013 -0.00011 191 12 C 1S 0.00027 -0.00029 -0.00006 -0.00005 0.00004 192 2S -0.00083 0.00056 0.00013 0.00228 0.00045 193 3S -0.00289 0.00039 0.00017 0.00018 -0.00009 194 4PX -0.00404 -0.00030 0.00024 0.01511 0.00755 195 4PY 0.00065 0.00122 0.00012 0.01620 0.00646 196 4PZ 0.00005 0.00026 -0.00045 0.00184 0.00014 197 5PX -0.00204 0.00112 0.00020 0.00122 0.00077 198 5PY 0.00167 0.00032 -0.00017 -0.00182 -0.00065 199 5PZ 0.00020 0.00005 -0.00033 -0.00030 -0.00039 200 13 C 1S -0.00075 0.00039 0.00009 0.00595 0.00169 201 2S 0.00194 -0.00128 -0.00031 -0.00921 -0.00209 202 3S 0.01022 -0.00393 -0.00146 -0.00824 -0.00371 203 4PX 0.00514 -0.00013 -0.00045 -0.02164 -0.00881 204 4PY 0.00124 0.00163 -0.00025 0.01512 0.00211 205 4PZ 0.00034 0.00060 0.00017 0.00162 -0.00010 206 5PX 0.00118 -0.00121 -0.00044 -0.00652 -0.00274 207 5PY 0.00208 -0.00072 -0.00033 0.00682 0.00143 208 5PZ 0.00039 0.00006 0.00026 0.00069 -0.00001 209 14 H 1S -0.00038 -0.00004 0.00003 0.00403 0.00175 210 2S -0.00066 -0.00034 0.00005 0.00463 0.00215 211 15 H 1S -0.00038 -0.00063 -0.00002 -0.00555 -0.00133 212 2S 0.00299 -0.00347 -0.00072 -0.00384 -0.00209 213 16 H 1S -0.00040 -0.00062 -0.00008 -0.00567 -0.00291 214 2S 0.00049 -0.00110 -0.00019 -0.00692 -0.00342 215 17 H 1S 0.00067 0.00070 0.00006 0.00317 0.00101 216 2S -0.00082 0.00044 0.00023 0.00224 0.00107 217 18 H 1S 0.00044 0.00029 -0.00003 -0.00568 -0.00297 218 2S -0.00482 0.00147 0.00076 -0.00762 -0.00249 56 57 58 59 60 56 6PZ 0.00093 57 7D 0 -0.00146 0.75133 58 7D+1 -0.01222 0.00024 0.75097 59 7D-1 0.01712 -0.00009 -0.00020 0.75109 60 7D+2 0.00137 -0.00037 0.00110 0.00077 0.74399 61 7D-2 0.00023 0.00071 -0.00023 0.00047 -0.00246 62 8D 0 -0.00044 0.20904 -0.00061 0.00061 -0.00053 63 8D+1 -0.00345 -0.00050 0.21311 -0.00009 0.00089 64 8D-1 0.00484 0.00048 -0.00010 0.21313 0.00044 65 8D+2 0.00035 -0.00058 0.00083 0.00035 0.20904 66 8D-2 0.00006 0.00032 -0.00032 -0.00007 -0.00035 67 4 Ag 1S -0.00023 0.00030 0.00004 -0.00025 -0.00050 68 2S -0.00042 -0.00240 -0.00263 -0.00253 0.01436 69 3S -0.00055 -0.03545 -0.01416 0.00308 0.05549 70 4PX 0.00035 -0.00772 -0.00539 -0.00021 0.01779 71 4PY 0.00023 0.00021 0.00048 0.00128 -0.00298 72 4PZ 0.00052 0.00264 -0.00664 -0.00005 -0.00289 73 5PX -0.00153 0.02177 0.01631 -0.00051 -0.04900 74 5PY -0.00021 -0.00264 -0.00180 -0.00278 0.00006 75 5PZ -0.00026 -0.00754 0.01852 0.00146 0.00849 76 6PX -0.00107 0.00821 0.02173 0.00577 -0.00141 77 6PY 0.00037 0.00698 -0.01212 -0.00570 -0.00159 78 6PZ -0.00026 -0.00017 0.00424 -0.00255 0.00244 79 7D 0 0.00077 -0.00922 -0.00900 0.00025 0.00750 80 7D+1 -0.00475 -0.00905 0.02218 -0.00030 0.00889 81 7D-1 -0.00236 -0.00015 0.00001 -0.00590 -0.00068 82 7D+2 -0.00268 0.00752 0.00865 0.00039 -0.02531 83 7D-2 -0.00102 0.00190 0.00045 -0.00435 0.00006 84 8D 0 0.00017 -0.00051 -0.00040 0.00020 -0.00045 85 8D+1 -0.00127 -0.00049 0.00067 -0.00047 0.00042 86 8D-1 -0.00061 -0.00026 0.00048 -0.00067 -0.00042 87 8D+2 -0.00071 0.00059 0.00033 0.00035 -0.00314 88 8D-2 -0.00030 0.00149 -0.00018 -0.00049 0.00170 89 5 Ag 1S 0.00001 -0.00056 -0.00001 0.00031 -0.00074 90 2S 0.00015 0.00356 0.00322 0.00171 -0.01806 91 3S 0.00024 0.01759 -0.01715 -0.00359 -0.00993 92 4PX 0.00016 0.00031 -0.00014 -0.00013 0.00162 93 4PY 0.00075 -0.00126 -0.00122 -0.00005 0.00301 94 4PZ -0.00008 0.00042 -0.00049 0.00036 -0.00031 95 5PX -0.00032 0.00025 0.00459 0.00028 -0.00248 96 5PY -0.00087 0.00391 0.00001 0.00060 -0.00382 97 5PZ 0.00021 -0.00009 -0.00137 0.00106 -0.00015 98 6PX 0.00007 -0.00322 0.00027 -0.00027 -0.00106 99 6PY 0.00081 -0.00686 -0.02096 -0.00449 -0.00829 100 6PZ 0.00019 -0.00074 -0.00261 0.00299 0.00021 101 7D 0 -0.00028 -0.00015 0.00022 0.00007 0.00171 102 7D+1 0.00328 -0.00059 0.00185 -0.00220 -0.00014 103 7D-1 -0.00239 0.00064 -0.00189 -0.00040 -0.00086 104 7D+2 -0.00007 0.00077 0.00110 0.00026 -0.00212 105 7D-2 -0.00023 -0.00185 -0.00021 0.00061 0.00012 106 8D 0 -0.00008 0.00034 0.00046 -0.00002 0.00053 107 8D+1 0.00088 -0.00033 0.00149 -0.00119 0.00022 108 8D-1 -0.00067 0.00029 -0.00096 0.00017 -0.00043 109 8D+2 -0.00001 0.00016 -0.00004 0.00014 -0.00097 110 8D-2 -0.00006 -0.00095 0.00045 -0.00003 -0.00007 111 6 Ag 1S 0.00013 -0.00136 -0.00017 -0.00001 0.00033 112 2S 0.00144 -0.00281 -0.00323 -0.00021 0.01198 113 3S 0.00166 0.01401 -0.01075 0.00820 -0.00288 114 4PX -0.00012 0.00138 0.00025 -0.00061 0.00224 115 4PY 0.00004 -0.00132 -0.00043 0.00035 0.00017 116 4PZ -0.00002 0.00040 -0.00032 0.00060 0.00024 117 5PX 0.00075 -0.00245 0.00141 0.00061 -0.00241 118 5PY -0.00004 0.00192 -0.00031 0.00137 -0.00214 119 5PZ 0.00021 -0.00082 0.00052 -0.00090 -0.00015 120 6PX 0.00057 -0.00493 -0.01369 -0.00157 -0.00270 121 6PY 0.00026 0.00405 -0.00743 0.00304 -0.00301 122 6PZ 0.00005 0.00110 -0.00110 0.00001 -0.00044 123 7D 0 0.00087 0.00110 0.00058 -0.00084 0.00012 124 7D+1 0.00095 -0.00057 0.00060 -0.00143 -0.00076 125 7D-1 -0.00018 0.00080 -0.00135 0.00220 0.00008 126 7D+2 -0.00032 -0.00012 0.00040 -0.00007 -0.00060 127 7D-2 0.00057 0.00035 0.00049 -0.00082 -0.00003 128 8D 0 0.00023 0.00030 0.00037 -0.00009 -0.00057 129 8D+1 0.00027 -0.00010 0.00031 -0.00020 -0.00006 130 8D-1 -0.00005 0.00001 -0.00014 0.00049 -0.00011 131 8D+2 -0.00010 -0.00009 0.00002 -0.00007 -0.00091 132 8D-2 0.00016 0.00004 0.00010 -0.00002 0.00024 133 7 Ag 1S -0.00022 -0.00031 -0.00034 0.00000 0.00099 134 2S -0.00319 0.00791 -0.00040 -0.00258 0.01726 135 3S -0.00250 0.01508 0.01802 -0.00466 0.00751 136 4PX -0.00014 0.00069 0.00021 -0.00014 -0.00072 137 4PY -0.00009 -0.00028 -0.00010 -0.00024 0.00214 138 4PZ -0.00007 0.00018 0.00010 0.00080 0.00002 139 5PX 0.00088 -0.00320 0.00048 0.00009 -0.00028 140 5PY 0.00034 -0.00183 0.00185 0.00070 -0.00431 141 5PZ 0.00017 -0.00012 -0.00023 0.00155 0.00005 142 6PX 0.00092 0.00562 -0.01217 0.00068 -0.00595 143 6PY -0.00008 0.00036 0.00852 -0.00216 0.00314 144 6PZ 0.00031 -0.00083 -0.00037 0.00584 0.00050 145 7D 0 0.00084 -0.00026 0.00003 0.00070 -0.00276 146 7D+1 -0.00035 -0.00003 -0.00183 -0.00003 -0.00055 147 7D-1 -0.00585 0.00071 0.00003 0.00330 0.00111 148 7D+2 -0.00051 -0.00276 0.00055 0.00112 -0.00710 149 7D-2 -0.00152 -0.00012 -0.00011 -0.00011 0.00105 150 8D 0 0.00030 0.00040 -0.00019 0.00030 -0.00028 151 8D+1 -0.00009 -0.00003 -0.00044 0.00003 -0.00013 152 8D-1 -0.00164 0.00033 0.00000 0.00228 0.00036 153 8D+2 -0.00011 -0.00092 0.00014 0.00042 -0.00256 154 8D-2 -0.00045 -0.00032 -0.00006 0.00001 0.00024 155 8 N 1S 0.00032 -0.00028 0.00021 -0.00002 0.00103 156 2S -0.00061 0.00021 -0.00063 0.00006 -0.00234 157 3S -0.00089 0.00228 0.00042 0.00028 -0.00538 158 4PX -0.00131 0.00213 -0.00105 -0.00007 -0.00404 159 4PY 0.00154 0.00028 -0.00024 -0.00017 0.00125 160 4PZ -0.00160 0.00004 0.00094 0.00061 0.00034 161 5PX -0.00084 -0.00048 -0.00203 0.00026 -0.00661 162 5PY -0.00009 -0.00139 0.00026 0.00073 -0.01245 163 5PZ -0.00075 -0.00023 0.00276 0.00107 -0.00126 164 9 C 1S 0.00011 0.00039 -0.00005 -0.00008 0.00039 165 2S -0.00007 -0.00126 0.00012 0.00024 -0.00105 166 3S 0.00016 -0.00233 -0.00008 0.00086 -0.00979 167 4PX -0.00041 -0.00135 0.00016 0.00029 -0.00187 168 4PY -0.00006 0.00008 0.00026 -0.00033 0.00067 169 4PZ -0.00345 0.00021 0.00067 0.00173 0.00003 170 5PX -0.00014 -0.00191 0.00061 0.00062 -0.00998 171 5PY -0.00045 -0.00047 -0.00015 0.00043 -0.01217 172 5PZ -0.00120 -0.00006 0.00045 0.00169 -0.00124 173 10 C 1S -0.00003 -0.00019 0.00005 0.00002 0.00004 174 2S 0.00001 0.00065 0.00001 -0.00006 -0.00032 175 3S -0.00026 -0.00171 -0.00099 0.00030 -0.00079 176 4PX 0.00003 0.00101 -0.00025 -0.00014 0.00010 177 4PY -0.00036 -0.00001 0.00007 -0.00003 0.00000 178 4PZ -0.00263 0.00005 -0.00039 0.00019 -0.00012 179 5PX -0.00027 0.00057 0.00033 -0.00004 -0.00537 180 5PY 0.00028 0.00106 -0.00055 -0.00054 0.01052 181 5PZ -0.00089 0.00013 -0.00017 -0.00033 0.00119 182 11 C 1S -0.00005 -0.00005 0.00001 -0.00001 0.00036 183 2S 0.00008 -0.00009 0.00006 0.00006 -0.00058 184 3S -0.00002 0.00117 -0.00120 -0.00005 -0.00660 185 4PX 0.00025 0.00021 0.00001 0.00004 -0.00115 186 4PY 0.00093 0.00060 0.00017 0.00016 -0.00062 187 4PZ 0.00004 -0.00008 -0.00082 -0.00169 -0.00009 188 5PX 0.00010 0.00261 0.00087 -0.00022 -0.00159 189 5PY 0.00017 -0.00046 -0.00123 0.00015 0.00553 190 5PZ 0.00005 -0.00010 -0.00118 -0.00063 0.00072 191 12 C 1S 0.00005 0.00018 0.00007 -0.00002 -0.00007 192 2S -0.00019 0.00014 -0.00003 0.00003 -0.00090 193 3S -0.00016 -0.00481 -0.00089 0.00035 0.00800 194 4PX -0.00119 -0.00070 -0.00029 0.00006 0.00052 195 4PY -0.00098 -0.00022 -0.00004 0.00003 0.00017 196 4PZ 0.00185 -0.00005 0.00028 -0.00022 0.00008 197 5PX -0.00007 -0.00334 -0.00190 0.00042 0.00696 198 5PY 0.00000 0.00172 -0.00225 -0.00063 0.00428 199 5PZ 0.00083 0.00001 0.00127 -0.00075 0.00078 200 13 C 1S -0.00026 -0.00051 -0.00008 0.00003 0.00068 201 2S 0.00034 -0.00003 0.00027 0.00008 -0.00038 202 3S 0.00004 0.01141 0.00066 -0.00148 -0.00782 203 4PX 0.00146 0.00148 0.00031 -0.00004 -0.00254 204 4PY -0.00073 0.00136 0.00001 -0.00012 -0.00612 205 4PZ 0.00131 0.00031 0.00155 0.00196 -0.00072 206 5PX 0.00018 -0.00037 -0.00084 0.00005 0.01013 207 5PY -0.00061 0.00378 0.00376 0.00059 -0.01341 208 5PZ 0.00065 0.00069 -0.00102 0.00178 -0.00190 209 14 H 1S -0.00016 -0.00006 -0.00005 -0.00002 0.00044 210 2S -0.00015 0.00125 0.00045 -0.00019 0.00113 211 15 H 1S 0.00007 -0.00049 0.00012 0.00003 0.00038 212 2S -0.00021 0.00062 -0.00013 -0.00006 0.00050 213 16 H 1S 0.00035 -0.00004 0.00010 0.00000 0.00008 214 2S 0.00038 0.00088 0.00003 -0.00038 0.00416 215 17 H 1S -0.00006 -0.00001 0.00004 -0.00003 0.00047 216 2S 0.00000 -0.00141 0.00050 0.00032 0.00106 217 18 H 1S 0.00055 0.00105 0.00027 -0.00001 -0.00177 218 2S 0.00093 -0.00675 -0.00203 0.00003 0.01035 61 62 63 64 65 61 7D-2 0.74001 62 8D 0 0.00056 0.05829 63 8D+1 -0.00033 -0.00033 0.06057 64 8D-1 -0.00011 0.00031 -0.00003 0.06055 65 8D+2 -0.00071 -0.00028 0.00040 0.00016 0.05884 66 8D-2 0.20683 0.00020 -0.00016 -0.00009 -0.00012 67 4 Ag 1S 0.00162 -0.00068 -0.00044 -0.00013 0.00187 68 2S 0.01723 -0.00049 -0.00041 -0.00076 0.00314 69 3S 0.02533 -0.00919 -0.00375 0.00086 0.01518 70 4PX -0.00118 -0.00153 -0.00100 0.00002 0.00301 71 4PY -0.00840 0.00013 0.00012 0.00033 -0.00079 72 4PZ 0.00013 0.00058 -0.00166 0.00003 -0.00052 73 5PX -0.00098 0.00654 0.00466 -0.00019 -0.01368 74 5PY 0.01282 -0.00083 -0.00053 -0.00079 0.00004 75 5PZ -0.00032 -0.00217 0.00527 0.00039 0.00238 76 6PX 0.00261 0.00231 0.00629 0.00170 -0.00003 77 6PY -0.01422 0.00188 -0.00356 -0.00167 -0.00066 78 6PZ -0.00110 0.00000 0.00112 -0.00067 0.00065 79 7D 0 -0.00190 -0.00054 -0.00047 0.00030 0.00053 80 7D+1 -0.00057 -0.00050 0.00077 -0.00054 0.00050 81 7D-1 -0.00445 -0.00016 0.00045 -0.00071 -0.00042 82 7D+2 -0.00013 -0.00033 0.00040 0.00035 -0.00342 83 7D-2 0.02829 0.00136 0.00005 -0.00063 0.00067 84 8D 0 -0.00128 0.00042 0.00047 0.00012 -0.00053 85 8D+1 -0.00003 0.00044 -0.00139 -0.00026 -0.00044 86 8D-1 -0.00065 -0.00011 0.00026 0.00009 -0.00018 87 8D+2 -0.00115 -0.00049 -0.00048 0.00017 0.00016 88 8D-2 0.00571 0.00067 -0.00008 0.00003 0.00065 89 5 Ag 1S 0.00068 -0.00047 -0.00019 0.00013 0.00002 90 2S 0.00678 0.00199 0.00118 0.00024 -0.00584 91 3S -0.00291 0.00507 -0.00504 -0.00121 -0.00299 92 4PX -0.00122 0.00035 0.00011 -0.00009 0.00027 93 4PY 0.00109 -0.00054 -0.00040 0.00006 0.00105 94 4PZ -0.00003 0.00009 -0.00002 0.00006 -0.00010 95 5PX 0.00386 -0.00006 0.00125 0.00015 -0.00062 96 5PY 0.00118 0.00122 0.00001 0.00011 -0.00125 97 5PZ 0.00059 0.00000 -0.00052 0.00033 -0.00003 98 6PX 0.00050 -0.00077 0.00011 -0.00009 -0.00043 99 6PY -0.01130 -0.00213 -0.00613 -0.00126 -0.00253 100 6PZ 0.00100 -0.00023 -0.00070 0.00082 0.00009 101 7D 0 -0.00203 0.00032 0.00011 0.00002 0.00066 102 7D+1 -0.00007 -0.00061 0.00138 -0.00117 0.00016 103 7D-1 -0.00025 0.00041 -0.00102 0.00018 -0.00043 104 7D+2 0.00579 -0.00017 0.00024 0.00012 -0.00138 105 7D-2 -0.00449 -0.00028 0.00035 0.00010 0.00033 106 8D 0 0.00011 0.00018 0.00015 0.00000 0.00022 107 8D+1 -0.00027 -0.00022 0.00068 -0.00050 0.00011 108 8D-1 0.00021 0.00016 -0.00044 0.00012 -0.00018 109 8D+2 0.00144 -0.00004 -0.00002 0.00005 -0.00051 110 8D-2 -0.00209 -0.00023 0.00023 -0.00002 0.00008 111 6 Ag 1S -0.00019 -0.00040 -0.00005 -0.00007 0.00024 112 2S 0.01018 0.00006 -0.00084 -0.00020 0.00363 113 3S -0.00691 0.00392 -0.00335 0.00253 -0.00087 114 4PX 0.00130 0.00029 0.00000 -0.00009 0.00062 115 4PY -0.00170 -0.00011 -0.00008 -0.00004 0.00037 116 4PZ 0.00046 0.00003 -0.00001 0.00004 0.00001 117 5PX -0.00022 -0.00082 0.00045 0.00014 -0.00084 118 5PY -0.00012 0.00054 -0.00011 0.00047 -0.00071 119 5PZ -0.00064 -0.00023 0.00008 -0.00013 -0.00004 120 6PX -0.00917 -0.00155 -0.00400 -0.00041 -0.00088 121 6PY -0.00363 0.00105 -0.00220 0.00095 -0.00095 122 6PZ 0.00019 0.00031 -0.00032 0.00000 -0.00012 123 7D 0 0.00038 0.00029 0.00010 0.00000 -0.00021 124 7D+1 -0.00062 -0.00034 0.00028 -0.00014 -0.00005 125 7D-1 0.00058 0.00004 -0.00017 0.00048 -0.00002 126 7D+2 -0.00186 -0.00047 0.00001 0.00006 -0.00093 127 7D-2 0.00001 -0.00070 -0.00003 -0.00006 0.00011 128 8D 0 -0.00061 0.00008 0.00010 0.00003 -0.00023 129 8D+1 -0.00001 -0.00009 0.00013 0.00000 0.00003 130 8D-1 0.00004 -0.00004 0.00000 0.00013 -0.00004 131 8D+2 -0.00027 -0.00014 -0.00002 0.00000 -0.00049 132 8D-2 0.00014 -0.00020 -0.00001 0.00003 0.00012 133 7 Ag 1S 0.00010 -0.00056 -0.00005 0.00010 -0.00023 134 2S -0.00044 0.00380 0.00008 -0.00109 0.00650 135 3S -0.00017 0.00486 0.00541 -0.00143 0.00284 136 4PX -0.00260 0.00020 0.00007 -0.00004 -0.00002 137 4PY 0.00048 -0.00035 -0.00002 0.00004 0.00002 138 4PZ 0.00003 0.00001 -0.00001 0.00008 -0.00002 139 5PX -0.00027 -0.00089 0.00016 0.00001 -0.00025 140 5PY -0.00049 -0.00067 0.00053 0.00016 -0.00088 141 5PZ 0.00000 -0.00004 0.00000 0.00058 0.00003 142 6PX -0.00599 0.00130 -0.00360 0.00029 -0.00192 143 6PY 0.00234 0.00001 0.00249 -0.00064 0.00089 144 6PZ -0.00152 -0.00030 -0.00009 0.00163 0.00011 145 7D 0 0.00012 0.00040 0.00003 0.00033 -0.00092 146 7D+1 -0.00010 0.00019 -0.00044 0.00000 -0.00014 147 7D-1 0.00011 0.00030 -0.00003 0.00228 0.00042 148 7D+2 -0.00105 -0.00028 0.00013 0.00036 -0.00256 149 7D-2 -0.00041 -0.00004 -0.00014 -0.00006 0.00046 150 8D 0 0.00004 0.00024 -0.00005 0.00013 -0.00015 151 8D+1 -0.00014 0.00005 -0.00013 0.00000 -0.00004 152 8D-1 0.00006 0.00013 0.00000 0.00106 0.00014 153 8D+2 -0.00046 -0.00015 0.00003 0.00014 -0.00092 154 8D-2 -0.00116 -0.00008 -0.00004 0.00000 0.00011 155 8 N 1S 0.00201 -0.00023 0.00009 0.00000 0.00033 156 2S -0.00494 0.00029 -0.00023 0.00000 -0.00064 157 3S -0.00614 0.00106 0.00006 0.00005 -0.00151 158 4PX -0.01086 0.00123 -0.00045 -0.00011 -0.00090 159 4PY -0.00110 -0.00017 -0.00008 0.00009 -0.00136 160 4PZ -0.00020 0.00002 0.00020 0.00025 -0.00006 161 5PX -0.00361 0.00020 -0.00064 0.00004 -0.00182 162 5PY 0.00667 -0.00040 0.00006 0.00016 -0.00313 163 5PZ 0.00081 -0.00005 0.00077 0.00035 -0.00027 164 9 C 1S -0.00089 0.00015 -0.00002 -0.00003 0.00011 165 2S 0.00239 -0.00040 0.00005 0.00007 -0.00015 166 3S 0.00638 -0.00074 -0.00004 0.00022 -0.00222 167 4PX 0.00248 -0.00053 0.00006 0.00007 0.00023 168 4PY 0.00247 0.00020 0.00012 -0.00017 0.00119 169 4PZ 0.00044 0.00007 0.00019 0.00036 0.00017 170 5PX 0.00704 -0.00064 0.00015 0.00014 -0.00252 171 5PY 0.00515 0.00002 -0.00005 0.00007 -0.00305 172 5PZ 0.00077 0.00000 0.00018 0.00048 -0.00028 173 10 C 1S 0.00055 -0.00010 0.00002 0.00001 0.00004 174 2S -0.00147 0.00028 0.00000 -0.00002 -0.00021 175 3S -0.00341 -0.00035 -0.00031 0.00006 -0.00030 176 4PX -0.00311 0.00045 -0.00010 -0.00004 -0.00045 177 4PY 0.00001 0.00015 0.00002 -0.00001 0.00010 178 4PZ 0.00010 0.00000 -0.00010 -0.00007 -0.00002 179 5PX 0.00237 0.00018 0.00009 -0.00003 -0.00154 180 5PY -0.00576 0.00025 -0.00015 -0.00011 0.00270 181 5PZ -0.00073 0.00001 -0.00007 -0.00018 0.00029 182 11 C 1S 0.00005 0.00002 -0.00001 -0.00001 0.00006 183 2S -0.00024 -0.00008 0.00003 0.00003 -0.00014 184 3S -0.00053 0.00038 -0.00034 0.00000 -0.00188 185 4PX -0.00021 -0.00003 0.00001 0.00003 -0.00024 186 4PY -0.00011 0.00001 0.00006 0.00009 -0.00037 187 4PZ -0.00012 -0.00006 -0.00024 -0.00050 -0.00007 188 5PX 0.00290 0.00072 0.00025 -0.00007 -0.00043 189 5PY -0.00633 -0.00007 -0.00036 0.00006 0.00143 190 5PZ -0.00083 -0.00002 -0.00033 -0.00016 0.00018 191 12 C 1S 0.00030 0.00001 0.00002 0.00002 -0.00028 192 2S -0.00016 0.00011 -0.00001 -0.00003 0.00018 193 3S -0.00998 -0.00136 -0.00028 0.00006 0.00269 194 4PX -0.00181 -0.00018 -0.00010 -0.00007 0.00096 195 4PY 0.00016 0.00035 -0.00002 -0.00004 0.00007 196 4PZ -0.00005 0.00005 0.00000 -0.00007 0.00000 197 5PX -0.00935 -0.00091 -0.00056 0.00012 0.00206 198 5PY -0.00547 0.00056 -0.00065 -0.00017 0.00099 199 5PZ -0.00088 0.00001 0.00036 -0.00019 0.00018 200 13 C 1S -0.00017 -0.00008 -0.00006 -0.00001 0.00027 201 2S 0.00013 -0.00013 0.00012 0.00005 -0.00032 202 3S 0.00221 0.00329 0.00025 -0.00037 -0.00300 203 4PX 0.00034 0.00035 0.00011 0.00012 -0.00199 204 4PY -0.00130 0.00080 0.00003 -0.00012 -0.00082 205 4PZ -0.00008 0.00018 0.00030 0.00051 -0.00008 206 5PX -0.01515 -0.00011 -0.00024 0.00005 0.00267 207 5PY 0.00569 0.00123 0.00110 0.00014 -0.00349 208 5PZ 0.00088 0.00023 -0.00038 0.00044 -0.00050 209 14 H 1S -0.00034 0.00002 -0.00002 -0.00001 0.00011 210 2S 0.00104 0.00037 0.00012 -0.00007 0.00035 211 15 H 1S 0.00116 -0.00029 0.00004 0.00005 -0.00011 212 2S 0.00230 0.00014 -0.00002 0.00000 -0.00006 213 16 H 1S 0.00065 -0.00010 0.00004 0.00000 0.00010 214 2S 0.00002 0.00010 0.00002 -0.00009 0.00116 215 17 H 1S 0.00055 0.00016 0.00001 -0.00002 0.00006 216 2S 0.00231 -0.00034 0.00014 0.00009 0.00025 217 18 H 1S 0.00060 0.00027 0.00011 0.00002 -0.00047 218 2S 0.00293 -0.00214 -0.00057 0.00003 0.00303 66 67 68 69 70 66 8D-2 0.05787 67 4 Ag 1S 0.00028 0.98828 68 2S 0.00649 -0.00695 0.26886 69 3S 0.00774 0.00571 0.12657 0.09605 70 4PX -0.00027 -0.00041 -0.00458 -0.00356 1.00178 71 4PY -0.00186 0.00122 0.01854 0.01167 -0.00038 72 4PZ 0.00002 -0.00006 -0.00124 -0.00022 -0.00034 73 5PX -0.00017 0.00405 0.02512 0.01548 -0.00628 74 5PY 0.00352 0.00792 -0.00763 -0.00857 0.00110 75 5PZ -0.00010 -0.00121 -0.00246 -0.00160 0.00111 76 6PX 0.00074 0.00209 0.02350 0.01346 -0.00054 77 6PY -0.00389 -0.00200 -0.00390 -0.00895 -0.00096 78 6PZ -0.00031 0.00031 -0.00421 -0.00128 0.00001 79 7D 0 -0.00117 -0.00146 0.02142 0.09185 0.00092 80 7D+1 0.00020 -0.00046 0.00052 0.01094 0.00030 81 7D-1 -0.00048 -0.00020 0.00300 0.01789 0.00020 82 7D+2 -0.00181 0.00058 0.00486 0.00838 -0.00208 83 7D-2 0.00564 0.00026 0.00792 0.02687 -0.00025 84 8D 0 -0.00056 0.00236 0.00282 0.02327 -0.00017 85 8D+1 0.00010 0.00019 -0.00011 0.00291 -0.00014 86 8D-1 0.00004 0.00039 0.00044 0.00484 0.00008 87 8D+2 -0.00081 0.00078 0.00002 0.00163 0.00047 88 8D-2 0.00096 0.00002 0.00238 0.00774 -0.00022 89 5 Ag 1S -0.00031 0.00104 0.00142 -0.00091 -0.00014 90 2S 0.00325 0.00192 0.11260 0.02798 -0.00727 91 3S -0.00033 -0.00154 0.01018 -0.01505 0.00139 92 4PX 0.00007 0.00026 0.01038 0.00192 -0.00019 93 4PY -0.00014 -0.00122 -0.03423 -0.01580 0.00032 94 4PZ 0.00004 0.00015 0.00353 0.00214 -0.00017 95 5PX 0.00082 -0.00082 -0.00723 0.00097 -0.00104 96 5PY 0.00088 0.00800 0.06994 0.03347 -0.00129 97 5PZ 0.00008 -0.00074 -0.00737 -0.00443 0.00029 98 6PX 0.00018 0.00079 0.00532 0.00535 -0.00097 99 6PY -0.00333 -0.00542 -0.01961 -0.01798 -0.00172 100 6PZ 0.00028 0.00031 0.00312 0.00224 0.00040 101 7D 0 -0.00054 0.00038 -0.01020 -0.04804 0.00486 102 7D+1 -0.00047 -0.00015 -0.00022 0.01399 -0.00012 103 7D-1 0.00028 -0.00024 -0.00375 -0.00500 0.00189 104 7D+2 0.00139 -0.00096 -0.02629 -0.05297 0.01388 105 7D-2 -0.00161 0.00190 -0.00301 -0.04249 0.00408 106 8D 0 0.00001 -0.00097 -0.00394 -0.01312 0.00095 107 8D+1 -0.00020 0.00016 -0.00028 0.00392 0.00006 108 8D-1 0.00015 -0.00033 -0.00120 -0.00118 0.00036 109 8D+2 0.00034 -0.00153 -0.00734 -0.01456 0.00276 110 8D-2 -0.00070 -0.00181 0.00100 -0.01098 0.00045 111 6 Ag 1S 0.00004 0.00129 -0.00392 0.00037 0.00025 112 2S 0.00275 -0.00391 -0.09940 -0.06316 0.00105 113 3S -0.00227 0.00037 -0.06317 -0.04024 0.00415 114 4PX 0.00007 0.00025 0.00105 0.00414 -0.00009 115 4PY -0.00015 0.00028 -0.00808 0.00168 0.00069 116 4PZ 0.00003 0.00003 0.00128 0.00051 -0.00024 117 5PX -0.00014 -0.00038 -0.00912 -0.01124 0.00100 118 5PY 0.00007 0.00286 0.02382 0.00998 -0.00122 119 5PZ -0.00018 -0.00029 -0.00410 -0.00285 0.00059 120 6PX -0.00276 -0.00386 -0.02119 -0.01690 -0.00042 121 6PY -0.00104 -0.00047 0.00222 -0.00008 -0.00051 122 6PZ 0.00005 -0.00028 -0.00328 -0.00251 0.00006 123 7D 0 0.00003 -0.00022 0.00820 0.01530 -0.00081 124 7D+1 -0.00016 0.00037 0.00092 -0.01782 0.00005 125 7D-1 0.00002 0.00006 0.00292 0.00440 -0.00026 126 7D+2 -0.00011 0.00110 0.01471 0.00884 -0.00037 127 7D-2 0.00002 0.00000 -0.00471 -0.00418 0.00264 128 8D 0 -0.00018 -0.00041 0.00405 0.00499 -0.00011 129 8D+1 -0.00001 0.00007 0.00020 -0.00529 0.00002 130 8D-1 -0.00002 -0.00008 0.00130 0.00141 -0.00005 131 8D+2 0.00006 -0.00012 0.00645 0.00376 -0.00030 132 8D-2 0.00005 -0.00011 -0.00125 -0.00086 0.00062 133 7 Ag 1S 0.00005 0.00132 0.00184 0.00459 -0.00047 134 2S 0.00065 0.00170 -0.00237 0.03377 -0.00729 135 3S 0.00050 0.00533 0.03780 0.03786 -0.00568 136 4PX -0.00063 0.00063 0.01093 0.00799 -0.00105 137 4PY 0.00009 0.00021 0.00037 0.00158 -0.00123 138 4PZ 0.00001 0.00010 0.00211 0.00031 -0.00027 139 5PX -0.00025 -0.00060 -0.02473 -0.01971 0.00299 140 5PY -0.00012 0.00071 -0.00186 -0.00402 0.00352 141 5PZ -0.00003 -0.00015 -0.00500 -0.00255 0.00078 142 6PX -0.00186 -0.00167 -0.02329 -0.02079 0.00085 143 6PY 0.00074 0.00140 0.00722 0.00441 0.00145 144 6PZ -0.00045 -0.00013 -0.00144 -0.00166 0.00012 145 7D 0 0.00032 -0.00136 -0.00281 0.01400 0.00138 146 7D+1 -0.00006 0.00016 0.00322 0.01078 -0.00025 147 7D-1 -0.00001 -0.00001 -0.00020 0.00822 -0.00061 148 7D+2 -0.00024 0.00033 0.01199 -0.00288 0.00224 149 7D-2 -0.00116 0.00019 -0.01018 0.00690 -0.00129 150 8D 0 0.00008 -0.00040 0.00006 0.00392 0.00029 151 8D+1 -0.00004 0.00005 0.00084 0.00336 0.00000 152 8D-1 0.00000 -0.00008 -0.00020 0.00254 -0.00009 153 8D+2 -0.00011 0.00024 0.00363 -0.00087 0.00062 154 8D-2 -0.00063 -0.00004 -0.00275 0.00227 -0.00007 155 8 N 1S 0.00087 -0.00014 -0.00107 0.00132 0.00076 156 2S -0.00193 0.00033 0.00221 -0.00228 -0.00180 157 3S -0.00237 -0.00043 0.00532 -0.00237 -0.00281 158 4PX -0.00399 0.00019 0.00315 -0.00615 -0.00396 159 4PY -0.00050 0.00014 0.00032 -0.00812 -0.00013 160 4PZ -0.00010 0.00003 -0.00013 -0.00442 0.00000 161 5PX -0.00149 0.00089 0.00299 -0.00300 -0.00342 162 5PY 0.00185 -0.00030 -0.00566 -0.00473 0.00090 163 5PZ 0.00022 -0.00005 -0.00101 -0.00224 0.00014 164 9 C 1S -0.00030 0.00004 0.00093 -0.00045 -0.00038 165 2S 0.00070 -0.00017 -0.00248 0.00066 0.00095 166 3S 0.00176 -0.00072 -0.01201 -0.00894 0.00250 167 4PX 0.00123 -0.00013 -0.00234 -0.00598 0.00115 168 4PY 0.00069 0.00005 0.00227 0.01398 0.00014 169 4PZ 0.00010 0.00005 0.00068 -0.00007 0.00002 170 5PX 0.00200 0.00024 -0.00357 -0.00291 0.00076 171 5PY 0.00149 0.00073 0.00014 0.00300 -0.00126 172 5PZ 0.00021 0.00006 0.00045 -0.00014 -0.00018 173 10 C 1S 0.00030 0.00007 -0.00035 -0.00163 0.00025 174 2S -0.00062 -0.00009 0.00131 0.00202 -0.00066 175 3S -0.00123 0.00070 0.00152 0.00316 -0.00117 176 4PX -0.00135 0.00016 0.00212 0.00579 -0.00132 177 4PY -0.00012 -0.00002 0.00020 0.00202 -0.00005 178 4PZ -0.00001 0.00002 0.00013 -0.00016 -0.00001 179 5PX 0.00065 0.00046 0.00376 0.00137 -0.00109 180 5PY -0.00163 -0.00019 0.00172 0.00127 0.00033 181 5PZ -0.00021 0.00001 0.00031 0.00027 0.00004 182 11 C 1S 0.00005 0.00004 -0.00014 -0.00112 0.00009 183 2S -0.00010 -0.00008 0.00036 0.00159 -0.00016 184 3S -0.00022 0.00043 0.00243 0.00094 -0.00138 185 4PX -0.00007 -0.00007 0.00033 0.00233 -0.00021 186 4PY -0.00005 0.00008 0.00188 0.00579 -0.00053 187 4PZ -0.00004 0.00000 -0.00018 0.00124 -0.00006 188 5PX 0.00088 -0.00040 0.00005 0.00047 0.00016 189 5PY -0.00189 0.00008 -0.00071 0.00215 -0.00017 190 5PZ -0.00025 -0.00002 -0.00041 0.00033 -0.00002 191 12 C 1S 0.00012 0.00013 0.00053 -0.00065 -0.00002 192 2S -0.00011 -0.00033 -0.00111 0.00011 0.00004 193 3S -0.00289 0.00090 -0.00111 -0.00353 0.00017 194 4PX -0.00040 0.00006 -0.00185 -0.00712 -0.00006 195 4PY -0.00009 -0.00005 0.00040 -0.00102 0.00001 196 4PZ -0.00003 -0.00001 0.00009 0.00074 0.00002 197 5PX -0.00278 0.00049 -0.00283 -0.00228 0.00010 198 5PY -0.00164 0.00031 0.00287 0.00082 -0.00079 199 5PZ -0.00026 0.00006 0.00045 0.00058 -0.00010 200 13 C 1S -0.00017 -0.00007 -0.00139 -0.00222 0.00031 201 2S 0.00029 0.00035 0.00348 0.00284 -0.00080 202 3S 0.00097 0.00021 0.01627 0.01161 -0.00407 203 4PX -0.00001 0.00017 0.00441 0.00643 -0.00096 204 4PY -0.00036 0.00019 0.00609 0.01262 -0.00229 205 4PZ -0.00003 0.00005 0.00122 0.00125 -0.00030 206 5PX -0.00422 0.00096 0.00302 0.00222 -0.00079 207 5PY 0.00174 -0.00063 0.00227 0.00402 -0.00097 208 5PZ 0.00027 -0.00011 0.00064 0.00076 -0.00014 209 14 H 1S -0.00013 0.00003 -0.00016 -0.00068 -0.00001 210 2S 0.00029 -0.00017 -0.00055 -0.00073 0.00023 211 15 H 1S 0.00057 -0.00001 -0.00084 -0.00468 0.00062 212 2S 0.00098 0.00052 0.00434 0.00198 -0.00067 213 16 H 1S 0.00030 -0.00004 -0.00004 -0.00039 0.00020 214 2S 0.00019 0.00000 0.00178 0.00121 0.00034 215 17 H 1S 0.00006 -0.00017 -0.00066 0.00053 0.00035 216 2S 0.00063 -0.00021 -0.00358 -0.00096 0.00110 217 18 H 1S 0.00028 -0.00006 0.00072 0.00609 -0.00013 218 2S 0.00084 -0.00003 -0.00739 -0.00076 0.00257 71 72 73 74 75 71 4PY 1.00037 72 4PZ -0.00020 0.99812 73 5PX 0.00189 0.00091 0.02205 74 5PY -0.00181 0.00056 -0.00089 0.01022 75 5PZ 0.00051 0.00536 -0.00206 -0.00078 0.00241 76 6PX -0.00111 0.00011 0.00912 0.00024 -0.00074 77 6PY -0.00131 0.00006 -0.00252 0.00251 -0.00014 78 6PZ -0.00002 -0.00181 -0.00073 -0.00029 0.00050 79 7D 0 -0.00007 -0.00002 -0.01174 -0.02459 0.00236 80 7D+1 0.00018 -0.00026 -0.00822 -0.00080 0.00226 81 7D-1 0.00000 -0.00025 -0.00104 -0.00559 0.00674 82 7D+2 0.00007 0.00006 0.02554 -0.02358 -0.00119 83 7D-2 0.00046 0.00020 0.02581 0.00007 -0.00016 84 8D 0 -0.00068 0.00022 -0.00324 -0.00643 0.00069 85 8D+1 0.00002 -0.00003 -0.00229 -0.00020 0.00050 86 8D-1 -0.00014 -0.00084 -0.00035 -0.00153 0.00161 87 8D+2 0.00007 -0.00004 0.00676 -0.00643 -0.00029 88 8D-2 0.00010 0.00007 0.00734 -0.00002 -0.00009 89 5 Ag 1S 0.00040 -0.00001 0.00402 -0.00363 0.00009 90 2S 0.01575 -0.00106 0.02089 -0.01894 0.00020 91 3S 0.00053 0.00008 -0.00119 0.00299 -0.00099 92 4PX 0.00065 -0.00006 -0.00062 0.00002 0.00005 93 4PY 0.00098 -0.00033 -0.00213 -0.00569 0.00117 94 4PZ -0.00011 -0.00030 0.00056 0.00047 -0.00018 95 5PX -0.00007 0.00001 0.00126 -0.00010 0.00001 96 5PY -0.00354 0.00073 0.01038 0.00793 -0.00248 97 5PZ 0.00028 -0.00015 -0.00149 -0.00069 0.00027 98 6PX 0.00104 0.00000 0.00199 -0.00193 0.00019 99 6PY 0.00011 0.00013 -0.00592 0.00267 -0.00002 100 6PZ 0.00006 0.00057 0.00041 -0.00029 -0.00046 101 7D 0 -0.00852 0.00197 -0.01398 0.02046 -0.00506 102 7D+1 0.00189 0.00449 0.00034 -0.00718 -0.01001 103 7D-1 -0.00230 -0.00862 -0.00519 0.00566 0.02228 104 7D+2 -0.00377 0.00100 -0.02402 0.01751 -0.00325 105 7D-2 -0.01790 0.00184 -0.00587 0.04460 -0.00481 106 8D 0 -0.00169 0.00042 -0.00421 0.00578 -0.00139 107 8D+1 0.00037 0.00109 0.00004 -0.00204 -0.00282 108 8D-1 -0.00044 -0.00197 -0.00151 0.00157 0.00622 109 8D+2 -0.00036 0.00021 -0.00653 0.00484 -0.00091 110 8D-2 -0.00324 0.00035 -0.00155 0.01230 -0.00132 111 6 Ag 1S -0.00028 -0.00003 -0.00038 -0.00286 0.00029 112 2S 0.00808 -0.00128 -0.00912 -0.02382 0.00411 113 3S -0.00169 -0.00052 -0.01124 -0.00998 0.00286 114 4PX -0.00069 0.00024 0.00100 0.00122 -0.00059 115 4PY -0.00116 0.00007 -0.00197 -0.00048 0.00019 116 4PZ 0.00007 -0.00009 0.00069 0.00010 0.00027 117 5PX 0.00197 -0.00069 -0.00313 -0.00468 0.00164 118 5PY -0.00048 0.00010 0.00469 0.00073 -0.00056 119 5PZ 0.00019 0.00027 -0.00164 -0.00055 -0.00045 120 6PX 0.00105 -0.00011 -0.00526 -0.00072 0.00041 121 6PY 0.00010 0.00011 -0.00005 -0.00064 -0.00012 122 6PZ 0.00009 -0.00006 -0.00055 -0.00018 0.00014 123 7D 0 0.00032 0.00018 0.00310 0.00118 -0.00005 124 7D+1 0.00000 -0.00021 0.00111 0.00159 0.00054 125 7D-1 -0.00023 -0.00083 0.00016 0.00060 -0.00150 126 7D+2 -0.00189 0.00009 0.00103 0.00272 0.00014 127 7D-2 -0.00124 0.00006 -0.00176 0.00243 -0.00003 128 8D 0 0.00033 0.00001 0.00082 0.00043 -0.00001 129 8D+1 0.00001 0.00000 0.00037 0.00046 0.00007 130 8D-1 0.00005 -0.00009 0.00002 0.00013 -0.00056 131 8D+2 -0.00004 0.00001 0.00061 0.00050 0.00002 132 8D-2 -0.00021 0.00001 -0.00040 0.00068 -0.00003 133 7 Ag 1S -0.00017 0.00008 0.00040 -0.00085 -0.00012 134 2S -0.00071 0.00182 0.01610 0.00197 -0.00439 135 3S -0.00174 0.00015 0.01474 0.00426 -0.00227 136 4PX -0.00095 0.00027 0.00307 0.00294 -0.00084 137 4PY -0.00042 0.00012 0.00266 0.00090 -0.00030 138 4PZ -0.00010 -0.00008 0.00087 0.00068 0.00018 139 5PX 0.00216 -0.00089 -0.00715 -0.00610 0.00203 140 5PY 0.00109 -0.00076 -0.00680 -0.00138 0.00110 141 5PZ 0.00026 0.00019 -0.00184 -0.00098 -0.00023 142 6PX 0.00090 -0.00032 -0.00613 -0.00198 0.00090 143 6PY -0.00041 -0.00035 -0.00078 -0.00007 0.00046 144 6PZ 0.00004 -0.00002 -0.00075 -0.00004 0.00021 145 7D 0 0.00132 -0.00040 -0.00245 -0.00192 0.00082 146 7D+1 -0.00043 -0.00032 -0.00141 -0.00032 0.00053 147 7D-1 -0.00035 -0.00059 0.00061 -0.00136 0.00090 148 7D+2 -0.00017 -0.00024 -0.00241 0.00214 0.00016 149 7D-2 -0.00170 0.00046 0.00022 -0.00011 -0.00064 150 8D 0 0.00011 -0.00003 -0.00082 -0.00054 0.00023 151 8D+1 -0.00008 -0.00001 -0.00045 -0.00012 0.00008 152 8D-1 0.00004 -0.00004 0.00014 -0.00047 0.00013 153 8D+2 -0.00036 -0.00001 -0.00084 0.00071 0.00004 154 8D-2 -0.00015 0.00003 0.00014 0.00007 -0.00018 155 8 N 1S -0.00026 -0.00003 -0.00173 0.00014 0.00010 156 2S 0.00063 0.00007 0.00416 -0.00034 -0.00026 157 3S 0.00111 0.00006 0.00726 -0.00091 -0.00041 158 4PX 0.00114 0.00017 0.00993 0.00019 -0.00062 159 4PY 0.00001 0.00002 0.00134 0.00037 -0.00023 160 4PZ -0.00002 -0.00007 0.00036 0.00057 0.00017 161 5PX 0.00085 0.00021 0.00737 -0.00034 -0.00047 162 5PY -0.00016 -0.00008 -0.00238 -0.00009 0.00033 163 5PZ -0.00001 -0.00004 -0.00025 0.00018 0.00020 164 9 C 1S 0.00000 0.00005 0.00115 0.00028 -0.00017 165 2S 0.00005 -0.00014 -0.00260 -0.00077 0.00040 166 3S -0.00002 -0.00040 -0.00720 -0.00183 0.00133 167 4PX 0.00002 -0.00017 -0.00291 -0.00004 0.00051 168 4PY -0.00044 0.00013 -0.00129 -0.00002 -0.00016 169 4PZ -0.00009 -0.00003 -0.00003 0.00041 -0.00015 170 5PX 0.00016 -0.00010 -0.00194 -0.00018 0.00027 171 5PY -0.00039 0.00023 0.00268 0.00079 -0.00050 172 5PZ -0.00004 -0.00002 0.00043 0.00026 -0.00009 173 10 C 1S -0.00005 -0.00002 -0.00059 -0.00003 0.00009 174 2S 0.00010 0.00006 0.00157 0.00014 -0.00020 175 3S 0.00033 0.00013 0.00263 0.00009 -0.00036 176 4PX 0.00021 0.00013 0.00300 -0.00053 -0.00036 177 4PY 0.00002 0.00000 -0.00010 0.00018 -0.00001 178 4PZ 0.00000 0.00003 0.00000 0.00011 -0.00026 179 5PX 0.00035 0.00010 0.00292 0.00018 -0.00037 180 5PY 0.00000 0.00001 -0.00047 0.00010 -0.00001 181 5PZ 0.00000 0.00003 -0.00008 0.00001 -0.00013 182 11 C 1S -0.00005 0.00000 -0.00012 0.00008 0.00002 183 2S 0.00011 0.00000 0.00026 -0.00018 -0.00002 184 3S 0.00048 0.00007 0.00258 -0.00061 -0.00016 185 4PX 0.00010 0.00001 0.00047 -0.00010 -0.00005 186 4PY 0.00001 0.00007 0.00121 -0.00070 -0.00015 187 4PZ 0.00002 0.00007 0.00002 -0.00028 -0.00016 188 5PX -0.00012 -0.00001 -0.00042 0.00001 0.00002 189 5PY -0.00013 0.00005 0.00006 -0.00024 -0.00001 190 5PZ 0.00000 0.00003 -0.00004 -0.00010 -0.00005 191 12 C 1S -0.00004 0.00001 -0.00002 -0.00004 -0.00001 192 2S 0.00010 -0.00004 0.00007 -0.00001 0.00005 193 3S 0.00017 -0.00007 -0.00046 0.00020 0.00019 194 4PX 0.00013 -0.00006 -0.00004 0.00089 0.00012 195 4PY 0.00001 0.00000 0.00016 0.00030 -0.00002 196 4PZ 0.00000 0.00000 -0.00014 -0.00015 0.00010 197 5PX 0.00004 -0.00003 -0.00063 -0.00028 0.00022 198 5PY 0.00027 0.00008 0.00139 -0.00006 -0.00018 199 5PZ 0.00003 0.00002 0.00012 -0.00011 0.00004 200 13 C 1S -0.00003 -0.00004 -0.00041 0.00009 0.00009 201 2S 0.00002 0.00011 0.00148 0.00015 -0.00026 202 3S 0.00067 0.00046 0.00993 0.00031 -0.00145 203 4PX 0.00012 0.00013 0.00225 -0.00097 -0.00032 204 4PY 0.00043 0.00020 0.00436 -0.00068 -0.00041 205 4PZ 0.00004 -0.00004 0.00055 0.00001 0.00020 206 5PX -0.00005 0.00013 0.00194 0.00030 -0.00030 207 5PY -0.00016 0.00012 0.00319 0.00018 -0.00045 208 5PZ -0.00001 -0.00005 0.00040 0.00006 -0.00001 209 14 H 1S -0.00001 0.00000 -0.00004 0.00004 0.00000 210 2S -0.00017 -0.00001 -0.00058 0.00021 0.00002 211 15 H 1S -0.00009 -0.00007 -0.00116 0.00027 0.00017 212 2S -0.00054 0.00022 0.00194 0.00147 -0.00057 213 16 H 1S -0.00011 0.00000 -0.00037 0.00016 0.00002 214 2S -0.00016 0.00003 -0.00054 0.00033 -0.00006 215 17 H 1S -0.00007 -0.00002 -0.00061 -0.00001 0.00004 216 2S -0.00033 -0.00008 -0.00231 0.00000 0.00024 217 18 H 1S -0.00004 0.00004 -0.00020 -0.00054 -0.00001 218 2S -0.00038 -0.00024 -0.00727 -0.00074 0.00091 76 77 78 79 80 76 6PX 0.01183 77 6PY -0.00394 0.00489 78 6PZ -0.00100 0.00008 0.00087 79 7D 0 -0.01899 -0.02638 0.00195 0.75191 80 7D+1 -0.02560 0.01190 0.01302 0.00024 0.75193 81 7D-1 0.00711 -0.01111 0.01636 0.00011 0.00035 82 7D+2 0.03054 -0.02451 -0.00130 -0.00065 0.00071 83 7D-2 0.02590 -0.01101 0.00086 -0.00119 0.00041 84 8D 0 -0.00541 -0.00726 0.00056 0.20891 -0.00067 85 8D+1 -0.00741 0.00349 0.00367 -0.00051 0.21256 86 8D-1 0.00201 -0.00320 0.00461 -0.00054 0.00015 87 8D+2 0.00822 -0.00683 -0.00031 -0.00006 0.00082 88 8D-2 0.00740 -0.00304 0.00024 -0.00042 0.00035 89 5 Ag 1S -0.00249 0.00241 0.00009 0.00026 -0.00008 90 2S 0.00233 -0.00085 -0.00108 -0.01175 0.00264 91 3S -0.00155 0.00548 -0.00082 -0.05026 0.01122 92 4PX -0.00028 0.00041 -0.00012 -0.00470 0.00019 93 4PY -0.00919 0.00199 0.00100 0.00994 -0.00191 94 4PZ 0.00129 -0.00040 0.00040 -0.00213 -0.00480 95 5PX 0.00206 -0.00185 0.00022 0.00993 -0.00200 96 5PY 0.00895 0.00122 -0.00171 -0.02630 0.00445 97 5PZ -0.00200 0.00049 -0.00022 0.00523 0.01315 98 6PX -0.00066 -0.00034 0.00014 0.01005 0.00256 99 6PY -0.00907 0.00349 0.00073 -0.00259 0.01966 100 6PZ 0.00094 -0.00037 -0.00043 -0.00156 -0.00266 101 7D 0 0.00237 0.01014 -0.00160 -0.01284 0.00310 102 7D+1 0.00366 -0.00511 -0.00476 0.00332 0.00086 103 7D-1 -0.00357 0.00528 0.00324 -0.00531 -0.01619 104 7D+2 0.00790 0.00907 -0.00207 -0.00316 0.00376 105 7D-2 -0.01099 0.00387 -0.00003 -0.00925 0.00120 106 8D 0 0.00068 0.00263 -0.00042 -0.00069 0.00000 107 8D+1 0.00105 -0.00148 -0.00124 0.00049 -0.00007 108 8D-1 -0.00111 0.00149 0.00090 -0.00031 -0.00068 109 8D+2 0.00210 0.00252 -0.00057 0.00052 0.00075 110 8D-2 -0.00280 0.00092 -0.00002 -0.00136 0.00017 111 6 Ag 1S -0.00386 0.00047 0.00029 -0.00022 -0.00038 112 2S -0.02119 -0.00223 0.00331 0.00820 -0.00092 113 3S -0.01690 0.00008 0.00253 0.01526 0.01785 114 4PX -0.00042 0.00051 -0.00006 -0.00081 -0.00005 115 4PY -0.00105 0.00010 0.00010 -0.00032 0.00000 116 4PZ 0.00012 0.00011 -0.00006 -0.00018 -0.00021 117 5PX -0.00526 0.00005 0.00056 0.00310 -0.00112 118 5PY 0.00072 -0.00065 -0.00018 -0.00119 0.00159 119 5PZ -0.00041 -0.00012 0.00014 0.00004 0.00054 120 6PX -0.00616 0.00190 0.00077 -0.00419 0.01193 121 6PY -0.00191 0.00026 0.00023 0.00145 0.00932 122 6PZ -0.00076 0.00023 0.00031 0.00095 0.00062 123 7D 0 -0.00417 -0.00148 -0.00096 -0.00023 0.00006 124 7D+1 -0.01182 0.00924 0.00063 -0.00005 -0.00190 125 7D-1 -0.00144 -0.00125 -0.00516 -0.00082 -0.00037 126 7D+2 0.00400 -0.00330 0.00071 -0.00265 0.00022 127 7D-2 -0.00216 0.00122 -0.00115 -0.00008 0.00007 128 8D 0 -0.00089 -0.00037 -0.00033 0.00032 -0.00016 129 8D+1 -0.00344 0.00269 0.00017 -0.00003 -0.00043 130 8D-1 -0.00032 -0.00037 -0.00143 -0.00040 0.00004 131 8D+2 0.00145 -0.00095 0.00015 -0.00097 0.00005 132 8D-2 -0.00058 0.00028 -0.00033 0.00027 -0.00003 133 7 Ag 1S 0.00031 -0.00056 0.00000 -0.00125 -0.00015 134 2S 0.01495 -0.00664 -0.00090 -0.00243 -0.00221 135 3S 0.01421 -0.00419 -0.00143 0.01218 -0.01035 136 4PX 0.00098 0.00073 -0.00018 -0.00137 -0.00032 137 4PY 0.00049 -0.00008 0.00000 -0.00139 -0.00056 138 4PZ 0.00024 0.00033 -0.00001 -0.00040 0.00033 139 5PX -0.00719 0.00087 0.00089 0.00283 -0.00117 140 5PY -0.00183 0.00001 0.00007 0.00219 -0.00013 141 5PZ -0.00072 -0.00034 0.00022 0.00080 -0.00057 142 6PX -0.00884 0.00238 0.00087 0.00897 0.01632 143 6PY 0.00143 -0.00064 -0.00032 0.00295 -0.00769 144 6PZ -0.00057 0.00026 0.00005 -0.00086 0.00096 145 7D 0 -0.00494 -0.00405 -0.00110 0.00110 0.00057 146 7D+1 0.01354 -0.00734 -0.00110 -0.00058 0.00060 147 7D-1 -0.00145 -0.00313 -0.00002 -0.00084 0.00143 148 7D+2 -0.00264 0.00298 0.00045 0.00012 0.00077 149 7D-2 0.00919 -0.00363 0.00018 -0.00038 -0.00062 150 8D 0 -0.00155 -0.00105 -0.00031 0.00029 0.00034 151 8D+1 0.00396 -0.00218 -0.00032 -0.00010 0.00028 152 8D-1 -0.00037 -0.00097 0.00000 0.00000 0.00014 153 8D+2 -0.00086 0.00094 0.00012 -0.00021 0.00005 154 8D-2 0.00277 -0.00104 0.00005 -0.00003 -0.00016 155 8 N 1S -0.00232 0.00171 0.00019 0.00025 0.00027 156 2S 0.00398 -0.00270 -0.00030 -0.00080 -0.00063 157 3S 0.00648 -0.00459 -0.00053 0.00072 -0.00135 158 4PX 0.01156 -0.00738 -0.00109 -0.00113 -0.00125 159 4PY -0.01080 0.00992 0.00084 0.00001 -0.00005 160 4PZ 0.00077 0.00104 0.00164 -0.00007 0.00023 161 5PX 0.00675 -0.00441 -0.00058 -0.00364 -0.00154 162 5PY 0.00190 -0.00252 -0.00031 0.00036 -0.00002 163 5PZ 0.00122 -0.00046 0.00060 0.00012 0.00000 164 9 C 1S -0.00099 0.00098 0.00002 -0.00017 -0.00012 165 2S 0.00086 -0.00182 -0.00001 0.00019 0.00014 166 3S 0.00038 -0.00362 -0.00006 0.00293 0.00155 167 4PX 0.00360 0.00042 -0.00050 0.00055 0.00035 168 4PY 0.00211 -0.00507 -0.00042 -0.00033 -0.00001 169 4PZ 0.00276 -0.00174 0.00200 -0.00013 0.00037 170 5PX 0.00200 -0.00207 -0.00027 -0.00297 -0.00152 171 5PY 0.00382 -0.00265 -0.00045 -0.00111 0.00000 172 5PZ 0.00137 -0.00074 0.00060 -0.00026 -0.00093 173 10 C 1S 0.00027 -0.00015 -0.00011 0.00013 0.00009 174 2S -0.00012 0.00018 0.00012 0.00000 -0.00021 175 3S 0.00206 -0.00174 -0.00015 -0.00253 -0.00067 176 4PX -0.00054 -0.00286 0.00020 -0.00051 -0.00043 177 4PY 0.00513 -0.00331 -0.00043 -0.00009 -0.00005 178 4PZ 0.00210 -0.00141 0.00118 0.00002 -0.00010 179 5PX 0.00190 -0.00047 -0.00015 -0.00356 -0.00180 180 5PY -0.00155 0.00148 0.00014 0.00017 0.00071 181 5PZ 0.00023 -0.00017 0.00044 0.00002 0.00049 182 11 C 1S 0.00116 -0.00122 -0.00024 0.00005 0.00004 183 2S -0.00184 0.00211 0.00036 0.00004 -0.00012 184 3S -0.00057 0.00143 0.00018 -0.00156 -0.00011 185 4PX -0.00364 0.00413 0.00062 -0.00008 -0.00009 186 4PY -0.00944 0.00555 0.00097 -0.00031 -0.00017 187 4PZ -0.00131 0.00057 -0.00007 0.00005 -0.00024 188 5PX -0.00072 0.00036 0.00004 0.00120 0.00005 189 5PY -0.00182 0.00051 0.00022 0.00161 0.00185 190 5PZ -0.00032 0.00004 -0.00008 0.00024 -0.00019 191 12 C 1S -0.00015 0.00030 -0.00009 0.00001 0.00000 192 2S 0.00120 -0.00125 0.00001 0.00024 0.00002 193 3S 0.00168 -0.00071 -0.00004 -0.00150 -0.00021 194 4PX 0.01140 -0.00826 -0.00093 0.00008 -0.00002 195 4PY 0.00834 -0.00668 -0.00096 0.00000 -0.00003 196 4PZ 0.00018 -0.00024 -0.00122 0.00000 0.00006 197 5PX 0.00073 -0.00101 0.00003 0.00006 0.00149 198 5PY -0.00050 0.00086 0.00009 -0.00123 0.00051 199 5PZ -0.00049 0.00035 -0.00046 -0.00016 0.00036 200 13 C 1S 0.00280 -0.00230 -0.00040 0.00014 0.00010 201 2S -0.00338 0.00350 0.00048 -0.00047 -0.00045 202 3S -0.00216 0.00498 0.00026 -0.00174 -0.00110 203 4PX -0.01362 0.01094 0.00119 -0.00042 -0.00038 204 4PY 0.00418 -0.00412 -0.00036 -0.00093 -0.00093 205 4PZ 0.00051 0.00009 -0.00046 -0.00022 0.00026 206 5PX -0.00206 0.00285 0.00030 -0.00026 0.00111 207 5PY 0.00305 -0.00203 -0.00023 0.00287 -0.00017 208 5PZ 0.00023 0.00003 -0.00032 0.00022 -0.00049 209 14 H 1S 0.00175 -0.00193 -0.00021 0.00002 0.00001 210 2S 0.00190 -0.00238 -0.00025 0.00065 0.00007 211 15 H 1S 0.00007 0.00230 -0.00005 0.00029 0.00017 212 2S 0.00116 0.00240 -0.00014 -0.00058 0.00055 213 16 H 1S -0.00285 0.00258 0.00019 0.00012 0.00008 214 2S -0.00338 0.00329 0.00027 -0.00070 0.00011 215 17 H 1S 0.00103 -0.00108 -0.00022 0.00016 0.00013 216 2S 0.00046 -0.00100 -0.00014 0.00095 0.00048 217 18 H 1S -0.00523 0.00329 0.00052 0.00001 -0.00003 218 2S -0.00681 0.00276 0.00060 -0.00048 0.00054 81 82 83 84 85 81 7D-1 0.75142 82 7D+2 -0.00078 0.74560 83 7D-2 0.00051 0.00353 0.73960 84 8D 0 -0.00067 0.00010 -0.00011 0.05816 85 8D+1 0.00008 0.00079 0.00031 -0.00035 0.06018 86 8D-1 0.21297 -0.00041 0.00000 -0.00034 0.00003 87 8D+2 -0.00032 0.20890 0.00097 0.00008 0.00040 88 8D-2 -0.00004 0.00100 0.20686 -0.00006 0.00015 89 5 Ag 1S 0.00023 0.00179 -0.00034 -0.00100 0.00024 90 2S -0.00173 0.00093 -0.02983 -0.00375 0.00058 91 3S -0.00848 -0.02329 -0.07274 -0.01355 0.00335 92 4PX -0.00174 -0.01256 -0.00155 -0.00090 -0.00005 93 4PY 0.00286 0.00616 0.01838 0.00228 -0.00030 94 4PZ 0.00833 -0.00117 -0.00187 -0.00051 -0.00110 95 5PX 0.00339 0.02663 0.01620 0.00273 -0.00058 96 5PY -0.00739 -0.01388 -0.04058 -0.00802 0.00121 97 5PZ -0.02019 0.00326 0.00423 0.00154 0.00370 98 6PX -0.00104 -0.00732 0.00891 0.00260 0.00072 99 6PY -0.00531 -0.00104 -0.00711 -0.00040 0.00577 100 6PZ -0.00497 0.00224 0.00095 -0.00051 -0.00074 101 7D 0 -0.00563 -0.00616 -0.00661 -0.00080 0.00021 102 7D+1 -0.01631 0.00375 0.00086 0.00026 -0.00010 103 7D-1 0.02137 -0.00134 -0.00463 -0.00044 -0.00081 104 7D+2 -0.00090 0.01792 -0.02824 0.00117 0.00063 105 7D-2 -0.00517 -0.02838 -0.01028 -0.00056 0.00029 106 8D 0 -0.00044 -0.00098 0.00093 0.00058 -0.00018 107 8D+1 -0.00169 0.00021 0.00007 -0.00005 -0.00011 108 8D-1 0.00155 0.00012 -0.00050 0.00020 0.00087 109 8D+2 0.00026 0.00296 -0.00708 0.00070 0.00009 110 8D-2 -0.00059 -0.00358 -0.00065 0.00015 0.00003 111 6 Ag 1S 0.00006 0.00110 0.00000 -0.00041 -0.00007 112 2S 0.00291 0.01471 0.00472 0.00405 -0.00020 113 3S 0.00438 0.00885 0.00419 0.00498 0.00529 114 4PX -0.00026 -0.00037 -0.00264 -0.00011 -0.00002 115 4PY 0.00023 0.00189 -0.00124 -0.00033 0.00001 116 4PZ 0.00083 -0.00009 0.00006 -0.00001 0.00000 117 5PX 0.00016 0.00103 0.00176 0.00082 -0.00037 118 5PY -0.00061 -0.00272 0.00242 -0.00043 0.00046 119 5PZ 0.00150 -0.00014 -0.00003 0.00001 0.00007 120 6PX -0.00146 0.00403 0.00218 -0.00090 0.00348 121 6PY 0.00123 0.00333 0.00123 0.00036 0.00271 122 6PZ 0.00516 -0.00071 -0.00114 0.00033 0.00017 123 7D 0 -0.00082 -0.00265 0.00007 0.00032 0.00004 124 7D+1 0.00036 -0.00022 0.00007 0.00016 -0.00043 125 7D-1 0.00328 -0.00123 0.00027 -0.00037 0.00005 126 7D+2 -0.00124 -0.00664 0.00270 -0.00031 -0.00001 127 7D-2 -0.00027 -0.00270 0.00075 0.00040 0.00010 128 8D 0 -0.00037 -0.00031 -0.00040 0.00019 -0.00004 129 8D+1 -0.00005 0.00001 0.00009 0.00004 -0.00012 130 8D-1 0.00224 -0.00042 0.00006 -0.00016 0.00004 131 8D+2 -0.00048 -0.00239 0.00100 -0.00019 0.00000 132 8D-2 -0.00006 -0.00087 -0.00037 0.00019 0.00001 133 7 Ag 1S 0.00002 0.00029 0.00012 -0.00038 -0.00004 134 2S 0.00021 0.00945 -0.01353 0.00012 -0.00054 135 3S -0.00763 -0.00470 0.00609 0.00335 -0.00321 136 4PX -0.00056 -0.00097 0.00092 -0.00036 -0.00001 137 4PY -0.00036 0.00025 0.00222 -0.00013 -0.00011 138 4PZ 0.00058 -0.00016 0.00048 -0.00003 0.00001 139 5PX 0.00033 -0.00051 0.00097 0.00103 -0.00041 140 5PY -0.00108 -0.00226 -0.00023 0.00057 -0.00009 141 5PZ -0.00084 -0.00005 -0.00062 0.00022 -0.00009 142 6PX -0.00325 0.00243 -0.00499 0.00280 0.00471 143 6PY -0.00206 -0.00316 0.00015 0.00072 -0.00226 144 6PZ 0.00018 0.00032 0.00057 -0.00023 0.00027 145 7D 0 0.00080 -0.00012 -0.00035 0.00030 0.00010 146 7D+1 0.00135 -0.00040 0.00049 -0.00037 0.00031 147 7D-1 0.00220 -0.00007 0.00082 -0.00009 0.00020 148 7D+2 0.00008 -0.00060 0.00003 -0.00057 0.00006 149 7D-2 -0.00058 0.00186 0.00001 0.00061 -0.00001 150 8D 0 0.00004 -0.00047 0.00070 0.00008 0.00009 151 8D+1 0.00017 -0.00001 -0.00003 -0.00010 0.00013 152 8D-1 0.00048 0.00006 0.00006 0.00003 0.00000 153 8D+2 -0.00002 -0.00093 -0.00011 -0.00023 -0.00003 154 8D-2 -0.00002 0.00011 0.00002 0.00018 -0.00001 155 8 N 1S -0.00008 -0.00084 -0.00080 0.00005 0.00008 156 2S 0.00009 0.00216 0.00202 -0.00014 -0.00017 157 3S 0.00116 0.00363 0.00253 0.00033 -0.00038 158 4PX 0.00038 0.00381 0.00382 0.00006 -0.00032 159 4PY 0.00000 0.00016 -0.00013 -0.00003 -0.00004 160 4PZ 0.00008 0.00004 -0.00001 0.00005 -0.00001 161 5PX -0.00088 0.00129 0.00395 -0.00088 -0.00042 162 5PY 0.00029 -0.00200 -0.00085 0.00020 0.00005 163 5PZ -0.00008 -0.00023 -0.00023 0.00008 -0.00005 164 9 C 1S -0.00001 0.00020 0.00000 -0.00004 -0.00003 165 2S 0.00010 -0.00044 0.00001 0.00001 0.00004 166 3S -0.00048 -0.00246 0.00016 0.00087 0.00048 167 4PX 0.00004 -0.00043 0.00011 0.00005 0.00006 168 4PY -0.00029 -0.00088 -0.00094 -0.00015 0.00005 169 4PZ 0.00021 -0.00016 -0.00003 -0.00002 0.00009 170 5PX 0.00094 -0.00006 0.00001 -0.00076 -0.00039 171 5PY -0.00123 -0.00123 -0.00040 -0.00023 0.00005 172 5PZ -0.00047 -0.00037 -0.00002 -0.00005 -0.00028 173 10 C 1S -0.00001 -0.00022 -0.00013 -0.00001 0.00001 174 2S 0.00002 0.00052 0.00038 0.00008 -0.00005 175 3S 0.00027 0.00227 0.00024 -0.00062 -0.00017 176 4PX 0.00005 0.00100 0.00059 -0.00006 -0.00008 177 4PY 0.00000 -0.00001 0.00003 0.00004 0.00000 178 4PZ -0.00001 -0.00001 0.00003 0.00001 -0.00001 179 5PX 0.00056 0.00048 0.00131 -0.00098 -0.00050 180 5PY 0.00023 0.00076 -0.00037 -0.00002 0.00018 181 5PZ 0.00021 0.00015 0.00000 -0.00001 0.00015 182 11 C 1S -0.00001 -0.00015 -0.00013 -0.00001 0.00001 183 2S 0.00007 0.00038 0.00024 0.00002 -0.00005 184 3S -0.00064 0.00160 0.00225 -0.00042 -0.00002 185 4PX 0.00001 0.00036 0.00032 0.00003 -0.00002 186 4PY 0.00001 0.00046 0.00015 -0.00017 -0.00006 187 4PZ -0.00016 0.00010 -0.00005 -0.00002 -0.00005 188 5PX 0.00020 -0.00021 -0.00058 0.00035 0.00002 189 5PY -0.00080 0.00107 -0.00063 0.00043 0.00052 190 5PZ -0.00035 0.00014 -0.00012 0.00006 -0.00005 191 12 C 1S -0.00001 0.00001 -0.00012 -0.00009 -0.00002 192 2S 0.00006 -0.00002 0.00021 0.00021 0.00004 193 3S 0.00007 0.00030 0.00187 -0.00027 -0.00006 194 4PX 0.00008 -0.00014 0.00051 0.00028 0.00001 195 4PY 0.00001 0.00004 0.00002 -0.00001 0.00002 196 4PZ -0.00001 -0.00001 -0.00003 -0.00002 0.00004 197 5PX -0.00079 0.00070 0.00043 0.00007 0.00042 198 5PY -0.00074 0.00180 0.00159 -0.00036 0.00016 199 5PZ 0.00007 0.00022 0.00017 -0.00005 0.00010 200 13 C 1S 0.00001 -0.00038 -0.00007 0.00011 0.00006 201 2S -0.00004 0.00112 0.00009 -0.00024 -0.00017 202 3S -0.00031 0.00368 0.00261 -0.00071 -0.00035 203 4PX -0.00001 0.00145 0.00030 -0.00046 -0.00017 204 4PY 0.00004 0.00267 0.00195 -0.00036 -0.00026 205 4PZ 0.00024 0.00031 0.00030 -0.00006 0.00007 206 5PX -0.00073 0.00150 0.00168 -0.00008 0.00028 207 5PY 0.00082 0.00066 -0.00161 0.00083 -0.00005 208 5PZ -0.00012 0.00009 0.00001 0.00006 -0.00012 209 14 H 1S 0.00000 -0.00009 -0.00004 0.00001 0.00000 210 2S 0.00017 -0.00054 -0.00072 0.00021 0.00003 211 15 H 1S 0.00000 -0.00038 -0.00022 0.00003 0.00001 212 2S -0.00079 -0.00126 -0.00111 -0.00023 0.00014 213 16 H 1S -0.00004 -0.00024 -0.00023 0.00001 0.00001 214 2S 0.00014 -0.00042 -0.00038 -0.00028 0.00001 215 17 H 1S -0.00001 -0.00034 -0.00031 0.00004 0.00005 216 2S 0.00006 -0.00159 -0.00163 0.00025 0.00014 217 18 H 1S -0.00003 0.00012 -0.00014 -0.00016 -0.00003 218 2S -0.00003 -0.00278 -0.00186 -0.00027 0.00013 86 87 88 89 90 86 8D-1 0.06044 87 8D+2 -0.00014 0.05863 88 8D-2 -0.00005 0.00029 0.05792 89 5 Ag 1S -0.00021 -0.00097 -0.00215 0.98746 90 2S -0.00042 0.00101 -0.00786 -0.01183 0.19355 91 3S -0.00231 -0.00636 -0.02003 -0.00106 0.04375 92 4PX -0.00034 -0.00253 0.00005 0.00125 0.02059 93 4PY 0.00064 0.00119 0.00335 0.00000 0.00000 94 4PZ 0.00198 -0.00028 -0.00034 0.00000 -0.00001 95 5PX 0.00093 0.00735 0.00455 0.00911 -0.01575 96 5PY -0.00218 -0.00430 -0.01110 0.00000 0.00000 97 5PZ -0.00572 0.00098 0.00115 0.00000 0.00001 98 6PX -0.00034 -0.00203 0.00246 0.00005 0.00645 99 6PY -0.00141 0.00028 -0.00207 0.00000 0.00000 100 6PZ -0.00132 0.00055 0.00027 0.00000 0.00000 101 7D 0 -0.00045 -0.00131 -0.00016 -0.00064 0.02833 102 7D+1 -0.00179 -0.00006 0.00023 0.00000 0.00002 103 7D-1 0.00158 0.00018 -0.00051 -0.00002 0.00516 104 7D+2 0.00040 0.00444 -0.00662 0.00078 0.00931 105 7D-2 -0.00052 -0.00325 -0.00194 0.00000 0.00001 106 8D 0 0.00020 -0.00018 0.00070 0.00300 0.00450 107 8D+1 0.00033 -0.00025 0.00002 0.00000 0.00000 108 8D-1 -0.00083 0.00019 0.00008 0.00046 0.00097 109 8D+2 0.00025 0.00067 -0.00161 -0.00001 0.00297 110 8D-2 0.00009 0.00029 0.00007 0.00000 0.00000 111 6 Ag 1S -0.00008 -0.00012 0.00011 0.00104 0.00192 112 2S 0.00130 0.00645 0.00126 0.00142 0.11259 113 3S 0.00140 0.00376 0.00086 -0.00091 0.02796 114 4PX -0.00005 -0.00030 -0.00062 -0.00014 -0.00726 115 4PY -0.00005 0.00004 -0.00021 -0.00040 -0.01575 116 4PZ 0.00009 -0.00001 0.00001 0.00001 0.00106 117 5PX 0.00002 0.00061 0.00040 0.00402 0.02087 118 5PY -0.00014 -0.00050 0.00068 0.00363 0.01895 119 5PZ 0.00056 -0.00002 -0.00003 -0.00009 -0.00022 120 6PX -0.00033 0.00146 0.00058 -0.00249 0.00233 121 6PY 0.00037 0.00096 0.00028 -0.00241 0.00085 122 6PZ 0.00143 -0.00015 -0.00033 -0.00009 0.00107 123 7D 0 -0.00040 -0.00097 -0.00027 0.00026 -0.01174 124 7D+1 -0.00004 -0.00005 -0.00003 0.00007 -0.00265 125 7D-1 0.00224 -0.00048 0.00006 0.00023 -0.00176 126 7D+2 -0.00042 -0.00239 0.00087 0.00179 0.00090 127 7D-2 -0.00006 -0.00101 -0.00037 0.00035 0.02984 128 8D 0 -0.00016 -0.00019 -0.00019 -0.00100 -0.00375 129 8D+1 -0.00004 0.00000 0.00001 -0.00024 -0.00059 130 8D-1 0.00104 -0.00016 0.00001 -0.00021 -0.00042 131 8D+2 -0.00016 -0.00087 0.00031 -0.00097 0.00100 132 8D-2 -0.00001 -0.00031 -0.00028 0.00215 0.00786 133 7 Ag 1S 0.00007 0.00015 -0.00012 0.00124 -0.00057 134 2S 0.00022 0.00255 -0.00347 -0.00091 -0.03315 135 3S -0.00242 -0.00185 0.00208 0.00096 -0.01783 136 4PX -0.00010 -0.00042 -0.00006 0.00020 -0.00976 137 4PY 0.00004 0.00032 0.00028 0.00039 0.00467 138 4PZ 0.00003 -0.00001 0.00002 0.00001 -0.00031 139 5PX 0.00008 0.00024 0.00030 0.00234 0.02201 140 5PY -0.00039 -0.00067 -0.00018 0.00016 -0.00675 141 5PZ -0.00010 0.00003 -0.00015 0.00028 0.00093 142 6PX -0.00088 0.00104 -0.00153 -0.00180 0.00904 143 6PY -0.00066 -0.00101 0.00002 0.00179 -0.00064 144 6PZ 0.00005 0.00010 0.00016 -0.00001 -0.00016 145 7D 0 0.00001 -0.00009 -0.00004 -0.00056 0.00357 146 7D+1 0.00014 -0.00002 0.00010 0.00001 -0.00319 147 7D-1 0.00049 -0.00007 0.00002 0.00031 0.00171 148 7D+2 -0.00011 -0.00091 -0.00024 -0.00074 -0.01806 149 7D-2 -0.00004 0.00027 0.00014 -0.00068 -0.00679 150 8D 0 -0.00004 -0.00014 0.00020 -0.00047 0.00199 151 8D+1 0.00000 0.00002 -0.00001 0.00019 -0.00118 152 8D-1 0.00013 0.00000 -0.00003 0.00013 0.00024 153 8D+2 -0.00004 -0.00049 -0.00012 0.00002 -0.00584 154 8D-2 0.00002 -0.00006 0.00005 0.00031 -0.00326 155 8 N 1S -0.00002 -0.00028 -0.00024 -0.00021 -0.00485 156 2S 0.00002 0.00069 0.00057 0.00032 0.01092 157 3S 0.00032 0.00112 0.00078 0.00010 0.02071 158 4PX 0.00011 0.00110 0.00103 0.00041 0.02284 159 4PY 0.00001 0.00000 0.00002 0.00000 0.00000 160 4PZ -0.00001 0.00002 -0.00002 0.00000 0.00001 161 5PX -0.00027 0.00046 0.00121 0.00262 0.01885 162 5PY 0.00012 -0.00057 -0.00037 0.00000 0.00000 163 5PZ -0.00003 -0.00006 -0.00010 0.00000 0.00001 164 9 C 1S 0.00000 0.00004 0.00000 -0.00004 -0.00010 165 2S 0.00002 -0.00012 0.00000 0.00013 0.00012 166 3S -0.00014 -0.00056 -0.00006 0.00028 0.00538 167 4PX 0.00003 -0.00007 -0.00002 0.00009 0.00039 168 4PY -0.00009 -0.00024 -0.00029 -0.00019 -0.00788 169 4PZ 0.00006 -0.00004 -0.00003 -0.00001 -0.00104 170 5PX 0.00030 -0.00008 -0.00016 -0.00019 -0.00016 171 5PY -0.00034 -0.00040 -0.00013 0.00115 -0.00152 172 5PZ -0.00014 -0.00011 -0.00002 0.00015 -0.00015 173 10 C 1S -0.00001 -0.00007 -0.00004 0.00014 -0.00050 174 2S 0.00001 0.00017 0.00013 -0.00019 0.00178 175 3S 0.00009 0.00064 0.00004 0.00012 0.00271 176 4PX -0.00001 0.00022 0.00022 0.00007 0.00368 177 4PY 0.00001 0.00004 -0.00002 0.00000 0.00007 178 4PZ 0.00001 0.00000 0.00000 0.00002 0.00010 179 5PX 0.00017 0.00006 0.00037 0.00041 0.00319 180 5PY 0.00005 0.00023 -0.00005 -0.00034 -0.00253 181 5PZ 0.00007 0.00005 0.00001 -0.00004 -0.00029 182 11 C 1S -0.00001 -0.00006 -0.00003 0.00007 -0.00055 183 2S 0.00003 0.00013 0.00008 -0.00008 0.00124 184 3S -0.00019 0.00046 0.00069 0.00060 0.00842 185 4PX 0.00001 0.00008 0.00005 -0.00006 0.00132 186 4PY -0.00003 0.00000 0.00007 0.00000 0.00000 187 4PZ -0.00004 0.00001 0.00001 0.00000 0.00000 188 5PX 0.00006 -0.00009 -0.00018 -0.00051 -0.00096 189 5PY -0.00025 0.00035 -0.00013 0.00000 0.00000 190 5PZ -0.00010 0.00004 -0.00003 0.00000 0.00000 191 12 C 1S -0.00002 -0.00001 0.00000 0.00014 -0.00050 192 2S 0.00004 0.00002 0.00002 -0.00019 0.00177 193 3S 0.00005 0.00020 0.00048 0.00012 0.00271 194 4PX 0.00006 0.00015 0.00012 0.00007 0.00367 195 4PY -0.00001 0.00003 -0.00001 0.00000 -0.00007 196 4PZ 0.00001 0.00000 0.00003 -0.00002 -0.00010 197 5PX -0.00023 0.00034 0.00014 0.00041 0.00319 198 5PY -0.00023 0.00052 0.00050 0.00034 0.00253 199 5PZ 0.00003 0.00006 0.00007 0.00004 0.00029 200 13 C 1S 0.00001 -0.00012 -0.00008 -0.00004 -0.00010 201 2S -0.00002 0.00031 0.00012 0.00013 0.00012 202 3S -0.00014 0.00084 0.00105 0.00028 0.00538 203 4PX -0.00006 0.00021 0.00017 0.00009 0.00039 204 4PY -0.00003 0.00066 0.00060 0.00019 0.00788 205 4PZ 0.00007 0.00009 0.00013 0.00001 0.00104 206 5PX -0.00022 0.00047 0.00057 -0.00019 -0.00016 207 5PY 0.00025 0.00009 -0.00044 -0.00115 0.00152 208 5PZ -0.00003 0.00002 0.00002 -0.00015 0.00015 209 14 H 1S 0.00000 0.00000 0.00001 0.00001 -0.00009 210 2S 0.00005 -0.00014 -0.00021 -0.00029 -0.00173 211 15 H 1S 0.00001 -0.00014 -0.00006 0.00002 -0.00125 212 2S -0.00021 -0.00045 -0.00027 0.00059 -0.00673 213 16 H 1S -0.00001 -0.00007 -0.00006 -0.00011 -0.00173 214 2S 0.00004 -0.00015 -0.00008 -0.00010 -0.00411 215 17 H 1S -0.00001 -0.00012 -0.00012 -0.00011 -0.00173 216 2S 0.00002 -0.00044 -0.00051 -0.00010 -0.00411 217 18 H 1S -0.00004 -0.00004 -0.00002 0.00002 -0.00125 218 2S -0.00002 -0.00073 -0.00065 0.00059 -0.00673 91 92 93 94 95 91 3S 0.04945 92 4PX 0.01189 1.00035 93 4PY 0.00000 0.00000 1.00642 94 4PZ 0.00000 0.00000 -0.00088 0.99831 95 5PX -0.01389 -0.00141 0.00000 0.00000 0.00798 96 5PY 0.00000 0.00000 -0.01759 0.00228 -0.00001 97 5PZ 0.00000 0.00000 0.00235 0.00484 0.00000 98 6PX -0.00669 -0.00154 0.00000 0.00000 0.00120 99 6PY 0.00001 0.00000 0.00841 -0.00133 0.00000 100 6PZ 0.00000 0.00000 -0.00119 -0.00152 0.00000 101 7D 0 0.10841 0.00009 0.00000 0.00000 -0.02755 102 7D+1 0.00010 0.00000 0.00051 -0.00022 -0.00003 103 7D-1 0.02090 0.00006 0.00000 0.00000 -0.00310 104 7D+2 0.03156 0.00133 0.00000 0.00000 0.01368 105 7D-2 0.00002 0.00000 -0.00371 0.00032 -0.00001 106 8D 0 0.02812 -0.00085 0.00000 0.00000 -0.00697 107 8D+1 0.00003 0.00000 0.00002 -0.00093 -0.00001 108 8D-1 0.00560 -0.00018 0.00000 0.00000 -0.00077 109 8D+2 0.00875 -0.00016 0.00000 0.00000 0.00362 110 8D-2 0.00001 0.00000 -0.00053 -0.00002 0.00000 111 6 Ag 1S -0.00155 0.00026 0.00122 -0.00015 -0.00081 112 2S 0.01016 0.01036 0.03424 -0.00354 -0.00721 113 3S -0.01508 0.00191 0.01580 -0.00214 0.00098 114 4PX 0.00140 -0.00019 -0.00032 0.00017 -0.00105 115 4PY -0.00053 -0.00065 0.00098 -0.00011 0.00007 116 4PZ -0.00008 0.00006 -0.00033 -0.00030 -0.00001 117 5PX -0.00120 -0.00062 0.00214 -0.00056 0.00127 118 5PY -0.00299 -0.00002 -0.00569 0.00047 0.00010 119 5PZ 0.00099 -0.00005 0.00117 -0.00018 -0.00001 120 6PX -0.00153 -0.00029 0.00919 -0.00129 0.00206 121 6PY -0.00547 -0.00042 0.00200 -0.00040 0.00185 122 6PZ 0.00082 0.00012 0.00099 0.00040 -0.00022 123 7D 0 -0.05024 -0.00469 -0.00994 0.00214 0.00991 124 7D+1 -0.01120 -0.00019 -0.00192 -0.00480 0.00199 125 7D-1 -0.00861 -0.00175 -0.00288 -0.00833 0.00344 126 7D+2 -0.02336 -0.01256 -0.00618 0.00118 0.02664 127 7D-2 0.07274 0.00154 0.01837 -0.00188 -0.01617 128 8D 0 -0.01354 -0.00090 -0.00228 0.00051 0.00273 129 8D+1 -0.00335 0.00005 -0.00030 -0.00110 0.00058 130 8D-1 -0.00235 -0.00034 -0.00064 -0.00198 0.00094 131 8D+2 -0.00638 -0.00253 -0.00120 0.00028 0.00735 132 8D-2 0.02003 -0.00005 0.00335 -0.00035 -0.00454 133 7 Ag 1S 0.00121 -0.00035 -0.00071 0.00008 -0.00131 134 2S -0.00307 0.00163 -0.00660 0.00166 -0.00538 135 3S 0.00170 -0.00289 -0.01453 0.00163 -0.00005 136 4PX 0.00348 -0.00050 -0.00402 0.00049 -0.00179 137 4PY 0.00211 -0.00048 0.00014 -0.00001 0.00047 138 4PZ 0.00027 -0.00005 -0.00059 -0.00003 -0.00006 139 5PX 0.00283 -0.00039 0.00785 -0.00118 0.00154 140 5PY -0.00271 -0.00020 0.00025 -0.00021 -0.00027 141 5PZ 0.00039 -0.00014 0.00125 0.00012 0.00017 142 6PX 0.00300 0.00059 0.00894 -0.00167 0.00029 143 6PY 0.00199 -0.00036 -0.00335 0.00044 -0.00083 144 6PZ -0.00025 -0.00016 0.00075 -0.00008 0.00032 145 7D 0 0.01757 0.00031 0.00126 -0.00042 0.00026 146 7D+1 0.01720 0.00014 -0.00121 -0.00050 -0.00459 147 7D-1 -0.00349 -0.00013 0.00005 -0.00036 0.00026 148 7D+2 -0.00990 0.00162 -0.00301 0.00031 -0.00248 149 7D-2 0.00292 0.00122 0.00109 -0.00003 -0.00386 150 8D 0 0.00506 0.00035 0.00054 -0.00009 -0.00006 151 8D+1 0.00505 -0.00011 -0.00040 -0.00002 -0.00125 152 8D-1 -0.00118 -0.00009 -0.00006 -0.00006 0.00015 153 8D+2 -0.00298 0.00027 -0.00105 0.00010 -0.00062 154 8D-2 0.00033 -0.00007 -0.00014 0.00004 -0.00082 155 8 N 1S -0.00240 0.00007 0.00000 0.00000 -0.00034 156 2S 0.00419 0.00003 0.00000 0.00000 0.00115 157 3S 0.00837 -0.00040 0.00000 0.00000 0.00180 158 4PX 0.02004 -0.00057 0.00000 0.00000 0.00200 159 4PY 0.00000 0.00000 -0.00012 0.00002 0.00000 160 4PZ -0.00001 0.00000 0.00002 -0.00006 0.00000 161 5PX 0.00940 -0.00146 0.00000 0.00000 0.00230 162 5PY 0.00000 0.00000 0.00150 -0.00015 0.00000 163 5PZ 0.00000 0.00000 0.00024 0.00001 0.00000 164 9 C 1S 0.00022 -0.00004 -0.00039 0.00006 0.00033 165 2S -0.00146 0.00007 0.00096 -0.00014 -0.00037 166 3S -0.00061 -0.00017 0.00435 -0.00065 -0.00002 167 4PX -0.00532 0.00021 0.00115 -0.00018 -0.00052 168 4PY -0.00434 0.00002 -0.00125 0.00020 -0.00004 169 4PZ -0.00192 -0.00001 -0.00024 -0.00003 0.00021 170 5PX 0.00079 0.00093 0.00091 -0.00002 -0.00048 171 5PY 0.00028 -0.00039 -0.00099 0.00016 0.00021 172 5PZ -0.00059 -0.00003 -0.00017 -0.00004 0.00012 173 10 C 1S -0.00146 0.00000 0.00015 -0.00002 -0.00024 174 2S 0.00256 -0.00006 -0.00038 0.00006 0.00041 175 3S 0.00370 0.00067 -0.00058 0.00012 0.00023 176 4PX 0.00591 -0.00013 -0.00068 0.00010 0.00034 177 4PY 0.00030 -0.00002 -0.00008 0.00001 -0.00012 178 4PZ -0.00120 -0.00001 -0.00002 0.00001 0.00019 179 5PX 0.00203 0.00011 -0.00107 0.00023 0.00028 180 5PY -0.00122 -0.00013 -0.00030 0.00001 -0.00006 181 5PZ -0.00056 -0.00002 -0.00005 0.00003 0.00006 182 11 C 1S -0.00021 -0.00003 0.00000 0.00000 -0.00009 183 2S 0.00035 -0.00001 0.00000 0.00000 0.00009 184 3S 0.00260 0.00031 0.00000 0.00000 0.00019 185 4PX -0.00056 0.00006 0.00000 0.00000 0.00014 186 4PY 0.00000 0.00000 -0.00059 0.00008 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000 188 5PX -0.00030 0.00017 0.00000 0.00000 -0.00035 189 5PY 0.00000 0.00000 0.00026 -0.00012 0.00000 190 5PZ 0.00000 0.00000 0.00010 -0.00001 0.00000 191 12 C 1S -0.00146 0.00000 -0.00015 0.00002 -0.00024 192 2S 0.00256 -0.00006 0.00038 -0.00006 0.00041 193 3S 0.00370 0.00067 0.00058 -0.00012 0.00023 194 4PX 0.00592 -0.00013 0.00068 -0.00010 0.00034 195 4PY -0.00030 0.00002 -0.00009 0.00001 0.00012 196 4PZ 0.00121 0.00000 -0.00002 0.00001 -0.00019 197 5PX 0.00203 0.00011 0.00107 -0.00023 0.00028 198 5PY 0.00122 0.00013 -0.00030 0.00001 0.00006 199 5PZ 0.00057 0.00002 -0.00005 0.00003 -0.00006 200 13 C 1S 0.00022 -0.00004 0.00039 -0.00006 0.00033 201 2S -0.00146 0.00007 -0.00096 0.00014 -0.00037 202 3S -0.00061 -0.00017 -0.00435 0.00065 -0.00002 203 4PX -0.00533 0.00021 -0.00115 0.00018 -0.00052 204 4PY 0.00434 -0.00002 -0.00125 0.00020 0.00004 205 4PZ 0.00191 0.00001 -0.00024 -0.00003 -0.00021 206 5PX 0.00079 0.00093 -0.00091 0.00002 -0.00047 207 5PY -0.00028 0.00039 -0.00099 0.00016 -0.00021 208 5PZ 0.00059 0.00003 -0.00017 -0.00004 -0.00012 209 14 H 1S 0.00107 -0.00004 0.00000 0.00000 -0.00001 210 2S 0.00108 0.00002 0.00000 0.00000 -0.00022 211 15 H 1S -0.00182 0.00005 0.00034 -0.00006 -0.00059 212 2S -0.00330 -0.00043 -0.00194 0.00026 -0.00059 213 16 H 1S -0.00116 0.00003 -0.00008 0.00001 0.00003 214 2S -0.00246 -0.00009 -0.00059 0.00009 -0.00011 215 17 H 1S -0.00116 0.00003 0.00008 -0.00001 0.00003 216 2S -0.00247 -0.00009 0.00059 -0.00009 -0.00011 217 18 H 1S -0.00183 0.00005 -0.00034 0.00006 -0.00059 218 2S -0.00331 -0.00043 0.00194 -0.00026 -0.00059 96 97 98 99 100 96 5PY 0.04024 97 5PZ -0.00398 0.00274 98 6PX 0.00000 0.00000 0.00323 99 6PY -0.00528 0.00176 0.00000 0.01320 100 6PZ 0.00087 0.00016 0.00000 -0.00105 0.00085 101 7D 0 0.00000 0.00001 -0.03611 0.00000 0.00000 102 7D+1 -0.00579 0.00706 -0.00003 -0.00507 0.02057 103 7D-1 -0.00002 0.00001 -0.00245 0.00002 0.00000 104 7D+2 -0.00002 0.00000 0.00081 -0.00003 0.00001 105 7D-2 0.04813 -0.00349 -0.00001 0.05508 -0.00380 106 8D 0 0.00000 0.00000 -0.00996 0.00000 0.00000 107 8D+1 -0.00170 0.00164 -0.00001 -0.00148 0.00575 108 8D-1 -0.00001 0.00000 -0.00060 0.00001 0.00000 109 8D+2 -0.00001 0.00000 0.00036 -0.00001 0.00000 110 8D-2 0.01337 -0.00100 0.00000 0.01531 -0.00101 111 6 Ag 1S -0.00800 0.00075 0.00078 0.00542 -0.00031 112 2S -0.06995 0.00737 0.00531 0.01962 -0.00313 113 3S -0.03347 0.00443 0.00534 0.01800 -0.00224 114 4PX 0.00129 -0.00029 -0.00097 0.00172 -0.00040 115 4PY -0.00354 0.00028 -0.00104 0.00011 0.00006 116 4PZ 0.00073 -0.00015 0.00000 0.00012 0.00057 117 5PX -0.01038 0.00149 0.00198 0.00592 -0.00041 118 5PY 0.00793 -0.00069 0.00193 0.00267 -0.00029 119 5PZ -0.00247 0.00027 -0.00019 -0.00003 -0.00046 120 6PX -0.00895 0.00200 -0.00066 0.00906 -0.00094 121 6PY 0.00122 0.00049 0.00034 0.00349 -0.00037 122 6PZ -0.00170 -0.00023 -0.00014 0.00072 -0.00043 123 7D 0 0.02630 -0.00526 0.01006 0.00256 0.00156 124 7D+1 0.00448 0.01313 -0.00257 0.01955 -0.00263 125 7D-1 0.00743 0.02019 -0.00101 0.00529 0.00498 126 7D+2 0.01392 -0.00327 -0.00732 0.00109 -0.00224 127 7D-2 -0.04057 0.00426 -0.00892 -0.00712 0.00096 128 8D 0 0.00802 -0.00155 0.00260 0.00039 0.00051 129 8D+1 0.00122 0.00370 -0.00072 0.00573 -0.00073 130 8D-1 0.00219 0.00572 -0.00033 0.00140 0.00133 131 8D+2 0.00431 -0.00099 -0.00203 -0.00026 -0.00055 132 8D-2 -0.01110 0.00116 -0.00247 -0.00208 0.00027 133 7 Ag 1S 0.00000 0.00007 -0.00072 0.00048 0.00005 134 2S 0.01903 -0.00347 -0.00595 -0.01909 0.00018 135 3S 0.02467 -0.00308 -0.00446 -0.01451 0.00024 136 4PX 0.00719 -0.00088 -0.00153 0.00021 -0.00013 137 4PY -0.00028 0.00006 0.00066 -0.00052 0.00021 138 4PZ 0.00125 0.00016 0.00000 -0.00005 -0.00003 139 5PX -0.01902 0.00245 0.00056 0.00656 -0.00088 140 5PY -0.00200 0.00040 -0.00075 0.00148 -0.00018 141 5PZ -0.00311 -0.00021 -0.00016 0.00054 0.00003 142 6PX -0.01349 0.00285 -0.00044 0.01069 -0.00129 143 6PY 0.00101 -0.00057 -0.00034 -0.00244 0.00034 144 6PZ -0.00087 0.00021 -0.00007 0.00081 0.00019 145 7D 0 -0.00391 0.00009 -0.00322 0.00688 0.00075 146 7D+1 -0.00001 -0.00136 -0.00027 -0.02078 -0.00264 147 7D-1 -0.00060 -0.00106 -0.00029 0.00436 -0.00297 148 7D+2 0.00382 0.00015 -0.00106 0.00821 -0.00021 149 7D-2 0.00118 0.00060 -0.00049 -0.01133 0.00101 150 8D 0 -0.00122 0.00001 -0.00077 0.00213 0.00024 151 8D+1 0.00001 -0.00052 -0.00011 -0.00608 -0.00071 152 8D-1 -0.00011 -0.00033 -0.00010 0.00122 -0.00081 153 8D+2 0.00125 0.00003 -0.00043 0.00251 -0.00009 154 8D-2 0.00088 0.00008 -0.00018 -0.00334 0.00028 155 8 N 1S 0.00000 0.00000 0.00094 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00125 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00197 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00537 0.00002 0.00001 159 4PY 0.00047 -0.00007 0.00000 0.01154 -0.00282 160 4PZ 0.00039 0.00017 0.00000 -0.00113 0.00005 161 5PX 0.00000 0.00000 -0.00196 0.00001 0.00000 162 5PY -0.00333 0.00039 0.00000 -0.00225 0.00070 163 5PZ -0.00039 0.00008 0.00000 -0.00148 0.00027 164 9 C 1S 0.00087 -0.00012 -0.00046 0.00210 -0.00050 165 2S -0.00237 0.00033 0.00086 -0.00244 0.00077 166 3S -0.00973 0.00132 0.00126 -0.00223 0.00119 167 4PX -0.00166 0.00024 0.00397 -0.00952 0.00171 168 4PY 0.00203 -0.00033 -0.00031 -0.00308 0.00108 169 4PZ 0.00061 0.00011 -0.00076 -0.00194 0.00031 170 5PX -0.00219 0.00021 -0.00004 -0.00226 0.00075 171 5PY 0.00220 -0.00033 -0.00032 -0.00343 0.00055 172 5PZ 0.00048 0.00004 -0.00033 -0.00089 0.00013 173 10 C 1S -0.00031 0.00005 0.00020 -0.00022 0.00006 174 2S 0.00083 -0.00012 -0.00054 0.00070 -0.00021 175 3S 0.00125 -0.00019 -0.00116 0.00000 0.00009 176 4PX 0.00052 -0.00008 -0.00357 0.00672 -0.00095 177 4PY 0.00029 -0.00005 0.00071 -0.00756 0.00139 178 4PZ 0.00006 -0.00004 -0.00058 -0.00134 0.00009 179 5PX 0.00204 -0.00036 -0.00048 -0.00042 -0.00002 180 5PY 0.00092 -0.00007 0.00013 0.00117 -0.00029 181 5PZ 0.00012 -0.00005 -0.00024 0.00013 -0.00009 182 11 C 1S 0.00000 0.00000 -0.00055 0.00001 0.00000 183 2S 0.00000 0.00000 0.00101 -0.00001 0.00000 184 3S 0.00000 0.00000 0.00104 -0.00001 0.00000 185 4PX 0.00000 0.00000 0.00225 -0.00001 0.00000 186 4PY 0.00042 -0.00002 0.00000 0.01074 -0.00166 187 4PZ -0.00017 -0.00014 0.00000 0.00148 -0.00040 188 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 189 5PY -0.00035 0.00016 0.00000 0.00202 -0.00025 190 5PZ -0.00019 -0.00003 0.00000 0.00036 -0.00009 191 12 C 1S 0.00031 -0.00005 0.00020 0.00022 -0.00006 192 2S -0.00083 0.00012 -0.00054 -0.00070 0.00021 193 3S -0.00125 0.00018 -0.00116 0.00000 -0.00008 194 4PX -0.00052 0.00008 -0.00357 -0.00671 0.00096 195 4PY 0.00029 -0.00005 -0.00070 -0.00754 0.00140 196 4PZ 0.00006 -0.00004 0.00057 -0.00127 0.00008 197 5PX -0.00204 0.00036 -0.00049 0.00042 0.00002 198 5PY 0.00092 -0.00007 -0.00013 0.00117 -0.00029 199 5PZ 0.00012 -0.00005 0.00023 0.00016 -0.00009 200 13 C 1S -0.00087 0.00012 -0.00046 -0.00209 0.00050 201 2S 0.00238 -0.00033 0.00086 0.00243 -0.00077 202 3S 0.00973 -0.00132 0.00125 0.00222 -0.00119 203 4PX 0.00166 -0.00024 0.00396 0.00951 -0.00172 204 4PY 0.00203 -0.00033 0.00031 -0.00309 0.00108 205 4PZ 0.00061 0.00011 0.00076 -0.00185 0.00030 206 5PX 0.00220 -0.00021 -0.00004 0.00225 -0.00075 207 5PY 0.00220 -0.00033 0.00032 -0.00344 0.00055 208 5PZ 0.00048 0.00004 0.00033 -0.00086 0.00013 209 14 H 1S 0.00000 0.00000 -0.00120 0.00000 0.00000 210 2S 0.00000 0.00000 -0.00158 0.00001 0.00000 211 15 H 1S -0.00023 0.00005 0.00175 -0.00295 0.00030 212 2S 0.00487 -0.00062 0.00131 -0.00392 0.00014 213 16 H 1S 0.00030 -0.00004 0.00050 0.00220 -0.00047 214 2S 0.00141 -0.00018 0.00068 0.00228 -0.00053 215 17 H 1S -0.00030 0.00004 0.00050 -0.00219 0.00047 216 2S -0.00141 0.00018 0.00068 -0.00228 0.00053 217 18 H 1S 0.00023 -0.00005 0.00175 0.00294 -0.00031 218 2S -0.00487 0.00062 0.00131 0.00391 -0.00014 101 102 103 104 105 101 7D 0 0.75387 102 7D+1 0.00000 0.75415 103 7D-1 -0.00001 0.00000 0.75336 104 7D+2 -0.00105 0.00001 -0.00151 0.73846 105 7D-2 0.00000 0.00043 0.00000 0.00000 0.74939 106 8D 0 0.20720 0.00000 -0.00064 -0.00026 0.00000 107 8D+1 0.00000 0.21165 0.00000 0.00000 0.00023 108 8D-1 -0.00060 0.00000 0.21082 -0.00052 0.00000 109 8D+2 -0.00063 0.00000 -0.00047 0.20497 0.00000 110 8D-2 0.00000 0.00052 0.00000 0.00000 0.20848 111 6 Ag 1S 0.00038 0.00015 -0.00024 -0.00095 -0.00190 112 2S -0.01021 0.00023 -0.00375 -0.02629 0.00299 113 3S -0.04803 -0.01400 -0.00504 -0.05301 0.04246 114 4PX 0.00486 0.00012 0.00190 0.01388 -0.00407 115 4PY 0.00852 0.00190 0.00232 0.00379 -0.01790 116 4PZ -0.00198 0.00449 0.00862 -0.00101 0.00185 117 5PX -0.01397 -0.00035 -0.00522 -0.02401 0.00583 118 5PY -0.02046 -0.00719 -0.00571 -0.01756 0.04459 119 5PZ 0.00509 -0.01000 -0.02228 0.00326 -0.00484 120 6PX 0.00240 -0.00365 -0.00351 0.00787 0.01100 121 6PY -0.01014 -0.00510 -0.00524 -0.00909 0.00387 122 6PZ 0.00159 -0.00475 -0.00323 0.00206 -0.00004 123 7D 0 -0.01283 -0.00334 -0.00535 -0.00317 0.00925 124 7D+1 -0.00312 0.00085 0.01618 -0.00378 0.00120 125 7D-1 -0.00566 0.01630 0.02137 -0.00092 0.00520 126 7D+2 -0.00616 -0.00377 -0.00135 0.01788 0.02840 127 7D-2 0.00660 0.00086 0.00466 0.02826 -0.01024 128 8D 0 -0.00080 -0.00027 -0.00044 0.00117 0.00056 129 8D+1 -0.00021 -0.00010 0.00081 -0.00063 0.00029 130 8D-1 -0.00045 0.00179 0.00158 0.00039 0.00052 131 8D+2 -0.00131 0.00005 0.00018 0.00443 0.00326 132 8D-2 0.00016 0.00022 0.00051 0.00662 -0.00194 133 7 Ag 1S -0.00036 -0.00015 -0.00013 -0.00034 -0.00058 134 2S 0.00335 -0.00136 0.00021 -0.00444 -0.00761 135 3S 0.01468 -0.01800 -0.00476 0.00540 -0.00124 136 4PX -0.00034 -0.00046 -0.00061 -0.00281 0.00088 137 4PY -0.00012 -0.00009 0.00035 0.00149 -0.00166 138 4PZ -0.00022 0.00056 0.00032 -0.00024 0.00019 139 5PX 0.00099 -0.00145 -0.00080 0.00519 -0.00331 140 5PY -0.00116 -0.00244 -0.00149 0.00057 0.00288 141 5PZ 0.00019 0.00143 0.00027 0.00068 0.00015 142 6PX -0.00112 -0.01094 -0.00542 0.00647 0.00198 143 6PY 0.00415 0.00173 0.00313 -0.00338 -0.00217 144 6PZ 0.00029 0.00328 0.00241 0.00007 -0.00023 145 7D 0 -0.00015 0.00058 0.00064 0.00078 0.00185 146 7D+1 -0.00023 0.00185 0.00189 -0.00109 -0.00020 147 7D-1 0.00007 0.00220 -0.00040 0.00027 -0.00060 148 7D+2 0.00171 0.00014 -0.00085 -0.00211 -0.00012 149 7D-2 0.00203 -0.00006 0.00025 -0.00579 -0.00449 150 8D 0 0.00032 0.00061 0.00041 -0.00017 0.00028 151 8D+1 -0.00011 0.00138 0.00103 -0.00023 0.00035 152 8D-1 0.00002 0.00117 0.00018 0.00013 -0.00009 153 8D+2 0.00066 -0.00016 -0.00043 -0.00137 -0.00033 154 8D-2 0.00054 -0.00047 -0.00028 -0.00139 -0.00161 155 8 N 1S 0.00011 0.00000 -0.00013 -0.00106 0.00000 156 2S -0.00028 0.00000 0.00036 0.00231 0.00000 157 3S 0.00113 0.00000 0.00014 0.00369 0.00000 158 4PX -0.00054 0.00000 0.00062 0.00485 0.00000 159 4PY 0.00000 -0.00005 0.00000 0.00000 0.00014 160 4PZ 0.00000 0.00009 0.00000 0.00000 0.00000 161 5PX -0.00454 -0.00001 0.00060 0.00947 0.00000 162 5PY 0.00000 0.00072 0.00000 0.00000 -0.00119 163 5PZ 0.00000 -0.00004 0.00000 0.00001 -0.00011 164 9 C 1S -0.00007 -0.00004 -0.00002 0.00005 0.00007 165 2S -0.00003 0.00018 -0.00012 0.00001 -0.00021 166 3S 0.00086 0.00013 0.00100 0.00135 -0.00104 167 4PX 0.00032 0.00013 0.00004 -0.00023 -0.00017 168 4PY -0.00014 -0.00018 -0.00022 -0.00137 0.00002 169 4PZ -0.00002 0.00038 -0.00001 -0.00017 0.00010 170 5PX -0.00097 0.00156 -0.00048 -0.00052 -0.00106 171 5PY -0.00234 -0.00057 0.00039 0.00234 0.00013 172 5PZ -0.00034 -0.00027 -0.00016 0.00032 -0.00010 173 10 C 1S 0.00005 0.00001 -0.00002 -0.00018 -0.00002 174 2S 0.00016 -0.00007 0.00007 0.00037 0.00005 175 3S -0.00154 0.00014 -0.00040 0.00041 0.00024 176 4PX -0.00020 -0.00007 0.00006 0.00083 0.00009 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00003 178 4PZ -0.00001 -0.00001 -0.00001 0.00002 0.00003 179 5PX -0.00176 0.00112 -0.00014 0.00171 -0.00063 180 5PY 0.00010 -0.00024 -0.00046 -0.00114 0.00055 181 5PZ 0.00003 0.00017 0.00001 -0.00014 0.00016 182 11 C 1S 0.00000 0.00000 -0.00003 -0.00014 0.00000 183 2S 0.00009 0.00000 0.00000 0.00018 0.00000 184 3S -0.00063 0.00000 0.00086 0.00293 0.00000 185 4PX 0.00005 0.00000 0.00005 0.00027 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00003 187 4PZ 0.00000 -0.00030 0.00000 0.00000 -0.00007 188 5PX 0.00161 0.00000 0.00013 -0.00129 0.00000 189 5PY 0.00000 -0.00137 0.00000 0.00000 0.00111 190 5PZ 0.00000 -0.00050 0.00000 0.00000 0.00002 191 12 C 1S 0.00005 -0.00001 -0.00002 -0.00018 0.00002 192 2S 0.00016 0.00007 0.00007 0.00037 -0.00005 193 3S -0.00154 -0.00013 -0.00040 0.00041 -0.00024 194 4PX -0.00020 0.00007 0.00006 0.00083 -0.00009 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00003 196 4PZ 0.00001 -0.00001 0.00001 -0.00002 0.00003 197 5PX -0.00176 -0.00113 -0.00013 0.00170 0.00063 198 5PY -0.00010 -0.00024 0.00047 0.00113 0.00055 199 5PZ -0.00003 0.00017 -0.00001 0.00014 0.00016 200 13 C 1S -0.00007 0.00004 -0.00002 0.00005 -0.00007 201 2S -0.00003 -0.00018 -0.00012 0.00001 0.00021 202 3S 0.00087 -0.00014 0.00100 0.00135 0.00104 203 4PX 0.00032 -0.00013 0.00004 -0.00023 0.00017 204 4PY 0.00014 -0.00018 0.00022 0.00137 0.00002 205 4PZ 0.00002 0.00038 0.00001 0.00017 0.00010 206 5PX -0.00097 -0.00155 -0.00048 -0.00053 0.00107 207 5PY 0.00234 -0.00055 -0.00039 -0.00234 0.00012 208 5PZ 0.00034 -0.00027 0.00016 -0.00032 -0.00010 209 14 H 1S -0.00004 0.00000 -0.00001 0.00000 0.00000 210 2S 0.00068 0.00000 -0.00004 -0.00096 0.00000 211 15 H 1S 0.00018 0.00004 -0.00004 -0.00042 0.00005 212 2S -0.00143 -0.00064 -0.00003 0.00017 0.00054 213 16 H 1S 0.00010 -0.00003 -0.00003 -0.00037 0.00001 214 2S -0.00041 0.00019 -0.00026 -0.00066 0.00006 215 17 H 1S 0.00010 0.00003 -0.00003 -0.00037 -0.00001 216 2S -0.00041 -0.00019 -0.00026 -0.00066 -0.00006 217 18 H 1S 0.00018 -0.00004 -0.00004 -0.00042 -0.00005 218 2S -0.00143 0.00064 -0.00003 0.00018 -0.00054 106 107 108 109 110 106 8D 0 0.05709 107 8D+1 0.00000 0.05947 108 8D-1 -0.00034 0.00000 0.05910 109 8D+2 -0.00018 0.00000 -0.00016 0.05695 110 8D-2 0.00000 0.00017 0.00000 0.00000 0.05813 111 6 Ag 1S -0.00097 -0.00016 -0.00033 -0.00153 0.00181 112 2S -0.00394 0.00028 -0.00120 -0.00734 -0.00100 113 3S -0.01312 -0.00392 -0.00119 -0.01457 0.01097 114 4PX 0.00095 -0.00006 0.00036 0.00276 -0.00044 115 4PY 0.00169 0.00037 0.00045 0.00037 -0.00324 116 4PZ -0.00042 0.00109 0.00197 -0.00021 0.00035 117 5PX -0.00420 -0.00005 -0.00151 -0.00652 0.00154 118 5PY -0.00578 -0.00205 -0.00158 -0.00485 0.01230 119 5PZ 0.00140 -0.00282 -0.00622 0.00091 -0.00133 120 6PX 0.00069 -0.00105 -0.00109 0.00209 0.00280 121 6PY -0.00263 -0.00147 -0.00147 -0.00253 0.00092 122 6PZ 0.00041 -0.00124 -0.00090 0.00057 -0.00003 123 7D 0 -0.00069 -0.00049 -0.00031 0.00052 0.00136 124 7D+1 -0.00001 -0.00007 0.00068 -0.00075 0.00017 125 7D-1 -0.00044 0.00169 0.00155 0.00025 0.00059 126 7D+2 -0.00098 -0.00022 0.00011 0.00295 0.00359 127 7D-2 -0.00093 0.00006 0.00050 0.00708 -0.00064 128 8D 0 0.00058 0.00005 0.00020 0.00070 -0.00015 129 8D+1 0.00018 -0.00011 -0.00087 -0.00009 0.00003 130 8D-1 0.00020 -0.00033 -0.00083 0.00025 -0.00009 131 8D+2 -0.00018 0.00025 0.00019 0.00067 -0.00029 132 8D-2 -0.00070 0.00001 -0.00008 0.00162 0.00007 133 7 Ag 1S -0.00041 -0.00015 -0.00006 0.00019 0.00020 134 2S 0.00218 -0.00035 0.00014 -0.00210 -0.00369 135 3S 0.00451 -0.00515 -0.00139 0.00102 -0.00081 136 4PX -0.00027 -0.00021 -0.00012 -0.00042 0.00080 137 4PY -0.00028 -0.00004 0.00005 0.00053 -0.00036 138 4PZ -0.00005 0.00006 0.00001 -0.00001 0.00011 139 5PX 0.00004 -0.00033 -0.00034 0.00130 -0.00133 140 5PY -0.00006 -0.00070 -0.00035 0.00005 0.00079 141 5PZ 0.00001 0.00049 0.00017 0.00014 -0.00002 142 6PX -0.00049 -0.00317 -0.00161 0.00186 0.00053 143 6PY 0.00112 0.00052 0.00093 -0.00099 -0.00048 144 6PZ 0.00008 0.00088 0.00068 0.00001 -0.00006 145 7D 0 0.00034 0.00033 0.00028 0.00016 0.00095 146 7D+1 -0.00046 0.00149 0.00096 0.00004 0.00045 147 7D-1 -0.00003 0.00119 0.00017 0.00014 0.00003 148 7D+2 0.00053 -0.00022 -0.00043 -0.00097 0.00007 149 7D-2 -0.00011 -0.00027 -0.00021 -0.00144 -0.00209 150 8D 0 0.00018 0.00022 0.00016 -0.00004 0.00023 151 8D+1 -0.00016 0.00068 0.00044 0.00002 0.00023 152 8D-1 0.00000 0.00050 0.00012 0.00006 0.00002 153 8D+2 0.00022 -0.00011 -0.00018 -0.00050 -0.00008 154 8D-2 -0.00001 -0.00020 -0.00015 -0.00034 -0.00070 155 8 N 1S 0.00018 0.00000 -0.00002 -0.00038 0.00000 156 2S -0.00040 0.00000 0.00007 0.00081 0.00000 157 3S -0.00020 0.00000 -0.00003 0.00127 0.00000 158 4PX -0.00087 0.00000 0.00011 0.00176 0.00000 159 4PY 0.00000 0.00001 0.00000 0.00000 -0.00012 160 4PZ 0.00000 -0.00004 0.00000 0.00000 -0.00009 161 5PX -0.00180 -0.00001 0.00012 0.00287 0.00000 162 5PY 0.00000 0.00022 0.00000 0.00000 -0.00032 163 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 164 9 C 1S 0.00002 -0.00001 0.00001 -0.00003 0.00000 165 2S -0.00005 0.00004 -0.00004 0.00006 0.00002 166 3S 0.00012 0.00005 0.00028 0.00047 -0.00013 167 4PX -0.00003 0.00007 0.00000 0.00018 -0.00011 168 4PY 0.00027 -0.00007 -0.00003 -0.00065 0.00019 169 4PZ 0.00005 0.00005 -0.00001 -0.00011 0.00002 170 5PX -0.00031 0.00045 -0.00015 -0.00011 -0.00028 171 5PY -0.00063 -0.00016 0.00012 0.00061 -0.00004 172 5PZ -0.00008 -0.00011 -0.00005 0.00007 -0.00005 173 10 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 174 2S 0.00004 -0.00002 0.00001 0.00004 -0.00001 175 3S -0.00052 0.00002 -0.00014 0.00010 0.00006 176 4PX -0.00013 -0.00006 0.00001 0.00018 0.00015 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00002 178 4PZ 0.00000 0.00001 -0.00002 -0.00002 0.00001 179 5PX -0.00060 0.00032 -0.00006 0.00051 -0.00022 180 5PY 0.00009 -0.00008 -0.00013 -0.00034 0.00019 181 5PZ 0.00002 0.00006 0.00000 -0.00005 0.00005 182 11 C 1S 0.00001 0.00000 0.00000 -0.00002 0.00000 183 2S -0.00002 0.00000 -0.00002 0.00005 0.00000 184 3S -0.00042 0.00000 0.00022 0.00093 0.00000 185 4PX -0.00006 0.00000 -0.00001 0.00015 0.00000 186 4PY 0.00000 -0.00003 0.00000 0.00000 0.00013 187 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 188 5PX 0.00050 0.00000 0.00004 -0.00037 0.00000 189 5PY 0.00000 -0.00041 0.00000 0.00000 0.00037 190 5PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 191 12 C 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 192 2S 0.00004 0.00002 0.00001 0.00004 0.00001 193 3S -0.00052 -0.00002 -0.00014 0.00010 -0.00006 194 4PX -0.00013 0.00005 0.00001 0.00018 -0.00015 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00002 196 4PZ 0.00000 0.00001 0.00002 0.00002 0.00001 197 5PX -0.00060 -0.00032 -0.00005 0.00051 0.00022 198 5PY -0.00009 -0.00008 0.00013 0.00033 0.00019 199 5PZ -0.00002 0.00006 0.00000 0.00005 0.00005 200 13 C 1S 0.00002 0.00001 0.00001 -0.00003 0.00000 201 2S -0.00005 -0.00004 -0.00005 0.00006 -0.00002 202 3S 0.00012 -0.00006 0.00028 0.00047 0.00013 203 4PX -0.00003 -0.00007 0.00000 0.00018 0.00011 204 4PY -0.00027 -0.00007 0.00003 0.00065 0.00019 205 4PZ -0.00005 0.00005 0.00001 0.00011 0.00002 206 5PX -0.00032 -0.00045 -0.00015 -0.00011 0.00028 207 5PY 0.00063 -0.00016 -0.00012 -0.00061 -0.00004 208 5PZ 0.00008 -0.00011 0.00005 -0.00007 -0.00005 209 14 H 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 210 2S 0.00027 0.00000 0.00000 -0.00034 0.00000 211 15 H 1S -0.00001 0.00002 -0.00001 0.00003 -0.00007 212 2S -0.00029 -0.00018 0.00001 0.00006 -0.00001 213 16 H 1S 0.00010 0.00000 0.00000 -0.00015 -0.00003 214 2S 0.00001 0.00006 -0.00006 -0.00024 0.00001 215 17 H 1S 0.00010 0.00000 0.00000 -0.00015 0.00003 216 2S 0.00001 -0.00006 -0.00006 -0.00024 -0.00001 217 18 H 1S -0.00001 -0.00002 -0.00001 0.00003 0.00007 218 2S -0.00029 0.00018 0.00001 0.00006 0.00001 111 112 113 114 115 111 6 Ag 1S 0.98828 112 2S -0.00695 0.26889 113 3S 0.00571 0.12658 0.09605 114 4PX -0.00041 -0.00457 -0.00356 1.00178 115 4PY -0.00122 -0.01854 -0.01167 0.00038 1.00037 116 4PZ 0.00006 0.00124 0.00022 0.00034 -0.00020 117 5PX 0.00405 0.02511 0.01548 -0.00628 -0.00189 118 5PY -0.00792 0.00763 0.00856 -0.00110 -0.00182 119 5PZ 0.00120 0.00244 0.00159 -0.00110 0.00051 120 6PX 0.00209 0.02351 0.01347 -0.00054 0.00112 121 6PY 0.00200 0.00391 0.00895 0.00096 -0.00131 122 6PZ -0.00031 0.00417 0.00126 -0.00001 -0.00002 123 7D 0 -0.00146 0.02142 0.09186 0.00092 0.00007 124 7D+1 0.00045 -0.00048 -0.01079 -0.00029 0.00018 125 7D-1 -0.00020 0.00301 0.01787 0.00021 0.00000 126 7D+2 0.00058 0.00486 0.00840 -0.00208 -0.00007 127 7D-2 -0.00026 -0.00792 -0.02685 0.00025 0.00046 128 8D 0 0.00236 0.00282 0.02328 -0.00017 0.00068 129 8D+1 -0.00019 0.00011 -0.00287 0.00014 0.00002 130 8D-1 0.00039 0.00044 0.00483 0.00008 0.00014 131 8D+2 0.00078 0.00003 0.00164 0.00047 -0.00007 132 8D-2 -0.00002 -0.00238 -0.00773 0.00022 0.00010 133 7 Ag 1S 0.00013 -0.00246 -0.00620 0.00113 -0.00004 134 2S -0.00252 0.01441 -0.03357 0.02674 -0.00143 135 3S -0.00719 -0.04691 -0.05265 0.01200 -0.00031 136 4PX -0.00119 -0.02620 -0.01200 0.00260 0.00130 137 4PY -0.00009 -0.00292 -0.00206 -0.00140 -0.00047 138 4PZ -0.00014 -0.00316 -0.00143 0.00023 0.00010 139 5PX 0.00495 0.05209 0.02526 -0.00837 -0.00205 140 5PY -0.00140 0.00384 0.00546 0.00099 0.00028 141 5PZ 0.00042 0.00649 0.00309 -0.00086 -0.00023 142 6PX -0.00074 0.02695 0.01634 -0.00224 0.00101 143 6PY -0.00083 -0.00584 -0.00397 -0.00090 -0.00063 144 6PZ 0.00023 0.00042 0.00056 -0.00034 0.00023 145 7D 0 0.00030 -0.00240 -0.03547 -0.00772 -0.00021 146 7D+1 -0.00004 0.00261 0.01403 0.00535 0.00047 147 7D-1 -0.00025 -0.00252 0.00311 -0.00020 -0.00127 148 7D+2 -0.00050 0.01436 0.05552 0.01780 0.00299 149 7D-2 -0.00162 -0.01722 -0.02528 0.00119 -0.00840 150 8D 0 -0.00068 -0.00049 -0.00920 -0.00153 -0.00013 151 8D+1 0.00044 0.00041 0.00372 0.00099 0.00012 152 8D-1 -0.00013 -0.00076 0.00086 0.00002 -0.00033 153 8D+2 0.00187 0.00314 0.01519 0.00302 0.00079 154 8D-2 -0.00027 -0.00649 -0.00773 0.00027 -0.00186 155 8 N 1S -0.00014 -0.00107 0.00132 0.00076 0.00026 156 2S 0.00033 0.00221 -0.00227 -0.00180 -0.00063 157 3S -0.00043 0.00533 -0.00236 -0.00281 -0.00111 158 4PX 0.00019 0.00316 -0.00615 -0.00396 -0.00114 159 4PY -0.00014 -0.00032 0.00813 0.00013 0.00001 160 4PZ -0.00003 0.00014 0.00440 0.00000 -0.00002 161 5PX 0.00089 0.00300 -0.00300 -0.00342 -0.00085 162 5PY 0.00030 0.00566 0.00473 -0.00090 -0.00016 163 5PZ 0.00005 0.00101 0.00223 -0.00014 -0.00001 164 9 C 1S -0.00007 -0.00139 -0.00222 0.00031 0.00003 165 2S 0.00035 0.00348 0.00284 -0.00080 -0.00002 166 3S 0.00021 0.01627 0.01161 -0.00406 -0.00067 167 4PX 0.00017 0.00441 0.00642 -0.00095 -0.00012 168 4PY -0.00019 -0.00610 -0.01262 0.00229 0.00043 169 4PZ -0.00005 -0.00121 -0.00123 0.00030 0.00004 170 5PX 0.00096 0.00302 0.00221 -0.00079 0.00005 171 5PY 0.00063 -0.00227 -0.00402 0.00096 -0.00016 172 5PZ 0.00011 -0.00064 -0.00075 0.00014 -0.00001 173 10 C 1S 0.00013 0.00053 -0.00066 -0.00002 0.00004 174 2S -0.00033 -0.00111 0.00011 0.00004 -0.00010 175 3S 0.00090 -0.00111 -0.00353 0.00017 -0.00017 176 4PX 0.00006 -0.00185 -0.00711 -0.00006 -0.00013 177 4PY 0.00005 -0.00040 0.00104 -0.00001 0.00001 178 4PZ 0.00001 -0.00009 -0.00074 -0.00002 0.00000 179 5PX 0.00049 -0.00283 -0.00228 0.00010 -0.00004 180 5PY -0.00031 -0.00287 -0.00082 0.00079 0.00027 181 5PZ -0.00006 -0.00045 -0.00058 0.00010 0.00003 182 11 C 1S 0.00004 -0.00014 -0.00113 0.00009 0.00005 183 2S -0.00008 0.00036 0.00159 -0.00016 -0.00011 184 3S 0.00043 0.00243 0.00094 -0.00138 -0.00048 185 4PX -0.00007 0.00033 0.00234 -0.00021 -0.00010 186 4PY -0.00008 -0.00188 -0.00579 0.00053 0.00001 187 4PZ 0.00000 0.00017 -0.00123 0.00006 0.00002 188 5PX -0.00040 0.00005 0.00047 0.00016 0.00012 189 5PY -0.00008 0.00071 -0.00215 0.00017 -0.00013 190 5PZ 0.00002 0.00041 -0.00032 0.00002 0.00000 191 12 C 1S 0.00007 -0.00035 -0.00164 0.00025 0.00005 192 2S -0.00009 0.00131 0.00202 -0.00066 -0.00010 193 3S 0.00070 0.00151 0.00316 -0.00117 -0.00033 194 4PX 0.00016 0.00213 0.00580 -0.00133 -0.00021 195 4PY 0.00002 -0.00020 -0.00203 0.00005 0.00002 196 4PZ -0.00001 -0.00013 0.00016 0.00001 0.00000 197 5PX 0.00046 0.00376 0.00137 -0.00109 -0.00035 198 5PY 0.00019 -0.00172 -0.00127 -0.00033 0.00000 199 5PZ -0.00001 -0.00031 -0.00027 -0.00004 0.00000 200 13 C 1S 0.00004 0.00093 -0.00045 -0.00038 0.00000 201 2S -0.00017 -0.00249 0.00066 0.00095 -0.00005 202 3S -0.00072 -0.01201 -0.00894 0.00250 0.00002 203 4PX -0.00013 -0.00234 -0.00599 0.00115 -0.00002 204 4PY -0.00005 -0.00227 -0.01399 -0.00014 -0.00044 205 4PZ -0.00005 -0.00068 0.00005 -0.00002 -0.00009 206 5PX 0.00024 -0.00358 -0.00292 0.00076 -0.00016 207 5PY -0.00073 -0.00014 -0.00300 0.00126 -0.00039 208 5PZ -0.00006 -0.00045 0.00013 0.00018 -0.00004 209 14 H 1S 0.00003 -0.00016 -0.00068 -0.00001 0.00001 210 2S -0.00017 -0.00055 -0.00073 0.00023 0.00017 211 15 H 1S -0.00006 0.00072 0.00609 -0.00013 0.00004 212 2S -0.00003 -0.00740 -0.00076 0.00257 0.00038 213 16 H 1S -0.00017 -0.00066 0.00052 0.00035 0.00007 214 2S -0.00021 -0.00358 -0.00097 0.00110 0.00033 215 17 H 1S -0.00004 -0.00004 -0.00039 0.00020 0.00011 216 2S 0.00000 0.00178 0.00121 0.00034 0.00016 217 18 H 1S -0.00001 -0.00084 -0.00468 0.00062 0.00009 218 2S 0.00052 0.00434 0.00198 -0.00067 0.00054 116 117 118 119 120 116 4PZ 0.99811 117 5PX -0.00090 0.02205 118 5PY 0.00056 0.00089 0.01023 119 5PZ 0.00536 0.00205 -0.00078 0.00241 120 6PX -0.00011 0.00912 -0.00024 0.00074 0.01183 121 6PY 0.00006 0.00252 0.00251 -0.00014 0.00394 122 6PZ -0.00181 0.00072 -0.00029 0.00050 0.00099 123 7D 0 0.00002 -0.01176 0.02459 -0.00235 -0.01905 124 7D+1 -0.00026 0.00817 -0.00078 0.00225 0.02546 125 7D-1 0.00025 -0.00101 0.00559 -0.00674 0.00708 126 7D+2 -0.00006 0.02555 0.02358 0.00117 0.03060 127 7D-2 0.00020 -0.02580 0.00008 -0.00014 -0.02588 128 8D 0 -0.00022 -0.00324 0.00643 -0.00069 -0.00542 129 8D+1 -0.00003 0.00228 -0.00019 0.00049 0.00737 130 8D-1 0.00084 -0.00034 0.00153 -0.00160 0.00200 131 8D+2 0.00004 0.00676 0.00643 0.00029 0.00824 132 8D-2 0.00007 -0.00734 -0.00001 -0.00009 -0.00740 133 7 Ag 1S 0.00013 -0.00477 -0.00155 -0.00039 0.00158 134 2S 0.00300 -0.05277 0.00075 -0.00622 -0.01823 135 3S 0.00118 -0.02542 0.00254 -0.00294 -0.01107 136 4PX 0.00023 -0.00783 -0.00128 -0.00084 -0.00043 137 4PY -0.00009 0.00227 0.00025 0.00021 -0.00111 138 4PZ -0.00015 -0.00064 0.00007 -0.00030 -0.00031 139 5PX -0.00069 0.01594 -0.00038 0.00197 0.01047 140 5PY -0.00013 0.00070 -0.00100 0.00044 0.00212 141 5PZ -0.00029 0.00185 -0.00032 0.00037 0.00128 142 6PX -0.00043 0.01310 -0.00165 0.00154 0.01249 143 6PY -0.00001 -0.00210 0.00018 0.00010 -0.00314 144 6PZ 0.00052 0.00152 -0.00021 -0.00027 0.00106 145 7D 0 -0.00262 0.02179 0.00265 0.00749 0.00824 146 7D+1 -0.00665 -0.01621 -0.00181 0.01856 -0.02155 147 7D-1 0.00005 -0.00053 0.00276 -0.00145 0.00567 148 7D+2 0.00287 -0.04903 -0.00008 -0.00843 -0.00149 149 7D-2 0.00013 0.00095 0.01282 -0.00032 -0.00264 150 8D 0 -0.00058 0.00654 0.00083 0.00216 0.00231 151 8D+1 -0.00166 -0.00463 -0.00053 0.00528 -0.00624 152 8D-1 -0.00003 -0.00019 0.00079 -0.00039 0.00166 153 8D+2 0.00052 -0.01369 -0.00005 -0.00236 -0.00005 154 8D-2 0.00002 0.00016 0.00353 -0.00011 -0.00075 155 8 N 1S 0.00003 -0.00173 -0.00014 -0.00010 -0.00232 156 2S -0.00007 0.00416 0.00034 0.00026 0.00398 157 3S -0.00006 0.00727 0.00091 0.00040 0.00649 158 4PX -0.00017 0.00993 -0.00019 0.00061 0.01158 159 4PY 0.00002 -0.00134 0.00037 -0.00023 0.01080 160 4PZ -0.00007 -0.00034 0.00057 0.00018 -0.00076 161 5PX -0.00021 0.00738 0.00034 0.00047 0.00676 162 5PY -0.00008 0.00237 -0.00009 0.00033 -0.00190 163 5PZ -0.00004 0.00026 0.00018 0.00020 -0.00121 164 9 C 1S 0.00004 -0.00041 -0.00009 -0.00009 0.00281 165 2S -0.00011 0.00148 -0.00015 0.00026 -0.00339 166 3S -0.00046 0.00992 -0.00031 0.00144 -0.00216 167 4PX -0.00013 0.00225 0.00097 0.00032 -0.01363 168 4PY 0.00020 -0.00436 -0.00068 -0.00041 -0.00417 169 4PZ -0.00004 -0.00055 0.00001 0.00020 -0.00059 170 5PX -0.00013 0.00194 -0.00030 0.00030 -0.00207 171 5PY 0.00012 -0.00319 0.00018 -0.00044 -0.00305 172 5PZ -0.00005 -0.00039 0.00006 -0.00001 -0.00026 173 10 C 1S -0.00001 -0.00002 0.00004 0.00001 -0.00015 174 2S 0.00004 0.00007 0.00001 -0.00005 0.00120 175 3S 0.00007 -0.00046 -0.00020 -0.00019 0.00168 176 4PX 0.00006 -0.00004 -0.00089 -0.00012 0.01141 177 4PY 0.00000 -0.00016 0.00030 -0.00002 -0.00835 178 4PZ 0.00000 0.00014 -0.00015 0.00010 -0.00023 179 5PX 0.00003 -0.00063 0.00028 -0.00022 0.00073 180 5PY 0.00008 -0.00139 -0.00006 -0.00018 0.00050 181 5PZ 0.00002 -0.00012 -0.00011 0.00004 0.00047 182 11 C 1S 0.00000 -0.00012 -0.00008 -0.00002 0.00117 183 2S 0.00000 0.00026 0.00018 0.00002 -0.00186 184 3S -0.00007 0.00258 0.00061 0.00016 -0.00058 185 4PX -0.00001 0.00047 0.00010 0.00005 -0.00366 186 4PY 0.00007 -0.00121 -0.00070 -0.00015 0.00944 187 4PZ 0.00007 -0.00002 -0.00028 -0.00016 0.00131 188 5PX 0.00001 -0.00042 -0.00001 -0.00002 -0.00072 189 5PY 0.00005 -0.00005 -0.00024 -0.00001 0.00182 190 5PZ 0.00003 0.00004 -0.00010 -0.00005 0.00032 191 12 C 1S 0.00002 -0.00059 0.00003 -0.00009 0.00027 192 2S -0.00006 0.00157 -0.00014 0.00020 -0.00012 193 3S -0.00013 0.00263 -0.00009 0.00036 0.00206 194 4PX -0.00013 0.00300 0.00053 0.00036 -0.00053 195 4PY 0.00000 0.00010 0.00018 -0.00001 -0.00513 196 4PZ 0.00003 0.00000 0.00010 -0.00026 -0.00203 197 5PX -0.00010 0.00292 -0.00018 0.00037 0.00190 198 5PY 0.00001 0.00047 0.00010 -0.00001 0.00155 199 5PZ 0.00003 0.00008 0.00001 -0.00013 -0.00020 200 13 C 1S -0.00005 0.00116 -0.00028 0.00017 -0.00098 201 2S 0.00014 -0.00260 0.00077 -0.00040 0.00085 202 3S 0.00040 -0.00720 0.00183 -0.00133 0.00037 203 4PX 0.00017 -0.00291 0.00004 -0.00051 0.00359 204 4PY 0.00013 0.00129 -0.00002 -0.00016 -0.00211 205 4PZ -0.00003 0.00003 0.00041 -0.00015 -0.00268 206 5PX 0.00010 -0.00194 0.00019 -0.00027 0.00199 207 5PY 0.00023 -0.00268 0.00079 -0.00050 -0.00383 208 5PZ -0.00002 -0.00043 0.00026 -0.00009 -0.00134 209 14 H 1S 0.00000 -0.00004 -0.00004 0.00000 0.00176 210 2S 0.00001 -0.00058 -0.00021 -0.00002 0.00191 211 15 H 1S -0.00004 -0.00020 0.00054 0.00001 -0.00524 212 2S 0.00024 -0.00726 0.00074 -0.00091 -0.00682 213 16 H 1S 0.00002 -0.00061 0.00001 -0.00004 0.00104 214 2S 0.00008 -0.00231 0.00000 -0.00024 0.00046 215 17 H 1S 0.00000 -0.00037 -0.00016 -0.00002 -0.00284 216 2S -0.00003 -0.00054 -0.00033 0.00006 -0.00338 217 18 H 1S 0.00007 -0.00116 -0.00027 -0.00017 0.00007 218 2S -0.00022 0.00194 -0.00148 0.00057 0.00116 121 122 123 124 125 121 6PY 0.00489 122 6PZ 0.00008 0.00087 123 7D 0 0.02634 -0.00196 0.75191 124 7D+1 0.01186 0.01298 -0.00024 0.75193 125 7D-1 0.01109 -0.01637 0.00011 -0.00035 0.75142 126 7D+2 0.02456 0.00128 -0.00065 -0.00070 -0.00077 127 7D-2 -0.01100 0.00088 0.00118 0.00042 -0.00050 128 8D 0 0.00725 -0.00057 0.20891 0.00066 -0.00067 129 8D+1 0.00348 0.00366 0.00051 0.21256 -0.00008 130 8D-1 0.00319 -0.00461 -0.00054 -0.00015 0.21297 131 8D+2 0.00684 0.00031 -0.00006 -0.00082 -0.00032 132 8D-2 -0.00303 0.00025 0.00041 0.00035 0.00004 133 7 Ag 1S -0.00047 -0.00014 0.00036 -0.00003 0.00027 134 2S -0.00530 -0.00008 -0.00244 0.00179 0.00227 135 3S -0.00409 -0.00048 -0.03457 0.01210 -0.00448 136 4PX 0.00134 -0.00027 0.00789 -0.00548 -0.00024 137 4PY -0.00056 -0.00017 -0.00012 0.00043 0.00131 138 4PZ 0.00001 0.00053 0.00265 0.00669 0.00012 139 5PX 0.00194 0.00142 -0.02287 0.01660 -0.00064 140 5PY 0.00075 0.00020 0.00250 -0.00172 -0.00292 141 5PZ -0.00002 -0.00028 -0.00747 -0.01841 -0.00171 142 6PX 0.00530 0.00136 -0.01594 0.02475 0.00822 143 6PY -0.00236 -0.00032 -0.00290 -0.01190 -0.00681 144 6PZ 0.00037 -0.00026 -0.00075 -0.00477 0.00235 145 7D 0 -0.00698 0.00016 -0.00924 0.00899 -0.00015 146 7D+1 -0.01203 0.00429 0.00894 0.02222 0.00000 147 7D-1 0.00564 0.00254 0.00025 0.00031 -0.00590 148 7D+2 0.00156 -0.00243 0.00752 -0.00883 -0.00069 149 7D-2 -0.01424 -0.00109 0.00191 -0.00057 0.00442 150 8D 0 -0.00188 0.00000 -0.00054 0.00050 -0.00016 151 8D+1 -0.00354 0.00113 0.00046 0.00077 -0.00045 152 8D-1 0.00165 0.00067 0.00030 0.00054 -0.00071 153 8D+2 0.00065 -0.00065 0.00053 -0.00050 -0.00042 154 8D-2 -0.00390 -0.00031 0.00117 0.00020 0.00047 155 8 N 1S -0.00171 -0.00019 0.00025 -0.00027 -0.00008 156 2S 0.00270 0.00030 -0.00080 0.00062 0.00010 157 3S 0.00459 0.00053 0.00071 0.00134 0.00117 158 4PX 0.00739 0.00108 -0.00113 0.00124 0.00039 159 4PY 0.00992 0.00083 -0.00001 -0.00005 0.00000 160 4PZ 0.00104 0.00165 0.00006 0.00023 -0.00008 161 5PX 0.00442 0.00058 -0.00365 0.00153 -0.00087 162 5PY -0.00252 -0.00031 -0.00036 -0.00002 -0.00029 163 5PZ -0.00046 0.00060 -0.00012 0.00000 0.00008 164 9 C 1S 0.00231 0.00040 0.00014 -0.00010 0.00001 165 2S -0.00350 -0.00047 -0.00047 0.00045 -0.00004 166 3S -0.00499 -0.00026 -0.00175 0.00109 -0.00031 167 4PX -0.01096 -0.00117 -0.00042 0.00038 -0.00001 168 4PY -0.00412 -0.00036 0.00093 -0.00092 -0.00004 169 4PZ 0.00004 -0.00047 0.00022 0.00026 -0.00024 170 5PX -0.00285 -0.00029 -0.00025 -0.00110 -0.00073 171 5PY -0.00203 -0.00022 -0.00287 -0.00017 -0.00082 172 5PZ 0.00001 -0.00032 -0.00022 -0.00049 0.00012 173 10 C 1S -0.00030 0.00009 0.00001 0.00000 -0.00001 174 2S 0.00125 -0.00001 0.00024 -0.00002 0.00006 175 3S 0.00071 0.00004 -0.00150 0.00021 0.00007 176 4PX 0.00827 0.00092 0.00008 0.00002 0.00008 177 4PY -0.00669 -0.00095 0.00000 -0.00003 -0.00001 178 4PZ -0.00027 -0.00122 0.00000 0.00006 0.00001 179 5PX 0.00101 -0.00003 0.00006 -0.00148 -0.00078 180 5PY 0.00086 0.00009 0.00123 0.00051 0.00074 181 5PZ 0.00034 -0.00046 0.00016 0.00036 -0.00007 182 11 C 1S 0.00123 0.00024 0.00005 -0.00003 -0.00001 183 2S -0.00212 -0.00036 0.00004 0.00012 0.00007 184 3S -0.00144 -0.00017 -0.00157 0.00011 -0.00064 185 4PX -0.00414 -0.00061 -0.00008 0.00009 0.00001 186 4PY 0.00556 0.00096 0.00031 -0.00017 -0.00001 187 4PZ 0.00056 -0.00007 -0.00005 -0.00024 0.00016 188 5PX -0.00036 -0.00004 0.00120 -0.00005 0.00020 189 5PY 0.00051 0.00022 -0.00162 0.00184 0.00079 190 5PZ 0.00004 -0.00008 -0.00024 -0.00019 0.00035 191 12 C 1S 0.00015 0.00011 0.00013 -0.00008 -0.00001 192 2S -0.00018 -0.00012 0.00000 0.00020 0.00002 193 3S 0.00175 0.00015 -0.00253 0.00067 0.00027 194 4PX 0.00287 -0.00020 -0.00051 0.00043 0.00005 195 4PY -0.00331 -0.00043 0.00009 -0.00005 0.00000 196 4PZ -0.00137 0.00118 -0.00002 -0.00010 0.00001 197 5PX 0.00047 0.00014 -0.00356 0.00178 0.00056 198 5PY 0.00148 0.00014 -0.00017 0.00071 -0.00023 199 5PZ -0.00016 0.00044 -0.00003 0.00049 -0.00021 200 13 C 1S -0.00098 -0.00002 -0.00017 0.00012 -0.00001 201 2S 0.00182 0.00001 0.00020 -0.00014 0.00010 202 3S 0.00363 0.00006 0.00294 -0.00154 -0.00048 203 4PX -0.00043 0.00049 0.00055 -0.00034 0.00004 204 4PY -0.00508 -0.00042 0.00033 -0.00001 0.00029 205 4PZ -0.00170 0.00201 0.00013 0.00037 -0.00021 206 5PX 0.00207 0.00026 -0.00298 0.00151 0.00093 207 5PY -0.00266 -0.00045 0.00111 0.00000 0.00122 208 5PZ -0.00073 0.00061 0.00026 -0.00093 0.00047 209 14 H 1S 0.00193 0.00021 0.00002 -0.00001 0.00000 210 2S 0.00238 0.00025 0.00065 -0.00007 0.00017 211 15 H 1S -0.00329 -0.00051 0.00001 0.00003 -0.00003 212 2S -0.00277 -0.00059 -0.00048 -0.00054 -0.00004 213 16 H 1S 0.00109 0.00022 0.00016 -0.00012 -0.00001 214 2S 0.00100 0.00014 0.00095 -0.00048 0.00005 215 17 H 1S -0.00258 -0.00018 0.00012 -0.00008 -0.00004 216 2S -0.00330 -0.00026 -0.00070 -0.00011 0.00014 217 18 H 1S -0.00230 0.00005 0.00029 -0.00016 0.00000 218 2S -0.00240 0.00014 -0.00058 -0.00055 -0.00078 126 127 128 129 130 126 7D+2 0.74560 127 7D-2 -0.00353 0.73959 128 8D 0 0.00010 0.00011 0.05816 129 8D+1 -0.00078 0.00031 0.00035 0.06018 130 8D-1 -0.00041 0.00000 -0.00034 -0.00003 0.06044 131 8D+2 0.20890 -0.00096 0.00008 -0.00040 -0.00014 132 8D-2 -0.00100 0.20686 0.00006 0.00015 0.00005 133 7 Ag 1S -0.00051 0.00174 -0.00068 0.00045 0.00015 134 2S 0.01171 0.02004 -0.00068 0.00020 0.00070 135 3S 0.04976 0.03150 -0.00881 0.00321 -0.00117 136 4PX -0.01731 0.00140 0.00153 -0.00099 0.00004 137 4PY 0.00235 0.00832 -0.00007 0.00011 0.00033 138 4PZ -0.00292 0.00011 0.00058 0.00166 -0.00002 139 5PX 0.04774 0.00069 -0.00673 0.00468 -0.00025 140 5PY 0.00164 -0.01342 0.00076 -0.00050 -0.00083 141 5PZ 0.00846 -0.00017 -0.00214 -0.00521 -0.00046 142 6PX 0.00517 -0.00314 -0.00451 0.00716 0.00242 143 6PY -0.00093 0.01415 -0.00075 -0.00348 -0.00200 144 6PZ 0.00267 -0.00103 -0.00016 -0.00127 0.00061 145 7D 0 0.00755 -0.00190 -0.00051 0.00049 -0.00026 146 7D+1 -0.00859 0.00045 0.00040 0.00067 -0.00048 147 7D-1 0.00038 0.00432 0.00020 0.00048 -0.00067 148 7D+2 -0.02533 -0.00009 -0.00044 -0.00042 -0.00042 149 7D-2 0.00010 0.02829 0.00128 -0.00003 0.00065 150 8D 0 -0.00032 -0.00136 0.00043 -0.00043 -0.00010 151 8D+1 -0.00040 0.00004 -0.00046 -0.00139 -0.00026 152 8D-1 0.00035 0.00063 0.00012 0.00026 0.00009 153 8D+2 -0.00342 -0.00068 -0.00053 0.00044 -0.00018 154 8D-2 0.00180 0.00564 0.00055 0.00010 -0.00004 155 8 N 1S -0.00084 0.00080 0.00005 -0.00008 -0.00002 156 2S 0.00216 -0.00202 -0.00014 0.00016 0.00002 157 3S 0.00364 -0.00253 0.00033 0.00038 0.00032 158 4PX 0.00381 -0.00382 0.00006 0.00031 0.00011 159 4PY -0.00016 -0.00013 0.00003 -0.00004 -0.00001 160 4PZ -0.00004 -0.00001 -0.00005 -0.00001 0.00001 161 5PX 0.00129 -0.00395 -0.00089 0.00041 -0.00026 162 5PY 0.00200 -0.00085 -0.00020 0.00005 -0.00012 163 5PZ 0.00023 -0.00024 -0.00009 -0.00005 0.00003 164 9 C 1S -0.00038 0.00007 0.00011 -0.00006 0.00001 165 2S 0.00112 -0.00009 -0.00024 0.00017 -0.00002 166 3S 0.00368 -0.00260 -0.00071 0.00035 -0.00014 167 4PX 0.00145 -0.00030 -0.00046 0.00016 -0.00006 168 4PY -0.00267 0.00194 0.00036 -0.00026 0.00003 169 4PZ -0.00031 0.00030 0.00006 0.00007 -0.00007 170 5PX 0.00149 -0.00168 -0.00008 -0.00028 -0.00022 171 5PY -0.00066 -0.00162 -0.00083 -0.00005 -0.00025 172 5PZ -0.00009 0.00000 -0.00006 -0.00012 0.00003 173 10 C 1S 0.00001 0.00012 -0.00009 0.00002 -0.00002 174 2S -0.00001 -0.00021 0.00021 -0.00004 0.00004 175 3S 0.00030 -0.00187 -0.00027 0.00006 0.00005 176 4PX -0.00014 -0.00051 0.00028 -0.00001 0.00006 177 4PY -0.00004 0.00002 0.00001 0.00001 0.00001 178 4PZ 0.00001 -0.00003 0.00002 0.00004 -0.00001 179 5PX 0.00069 -0.00044 0.00007 -0.00041 -0.00023 180 5PY -0.00180 0.00159 0.00035 0.00016 0.00023 181 5PZ -0.00022 0.00017 0.00005 0.00010 -0.00003 182 11 C 1S -0.00015 0.00013 -0.00001 -0.00001 -0.00001 183 2S 0.00038 -0.00024 0.00002 0.00005 0.00003 184 3S 0.00161 -0.00225 -0.00042 0.00002 -0.00019 185 4PX 0.00036 -0.00032 0.00003 0.00002 0.00001 186 4PY -0.00046 0.00015 0.00017 -0.00006 0.00002 187 4PZ -0.00010 -0.00005 0.00002 -0.00005 0.00004 188 5PX -0.00021 0.00058 0.00035 -0.00002 0.00006 189 5PY -0.00106 -0.00063 -0.00044 0.00052 0.00024 190 5PZ -0.00014 -0.00012 -0.00006 -0.00005 0.00010 191 12 C 1S -0.00022 0.00013 -0.00001 -0.00001 -0.00001 192 2S 0.00052 -0.00038 0.00007 0.00005 0.00001 193 3S 0.00227 -0.00024 -0.00062 0.00016 0.00009 194 4PX 0.00100 -0.00059 -0.00006 0.00008 -0.00001 195 4PY 0.00001 0.00003 -0.00004 0.00000 -0.00001 196 4PZ 0.00001 0.00003 -0.00001 -0.00001 -0.00001 197 5PX 0.00049 -0.00130 -0.00098 0.00050 0.00017 198 5PY -0.00075 -0.00037 0.00002 0.00018 -0.00005 199 5PZ -0.00015 0.00000 0.00001 0.00015 -0.00007 200 13 C 1S 0.00020 0.00000 -0.00004 0.00003 0.00000 201 2S -0.00044 -0.00001 0.00001 -0.00004 0.00002 202 3S -0.00247 -0.00017 0.00087 -0.00048 -0.00014 203 4PX -0.00043 -0.00011 0.00005 -0.00006 0.00003 204 4PY 0.00088 -0.00094 0.00015 0.00005 0.00009 205 4PZ 0.00016 -0.00003 0.00002 0.00009 -0.00005 206 5PX -0.00005 0.00000 -0.00076 0.00039 0.00030 207 5PY 0.00123 -0.00040 0.00023 0.00005 0.00033 208 5PZ 0.00037 -0.00002 0.00005 -0.00028 0.00014 209 14 H 1S -0.00009 0.00004 0.00001 0.00000 0.00000 210 2S -0.00054 0.00072 0.00021 -0.00003 0.00005 211 15 H 1S 0.00012 0.00014 -0.00016 0.00003 -0.00004 212 2S -0.00278 0.00186 -0.00027 -0.00014 -0.00002 213 16 H 1S -0.00034 0.00031 0.00004 -0.00005 -0.00001 214 2S -0.00159 0.00163 0.00025 -0.00014 0.00002 215 17 H 1S -0.00024 0.00023 0.00001 -0.00001 -0.00001 216 2S -0.00043 0.00038 -0.00028 -0.00001 0.00004 217 18 H 1S -0.00038 0.00022 0.00003 -0.00001 0.00001 218 2S -0.00127 0.00111 -0.00023 -0.00013 -0.00021 131 132 133 134 135 131 8D+2 0.05863 132 8D-2 -0.00029 0.05792 133 7 Ag 1S 0.00193 0.00038 0.98787 134 2S 0.00285 0.00753 -0.00776 0.27311 135 3S 0.01402 0.00947 0.00400 0.12673 0.09726 136 4PX -0.00261 0.00038 0.00041 0.00452 0.00498 137 4PY 0.00064 0.00185 -0.00124 -0.01850 -0.01243 138 4PZ -0.00050 0.00002 -0.00005 -0.00094 0.00006 139 5PX 0.01286 0.00002 -0.00418 -0.03099 -0.02168 140 5PY 0.00043 -0.00373 -0.00874 0.00418 0.00636 141 5PZ 0.00231 -0.00007 -0.00117 -0.00312 -0.00230 142 6PX 0.00093 -0.00094 -0.00099 -0.03204 -0.01960 143 6PY -0.00008 0.00385 0.00172 0.00217 0.00806 144 6PZ 0.00071 -0.00030 0.00032 -0.00469 -0.00160 145 7D 0 0.00059 -0.00149 -0.00176 0.02139 0.09367 146 7D+1 -0.00032 -0.00018 0.00042 -0.00118 -0.01221 147 7D-1 0.00035 0.00049 0.00019 -0.00257 -0.01542 148 7D+2 -0.00314 -0.00170 0.00112 0.00805 0.01291 149 7D-2 0.00114 0.00571 -0.00003 0.00355 0.02047 150 8D 0 -0.00049 -0.00067 0.00240 0.00263 0.02381 151 8D+1 0.00048 -0.00008 -0.00020 0.00004 -0.00320 152 8D-1 0.00016 -0.00003 -0.00035 -0.00047 -0.00424 153 8D+2 0.00016 -0.00065 0.00108 0.00220 0.00368 154 8D-2 0.00081 0.00096 -0.00007 0.00127 0.00609 155 8 N 1S -0.00028 0.00024 -0.00001 0.00466 0.00101 156 2S 0.00069 -0.00057 -0.00023 -0.01070 -0.00138 157 3S 0.00112 -0.00078 0.00025 -0.01970 -0.00377 158 4PX 0.00110 -0.00103 -0.00045 -0.02162 0.00098 159 4PY 0.00000 0.00002 0.00025 0.00101 -0.00349 160 4PZ -0.00002 -0.00002 0.00002 -0.00012 0.00110 161 5PX 0.00046 -0.00121 0.00086 -0.02118 -0.00333 162 5PY 0.00057 -0.00037 -0.00285 -0.01094 -0.00567 163 5PZ 0.00006 -0.00010 -0.00042 -0.00167 -0.00015 164 9 C 1S -0.00012 0.00008 0.00012 0.00306 0.00275 165 2S 0.00031 -0.00012 -0.00030 -0.00767 -0.00493 166 3S 0.00084 -0.00105 -0.00089 -0.03630 -0.01771 167 4PX 0.00021 -0.00017 -0.00069 -0.00977 -0.01012 168 4PY -0.00066 0.00060 0.00046 0.01647 0.01449 169 4PZ -0.00009 0.00013 0.00001 0.00185 0.00351 170 5PX 0.00047 -0.00057 -0.00402 -0.00782 -0.00391 171 5PY -0.00009 -0.00044 -0.00098 0.01090 0.00636 172 5PZ -0.00002 0.00002 -0.00015 0.00140 0.00163 173 10 C 1S -0.00001 0.00000 -0.00015 -0.00066 -0.00011 174 2S 0.00002 -0.00002 0.00029 0.00112 0.00169 175 3S 0.00021 -0.00048 -0.00151 0.00430 0.00685 176 4PX 0.00015 -0.00012 0.00044 0.00264 0.00711 177 4PY -0.00003 -0.00001 -0.00016 0.00034 0.00548 178 4PZ 0.00000 0.00003 -0.00006 -0.00010 0.00145 179 5PX 0.00034 -0.00014 -0.00157 0.00123 0.00079 180 5PY -0.00052 0.00050 0.00153 0.00409 0.00263 181 5PZ -0.00006 0.00007 0.00020 0.00037 0.00041 182 11 C 1S -0.00006 0.00003 0.00006 0.00074 0.00036 183 2S 0.00013 -0.00008 -0.00014 -0.00161 -0.00036 184 3S 0.00046 -0.00069 0.00027 -0.00774 -0.00183 185 4PX 0.00008 -0.00005 -0.00002 -0.00155 -0.00038 186 4PY 0.00000 0.00007 0.00034 0.00403 0.00230 187 4PZ -0.00001 0.00001 0.00006 0.00071 0.00003 188 5PX -0.00009 0.00018 -0.00021 0.00197 0.00017 189 5PY -0.00035 -0.00013 0.00190 0.00236 0.00463 190 5PZ -0.00004 -0.00003 0.00025 0.00045 0.00051 191 12 C 1S -0.00007 0.00004 0.00011 0.00177 0.00233 192 2S 0.00017 -0.00013 -0.00034 -0.00456 -0.00410 193 3S 0.00064 -0.00004 0.00119 -0.00567 -0.00476 194 4PX 0.00022 -0.00022 -0.00024 -0.00784 -0.01497 195 4PY -0.00004 -0.00002 -0.00020 0.00052 0.00835 196 4PZ 0.00000 -0.00001 0.00003 0.00013 0.00035 197 5PX 0.00006 -0.00037 0.00196 -0.00707 -0.00142 198 5PY -0.00023 -0.00005 0.00184 0.00026 0.00213 199 5PZ -0.00005 0.00001 0.00025 0.00005 -0.00001 200 13 C 1S 0.00004 0.00000 -0.00027 -0.00290 0.00080 201 2S -0.00012 0.00000 0.00056 0.00656 -0.00130 202 3S -0.00056 0.00006 0.00119 0.02365 0.00946 203 4PX -0.00007 0.00002 0.00042 0.00760 0.01613 204 4PY 0.00024 -0.00029 0.00016 0.00074 0.01456 205 4PZ 0.00004 -0.00003 0.00005 -0.00013 0.00178 206 5PX -0.00008 0.00016 0.00381 0.01172 0.00699 207 5PY 0.00040 -0.00013 -0.00184 0.00907 0.00538 208 5PZ 0.00011 -0.00002 -0.00016 0.00104 0.00051 209 14 H 1S 0.00000 -0.00001 0.00000 0.00019 -0.00032 210 2S -0.00014 0.00021 -0.00013 0.00263 0.00008 211 15 H 1S -0.00004 0.00002 -0.00008 -0.00212 -0.00620 212 2S -0.00074 0.00065 0.00050 0.02130 0.00605 213 16 H 1S -0.00012 0.00012 0.00009 0.00190 -0.00248 214 2S -0.00044 0.00051 0.00051 0.00624 -0.00023 215 17 H 1S -0.00007 0.00006 -0.00013 0.00093 0.00510 216 2S -0.00015 0.00008 -0.00053 0.00054 0.00334 217 18 H 1S -0.00014 0.00006 0.00019 0.00366 0.00739 218 2S -0.00046 0.00026 -0.00031 -0.00865 -0.00163 136 137 138 139 140 136 4PX 1.00178 137 4PY -0.00003 1.00023 138 4PZ 0.00040 0.00018 0.99811 139 5PX -0.00682 0.00140 -0.00104 0.02437 140 5PY 0.00033 -0.00189 -0.00055 0.00092 0.01005 141 5PZ -0.00124 -0.00046 0.00537 0.00245 0.00082 142 6PX -0.00104 -0.00006 -0.00014 0.01262 0.00155 143 6PY -0.00169 -0.00158 -0.00010 -0.00191 0.00258 144 6PZ -0.00002 0.00006 -0.00179 0.00097 0.00038 145 7D 0 -0.00106 0.00004 -0.00002 0.01374 0.02575 146 7D+1 0.00028 0.00027 0.00063 -0.00782 -0.00107 147 7D-1 0.00030 -0.00001 0.00033 -0.00152 -0.00498 148 7D+2 0.00165 0.00032 0.00004 -0.02634 0.02441 149 7D-2 0.00047 0.00003 0.00020 -0.02887 -0.00162 150 8D 0 0.00006 0.00077 0.00021 0.00396 0.00678 151 8D+1 -0.00016 0.00004 0.00016 -0.00220 -0.00029 152 8D-1 0.00010 -0.00013 0.00088 -0.00047 -0.00138 153 8D+2 -0.00048 0.00004 -0.00005 -0.00729 0.00669 154 8D-2 0.00014 0.00016 0.00007 -0.00813 -0.00052 155 8 N 1S -0.00034 -0.00050 -0.00004 -0.00015 0.00050 156 2S 0.00104 0.00105 0.00008 0.00048 -0.00099 157 3S -0.00008 0.00269 0.00016 0.00168 -0.00225 158 4PX 0.00262 0.00165 0.00012 -0.00103 -0.00068 159 4PY 0.00025 0.00042 0.00010 -0.00309 -0.00134 160 4PZ 0.00006 0.00004 -0.00042 -0.00049 0.00027 161 5PX 0.00082 0.00204 0.00014 0.00067 -0.00184 162 5PY -0.00025 -0.00174 -0.00026 0.00285 0.00182 163 5PZ -0.00003 -0.00025 -0.00006 0.00039 0.00045 164 9 C 1S 0.00033 0.00002 0.00003 -0.00075 -0.00039 165 2S -0.00080 0.00000 -0.00008 0.00194 0.00128 166 3S -0.00393 -0.00075 -0.00042 0.01021 0.00393 167 4PX -0.00098 0.00010 -0.00008 0.00515 0.00013 168 4PY 0.00013 -0.00122 0.00005 -0.00124 0.00163 169 4PZ 0.00011 -0.00017 -0.00034 -0.00033 0.00060 170 5PX 0.00141 -0.00160 -0.00020 0.00118 0.00121 171 5PY 0.00168 -0.00084 0.00008 -0.00208 -0.00072 172 5PZ 0.00031 -0.00011 -0.00031 -0.00039 0.00006 173 10 C 1S -0.00015 -0.00007 -0.00002 0.00027 0.00029 174 2S 0.00027 0.00021 0.00004 -0.00083 -0.00056 175 3S 0.00226 0.00000 0.00008 -0.00289 -0.00039 176 4PX 0.00093 0.00022 0.00007 -0.00404 0.00031 177 4PY 0.00023 0.00003 0.00000 -0.00064 0.00122 178 4PZ 0.00003 0.00003 0.00009 -0.00006 0.00026 179 5PX 0.00169 -0.00017 0.00005 -0.00204 -0.00112 180 5PY -0.00030 0.00058 0.00008 -0.00167 0.00032 181 5PZ -0.00006 0.00008 0.00018 -0.00020 0.00005 182 11 C 1S -0.00001 -0.00010 -0.00001 -0.00028 0.00010 183 2S -0.00001 0.00024 0.00002 0.00034 -0.00011 184 3S -0.00014 0.00100 0.00004 0.00136 -0.00097 185 4PX 0.00001 0.00031 0.00002 0.00072 -0.00011 186 4PY 0.00013 0.00004 0.00000 -0.00160 -0.00049 187 4PZ -0.00006 0.00002 0.00030 -0.00006 -0.00019 188 5PX -0.00015 -0.00042 -0.00004 0.00024 0.00010 189 5PY -0.00059 0.00075 0.00007 -0.00042 0.00041 190 5PZ -0.00012 0.00011 0.00012 0.00003 0.00000 191 12 C 1S -0.00006 0.00003 0.00001 -0.00063 0.00029 192 2S 0.00011 0.00001 -0.00003 0.00113 -0.00023 193 3S 0.00051 -0.00014 0.00003 0.00040 0.00127 194 4PX 0.00053 -0.00028 -0.00005 0.00243 -0.00072 195 4PY 0.00003 0.00001 -0.00001 -0.00075 0.00086 196 4PZ -0.00001 -0.00001 0.00008 -0.00010 -0.00003 197 5PX -0.00062 0.00075 0.00004 0.00132 0.00109 198 5PY -0.00019 0.00104 0.00011 -0.00096 -0.00031 199 5PZ -0.00002 0.00012 -0.00003 -0.00013 -0.00009 200 13 C 1S 0.00000 -0.00021 -0.00004 0.00049 0.00067 201 2S -0.00002 0.00053 0.00012 -0.00097 -0.00222 202 3S 0.00155 0.00219 0.00043 -0.00608 -0.00676 203 4PX -0.00023 0.00104 0.00014 -0.00350 -0.00007 204 4PY 0.00052 0.00068 0.00017 -0.00068 0.00070 205 4PZ 0.00012 0.00006 -0.00030 -0.00023 0.00017 206 5PX 0.00031 0.00088 0.00025 -0.00306 0.00012 207 5PY 0.00099 -0.00047 0.00006 -0.00101 -0.00127 208 5PZ 0.00015 -0.00005 -0.00002 -0.00023 -0.00017 209 14 H 1S 0.00010 -0.00010 0.00000 -0.00038 0.00004 210 2S 0.00022 -0.00061 -0.00004 -0.00066 0.00034 211 15 H 1S -0.00026 0.00002 -0.00002 0.00044 -0.00029 212 2S 0.00177 -0.00048 0.00017 -0.00482 -0.00147 213 16 H 1S -0.00018 -0.00017 -0.00001 0.00067 -0.00070 214 2S -0.00001 -0.00024 0.00004 -0.00082 -0.00044 215 17 H 1S -0.00017 -0.00005 -0.00001 -0.00040 0.00062 216 2S -0.00043 -0.00052 -0.00008 0.00049 0.00110 217 18 H 1S -0.00040 0.00017 0.00003 -0.00038 0.00063 218 2S -0.00164 -0.00079 -0.00025 0.00299 0.00348 141 142 143 144 145 141 5PZ 0.00242 142 6PX 0.00123 0.02094 143 6PY 0.00014 -0.00479 0.00450 144 6PZ 0.00053 0.00143 -0.00005 0.00093 145 7D 0 0.00212 0.01115 0.03124 0.00145 0.75133 146 7D+1 -0.00461 -0.02756 0.01101 -0.01219 -0.00024 147 7D-1 -0.00701 0.00593 -0.00927 -0.01714 -0.00009 148 7D+2 -0.00133 -0.02852 0.02333 -0.00136 -0.00037 149 7D-2 -0.00015 -0.03265 0.00953 0.00021 -0.00071 150 8D 0 0.00063 0.00339 0.00862 0.00043 0.20904 151 8D+1 -0.00117 -0.00803 0.00324 -0.00345 0.00049 152 8D-1 -0.00169 0.00163 -0.00266 -0.00485 0.00048 153 8D+2 -0.00037 -0.00772 0.00649 -0.00035 -0.00058 154 8D-2 -0.00009 -0.00933 0.00260 0.00005 -0.00032 155 8 N 1S 0.00000 -0.00443 0.00155 -0.00032 -0.00028 156 2S 0.00006 0.00751 -0.00205 0.00061 0.00021 157 3S 0.00010 0.01223 -0.00371 0.00088 0.00228 158 4PX 0.00035 0.01952 -0.00521 0.00130 0.00213 159 4PY -0.00041 0.02702 -0.00623 0.00154 -0.00028 160 4PZ 0.00050 0.00347 0.00008 -0.00160 -0.00004 161 5PX 0.00013 0.01206 -0.00365 0.00083 -0.00048 162 5PY 0.00053 -0.00541 0.00252 -0.00009 0.00139 163 5PZ 0.00022 -0.00073 0.00074 -0.00075 0.00023 164 9 C 1S -0.00009 0.00596 -0.00169 0.00026 -0.00051 165 2S 0.00031 -0.00922 0.00209 -0.00035 -0.00003 166 3S 0.00146 -0.00824 0.00370 -0.00004 0.01140 167 4PX 0.00046 -0.02165 0.00882 -0.00146 0.00147 168 4PY -0.00025 -0.01512 0.00210 -0.00073 -0.00135 169 4PZ 0.00018 -0.00171 -0.00005 0.00130 -0.00031 170 5PX 0.00044 -0.00652 0.00274 -0.00018 -0.00037 171 5PY -0.00033 -0.00682 0.00143 -0.00061 -0.00378 172 5PZ 0.00026 -0.00073 0.00001 0.00064 -0.00069 173 10 C 1S 0.00006 -0.00005 -0.00004 -0.00005 0.00018 174 2S -0.00013 0.00228 -0.00044 0.00019 0.00014 175 3S -0.00017 0.00018 0.00009 0.00016 -0.00480 176 4PX -0.00024 0.01512 -0.00755 0.00119 -0.00070 177 4PY 0.00012 -0.01622 0.00647 -0.00099 0.00022 178 4PZ -0.00045 -0.00189 0.00017 0.00185 0.00005 179 5PX -0.00020 0.00122 -0.00077 0.00007 -0.00333 180 5PY -0.00017 0.00182 -0.00065 0.00000 -0.00172 181 5PZ -0.00033 0.00027 -0.00038 0.00082 -0.00001 182 11 C 1S 0.00001 0.00298 -0.00131 0.00005 -0.00005 183 2S 0.00000 -0.00481 0.00220 -0.00009 -0.00009 184 3S 0.00011 -0.00227 0.00129 0.00001 0.00117 185 4PX 0.00004 -0.00933 0.00392 -0.00025 0.00021 186 4PY -0.00017 0.01115 -0.00580 0.00093 -0.00060 187 4PZ -0.00031 0.00119 -0.00073 0.00004 0.00008 188 5PX -0.00001 -0.00103 0.00029 -0.00010 0.00261 189 5PY -0.00003 0.00121 -0.00064 0.00017 0.00045 190 5PZ -0.00020 0.00013 -0.00011 0.00005 0.00010 191 12 C 1S -0.00002 0.00115 -0.00020 0.00003 -0.00019 192 2S 0.00010 -0.00147 0.00017 -0.00002 0.00065 193 3S 0.00023 0.00439 -0.00094 0.00025 -0.00171 194 4PX 0.00010 0.00541 -0.00319 -0.00003 0.00101 195 4PY 0.00004 -0.00738 0.00368 -0.00036 0.00001 196 4PZ 0.00056 -0.00170 0.00146 -0.00262 -0.00005 197 5PX 0.00027 0.00232 -0.00035 0.00027 0.00057 198 5PY -0.00017 0.00376 -0.00115 0.00028 -0.00107 199 5PZ 0.00036 0.00022 0.00020 -0.00089 -0.00013 200 13 C 1S 0.00019 -0.00173 0.00119 -0.00011 0.00039 201 2S -0.00046 0.00363 -0.00218 0.00007 -0.00126 202 3S -0.00149 0.00584 -0.00436 -0.00016 -0.00233 203 4PX -0.00026 0.00178 0.00123 0.00041 -0.00135 204 4PY -0.00005 -0.01452 0.00273 -0.00007 -0.00008 205 4PZ 0.00105 -0.00263 0.00176 -0.00344 -0.00021 206 5PX -0.00037 0.00492 -0.00181 0.00014 -0.00191 207 5PY -0.00032 -0.00830 0.00174 -0.00045 0.00047 208 5PZ 0.00009 -0.00143 0.00071 -0.00120 0.00006 209 14 H 1S -0.00003 0.00403 -0.00175 0.00016 -0.00006 210 2S -0.00005 0.00464 -0.00216 0.00015 0.00124 211 15 H 1S 0.00003 -0.00569 0.00297 -0.00055 0.00104 212 2S -0.00075 -0.00762 0.00249 -0.00093 -0.00674 213 16 H 1S -0.00006 0.00318 -0.00101 0.00006 -0.00001 214 2S -0.00023 0.00224 -0.00107 0.00000 -0.00141 215 17 H 1S 0.00008 -0.00567 0.00291 -0.00035 -0.00004 216 2S 0.00019 -0.00693 0.00342 -0.00037 0.00088 217 18 H 1S 0.00002 -0.00555 0.00133 -0.00007 -0.00049 218 2S 0.00072 -0.00384 0.00210 0.00021 0.00062 146 147 148 149 150 146 7D+1 0.75098 147 7D-1 0.00020 0.75109 148 7D+2 -0.00110 0.00077 0.74399 149 7D-2 -0.00023 -0.00046 0.00247 0.74001 150 8D 0 0.00060 0.00061 -0.00053 -0.00056 0.05828 151 8D+1 0.21311 0.00009 -0.00088 -0.00033 0.00033 152 8D-1 0.00010 0.21313 0.00044 0.00011 0.00031 153 8D+2 -0.00082 0.00035 0.20904 0.00071 -0.00028 154 8D-2 -0.00033 0.00007 0.00035 0.20683 -0.00020 155 8 N 1S -0.00021 -0.00002 0.00103 -0.00201 -0.00023 156 2S 0.00062 0.00006 -0.00235 0.00493 0.00029 157 3S -0.00042 0.00028 -0.00538 0.00614 0.00107 158 4PX 0.00104 -0.00006 -0.00405 0.01085 0.00123 159 4PY -0.00024 0.00017 -0.00125 -0.00110 0.00018 160 4PZ 0.00094 -0.00061 -0.00035 -0.00019 -0.00002 161 5PX 0.00201 0.00026 -0.00661 0.00361 0.00020 162 5PY 0.00026 -0.00072 0.01245 0.00668 0.00040 163 5PZ 0.00276 -0.00107 0.00125 0.00081 0.00005 164 9 C 1S 0.00008 0.00003 0.00068 0.00017 -0.00008 165 2S -0.00027 0.00008 -0.00038 -0.00013 -0.00013 166 3S -0.00070 -0.00149 -0.00780 -0.00220 0.00328 167 4PX -0.00031 -0.00003 -0.00253 -0.00034 0.00035 168 4PY 0.00002 0.00012 0.00612 -0.00129 -0.00080 169 4PZ 0.00155 -0.00196 0.00071 -0.00008 -0.00018 170 5PX 0.00086 0.00008 0.01011 0.01515 -0.00011 171 5PY 0.00375 -0.00059 0.01341 0.00569 -0.00123 172 5PZ -0.00102 -0.00178 0.00191 0.00090 -0.00023 173 10 C 1S -0.00007 -0.00002 -0.00007 -0.00030 0.00001 174 2S 0.00003 0.00003 -0.00090 0.00016 0.00011 175 3S 0.00091 0.00036 0.00798 0.00998 -0.00135 176 4PX 0.00029 0.00007 0.00051 0.00181 -0.00018 177 4PY -0.00004 -0.00003 -0.00017 0.00016 -0.00035 178 4PZ 0.00028 0.00022 -0.00008 -0.00005 -0.00005 179 5PX 0.00191 0.00044 0.00695 0.00936 -0.00091 180 5PY -0.00224 0.00062 -0.00428 -0.00547 -0.00056 181 5PZ 0.00127 0.00075 -0.00077 -0.00087 -0.00001 182 11 C 1S -0.00001 -0.00001 0.00036 -0.00005 0.00002 183 2S -0.00006 0.00006 -0.00058 0.00024 -0.00008 184 3S 0.00119 -0.00005 -0.00660 0.00053 0.00038 185 4PX -0.00001 0.00004 -0.00115 0.00021 -0.00003 186 4PY 0.00018 -0.00016 0.00062 -0.00011 -0.00001 187 4PZ -0.00082 0.00169 0.00009 -0.00012 0.00006 188 5PX -0.00087 -0.00023 -0.00158 -0.00290 0.00071 189 5PY -0.00123 -0.00017 -0.00553 -0.00633 0.00007 190 5PZ -0.00118 0.00062 -0.00072 -0.00083 0.00002 191 12 C 1S -0.00005 0.00002 0.00004 -0.00055 -0.00010 192 2S -0.00001 -0.00006 -0.00032 0.00147 0.00028 193 3S 0.00099 0.00030 -0.00079 0.00341 -0.00035 194 4PX 0.00024 -0.00014 0.00010 0.00311 0.00045 195 4PY 0.00007 0.00003 0.00000 0.00000 -0.00015 196 4PZ -0.00039 -0.00019 0.00012 0.00010 0.00000 197 5PX -0.00034 -0.00005 -0.00537 -0.00238 0.00018 198 5PY -0.00056 0.00053 -0.01051 -0.00577 -0.00025 199 5PZ -0.00018 0.00033 -0.00119 -0.00073 -0.00001 200 13 C 1S 0.00005 -0.00008 0.00039 0.00089 0.00015 201 2S -0.00012 0.00024 -0.00105 -0.00239 -0.00040 202 3S 0.00007 0.00086 -0.00979 -0.00639 -0.00074 203 4PX -0.00016 0.00029 -0.00187 -0.00248 -0.00053 204 4PY 0.00026 0.00033 -0.00067 0.00247 -0.00020 205 4PZ 0.00067 -0.00172 -0.00003 0.00044 -0.00007 206 5PX -0.00061 0.00061 -0.00997 -0.00705 -0.00064 207 5PY -0.00013 -0.00043 0.01216 0.00516 -0.00002 208 5PZ 0.00045 -0.00169 0.00123 0.00077 0.00000 209 14 H 1S 0.00005 -0.00002 0.00043 0.00034 0.00002 210 2S -0.00045 -0.00019 0.00113 -0.00104 0.00037 211 15 H 1S -0.00027 -0.00001 -0.00177 -0.00060 0.00027 212 2S 0.00204 0.00003 0.01034 -0.00293 -0.00213 213 16 H 1S -0.00004 -0.00003 0.00047 -0.00055 0.00016 214 2S -0.00049 0.00031 0.00106 -0.00231 -0.00033 215 17 H 1S -0.00010 0.00000 0.00008 -0.00065 -0.00010 216 2S -0.00003 -0.00038 0.00416 -0.00002 0.00010 217 18 H 1S -0.00011 0.00003 0.00039 -0.00116 -0.00029 218 2S 0.00013 -0.00006 0.00051 -0.00230 0.00014 151 152 153 154 155 151 8D+1 0.06057 152 8D-1 0.00003 0.06055 153 8D+2 -0.00040 0.00016 0.05884 154 8D-2 -0.00016 0.00009 0.00012 0.05787 155 8 N 1S -0.00009 0.00000 0.00033 -0.00087 1.04878 156 2S 0.00023 0.00000 -0.00064 0.00193 -0.10054 157 3S -0.00006 0.00005 -0.00151 0.00237 -0.11298 158 4PX 0.00045 -0.00010 -0.00090 0.00399 -0.01822 159 4PY -0.00008 -0.00009 0.00136 -0.00050 0.00000 160 4PZ 0.00020 -0.00025 0.00006 -0.00009 -0.00001 161 5PX 0.00063 0.00004 -0.00182 0.00149 -0.02257 162 5PY 0.00006 -0.00016 0.00313 0.00185 0.00000 163 5PZ 0.00077 -0.00035 0.00027 0.00022 -0.00001 164 9 C 1S 0.00006 -0.00001 0.00027 0.00017 0.00691 165 2S -0.00012 0.00005 -0.00032 -0.00029 -0.01196 166 3S -0.00026 -0.00037 -0.00299 -0.00097 0.00347 167 4PX -0.00011 0.00012 -0.00199 0.00001 -0.01810 168 4PY 0.00003 0.00012 0.00082 -0.00036 -0.03264 169 4PZ 0.00030 -0.00051 0.00008 -0.00003 -0.00421 170 5PX 0.00024 0.00005 0.00266 0.00422 0.00809 171 5PY 0.00110 -0.00014 0.00349 0.00175 0.00732 172 5PZ -0.00038 -0.00044 0.00051 0.00027 0.00095 173 10 C 1S -0.00002 0.00002 -0.00028 -0.00012 -0.00077 174 2S 0.00001 -0.00003 0.00018 0.00011 0.00039 175 3S 0.00028 0.00007 0.00269 0.00289 -0.00326 176 4PX 0.00010 -0.00007 0.00096 0.00040 0.00345 177 4PY -0.00002 0.00004 -0.00007 -0.00009 0.00469 178 4PZ 0.00000 0.00007 0.00000 -0.00003 0.00059 179 5PX 0.00057 0.00013 0.00206 0.00278 -0.00101 180 5PY -0.00065 0.00016 -0.00099 -0.00165 -0.00645 181 5PZ 0.00036 0.00019 -0.00018 -0.00026 -0.00084 182 11 C 1S 0.00001 -0.00001 0.00006 -0.00005 -0.00135 183 2S -0.00003 0.00003 -0.00014 0.00010 0.00098 184 3S 0.00034 0.00000 -0.00188 0.00022 0.01248 185 4PX -0.00001 0.00003 -0.00024 0.00007 0.00353 186 4PY 0.00006 -0.00009 0.00037 -0.00005 0.00000 187 4PZ -0.00024 0.00050 0.00007 -0.00004 0.00000 188 5PX -0.00025 -0.00007 -0.00043 -0.00088 0.00890 189 5PY -0.00036 -0.00007 -0.00143 -0.00189 0.00000 190 5PZ -0.00033 0.00016 -0.00018 -0.00025 0.00000 191 12 C 1S -0.00002 0.00001 0.00004 -0.00030 -0.00077 192 2S 0.00000 -0.00002 -0.00022 0.00062 0.00039 193 3S 0.00031 0.00006 -0.00030 0.00122 -0.00326 194 4PX 0.00010 -0.00004 -0.00045 0.00135 0.00345 195 4PY 0.00002 0.00001 -0.00010 -0.00012 -0.00469 196 4PZ -0.00010 0.00007 0.00002 0.00000 -0.00059 197 5PX -0.00009 -0.00003 -0.00154 -0.00065 -0.00101 198 5PY -0.00015 0.00011 -0.00270 -0.00163 0.00645 199 5PZ -0.00007 0.00018 -0.00029 -0.00021 0.00084 200 13 C 1S 0.00002 -0.00003 0.00011 0.00030 0.00691 201 2S -0.00005 0.00007 -0.00015 -0.00070 -0.01196 202 3S 0.00004 0.00022 -0.00222 -0.00176 0.00347 203 4PX -0.00006 0.00007 0.00023 -0.00123 -0.01810 204 4PY 0.00012 0.00017 -0.00119 0.00069 0.03264 205 4PZ 0.00019 -0.00036 -0.00017 0.00010 0.00420 206 5PX -0.00015 0.00014 -0.00252 -0.00201 0.00809 207 5PY -0.00005 -0.00007 0.00304 0.00150 -0.00732 208 5PZ 0.00018 -0.00048 0.00028 0.00021 -0.00094 209 14 H 1S 0.00002 -0.00001 0.00011 0.00013 -0.00106 210 2S -0.00012 -0.00007 0.00035 -0.00029 0.00381 211 15 H 1S -0.00011 0.00002 -0.00047 -0.00028 0.00797 212 2S 0.00058 0.00003 0.00303 -0.00084 0.01093 213 16 H 1S -0.00001 -0.00002 0.00006 -0.00006 -0.00245 214 2S -0.00014 0.00009 0.00025 -0.00063 -0.00315 215 17 H 1S -0.00004 0.00000 0.00010 -0.00030 -0.00245 216 2S -0.00002 -0.00009 0.00116 -0.00018 -0.00315 217 18 H 1S -0.00004 0.00005 -0.00011 -0.00057 0.00797 218 2S 0.00001 0.00000 -0.00006 -0.00098 0.01093 156 157 158 159 160 156 2S 0.24169 157 3S 0.21495 0.20894 158 4PX 0.03632 0.10479 0.41508 159 4PY 0.00000 -0.00001 -0.00001 0.31374 160 4PZ 0.00002 0.00005 0.00005 0.00098 0.30617 161 5PX 0.05983 0.08455 0.16888 -0.00001 0.00002 162 5PY 0.00000 0.00000 0.00000 -0.04673 -0.02223 163 5PZ 0.00003 0.00004 0.00002 -0.02220 0.12320 164 9 C 1S -0.01204 -0.00695 0.02784 0.03963 0.00510 165 2S 0.02054 0.00794 -0.06087 -0.08551 -0.01102 166 3S -0.00505 -0.01008 -0.05117 -0.12596 -0.01601 167 4PX 0.04056 0.01205 -0.05022 -0.10143 -0.01314 168 4PY 0.07255 0.04491 -0.11967 -0.16594 -0.04195 169 4PZ 0.00936 0.00585 -0.01553 -0.04193 0.15408 170 5PX -0.01839 -0.01406 0.02597 -0.05537 -0.00727 171 5PY -0.00398 -0.00189 0.01120 -0.04637 -0.01174 172 5PZ -0.00054 -0.00024 0.00140 -0.01196 0.04423 173 10 C 1S 0.00194 -0.00082 -0.01233 -0.00555 -0.00072 174 2S -0.00168 0.00508 0.03128 0.01153 0.00150 175 3S 0.00495 0.01729 0.07350 -0.01402 -0.00180 176 4PX -0.01239 0.01167 0.05844 0.02165 0.00281 177 4PY -0.01152 -0.02449 0.00791 0.01472 0.00511 178 4PZ -0.00147 -0.00305 0.00111 0.00513 -0.02436 179 5PX 0.00404 0.00847 0.04058 0.01074 0.00123 180 5PY 0.00751 0.00188 -0.01973 0.03996 0.00747 181 5PZ 0.00099 0.00031 -0.00246 0.00759 -0.01774 182 11 C 1S 0.00202 0.01027 -0.00575 0.00000 0.00000 183 2S -0.00224 -0.01469 0.01246 0.00000 0.00001 184 3S -0.01654 -0.01841 0.04571 0.00000 0.00002 185 4PX -0.00818 -0.02281 0.02113 -0.00001 0.00006 186 4PY 0.00000 0.00000 -0.00001 -0.02427 0.00966 187 4PZ 0.00000 -0.00001 0.00006 0.00963 -0.09798 188 5PX -0.02130 -0.01878 -0.01168 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 -0.00697 0.00462 190 5PZ -0.00001 -0.00001 0.00001 0.00440 -0.04092 191 12 C 1S 0.00194 -0.00082 -0.01233 0.00555 0.00071 192 2S -0.00168 0.00508 0.03128 -0.01154 -0.00147 193 3S 0.00495 0.01729 0.07350 0.01401 0.00187 194 4PX -0.01239 0.01167 0.05844 -0.02166 -0.00273 195 4PY 0.01152 0.02449 -0.00792 0.01472 0.00511 196 4PZ 0.00146 0.00306 -0.00103 0.00511 -0.02437 197 5PX 0.00404 0.00847 0.04058 -0.01074 -0.00117 198 5PY -0.00751 -0.00189 0.01972 0.03995 0.00749 199 5PZ -0.00099 -0.00030 0.00251 0.00758 -0.01774 200 13 C 1S -0.01204 -0.00695 0.02784 -0.03964 -0.00508 201 2S 0.02054 0.00794 -0.06087 0.08552 0.01096 202 3S -0.00505 -0.01008 -0.05117 0.12596 0.01596 203 4PX 0.04056 0.01205 -0.05022 0.10145 0.01295 204 4PY -0.07256 -0.04491 0.11969 -0.16597 -0.04184 205 4PZ -0.00932 -0.00584 0.01533 -0.04184 0.15411 206 5PX -0.01840 -0.01406 0.02596 0.05537 0.00725 207 5PY 0.00398 0.00189 -0.01120 -0.04637 -0.01175 208 5PZ 0.00052 0.00023 -0.00142 -0.01191 0.04423 209 14 H 1S 0.00233 0.00727 0.00075 0.00000 0.00000 210 2S -0.01045 -0.00051 -0.00287 0.00000 0.00000 211 15 H 1S -0.02007 -0.02597 -0.01433 0.02743 0.00354 212 2S -0.01913 -0.02791 -0.03145 0.04703 0.00603 213 16 H 1S 0.00699 0.00682 -0.01622 -0.01703 -0.00219 214 2S 0.00639 0.00045 -0.03527 0.00065 -0.00002 215 17 H 1S 0.00699 0.00682 -0.01622 0.01703 0.00217 216 2S 0.00639 0.00045 -0.03527 -0.00064 -0.00001 217 18 H 1S -0.02007 -0.02597 -0.01433 -0.02742 -0.00355 218 2S -0.01913 -0.02790 -0.03145 -0.04703 -0.00605 161 162 163 164 165 161 5PX 0.08420 162 5PY 0.00000 0.01836 163 5PZ 0.00001 -0.00441 0.05213 164 9 C 1S 0.01323 -0.00227 -0.00030 1.03898 165 2S -0.02815 0.00568 0.00074 -0.07642 0.19579 166 3S -0.02635 0.02441 0.00329 -0.08836 0.15094 167 4PX -0.02943 0.03107 0.00394 0.00122 -0.00026 168 4PY -0.02054 0.02714 -0.00453 0.00643 -0.01273 169 4PZ -0.00279 -0.00446 0.06149 0.00082 -0.00162 170 5PX 0.00386 0.01456 0.00179 -0.00046 0.01130 171 5PY 0.00742 0.01363 -0.00057 0.01894 -0.03819 172 5PZ 0.00088 -0.00060 0.01817 0.00245 -0.00491 173 10 C 1S -0.00526 0.00313 0.00040 0.00951 -0.01901 174 2S 0.01431 -0.00574 -0.00073 -0.01874 0.03411 175 3S 0.03174 -0.00033 -0.00005 -0.00604 0.01813 176 4PX 0.02927 -0.02298 -0.00291 -0.04826 0.10178 177 4PY 0.00022 0.02658 0.00590 -0.00281 0.00589 178 4PZ 0.00000 0.00590 -0.01841 -0.00039 0.00083 179 5PX 0.01814 -0.00222 -0.00038 0.01941 -0.02274 180 5PY -0.00736 -0.00860 0.00022 -0.01000 0.01880 181 5PZ -0.00093 0.00025 -0.01048 -0.00128 0.00241 182 11 C 1S -0.00186 0.00000 0.00000 -0.00180 0.00305 183 2S 0.00441 0.00000 0.00000 0.00319 -0.00709 184 3S 0.01453 0.00000 0.00001 0.01015 -0.01556 185 4PX -0.00096 0.00000 0.00002 0.00744 -0.01759 186 4PY 0.00000 -0.03509 0.00222 -0.00433 0.01312 187 4PZ 0.00002 0.00222 -0.05201 -0.00055 0.00168 188 5PX -0.01019 0.00000 0.00000 -0.00507 0.00701 189 5PY 0.00000 -0.00532 0.00208 -0.01783 0.02561 190 5PZ 0.00001 0.00198 -0.02043 -0.00230 0.00331 191 12 C 1S -0.00526 -0.00313 -0.00040 -0.00203 0.00359 192 2S 0.01431 0.00574 0.00074 0.00369 -0.00844 193 3S 0.03174 0.00033 0.00008 0.01649 -0.03178 194 4PX 0.02927 0.02297 0.00296 0.00273 -0.01014 195 4PY -0.00022 0.02658 0.00590 -0.00453 0.00997 196 4PZ 0.00005 0.00592 -0.01841 -0.00058 0.00128 197 5PX 0.01814 0.00222 0.00040 -0.00719 0.00825 198 5PY 0.00736 -0.00860 0.00023 0.00011 0.00054 199 5PZ 0.00095 0.00025 -0.01048 0.00001 0.00007 200 13 C 1S 0.01323 0.00226 0.00031 -0.00180 0.00400 201 2S -0.02815 -0.00568 -0.00077 0.00400 -0.01140 202 3S -0.02636 -0.02441 -0.00331 0.01216 -0.02171 203 4PX -0.02943 -0.03106 -0.00402 0.00202 -0.00224 204 4PY 0.02055 0.02714 -0.00451 -0.01077 0.02627 205 4PZ 0.00271 -0.00449 0.06149 -0.00139 0.00338 206 5PX 0.00385 -0.01456 -0.00180 0.00058 -0.00809 207 5PY -0.00742 0.01363 -0.00057 -0.00457 0.00375 208 5PZ -0.00090 -0.00061 0.01817 -0.00059 0.00049 209 14 H 1S 0.00598 0.00000 0.00000 -0.00379 0.00893 210 2S 0.00174 0.00000 0.00000 -0.00741 0.01457 211 15 H 1S -0.02263 -0.00158 -0.00020 -0.03430 0.07322 212 2S -0.02356 -0.00333 -0.00047 -0.00051 0.00505 213 16 H 1S -0.00586 -0.00857 -0.00112 0.00658 -0.01604 214 2S -0.01416 -0.01144 -0.00153 0.00855 -0.01547 215 17 H 1S -0.00586 0.00857 0.00111 -0.00061 0.00218 216 2S -0.01416 0.01144 0.00152 -0.00376 0.00689 217 18 H 1S -0.02263 0.00158 0.00018 -0.00510 0.01222 218 2S -0.02356 0.00333 0.00044 -0.00453 0.01745 166 167 168 169 170 166 3S 0.15116 167 4PX 0.03269 0.29344 168 4PY 0.02019 -0.02302 0.28764 169 4PZ 0.00263 -0.00290 0.00568 0.24395 170 5PX 0.02349 0.02954 0.00742 0.00093 0.02106 171 5PY -0.01505 0.00937 0.05899 -0.00250 0.01187 172 5PZ -0.00195 0.00108 -0.00236 0.07818 0.00153 173 10 C 1S -0.00155 0.04834 -0.00071 -0.00006 -0.00477 174 2S 0.01200 -0.09702 0.00107 0.00008 0.00071 175 3S 0.00718 -0.08817 0.01891 0.00236 0.00816 176 4PX 0.05266 -0.21553 -0.00342 -0.00070 -0.01479 177 4PY 0.01897 -0.00307 0.01471 -0.01949 0.02370 178 4PZ 0.00241 -0.00063 -0.01948 0.16344 0.00307 179 5PX -0.02563 0.00336 -0.01491 -0.00198 0.00237 180 5PY 0.00340 -0.01398 -0.02308 -0.01052 -0.01067 181 5PZ 0.00040 -0.00182 -0.01051 0.05667 -0.00136 182 11 C 1S 0.00980 -0.00951 0.00261 0.00033 -0.00609 183 2S -0.01699 0.02404 -0.00596 -0.00075 0.00840 184 3S -0.01845 0.02144 -0.02382 -0.00305 0.01070 185 4PX -0.03923 0.03245 -0.00094 -0.00009 0.02158 186 4PY -0.02831 -0.02268 0.01256 0.00093 -0.01510 187 4PZ -0.00373 -0.00292 0.00097 0.00520 -0.00188 188 5PX 0.00523 -0.00962 -0.00571 -0.00070 0.00268 189 5PY 0.01734 -0.04122 0.01662 0.00259 -0.00359 190 5PZ 0.00223 -0.00534 0.00265 -0.00330 -0.00045 191 12 C 1S 0.01315 -0.00302 0.00480 0.00061 -0.00919 192 2S -0.01897 0.00696 -0.01202 -0.00154 0.01405 193 3S -0.03955 0.01719 -0.04547 -0.00583 0.00864 194 4PX 0.01522 -0.01503 -0.02057 -0.00261 0.01620 195 4PY 0.04857 -0.02097 0.00373 0.01392 0.00202 196 4PZ 0.00628 -0.00263 0.01391 -0.10255 0.00035 197 5PX 0.00892 -0.01996 0.00196 0.00027 0.00421 198 5PY -0.01099 -0.02820 -0.03635 0.00168 -0.00691 199 5PZ -0.00142 -0.00359 0.00171 -0.04964 -0.00085 200 13 C 1S 0.01216 0.00202 0.01077 0.00139 0.00058 201 2S -0.02171 -0.00224 -0.02627 -0.00338 -0.00810 202 3S -0.04585 -0.02801 -0.06659 -0.00870 -0.02370 203 4PX -0.02801 0.00177 -0.01496 -0.00193 -0.02692 204 4PY 0.06659 0.01495 0.04957 0.01176 0.05124 205 4PZ 0.00867 0.00197 0.01175 -0.04043 0.00660 206 5PX -0.02370 -0.02692 -0.05124 -0.00660 -0.00773 207 5PY 0.01989 0.03031 0.03414 0.00776 0.01235 208 5PZ 0.00259 0.00385 0.00773 -0.02423 0.00160 209 14 H 1S 0.01485 -0.02104 -0.00048 -0.00008 -0.00767 210 2S 0.01949 -0.04010 -0.00098 -0.00014 -0.00675 211 15 H 1S 0.05023 0.08679 -0.12834 -0.01643 0.00608 212 2S -0.00505 0.06486 -0.07789 -0.00998 -0.00162 213 16 H 1S -0.01865 0.01855 0.01058 0.00138 -0.00594 214 2S -0.02280 0.03130 0.00090 0.00010 -0.00999 215 17 H 1S 0.00812 -0.00180 0.00038 0.00005 0.00117 216 2S 0.01934 0.00625 0.02146 0.00280 0.00240 217 18 H 1S 0.01875 0.01306 0.02372 0.00305 0.01258 218 2S 0.02427 0.01515 0.04152 0.00536 0.01027 171 172 173 174 175 171 5PY 0.03213 172 5PZ 0.00076 0.02641 173 10 C 1S -0.00412 -0.00054 1.03930 174 2S 0.01367 0.00177 -0.07427 0.18701 175 3S 0.01842 0.00240 -0.09027 0.14326 0.12709 176 4PX -0.04093 -0.00523 0.00025 -0.00361 0.01343 177 4PY 0.01491 -0.00477 0.00154 -0.00699 0.01332 178 4PZ -0.00480 0.05114 0.00020 -0.00089 0.00172 179 5PX 0.00147 0.00017 0.01122 -0.02430 -0.01620 180 5PY -0.02084 -0.00512 0.01030 -0.03011 -0.02544 181 5PZ -0.00513 0.01812 0.00134 -0.00389 -0.00330 182 11 C 1S -0.00527 -0.00067 0.00942 -0.01816 -0.00952 183 2S 0.00695 0.00088 -0.01820 0.03289 0.02325 184 3S 0.00646 0.00081 -0.00753 0.02087 0.01926 185 4PX 0.01441 0.00185 -0.02472 0.05043 0.04667 186 4PY -0.03190 -0.00316 0.04064 -0.08420 -0.06668 187 4PZ -0.00323 -0.00714 0.00523 -0.01083 -0.00858 188 5PX -0.00059 -0.00006 -0.00170 0.01154 0.00715 189 5PY -0.00537 -0.00018 -0.01803 0.02459 0.02658 190 5PZ -0.00020 -0.00373 -0.00233 0.00318 0.00344 191 12 C 1S -0.00200 -0.00026 -0.00172 0.00360 0.00457 192 2S 0.00006 0.00001 0.00360 -0.00792 -0.00975 193 3S -0.00132 -0.00020 0.00457 -0.00975 -0.01065 194 4PX 0.02784 0.00353 -0.00165 0.00434 -0.01344 195 4PY 0.00255 0.00633 -0.00917 0.02246 0.03194 196 4PZ 0.00638 -0.04566 -0.00118 0.00289 0.00410 197 5PX 0.00387 0.00051 -0.01630 0.02280 0.02541 198 5PY -0.01490 0.00068 -0.00333 0.00472 0.00591 199 5PZ 0.00070 -0.02022 -0.00043 0.00061 0.00075 200 13 C 1S 0.00457 0.00059 -0.00203 0.00369 0.01649 201 2S -0.00374 -0.00050 0.00359 -0.00844 -0.03178 202 3S -0.01989 -0.00262 0.01315 -0.01897 -0.03954 203 4PX -0.03031 -0.00385 -0.00302 0.00696 0.01719 204 4PY 0.03414 0.00778 -0.00480 0.01202 0.04547 205 4PZ 0.00773 -0.02423 -0.00062 0.00155 0.00585 206 5PX -0.01235 -0.00160 -0.00919 0.01405 0.00864 207 5PY 0.01734 0.00378 0.00200 -0.00007 0.00132 208 5PZ 0.00377 -0.01113 0.00025 0.00000 0.00021 209 14 H 1S -0.00451 -0.00058 0.00583 -0.01407 -0.01522 210 2S -0.00509 -0.00064 0.00611 -0.00999 -0.01184 211 15 H 1S -0.03623 -0.00474 0.00668 -0.01566 -0.02950 212 2S -0.01395 -0.00186 0.00711 -0.01177 -0.02378 213 16 H 1S 0.01117 0.00144 -0.03301 0.07053 0.04235 214 2S -0.00223 -0.00029 -0.00039 0.00356 -0.01013 215 17 H 1S -0.00561 -0.00071 -0.00369 0.00874 0.01432 216 2S 0.00278 0.00038 -0.00688 0.01381 0.01709 217 18 H 1S 0.00627 0.00087 -0.00003 0.00032 0.00664 218 2S 0.00360 0.00052 0.00179 -0.00468 0.00379 176 177 178 179 180 176 4PX 0.28436 177 4PY 0.00709 0.29235 178 4PZ 0.00094 0.00603 0.24635 179 5PX 0.00626 0.01079 0.00140 0.01779 180 5PY 0.04061 0.02773 -0.00789 0.00293 0.02470 181 5PZ 0.00517 -0.00787 0.08779 0.00040 -0.00107 182 11 C 1S 0.02402 -0.04096 -0.00527 -0.01215 0.00299 183 2S -0.05089 0.08435 0.01084 0.02080 0.00407 184 3S -0.03847 0.06916 0.00890 0.01925 0.00081 185 4PX -0.04926 0.09393 0.01200 0.00849 -0.01194 186 4PY 0.10117 -0.15097 -0.03995 0.02664 0.01909 187 4PZ 0.01292 -0.03996 0.15419 0.00348 -0.00444 188 5PX 0.00777 -0.01357 -0.00174 -0.00650 -0.00488 189 5PY 0.03963 0.00874 -0.00562 -0.00932 0.00538 190 5PZ 0.00511 -0.00559 0.05127 -0.00120 -0.00159 191 12 C 1S -0.00165 0.00917 0.00118 -0.01630 0.00333 192 2S 0.00434 -0.02246 -0.00288 0.02280 -0.00472 193 3S -0.01344 -0.03194 -0.00411 0.02541 -0.00591 194 4PX 0.01051 0.00796 0.00105 0.01531 -0.02658 195 4PY -0.00796 0.03500 0.00588 -0.03746 -0.00052 196 4PZ -0.00103 0.00589 -0.00989 -0.00476 0.00164 197 5PX 0.01531 0.03746 0.00478 0.00069 -0.00047 198 5PY 0.02657 -0.00053 0.00167 0.00047 0.01071 199 5PZ 0.00341 0.00169 -0.01329 0.00009 0.00241 200 13 C 1S 0.00273 0.00453 0.00059 -0.00719 -0.00011 201 2S -0.01014 -0.00997 -0.00129 0.00825 -0.00054 202 3S 0.01522 -0.04858 -0.00627 0.00892 0.01099 203 4PX -0.01503 0.02096 0.00271 -0.01996 0.02820 204 4PY 0.02056 0.00372 0.01393 -0.00196 -0.03635 205 4PZ 0.00269 0.01394 -0.10255 -0.00025 0.00171 206 5PX 0.01620 -0.00203 -0.00030 0.00421 0.00690 207 5PY -0.02785 0.00255 0.00635 -0.00388 -0.01490 208 5PZ -0.00347 0.00633 -0.04566 -0.00048 0.00069 209 14 H 1S 0.02236 -0.01059 -0.00135 0.00561 0.00863 210 2S 0.04498 -0.03040 -0.00387 -0.00122 0.00434 211 15 H 1S -0.02458 0.01273 0.00163 -0.00265 0.01713 212 2S -0.05587 0.01561 0.00196 0.00025 0.00806 213 16 H 1S -0.07338 -0.13357 -0.01726 -0.01482 -0.03360 214 2S -0.04403 -0.10139 -0.01310 -0.00274 -0.01120 215 17 H 1S -0.01029 0.01758 0.00226 -0.01285 0.00608 216 2S -0.02202 0.03942 0.00506 -0.01713 0.00237 217 18 H 1S -0.00320 0.00193 0.00025 -0.00489 -0.00816 218 2S -0.00169 0.00340 0.00043 -0.00760 -0.00320 181 182 183 184 185 181 5PZ 0.03279 182 11 C 1S 0.00038 1.03932 183 2S 0.00053 -0.07530 0.19003 184 3S 0.00012 -0.08578 0.13794 0.10818 185 4PX -0.00156 0.00151 -0.00720 0.00982 0.29884 186 4PY -0.00442 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.05273 0.00000 0.00000 0.00000 0.00003 188 5PX -0.00063 0.01771 -0.04362 -0.03055 0.04153 189 5PY -0.00164 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.01747 0.00001 -0.00002 -0.00001 -0.00002 191 12 C 1S 0.00042 0.00942 -0.01820 -0.00753 -0.02472 192 2S -0.00059 -0.01816 0.03289 0.02087 0.05043 193 3S -0.00073 -0.00953 0.02325 0.01926 0.04667 194 4PX -0.00338 0.02402 -0.05089 -0.03847 -0.04926 195 4PY 0.00165 0.04095 -0.08435 -0.06915 -0.09391 196 4PZ -0.01330 0.00529 -0.01089 -0.00893 -0.01219 197 5PX -0.00009 -0.01215 0.02080 0.01925 0.00849 198 5PY 0.00241 -0.00299 -0.00407 -0.00081 0.01195 199 5PZ -0.00769 -0.00039 -0.00052 -0.00011 0.00152 200 13 C 1S -0.00001 -0.00180 0.00319 0.01015 0.00744 201 2S -0.00007 0.00305 -0.00709 -0.01556 -0.01759 202 3S 0.00143 0.00980 -0.01699 -0.01845 -0.03923 203 4PX 0.00361 -0.00951 0.02404 0.02144 0.03245 204 4PY 0.00170 -0.00261 0.00596 0.02381 0.00094 205 4PZ -0.04964 -0.00034 0.00078 0.00307 0.00012 206 5PX 0.00087 -0.00609 0.00840 0.01070 0.02158 207 5PY 0.00069 0.00528 -0.00695 -0.00646 -0.01441 208 5PZ -0.02022 0.00067 -0.00087 -0.00080 -0.00182 209 14 H 1S 0.00111 -0.03290 0.07033 0.04371 -0.15441 210 2S 0.00057 0.00120 0.00058 -0.00594 -0.11287 211 15 H 1S 0.00223 -0.00377 0.00901 0.01006 0.01030 212 2S 0.00104 -0.00487 0.01092 0.00933 0.01899 213 16 H 1S -0.00434 0.00574 -0.01374 -0.01470 0.00165 214 2S -0.00144 0.00580 -0.00938 -0.01129 -0.00550 215 17 H 1S 0.00077 0.00574 -0.01374 -0.01470 0.00165 216 2S 0.00028 0.00580 -0.00938 -0.01129 -0.00550 217 18 H 1S -0.00108 -0.00377 0.00902 0.01006 0.01030 218 2S -0.00043 -0.00487 0.01092 0.00933 0.01899 186 187 188 189 190 186 4PY 0.28257 187 4PZ 0.00668 0.23165 188 5PX 0.00000 -0.00002 0.01995 189 5PY 0.00478 -0.00945 0.00000 0.02049 190 5PZ -0.00935 0.07627 0.00000 -0.00076 0.02625 191 12 C 1S -0.04063 -0.00525 -0.00170 0.01803 0.00232 192 2S 0.08419 0.01087 0.01154 -0.02459 -0.00317 193 3S 0.06668 0.00863 0.00715 -0.02658 -0.00343 194 4PX -0.10114 -0.01312 0.00777 -0.03962 -0.00515 195 4PY -0.15094 -0.04005 0.01358 0.00874 -0.00558 196 4PZ -0.04004 0.15417 0.00170 -0.00565 0.05127 197 5PX -0.02663 -0.00352 -0.00650 0.00932 0.00118 198 5PY 0.01910 -0.00443 0.00489 0.00538 -0.00159 199 5PZ -0.00444 0.05273 0.00061 -0.00163 0.01747 200 13 C 1S 0.00433 0.00056 -0.00507 0.01783 0.00229 201 2S -0.01311 -0.00169 0.00701 -0.02561 -0.00330 202 3S 0.02832 0.00369 0.00523 -0.01734 -0.00223 203 4PX 0.02267 0.00294 -0.00962 0.04122 0.00533 204 4PY 0.01256 0.00097 0.00571 0.01661 0.00266 205 4PZ 0.00095 0.00521 0.00070 0.00263 -0.00329 206 5PX 0.01509 0.00190 0.00268 0.00359 0.00045 207 5PY -0.03190 -0.00324 0.00059 -0.00537 -0.00020 208 5PZ -0.00315 -0.00714 0.00006 -0.00018 -0.00372 209 14 H 1S 0.00001 -0.00007 -0.03665 0.00000 -0.00002 210 2S 0.00001 -0.00005 -0.01261 0.00000 -0.00001 211 15 H 1S -0.01687 -0.00218 0.00349 -0.00909 -0.00120 212 2S -0.02902 -0.00374 0.00182 -0.01303 -0.00170 213 16 H 1S 0.02381 0.00307 0.01011 -0.00341 -0.00044 214 2S 0.05972 0.00772 0.00371 -0.00772 -0.00099 215 17 H 1S -0.02381 -0.00307 0.01011 0.00341 0.00045 216 2S -0.05972 -0.00772 0.00371 0.00772 0.00099 217 18 H 1S 0.01687 0.00219 0.00349 0.00909 0.00120 218 2S 0.02901 0.00376 0.00182 0.01303 0.00170 191 192 193 194 195 191 12 C 1S 1.03930 192 2S -0.07427 0.18701 193 3S -0.09027 0.14326 0.12709 194 4PX 0.00025 -0.00361 0.01343 0.28436 195 4PY -0.00154 0.00699 -0.01332 -0.00709 0.29235 196 4PZ -0.00020 0.00089 -0.00171 -0.00091 0.00603 197 5PX 0.01122 -0.02430 -0.01620 0.00626 -0.01078 198 5PY -0.01030 0.03011 0.02545 -0.04060 0.02774 199 5PZ -0.00133 0.00387 0.00328 -0.00525 -0.00788 200 13 C 1S 0.00951 -0.01874 -0.00604 -0.04826 0.00281 201 2S -0.01901 0.03411 0.01813 0.10178 -0.00590 202 3S -0.00155 0.01200 0.00718 0.05266 -0.01898 203 4PX 0.04834 -0.09702 -0.08817 -0.21553 0.00312 204 4PY 0.00070 -0.00106 -0.01890 0.00347 0.01471 205 4PZ 0.00010 -0.00017 -0.00245 0.00035 -0.01949 206 5PX -0.00477 0.00071 0.00816 -0.01479 -0.02369 207 5PY 0.00412 -0.01367 -0.01842 0.04094 0.01491 208 5PZ 0.00053 -0.00177 -0.00240 0.00516 -0.00479 209 14 H 1S 0.00583 -0.01407 -0.01522 0.02236 0.01058 210 2S 0.00611 -0.00999 -0.01184 0.04498 0.03039 211 15 H 1S -0.00003 0.00032 0.00664 -0.00320 -0.00193 212 2S 0.00179 -0.00468 0.00379 -0.00169 -0.00340 213 16 H 1S -0.00369 0.00874 0.01432 -0.01029 -0.01758 214 2S -0.00688 0.01381 0.01709 -0.02203 -0.03941 215 17 H 1S -0.03301 0.07053 0.04235 -0.07338 0.13358 216 2S -0.00039 0.00356 -0.01013 -0.04403 0.10140 217 18 H 1S 0.00668 -0.01566 -0.02950 -0.02458 -0.01272 218 2S 0.00711 -0.01177 -0.02378 -0.05587 -0.01560 196 197 198 199 200 196 4PZ 0.24635 197 5PX -0.00147 0.01779 198 5PY -0.00792 -0.00293 0.02470 199 5PZ 0.08778 -0.00042 -0.00107 0.03279 200 13 C 1S 0.00035 0.01941 0.01000 0.00130 1.03898 201 2S -0.00073 -0.02274 -0.01879 -0.00243 -0.07642 202 3S -0.00236 -0.02563 -0.00340 -0.00042 -0.08836 203 4PX 0.00028 0.00336 0.01399 0.00177 0.00122 204 4PY -0.01947 0.01491 -0.02309 -0.01049 -0.00643 205 4PZ 0.16344 0.00193 -0.01051 0.05667 -0.00082 206 5PX -0.00313 0.00237 0.01067 0.00135 -0.00046 207 5PY -0.00476 -0.00146 -0.02084 -0.00513 -0.01894 208 5PZ 0.05114 -0.00018 -0.00511 0.01812 -0.00245 209 14 H 1S 0.00137 0.00561 -0.00863 -0.00111 -0.00379 210 2S 0.00391 -0.00122 -0.00434 -0.00057 -0.00741 211 15 H 1S -0.00025 -0.00489 0.00816 0.00107 -0.00510 212 2S -0.00043 -0.00759 0.00320 0.00043 -0.00453 213 16 H 1S -0.00227 -0.01285 -0.00607 -0.00078 -0.00061 214 2S -0.00508 -0.01713 -0.00237 -0.00029 -0.00376 215 17 H 1S 0.01720 -0.01482 0.03361 0.00433 0.00658 216 2S 0.01306 -0.00274 0.01120 0.00144 0.00855 217 18 H 1S -0.00165 -0.00265 -0.01713 -0.00223 -0.03430 218 2S -0.00201 0.00025 -0.00806 -0.00104 -0.00050 201 202 203 204 205 201 2S 0.19579 202 3S 0.15094 0.15117 203 4PX -0.00026 0.03269 0.29345 204 4PY 0.01273 -0.02019 0.02301 0.28764 205 4PZ 0.00162 -0.00260 0.00295 0.00570 0.24396 206 5PX 0.01130 0.02349 0.02954 -0.00741 -0.00097 207 5PY 0.03819 0.01505 -0.00936 0.05899 -0.00251 208 5PZ 0.00492 0.00197 -0.00113 -0.00237 0.07818 209 14 H 1S 0.00893 0.01485 -0.02104 0.00048 0.00006 210 2S 0.01457 0.01949 -0.04010 0.00099 0.00010 211 15 H 1S 0.01222 0.01875 0.01306 -0.02372 -0.00304 212 2S 0.01745 0.02427 0.01515 -0.04152 -0.00534 213 16 H 1S 0.00218 0.00812 -0.00180 -0.00038 -0.00005 214 2S 0.00689 0.01934 0.00626 -0.02146 -0.00279 215 17 H 1S -0.01604 -0.01865 0.01854 -0.01058 -0.00136 216 2S -0.01547 -0.02280 0.03130 -0.00090 -0.00008 217 18 H 1S 0.07322 0.05023 0.08680 0.12833 0.01651 218 2S 0.00505 -0.00506 0.06486 0.07788 0.01004 206 207 208 209 210 206 5PX 0.02106 207 5PY -0.01187 0.03213 208 5PZ -0.00153 0.00075 0.02640 209 14 H 1S -0.00767 0.00451 0.00057 0.10521 210 2S -0.00675 0.00509 0.00064 0.06060 0.04923 211 15 H 1S 0.01258 -0.00627 -0.00086 -0.00522 -0.00775 212 2S 0.01027 -0.00361 -0.00051 -0.00918 -0.01222 213 16 H 1S 0.00117 0.00561 0.00071 -0.01261 -0.00591 214 2S 0.00240 -0.00278 -0.00038 -0.00541 -0.00363 215 17 H 1S -0.00594 -0.01117 -0.00145 -0.01261 -0.00591 216 2S -0.00999 0.00223 0.00028 -0.00541 -0.00363 217 18 H 1S 0.00608 0.03623 0.00474 -0.00522 -0.00775 218 2S -0.00162 0.01395 0.00186 -0.00918 -0.01222 211 212 213 214 215 211 15 H 1S 0.10585 212 2S 0.05844 0.04781 213 16 H 1S -0.01143 -0.00083 0.10469 214 2S -0.00009 0.00596 0.05967 0.04828 215 17 H 1S 0.00297 0.00173 -0.00494 -0.00929 0.10469 216 2S -0.00037 0.00214 -0.00929 -0.01584 0.05967 217 18 H 1S -0.00339 -0.00767 0.00297 -0.00037 -0.01143 218 2S -0.00767 -0.01157 0.00173 0.00214 -0.00083 216 217 218 216 2S 0.04828 217 18 H 1S -0.00009 0.10585 218 2S 0.00596 0.05844 0.04781 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Ag 1S 0.98551 2 2S -0.01494 0.16156 3 3S 0.00429 0.02624 0.05353 4 4PX -0.00145 -0.01403 -0.01682 1.00991 5 4PY 0.00000 0.00000 0.00000 0.00000 1.00105 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00012 7 5PX -0.00359 0.01961 0.01645 -0.01582 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00779 9 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00087 10 6PX 0.00051 -0.00383 0.00846 -0.00416 0.00000 11 6PY 0.00000 0.00000 0.00001 0.00000 -0.00072 12 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00023 13 7D 0 -0.00138 0.04257 0.12651 0.00591 0.00000 14 7D+1 0.00000 -0.00004 -0.00008 -0.00001 -0.00015 15 7D-1 0.00037 -0.00212 -0.01729 0.00031 0.00000 16 7D+2 -0.00122 -0.03712 -0.01604 -0.01545 0.00000 17 7D-2 0.00000 0.00000 0.00002 0.00000 0.00101 18 8D 0 0.00326 0.00952 0.03301 0.00311 0.00000 19 8D+1 0.00000 -0.00001 -0.00002 0.00000 -0.00010 20 8D-1 -0.00019 -0.00050 -0.00465 -0.00004 0.00000 21 8D+2 -0.00273 -0.00883 -0.00418 -0.00485 0.00000 22 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00095 23 2 Ag 1S 0.00152 0.00082 -0.00171 -0.00009 0.00000 24 2S 0.00074 0.06936 0.00529 -0.01920 0.00000 25 3S -0.00163 -0.02256 -0.02147 0.00623 0.00000 26 4PX -0.00011 0.02452 -0.01040 -0.00404 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00291 28 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005 29 5PX -0.00723 -0.03939 0.00462 0.00551 0.00000 30 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00642 31 5PZ 0.00000 0.00001 0.00000 0.00000 0.00020 32 6PX -0.00274 -0.01470 0.00729 -0.01136 0.00000 33 6PY 0.00001 -0.00002 0.00000 0.00000 -0.00344 34 6PZ 0.00000 0.00001 0.00000 0.00000 0.00011 35 7D 0 0.00033 -0.01017 -0.02242 0.00780 0.00000 36 7D+1 0.00000 -0.00001 0.00007 0.00000 -0.00007 37 7D-1 -0.00003 -0.00193 -0.00010 0.00029 0.00000 38 7D+2 0.00035 0.05175 0.03927 -0.02027 -0.00001 39 7D-2 0.00000 0.00001 0.00001 -0.00001 0.01326 40 8D 0 -0.00123 -0.00322 -0.00549 0.00176 0.00000 41 8D+1 0.00000 0.00000 0.00002 0.00000 0.00003 42 8D-1 0.00014 -0.00064 0.00005 0.00011 0.00000 43 8D+2 0.00308 0.01333 0.01071 -0.00365 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00310 45 3 Ag 1S 0.00054 0.00069 -0.00200 -0.00006 -0.00029 46 2S 0.00104 0.09401 0.00613 -0.01754 -0.01239 47 3S -0.00162 0.01871 -0.01338 -0.00133 0.00262 48 4PX 0.00026 0.00385 -0.00295 0.00036 0.00229 49 4PY 0.00036 0.01315 -0.00044 -0.00175 0.00075 50 4PZ 0.00000 0.00105 -0.00003 -0.00017 -0.00009 51 5PX -0.00328 -0.00922 0.00308 -0.00134 -0.00563 52 5PY -0.00261 -0.01458 0.00351 0.00030 -0.00438 53 5PZ -0.00001 -0.00113 0.00089 0.00013 0.00009 54 6PX 0.00112 -0.00009 0.00299 0.00314 0.00248 55 6PY 0.00156 0.00299 0.00527 -0.00002 0.00023 56 6PZ 0.00000 0.00107 0.00054 -0.00045 -0.00041 57 7D 0 0.00010 -0.01073 -0.04604 0.00442 0.00816 58 7D+1 -0.00006 0.00267 0.01154 -0.00051 -0.00223 59 7D-1 -0.00013 0.00196 0.00588 -0.00127 -0.00192 60 7D+2 0.00126 -0.00492 -0.02109 0.00900 0.00601 61 7D-2 -0.00002 0.02559 0.07284 -0.00464 -0.01838 62 8D 0 -0.00096 -0.00323 -0.01232 0.00081 0.00141 63 8D+1 0.00019 0.00057 0.00346 -0.00005 -0.00039 64 8D-1 0.00016 0.00049 0.00159 -0.00022 -0.00036 65 8D+2 -0.00077 -0.00041 -0.00572 0.00135 0.00096 66 8D-2 0.00173 0.00644 0.01997 -0.00065 -0.00308 67 4 Ag 1S 0.00135 -0.00004 0.00114 0.00054 -0.00005 68 2S -0.00023 -0.01557 0.00392 0.00072 -0.01171 69 3S 0.00182 -0.00046 0.00297 0.00051 -0.00030 70 4PX -0.00014 0.00958 -0.00351 -0.00197 -0.00124 71 4PY -0.00032 -0.00418 -0.00103 0.00023 0.00026 72 4PZ 0.00001 -0.00018 0.00007 0.00008 0.00019 73 5PX -0.00192 -0.01732 -0.00132 0.00262 0.00071 74 5PY -0.00061 0.00758 0.00173 -0.00104 -0.00162 75 5PZ 0.00025 0.00018 0.00060 0.00006 -0.00009 76 6PX 0.00035 -0.00270 -0.00144 0.00252 0.00204 77 6PY -0.00100 -0.00420 -0.00246 -0.00091 -0.00220 78 6PZ 0.00008 -0.00040 -0.00040 0.00001 -0.00004 79 7D 0 -0.00054 0.00345 0.01919 -0.00066 -0.00033 80 7D+1 0.00002 0.00330 -0.01774 -0.00041 -0.00043 81 7D-1 -0.00026 -0.00131 0.00328 0.00001 0.00037 82 7D+2 -0.00038 -0.01227 -0.00599 0.00049 0.00190 83 7D-2 -0.00058 -0.00958 0.00669 0.00086 -0.00233 84 8D 0 -0.00048 0.00164 0.00536 -0.00043 -0.00011 85 8D+1 -0.00016 0.00121 -0.00512 -0.00029 -0.00017 86 8D-1 -0.00013 -0.00013 0.00106 -0.00007 0.00006 87 8D+2 0.00006 -0.00379 -0.00178 0.00031 0.00086 88 8D-2 0.00027 -0.00413 0.00138 0.00070 -0.00027 89 5 Ag 1S 0.00083 -0.00227 0.00490 0.00067 0.00000 90 2S -0.00134 -0.06966 0.00327 0.00993 0.00000 91 3S 0.00003 -0.01127 -0.00138 0.00709 0.00000 92 4PX 0.00012 0.00201 -0.00073 -0.00113 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00144 94 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 95 5PX -0.00055 -0.00838 -0.00287 0.00227 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 -0.00240 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 98 6PX -0.00042 -0.00727 -0.00049 -0.00062 0.00000 99 6PY 0.00000 0.00001 -0.00001 0.00000 -0.00322 100 6PZ 0.00000 0.00001 0.00000 0.00000 0.00041 101 7D 0 -0.00083 0.00362 0.01872 -0.00166 0.00000 102 7D+1 0.00000 0.00001 -0.00004 0.00000 0.00014 103 7D-1 -0.00020 -0.00171 -0.00174 0.00019 0.00000 104 7D+2 -0.00008 -0.01659 0.00547 0.00380 0.00000 105 7D-2 0.00000 -0.00001 -0.00001 0.00000 -0.00229 106 8D 0 -0.00003 0.00238 0.00533 -0.00050 0.00000 107 8D+1 0.00000 0.00001 -0.00001 0.00000 0.00009 108 8D-1 -0.00011 -0.00030 -0.00063 0.00000 0.00000 109 8D+2 -0.00046 -0.00529 0.00175 0.00081 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00096 111 6 Ag 1S 0.00135 -0.00004 0.00115 0.00054 0.00005 112 2S -0.00023 -0.01557 0.00392 0.00072 0.01171 113 3S 0.00182 -0.00046 0.00297 0.00051 0.00030 114 4PX -0.00014 0.00958 -0.00351 -0.00197 0.00124 115 4PY 0.00032 0.00419 0.00103 -0.00023 0.00026 116 4PZ -0.00001 0.00017 -0.00007 -0.00008 0.00019 117 5PX -0.00192 -0.01732 -0.00132 0.00262 -0.00071 118 5PY 0.00061 -0.00759 -0.00173 0.00104 -0.00162 119 5PZ -0.00025 -0.00016 -0.00060 -0.00006 -0.00009 120 6PX 0.00035 -0.00268 -0.00145 0.00252 -0.00204 121 6PY 0.00100 0.00421 0.00246 0.00091 -0.00220 122 6PZ -0.00008 0.00040 0.00039 -0.00001 -0.00004 123 7D 0 -0.00054 0.00345 0.01915 -0.00066 0.00033 124 7D+1 -0.00002 -0.00329 0.01767 0.00041 -0.00043 125 7D-1 -0.00026 -0.00132 0.00337 0.00002 -0.00037 126 7D+2 -0.00038 -0.01228 -0.00595 0.00049 -0.00190 127 7D-2 0.00057 0.00957 -0.00671 -0.00086 -0.00233 128 8D 0 -0.00048 0.00164 0.00535 -0.00043 0.00011 129 8D+1 0.00016 -0.00120 0.00510 0.00029 -0.00017 130 8D-1 -0.00013 -0.00013 0.00109 -0.00006 -0.00006 131 8D+2 0.00006 -0.00379 -0.00177 0.00031 -0.00086 132 8D-2 -0.00027 0.00413 -0.00139 -0.00070 -0.00027 133 7 Ag 1S 0.00054 0.00069 -0.00199 -0.00006 0.00029 134 2S 0.00104 0.09402 0.00613 -0.01754 0.01239 135 3S -0.00162 0.01872 -0.01337 -0.00132 -0.00262 136 4PX 0.00026 0.00385 -0.00295 0.00036 -0.00229 137 4PY -0.00036 -0.01315 0.00044 0.00175 0.00075 138 4PZ 0.00000 -0.00104 0.00003 0.00017 -0.00009 139 5PX -0.00328 -0.00922 0.00308 -0.00134 0.00564 140 5PY 0.00261 0.01458 -0.00351 -0.00030 -0.00438 141 5PZ 0.00001 0.00112 -0.00089 -0.00013 0.00008 142 6PX 0.00112 -0.00009 0.00298 0.00314 -0.00248 143 6PY -0.00156 -0.00299 -0.00527 0.00002 0.00023 144 6PZ 0.00000 -0.00106 -0.00053 0.00044 -0.00041 145 7D 0 0.00010 -0.01073 -0.04603 0.00443 -0.00816 146 7D+1 0.00006 -0.00266 -0.01159 0.00050 -0.00222 147 7D-1 -0.00013 0.00195 0.00580 -0.00126 0.00191 148 7D+2 0.00126 -0.00491 -0.02108 0.00900 -0.00600 149 7D-2 0.00002 -0.02559 -0.07285 0.00465 -0.01838 150 8D 0 -0.00096 -0.00323 -0.01231 0.00081 -0.00141 151 8D+1 -0.00019 -0.00057 -0.00347 0.00004 -0.00038 152 8D-1 0.00016 0.00049 0.00157 -0.00021 0.00035 153 8D+2 -0.00077 -0.00040 -0.00572 0.00135 -0.00096 154 8D-2 -0.00173 -0.00645 -0.01997 0.00065 -0.00308 155 8 N 1S 0.00158 -0.00990 -0.00093 -0.00994 0.00000 156 2S -0.00560 0.01986 0.00137 0.02382 0.00000 157 3S -0.00163 0.02184 -0.00368 0.02469 0.00000 158 4PX -0.00284 0.07409 -0.03242 0.04635 0.00000 159 4PY 0.00000 0.00000 0.00001 0.00000 -0.00267 160 4PZ 0.00000 0.00003 -0.00001 0.00002 0.00056 161 5PX 0.00342 0.02130 -0.00971 0.02669 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00123 163 5PZ 0.00000 0.00001 0.00000 0.00001 0.00039 164 9 C 1S -0.00045 0.00422 -0.00273 0.00183 -0.00034 165 2S 0.00079 -0.01145 0.00535 -0.00442 0.00048 166 3S 0.00050 -0.01918 0.00400 -0.00163 0.00262 167 4PX -0.00167 -0.01741 -0.00276 -0.00275 0.00254 168 4PY -0.00065 -0.00809 0.01401 -0.00749 0.00041 169 4PZ -0.00008 -0.00107 0.00208 -0.00096 0.00043 170 5PX -0.00013 0.00574 -0.00413 -0.00243 -0.00342 171 5PY -0.00019 0.00443 0.00029 0.00310 0.00159 172 5PZ -0.00004 0.00062 0.00013 0.00038 0.00038 173 10 C 1S -0.00026 -0.00272 0.00195 -0.00128 0.00022 174 2S -0.00022 0.00643 -0.00319 0.00427 -0.00023 175 3S 0.00021 0.01690 -0.00765 0.00430 -0.00231 176 4PX 0.00085 0.01744 0.00339 0.00669 -0.00127 177 4PY 0.00031 0.00181 0.00384 0.00013 -0.00027 178 4PZ 0.00004 0.00016 0.00082 0.00004 -0.00020 179 5PX 0.00051 0.00629 -0.00252 0.00435 -0.00192 180 5PY 0.00132 -0.00216 0.00110 -0.00330 0.00082 181 5PZ 0.00018 -0.00033 0.00029 -0.00040 -0.00005 182 11 C 1S 0.00013 0.00036 -0.00035 -0.00048 0.00000 183 2S -0.00042 -0.00070 -0.00091 0.00150 0.00000 184 3S -0.00177 -0.00140 -0.00241 0.00693 0.00000 185 4PX -0.00002 0.00016 -0.00227 0.00164 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 -0.00039 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 188 5PX 0.00057 -0.00177 0.00055 -0.00425 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00162 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00014 191 12 C 1S -0.00026 -0.00272 0.00195 -0.00128 -0.00022 192 2S -0.00022 0.00644 -0.00319 0.00427 0.00023 193 3S 0.00021 0.01690 -0.00765 0.00430 0.00231 194 4PX 0.00085 0.01744 0.00338 0.00669 0.00127 195 4PY -0.00031 -0.00181 -0.00384 -0.00013 -0.00027 196 4PZ -0.00004 -0.00014 -0.00081 -0.00004 -0.00020 197 5PX 0.00051 0.00629 -0.00252 0.00435 0.00192 198 5PY -0.00132 0.00216 -0.00110 0.00330 0.00082 199 5PZ -0.00017 0.00034 -0.00029 0.00040 -0.00005 200 13 C 1S -0.00045 0.00422 -0.00273 0.00183 0.00034 201 2S 0.00079 -0.01145 0.00536 -0.00442 -0.00048 202 3S 0.00050 -0.01918 0.00401 -0.00163 -0.00262 203 4PX -0.00167 -0.01741 -0.00275 -0.00275 -0.00254 204 4PY 0.00065 0.00809 -0.01401 0.00749 0.00041 205 4PZ 0.00008 0.00106 -0.00208 0.00096 0.00043 206 5PX -0.00013 0.00574 -0.00413 -0.00243 0.00342 207 5PY 0.00019 -0.00443 -0.00029 -0.00310 0.00159 208 5PZ 0.00004 -0.00061 -0.00013 -0.00038 0.00038 209 14 H 1S -0.00014 0.00225 0.00150 0.00058 0.00000 210 2S 0.00091 0.00423 0.00183 -0.00257 0.00000 211 15 H 1S 0.00065 -0.00740 -0.00243 -0.00371 0.00064 212 2S 0.00020 -0.00404 -0.00033 -0.00455 0.00265 213 16 H 1S -0.00032 -0.00332 -0.00283 -0.00159 0.00028 214 2S 0.00096 -0.00571 -0.00081 -0.00487 0.00055 215 17 H 1S -0.00032 -0.00331 -0.00283 -0.00159 -0.00028 216 2S 0.00096 -0.00571 -0.00081 -0.00487 -0.00055 217 18 H 1S 0.00065 -0.00740 -0.00243 -0.00371 -0.00064 218 2S 0.00020 -0.00404 -0.00033 -0.00455 -0.00265 6 7 8 9 10 6 4PZ 0.99838 7 5PX -0.00001 0.01694 8 5PY -0.00077 0.00000 0.01638 9 5PZ 0.00471 0.00000 0.00081 0.00243 10 6PX 0.00000 0.00290 0.00000 0.00000 0.00513 11 6PY 0.00019 0.00000 0.00453 -0.00066 0.00000 12 6PZ -0.00154 0.00000 -0.00010 0.00041 0.00000 13 7D 0 0.00000 0.00624 0.00000 0.00000 0.02630 14 7D+1 -0.00005 0.00003 -0.00180 -0.00363 0.00000 15 7D-1 0.00000 -0.00181 0.00000 0.00000 0.00058 16 7D+2 0.00000 0.01655 0.00000 0.00001 0.00507 17 7D-2 -0.00006 0.00000 -0.02907 -0.00132 0.00001 18 8D 0 0.00000 0.00055 0.00000 0.00000 0.00696 19 8D+1 -0.00012 0.00001 -0.00058 -0.00067 0.00000 20 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00027 21 8D+2 0.00000 0.00576 0.00000 0.00000 0.00165 22 8D-2 -0.00006 0.00000 -0.00816 -0.00042 0.00000 23 2 Ag 1S 0.00000 0.00263 0.00000 0.00000 -0.00089 24 2S 0.00000 0.02086 0.00000 0.00000 0.00375 25 3S 0.00000 -0.00675 0.00000 0.00000 -0.00801 26 4PX 0.00000 0.00016 0.00000 0.00000 -0.00177 27 4PY 0.00011 0.00000 -0.00627 -0.00045 0.00000 28 4PZ -0.00019 0.00000 0.00004 -0.00018 0.00000 29 5PX 0.00000 -0.00906 0.00000 -0.00001 0.00183 30 5PY -0.00007 0.00000 0.00867 0.00022 0.00000 31 5PZ -0.00034 0.00000 -0.00019 0.00043 0.00000 32 6PX 0.00000 0.00555 0.00000 0.00000 0.00398 33 6PY 0.00070 0.00000 -0.00255 -0.00132 0.00000 34 6PZ -0.00031 0.00000 0.00018 0.00012 0.00000 35 7D 0 0.00000 -0.01564 0.00000 0.00000 -0.00550 36 7D+1 0.00864 0.00002 0.00192 -0.02021 0.00001 37 7D-1 0.00000 -0.00143 0.00000 0.00000 -0.00177 38 7D+2 0.00000 0.03577 0.00001 0.00000 -0.00055 39 7D-2 0.00043 0.00001 -0.01368 -0.00030 0.00000 40 8D 0 0.00000 -0.00492 0.00000 0.00000 -0.00136 41 8D+1 0.00190 0.00000 0.00054 -0.00562 0.00000 42 8D-1 0.00000 -0.00038 0.00000 0.00000 -0.00047 43 8D+2 0.00000 0.01027 0.00000 0.00000 -0.00005 44 8D-2 0.00013 0.00000 -0.00366 -0.00006 0.00000 45 3 Ag 1S -0.00003 0.00199 0.00668 0.00048 -0.00095 46 2S -0.00047 0.01812 0.02427 0.00111 0.00096 47 3S 0.00013 -0.00087 0.00015 0.00021 -0.00282 48 4PX 0.00013 -0.00136 -0.00524 -0.00040 -0.00128 49 4PY 0.00008 0.00169 -0.00366 -0.00025 -0.00011 50 4PZ -0.00027 0.00009 0.00012 -0.00009 0.00014 51 5PX -0.00031 0.00017 0.00571 0.00033 0.00155 52 5PY -0.00023 -0.00136 0.00361 0.00014 0.00052 53 5PZ -0.00008 -0.00004 -0.00025 -0.00002 0.00009 54 6PX 0.00037 -0.00157 0.00149 -0.00073 -0.00207 55 6PY 0.00014 0.00137 0.00316 -0.00024 -0.00045 56 6PZ 0.00047 0.00059 0.00057 -0.00037 0.00023 57 7D 0 0.00157 -0.01127 -0.02346 -0.00397 -0.00455 58 7D+1 0.00440 0.00142 0.00543 -0.01330 -0.00446 59 7D-1 0.00756 0.00264 0.00513 -0.01891 -0.00256 60 7D+2 0.00095 -0.02118 -0.01554 -0.00290 0.01182 61 7D-2 -0.00161 0.02341 0.04700 0.00413 0.01043 62 8D 0 0.00033 -0.00322 -0.00673 -0.00112 -0.00116 63 8D+1 0.00099 0.00041 0.00148 -0.00371 -0.00126 64 8D-1 0.00180 0.00072 0.00146 -0.00533 -0.00075 65 8D+2 0.00021 -0.00568 -0.00447 -0.00084 0.00325 66 8D-2 -0.00028 0.00654 0.01286 0.00113 0.00293 67 4 Ag 1S -0.00002 0.00238 0.00159 0.00023 0.00074 68 2S -0.00057 -0.00238 0.02254 0.00120 0.00604 69 3S -0.00041 -0.00044 0.00664 0.00079 0.00384 70 4PX -0.00008 0.00025 0.00133 0.00009 -0.00075 71 4PY 0.00002 -0.00104 -0.00049 -0.00008 0.00068 72 4PZ -0.00008 0.00011 -0.00042 0.00027 -0.00005 73 5PX 0.00017 -0.00296 -0.00357 -0.00037 -0.00139 74 5PY -0.00001 0.00155 0.00254 0.00011 -0.00083 75 5PZ 0.00026 -0.00004 0.00062 -0.00056 0.00028 76 6PX 0.00053 -0.00243 -0.00031 -0.00094 -0.00109 77 6PY -0.00020 0.00047 0.00021 0.00040 0.00038 78 6PZ 0.00000 -0.00015 -0.00047 0.00008 0.00009 79 7D 0 -0.00028 -0.00386 0.00119 -0.00022 0.00428 80 7D+1 0.00057 -0.00480 -0.00162 0.00097 0.00103 81 7D-1 0.00037 -0.00144 -0.00104 0.00094 -0.00065 82 7D+2 0.00013 -0.00420 -0.00146 0.00045 0.00055 83 7D-2 -0.00014 0.00290 0.00137 0.00084 0.00002 84 8D 0 -0.00002 -0.00094 0.00004 -0.00013 0.00105 85 8D+1 0.00003 -0.00126 -0.00050 0.00042 0.00029 86 8D-1 0.00006 -0.00031 -0.00028 0.00029 -0.00021 87 8D+2 0.00005 -0.00136 -0.00075 0.00011 0.00025 88 8D-2 -0.00001 0.00040 0.00004 0.00019 0.00004 89 5 Ag 1S 0.00000 0.00314 0.00000 0.00000 0.00164 90 2S 0.00001 -0.01086 0.00000 -0.00001 0.00625 91 3S 0.00000 -0.00314 0.00000 0.00000 0.00083 92 4PX 0.00000 0.00128 0.00000 0.00000 0.00000 93 4PY 0.00004 0.00000 -0.00276 -0.00002 0.00000 94 4PZ -0.00011 0.00000 0.00011 0.00033 0.00000 95 5PX 0.00000 -0.00326 0.00000 0.00000 -0.00092 96 5PY -0.00003 0.00000 0.00542 0.00015 0.00000 97 5PZ 0.00033 0.00000 -0.00021 -0.00057 0.00000 98 6PX 0.00000 0.00000 0.00000 0.00000 0.00035 99 6PY -0.00069 0.00000 0.00140 0.00123 0.00000 100 6PZ 0.00006 0.00000 0.00018 0.00001 0.00000 101 7D 0 0.00000 -0.00262 0.00000 0.00000 0.00489 102 7D+1 0.00081 -0.00002 -0.00113 -0.00134 -0.00001 103 7D-1 0.00000 -0.00173 0.00000 0.00000 0.00469 104 7D+2 0.00000 0.00482 0.00000 0.00000 -0.00249 105 7D-2 -0.00012 0.00000 0.00491 0.00032 0.00000 106 8D 0 0.00000 -0.00048 0.00000 0.00000 0.00132 107 8D+1 0.00004 0.00000 -0.00039 -0.00022 0.00000 108 8D-1 0.00000 -0.00048 0.00000 0.00000 0.00134 109 8D+2 0.00000 0.00124 0.00000 0.00000 -0.00068 110 8D-2 -0.00005 0.00000 0.00174 0.00012 0.00000 111 6 Ag 1S 0.00002 0.00239 -0.00159 -0.00023 0.00074 112 2S 0.00057 -0.00238 -0.02254 -0.00121 0.00605 113 3S 0.00041 -0.00044 -0.00664 -0.00079 0.00384 114 4PX 0.00008 0.00025 -0.00133 -0.00008 -0.00075 115 4PY 0.00002 0.00104 -0.00049 -0.00007 -0.00068 116 4PZ -0.00008 -0.00011 -0.00042 0.00027 0.00005 117 5PX -0.00016 -0.00296 0.00357 0.00037 -0.00139 118 5PY -0.00001 -0.00155 0.00254 0.00010 0.00083 119 5PZ 0.00026 0.00005 0.00062 -0.00056 -0.00028 120 6PX -0.00053 -0.00243 0.00031 0.00094 -0.00108 121 6PY -0.00020 -0.00047 0.00021 0.00040 -0.00038 122 6PZ 0.00000 0.00015 -0.00047 0.00008 -0.00009 123 7D 0 0.00028 -0.00387 -0.00119 0.00022 0.00427 124 7D+1 0.00057 0.00477 -0.00161 0.00097 -0.00103 125 7D-1 -0.00037 -0.00142 0.00103 -0.00094 -0.00064 126 7D+2 -0.00013 -0.00419 0.00145 -0.00045 0.00055 127 7D-2 -0.00014 -0.00291 0.00138 0.00084 -0.00003 128 8D 0 0.00002 -0.00094 -0.00004 0.00013 0.00105 129 8D+1 0.00003 0.00126 -0.00050 0.00042 -0.00029 130 8D-1 -0.00006 -0.00031 0.00028 -0.00029 -0.00021 131 8D+2 -0.00005 -0.00136 0.00075 -0.00011 0.00025 132 8D-2 -0.00001 -0.00040 0.00004 0.00019 -0.00004 133 7 Ag 1S 0.00003 0.00200 -0.00668 -0.00048 -0.00095 134 2S 0.00046 0.01812 -0.02427 -0.00109 0.00096 135 3S -0.00013 -0.00087 -0.00014 -0.00022 -0.00282 136 4PX -0.00013 -0.00136 0.00524 0.00040 -0.00128 137 4PY 0.00008 -0.00169 -0.00366 -0.00025 0.00011 138 4PZ -0.00027 -0.00009 0.00012 -0.00009 -0.00014 139 5PX 0.00031 0.00017 -0.00571 -0.00033 0.00155 140 5PY -0.00023 0.00136 0.00361 0.00014 -0.00052 141 5PZ -0.00008 0.00004 -0.00025 -0.00002 -0.00009 142 6PX -0.00037 -0.00157 -0.00149 0.00072 -0.00207 143 6PY 0.00014 -0.00137 0.00316 -0.00024 0.00045 144 6PZ 0.00047 -0.00058 0.00057 -0.00037 -0.00023 145 7D 0 -0.00156 -0.01128 0.02346 0.00395 -0.00456 146 7D+1 0.00441 -0.00143 0.00541 -0.01331 0.00442 147 7D-1 -0.00756 0.00261 -0.00508 0.01891 -0.00255 148 7D+2 -0.00095 -0.02118 0.01552 0.00288 0.01183 149 7D-2 -0.00160 -0.02343 0.04701 0.00411 -0.01042 150 8D 0 -0.00033 -0.00322 0.00673 0.00111 -0.00116 151 8D+1 0.00099 -0.00042 0.00148 -0.00371 0.00125 152 8D-1 -0.00180 0.00072 -0.00144 0.00533 -0.00075 153 8D+2 -0.00021 -0.00568 0.00446 0.00084 0.00325 154 8D-2 -0.00028 -0.00655 0.01286 0.00113 -0.00292 155 8 N 1S 0.00000 0.01003 0.00000 0.00000 0.00237 156 2S 0.00001 -0.01893 0.00000 -0.00001 -0.00385 157 3S 0.00001 -0.02585 0.00000 -0.00001 -0.00869 158 4PX 0.00002 -0.04713 0.00000 -0.00002 -0.02303 159 4PY 0.00054 0.00000 0.00949 0.00032 0.00001 160 4PZ -0.00683 -0.00003 0.00064 0.00733 -0.00002 161 5PX 0.00001 -0.02356 0.00000 -0.00001 -0.00963 162 5PY 0.00055 0.00000 -0.00004 -0.00053 0.00000 163 5PZ -0.00218 -0.00001 -0.00026 0.00308 -0.00001 164 9 C 1S -0.00006 -0.00026 0.00041 0.00009 -0.00463 165 2S 0.00009 0.00250 0.00059 -0.00005 0.00556 166 3S 0.00047 0.00200 0.00135 -0.00018 0.00237 167 4PX 0.00035 -0.00380 -0.01065 -0.00125 0.00160 168 4PY 0.00048 0.01367 -0.00093 -0.00055 0.00632 169 4PZ -0.00339 0.00163 -0.00010 0.00253 0.00062 170 5PX -0.00027 -0.00148 -0.00040 -0.00012 -0.00019 171 5PY 0.00041 0.00073 -0.00257 -0.00040 0.00000 172 5PZ -0.00140 0.00005 -0.00028 0.00074 -0.00015 173 10 C 1S 0.00003 -0.00214 -0.00152 -0.00018 -0.00238 174 2S -0.00004 0.00094 0.00243 0.00030 0.00205 175 3S -0.00027 -0.00470 0.00232 0.00031 -0.00171 176 4PX -0.00017 -0.00418 0.00799 0.00088 -0.00200 177 4PY -0.00018 -0.00051 0.00145 0.00046 0.01212 178 4PZ 0.00114 -0.00020 0.00063 -0.00309 0.00141 179 5PX -0.00020 -0.00492 -0.00047 -0.00002 -0.00026 180 5PY -0.00010 0.00067 0.00149 0.00038 0.00138 181 5PZ 0.00095 0.00003 0.00037 -0.00118 0.00016 182 11 C 1S 0.00000 -0.00107 0.00000 0.00000 -0.00592 183 2S 0.00000 -0.00026 0.00000 0.00000 0.00823 184 3S 0.00000 -0.00441 0.00000 0.00000 0.00484 185 4PX 0.00000 -0.00050 0.00000 0.00000 0.01406 186 4PY -0.00045 0.00000 0.00230 0.00102 0.00000 187 4PZ 0.00296 0.00000 0.00081 -0.00537 0.00001 188 5PX 0.00000 0.00335 0.00000 0.00000 0.00085 189 5PY 0.00001 0.00000 0.00196 0.00049 0.00000 190 5PZ 0.00095 0.00000 0.00037 -0.00189 0.00000 191 12 C 1S -0.00003 -0.00214 0.00152 0.00018 -0.00238 192 2S 0.00004 0.00094 -0.00243 -0.00030 0.00205 193 3S 0.00027 -0.00470 -0.00232 -0.00031 -0.00171 194 4PX 0.00018 -0.00418 -0.00799 -0.00089 -0.00200 195 4PY -0.00018 0.00051 0.00145 0.00047 -0.01211 196 4PZ 0.00114 0.00020 0.00063 -0.00309 -0.00141 197 5PX 0.00020 -0.00492 0.00047 0.00002 -0.00026 198 5PY -0.00010 -0.00067 0.00149 0.00038 -0.00138 199 5PZ 0.00096 -0.00004 0.00037 -0.00118 -0.00016 200 13 C 1S 0.00006 -0.00026 -0.00041 -0.00009 -0.00463 201 2S -0.00009 0.00250 -0.00059 0.00005 0.00556 202 3S -0.00047 0.00200 -0.00135 0.00018 0.00237 203 4PX -0.00035 -0.00380 0.01064 0.00125 0.00161 204 4PY 0.00048 -0.01366 -0.00093 -0.00056 -0.00632 205 4PZ -0.00338 -0.00163 -0.00009 0.00253 -0.00062 206 5PX 0.00027 -0.00148 0.00040 0.00012 -0.00019 207 5PY 0.00041 -0.00073 -0.00257 -0.00040 0.00000 208 5PZ -0.00140 -0.00005 -0.00028 0.00074 0.00015 209 14 H 1S 0.00000 -0.00016 0.00000 0.00000 -0.00386 210 2S 0.00000 0.00182 0.00000 0.00000 -0.00448 211 15 H 1S 0.00009 -0.00154 -0.00225 -0.00023 0.00211 212 2S 0.00027 0.00306 -0.00334 -0.00026 0.00276 213 16 H 1S 0.00003 0.00313 -0.00174 -0.00014 -0.00289 214 2S 0.00004 0.00390 -0.00139 -0.00008 -0.00088 215 17 H 1S -0.00003 0.00313 0.00174 0.00014 -0.00288 216 2S -0.00004 0.00390 0.00139 0.00008 -0.00088 217 18 H 1S -0.00009 -0.00154 0.00225 0.00023 0.00211 218 2S -0.00027 0.00306 0.00334 0.00026 0.00276 11 12 13 14 15 11 6PY 0.02180 12 6PZ 0.00119 0.00075 13 7D 0 0.00000 0.00000 0.75290 14 7D+1 0.00422 -0.01103 0.00000 0.75406 15 7D-1 -0.00010 -0.00002 0.00012 0.00000 0.75582 16 7D+2 0.00002 0.00000 0.00308 0.00000 0.00076 17 7D-2 -0.02743 -0.00175 0.00000 -0.00053 0.00000 18 8D 0 0.00000 0.00000 0.20559 0.00000 0.00070 19 8D+1 0.00127 -0.00298 0.00000 0.20991 0.00000 20 8D-1 -0.00003 -0.00001 0.00060 0.00000 0.20989 21 8D+2 0.00001 0.00000 -0.00041 0.00000 0.00008 22 8D-2 -0.00630 -0.00030 0.00000 -0.00057 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00016 0.00000 0.00014 24 2S 0.00001 -0.00001 -0.01361 0.00001 -0.00150 25 3S 0.00000 0.00000 -0.02175 -0.00004 -0.00578 26 4PX 0.00000 0.00000 -0.01042 0.00000 -0.00041 27 4PY -0.00518 -0.00025 0.00000 0.00007 0.00000 28 4PZ -0.00004 0.00034 0.00000 -0.00893 0.00000 29 5PX 0.00000 0.00000 0.02229 0.00000 -0.00136 30 5PY 0.00697 -0.00038 0.00000 -0.00547 -0.00001 31 5PZ 0.00028 -0.00027 0.00000 0.02169 0.00000 32 6PX 0.00001 0.00000 -0.02162 -0.00006 0.00208 33 6PY -0.01263 0.00022 -0.00003 -0.02886 -0.00008 34 6PZ 0.00023 -0.00026 0.00002 0.00571 0.00000 35 7D 0 0.00000 0.00000 -0.01210 0.00000 -0.00005 36 7D+1 -0.00475 0.00265 0.00000 0.02966 0.00000 37 7D-1 -0.00003 0.00000 0.00020 0.00000 -0.00824 38 7D+2 -0.00001 0.00000 0.00646 0.00001 -0.00026 39 7D-2 0.03218 0.00217 0.00000 0.00088 0.00000 40 8D 0 0.00000 0.00000 -0.00066 0.00000 0.00011 41 8D+1 -0.00150 0.00070 0.00000 0.00205 0.00000 42 8D-1 -0.00001 0.00000 -0.00017 0.00000 -0.00221 43 8D+2 0.00000 0.00000 -0.00027 0.00000 -0.00022 44 8D-2 0.00910 0.00060 0.00000 0.00037 0.00000 45 3 Ag 1S -0.00108 0.00019 0.00042 -0.00005 0.00018 46 2S 0.00811 -0.00069 -0.01276 0.00206 0.00271 47 3S -0.00390 -0.00050 -0.04458 0.00951 0.00207 48 4PX 0.00303 0.00056 -0.00404 0.00046 0.00160 49 4PY -0.00133 -0.00023 -0.00798 0.00149 0.00179 50 4PZ -0.00056 0.00042 -0.00148 -0.00434 -0.00755 51 5PX 0.00178 -0.00003 0.01502 -0.00078 -0.00472 52 5PY 0.00391 0.00030 0.01917 -0.00479 -0.00434 53 5PZ 0.00097 -0.00027 0.00367 0.00938 0.01986 54 6PX 0.01094 0.00080 0.00194 0.00132 -0.00334 55 6PY 0.00453 0.00019 0.01065 -0.00148 -0.00364 56 6PZ -0.00015 -0.00038 0.00126 0.00224 0.00297 57 7D 0 -0.00977 0.00080 -0.01168 0.00266 0.00421 58 7D+1 0.02045 0.00201 0.00232 0.00145 0.01509 59 7D-1 0.00426 -0.00643 0.00432 0.01585 0.01929 60 7D+2 -0.00139 -0.00242 -0.00632 0.00306 0.00100 61 7D-2 0.01339 0.00167 0.00486 -0.00103 -0.00391 62 8D 0 -0.00269 0.00026 -0.00050 0.00029 0.00036 63 8D+1 0.00595 0.00054 0.00007 -0.00008 0.00080 64 8D-1 0.00110 -0.00176 0.00033 0.00200 0.00131 65 8D+2 0.00006 -0.00062 -0.00168 -0.00004 -0.00015 66 8D-2 0.00373 0.00047 -0.00050 -0.00039 -0.00047 67 4 Ag 1S -0.00032 0.00023 -0.00028 0.00003 0.00010 68 2S 0.01241 -0.00042 0.00374 -0.00101 -0.00045 69 3S 0.00709 -0.00031 0.00861 0.01383 0.00505 70 4PX 0.00336 0.00034 -0.00038 -0.00012 -0.00055 71 4PY 0.00004 -0.00027 0.00038 -0.00010 0.00031 72 4PZ -0.00054 -0.00001 -0.00017 -0.00060 -0.00028 73 5PX -0.00198 0.00023 0.00168 -0.00190 -0.00123 74 5PY -0.00091 -0.00003 0.00060 -0.00236 -0.00126 75 5PZ 0.00091 0.00005 0.00001 -0.00110 -0.00025 76 6PX 0.00582 0.00040 0.00099 -0.00464 -0.00380 77 6PY -0.00335 -0.00028 -0.00398 -0.00099 0.00228 78 6PZ -0.00083 0.00022 -0.00017 -0.00155 -0.00201 79 7D 0 -0.01569 -0.00022 -0.00035 -0.00057 -0.00058 80 7D+1 -0.02553 0.00351 -0.00008 0.00202 0.00167 81 7D-1 0.00850 0.00363 0.00002 0.00216 -0.00039 82 7D+2 -0.00786 0.00014 0.00234 -0.00024 0.00077 83 7D-2 0.00912 0.00002 0.00253 0.00002 -0.00018 84 8D 0 -0.00457 -0.00004 0.00021 -0.00054 -0.00037 85 8D+1 -0.00732 0.00096 0.00006 0.00131 0.00090 86 8D-1 0.00240 0.00100 -0.00004 0.00110 0.00018 87 8D+2 -0.00250 0.00002 0.00063 0.00014 0.00043 88 8D-2 0.00246 -0.00001 0.00084 0.00036 0.00031 89 5 Ag 1S 0.00000 0.00000 -0.00046 0.00000 0.00017 90 2S 0.00001 0.00000 0.00627 -0.00001 0.00237 91 3S -0.00001 0.00000 0.00636 0.00005 0.00502 92 4PX 0.00000 0.00000 0.00135 0.00000 -0.00004 93 4PY -0.00481 -0.00063 0.00000 0.00012 0.00000 94 4PZ 0.00125 0.00012 0.00000 -0.00084 0.00000 95 5PX 0.00000 0.00000 -0.00154 -0.00001 -0.00106 96 5PY 0.00225 -0.00007 0.00000 -0.00114 -0.00001 97 5PZ -0.00172 -0.00001 0.00000 0.00149 0.00000 98 6PX 0.00000 0.00000 -0.00165 -0.00002 0.00218 99 6PY -0.00700 -0.00051 0.00002 0.00504 0.00011 100 6PZ 0.00140 0.00002 0.00000 -0.00102 -0.00002 101 7D 0 0.00000 -0.00001 0.00077 0.00000 0.00001 102 7D+1 0.01561 0.00267 0.00000 0.00342 0.00000 103 7D-1 -0.00005 -0.00001 0.00007 0.00000 -0.00023 104 7D+2 0.00003 0.00001 0.00044 0.00000 0.00030 105 7D-2 -0.00929 -0.00013 0.00000 -0.00022 0.00000 106 8D 0 0.00000 0.00000 -0.00021 0.00000 -0.00034 107 8D+1 0.00458 0.00077 0.00000 0.00049 0.00000 108 8D-1 -0.00002 0.00000 0.00009 0.00000 0.00009 109 8D+2 0.00001 0.00000 0.00075 0.00000 0.00009 110 8D-2 -0.00241 -0.00004 0.00000 -0.00005 0.00000 111 6 Ag 1S 0.00032 -0.00023 -0.00028 -0.00003 0.00010 112 2S -0.01239 0.00042 0.00374 0.00101 -0.00044 113 3S -0.00710 0.00030 0.00858 -0.01378 0.00496 114 4PX -0.00336 -0.00034 -0.00037 0.00012 -0.00055 115 4PY 0.00004 -0.00027 -0.00038 -0.00009 -0.00031 116 4PZ -0.00054 -0.00001 0.00017 -0.00060 0.00028 117 5PX 0.00198 -0.00022 0.00168 0.00188 -0.00123 118 5PY -0.00090 -0.00003 -0.00060 -0.00236 0.00124 119 5PZ 0.00090 0.00005 -0.00001 -0.00111 0.00025 120 6PX -0.00582 -0.00039 0.00102 0.00465 -0.00361 121 6PY -0.00335 -0.00028 0.00399 -0.00098 -0.00219 122 6PZ -0.00082 0.00022 0.00017 -0.00156 0.00203 123 7D 0 0.01577 0.00021 -0.00034 0.00057 -0.00057 124 7D+1 -0.02533 0.00354 0.00008 0.00203 -0.00167 125 7D-1 -0.00843 -0.00362 0.00002 -0.00216 -0.00039 126 7D+2 0.00778 -0.00015 0.00234 0.00024 0.00077 127 7D-2 0.00912 0.00002 -0.00253 0.00002 0.00017 128 8D 0 0.00459 0.00004 0.00021 0.00054 -0.00036 129 8D+1 -0.00726 0.00097 -0.00006 0.00131 -0.00090 130 8D-1 -0.00238 -0.00100 -0.00004 -0.00110 0.00018 131 8D+2 0.00248 -0.00002 0.00063 -0.00014 0.00043 132 8D-2 0.00246 -0.00001 -0.00084 0.00036 -0.00031 133 7 Ag 1S 0.00108 -0.00018 0.00042 0.00005 0.00018 134 2S -0.00810 0.00067 -0.01277 -0.00203 0.00268 135 3S 0.00391 0.00050 -0.04459 -0.00950 0.00199 136 4PX -0.00303 -0.00056 -0.00404 -0.00046 0.00159 137 4PY -0.00133 -0.00023 0.00799 0.00148 -0.00177 138 4PZ -0.00055 0.00042 0.00147 -0.00434 0.00755 139 5PX -0.00178 0.00003 0.01503 0.00077 -0.00470 140 5PY 0.00391 0.00030 -0.01917 -0.00477 0.00431 141 5PZ 0.00097 -0.00027 -0.00365 0.00938 -0.01987 142 6PX -0.01094 -0.00080 0.00196 -0.00133 -0.00317 143 6PY 0.00452 0.00019 -0.01066 -0.00148 0.00354 144 6PZ -0.00016 -0.00038 -0.00126 0.00224 -0.00295 145 7D 0 0.00977 -0.00081 -0.01168 -0.00265 0.00418 146 7D+1 0.02025 0.00197 -0.00231 0.00146 -0.01510 147 7D-1 -0.00407 0.00646 0.00430 -0.01586 0.01929 148 7D+2 0.00147 0.00242 -0.00632 -0.00304 0.00099 149 7D-2 0.01341 0.00168 -0.00486 -0.00104 0.00389 150 8D 0 0.00269 -0.00027 -0.00050 -0.00029 0.00035 151 8D+1 0.00589 0.00053 -0.00007 -0.00008 -0.00080 152 8D-1 -0.00104 0.00176 0.00032 -0.00201 0.00131 153 8D+2 -0.00003 0.00062 -0.00168 0.00004 -0.00015 154 8D-2 0.00374 0.00047 0.00049 -0.00039 0.00046 155 8 N 1S 0.00000 0.00000 -0.00210 0.00000 -0.00011 156 2S 0.00000 0.00000 0.00587 -0.00001 0.00053 157 3S 0.00000 0.00001 0.01282 -0.00002 -0.00082 158 4PX -0.00001 0.00000 0.00225 -0.00001 0.00072 159 4PY -0.05262 -0.00630 0.00000 0.00060 0.00000 160 4PZ -0.00824 0.00740 0.00000 0.00368 0.00000 161 5PX 0.00000 0.00000 0.01248 -0.00002 0.00178 162 5PY 0.01207 0.00093 0.00000 -0.00013 -0.00001 163 5PZ 0.00100 0.00353 0.00000 -0.00610 0.00000 164 9 C 1S -0.00720 -0.00078 -0.00006 0.00060 0.00019 165 2S 0.01569 0.00153 -0.00074 -0.00139 -0.00038 166 3S 0.02722 0.00271 0.00392 -0.00575 -0.00128 167 4PX 0.01054 0.00175 0.00375 -0.00194 -0.00074 168 4PY 0.03661 0.00265 -0.00378 -0.00436 0.00085 169 4PZ 0.00439 0.00459 -0.00019 0.02696 0.00141 170 5PX 0.01150 0.00118 -0.00914 0.00367 0.00206 171 5PY 0.00837 0.00090 0.00202 -0.00069 0.00168 172 5PZ 0.00106 0.00122 -0.00131 0.01064 -0.00750 173 10 C 1S 0.00116 0.00015 0.00003 -0.00026 -0.00017 174 2S -0.00373 -0.00043 0.00139 0.00043 0.00005 175 3S 0.00421 0.00030 -0.00614 0.00342 0.00295 176 4PX 0.00297 -0.00036 -0.00069 0.00114 0.00074 177 4PY 0.01860 0.00208 -0.00066 0.00010 -0.00071 178 4PZ 0.00278 0.00051 0.00096 -0.00008 0.00447 179 5PX -0.00312 -0.00030 -0.00173 0.00318 0.00100 180 5PY -0.00434 -0.00048 -0.00678 -0.00150 0.00004 181 5PZ -0.00032 -0.00032 0.00057 0.00309 0.00675 182 11 C 1S 0.00000 0.00000 -0.00046 0.00000 0.00009 183 2S 0.00001 0.00000 0.00092 0.00000 -0.00022 184 3S 0.00000 0.00000 0.01085 0.00000 -0.00184 185 4PX 0.00001 0.00000 0.00184 0.00001 -0.00038 186 4PY -0.00858 -0.00141 0.00000 0.00281 0.00000 187 4PZ -0.00060 -0.00137 -0.00001 -0.01944 0.00000 188 5PX 0.00000 0.00000 -0.00101 0.00001 -0.00005 189 5PY 0.00314 0.00020 0.00000 -0.00032 0.00000 190 5PZ 0.00051 -0.00051 -0.00001 -0.01405 0.00000 191 12 C 1S -0.00116 -0.00015 0.00003 0.00026 -0.00017 192 2S 0.00373 0.00043 0.00139 -0.00043 0.00005 193 3S -0.00421 -0.00029 -0.00615 -0.00342 0.00293 194 4PX -0.00297 0.00037 -0.00069 -0.00115 0.00073 195 4PY 0.01860 0.00207 0.00066 0.00009 0.00071 196 4PZ 0.00270 0.00049 -0.00096 -0.00008 -0.00447 197 5PX 0.00312 0.00030 -0.00173 -0.00318 0.00100 198 5PY -0.00434 -0.00048 0.00678 -0.00151 -0.00004 199 5PZ -0.00035 -0.00032 -0.00057 0.00309 -0.00675 200 13 C 1S 0.00719 0.00077 -0.00006 -0.00060 0.00018 201 2S -0.01569 -0.00153 -0.00073 0.00140 -0.00037 202 3S -0.02723 -0.00271 0.00393 0.00576 -0.00124 203 4PX -0.01054 -0.00176 0.00376 0.00190 -0.00072 204 4PY 0.03662 0.00265 0.00378 -0.00437 -0.00086 205 4PZ 0.00430 0.00457 0.00023 0.02696 -0.00142 206 5PX -0.01150 -0.00118 -0.00914 -0.00367 0.00204 207 5PY 0.00838 0.00090 -0.00202 -0.00069 -0.00168 208 5PZ 0.00101 0.00122 0.00132 0.01063 0.00750 209 14 H 1S 0.00000 0.00000 -0.00048 0.00000 0.00016 210 2S 0.00000 0.00000 -0.00352 0.00000 0.00088 211 15 H 1S -0.00849 -0.00044 0.00000 -0.00051 -0.00062 212 2S -0.01199 -0.00071 -0.00472 0.00029 0.00081 213 16 H 1S -0.00912 -0.00093 -0.00009 -0.00018 -0.00006 214 2S -0.00984 -0.00104 -0.00554 -0.00032 0.00065 215 17 H 1S 0.00911 0.00092 -0.00009 0.00018 -0.00005 216 2S 0.00984 0.00103 -0.00554 0.00034 0.00065 217 18 H 1S 0.00849 0.00043 0.00000 0.00051 -0.00062 218 2S 0.01199 0.00071 -0.00472 -0.00027 0.00080 16 17 18 19 20 16 7D+2 0.74043 17 7D-2 0.00000 0.74989 18 8D 0 -0.00076 0.00000 0.05633 19 8D+1 0.00000 -0.00043 0.00000 0.05852 20 8D-1 0.00032 0.00000 0.00035 0.00000 0.05839 21 8D+2 0.20665 0.00000 -0.00069 0.00000 0.00005 22 8D-2 0.00000 0.20630 0.00000 -0.00019 0.00000 23 2 Ag 1S -0.00003 0.00000 -0.00141 0.00000 0.00001 24 2S 0.04935 0.00001 -0.00420 0.00000 -0.00054 25 3S 0.05864 0.00002 -0.00527 -0.00001 -0.00165 26 4PX 0.02422 0.00001 -0.00194 0.00000 -0.00010 27 4PY 0.00000 -0.00537 0.00000 -0.00005 0.00000 28 4PZ 0.00000 -0.00023 0.00000 -0.00200 0.00000 29 5PX -0.06003 -0.00001 0.00731 0.00000 -0.00044 30 5PY 0.00000 -0.00537 0.00000 -0.00159 0.00000 31 5PZ 0.00001 -0.00100 0.00000 0.00613 0.00000 32 6PX 0.00655 0.00003 -0.00682 -0.00002 0.00063 33 6PY -0.00001 -0.02176 -0.00001 -0.00832 -0.00002 34 6PZ 0.00001 -0.00105 0.00000 0.00161 0.00000 35 7D 0 0.00758 0.00000 -0.00105 0.00000 -0.00015 36 7D+1 0.00000 -0.00001 0.00000 0.00228 0.00000 37 7D-1 -0.00011 0.00000 -0.00005 0.00000 -0.00231 38 7D+2 -0.02003 -0.00002 -0.00175 0.00000 0.00012 39 7D-2 -0.00001 0.03613 0.00000 0.00027 0.00000 40 8D 0 -0.00198 0.00000 0.00044 0.00000 0.00000 41 8D+1 0.00000 0.00034 0.00000 -0.00109 0.00000 42 8D-1 0.00028 0.00000 -0.00007 0.00000 -0.00060 43 8D+2 -0.00110 0.00000 -0.00105 0.00000 -0.00001 44 8D-2 0.00000 0.00951 0.00000 0.00011 0.00000 45 3 Ag 1S -0.00067 -0.00170 -0.00078 0.00014 0.00026 46 2S -0.01423 0.01149 -0.00475 0.00048 0.00070 47 3S -0.04142 0.03423 -0.01201 0.00272 0.00033 48 4PX -0.01491 0.00675 -0.00064 0.00006 0.00028 49 4PY -0.00284 0.01647 -0.00150 0.00026 0.00030 50 4PZ -0.00067 0.00118 -0.00031 -0.00103 -0.00169 51 5PX 0.02471 -0.01062 0.00421 -0.00022 -0.00132 52 5PY 0.01648 -0.03667 0.00533 -0.00135 -0.00115 53 5PZ 0.00249 -0.00281 0.00100 0.00264 0.00549 54 6PX -0.02066 -0.00342 0.00083 0.00046 -0.00105 55 6PY 0.00071 -0.00098 0.00282 -0.00041 -0.00104 56 6PZ 0.00233 0.00035 0.00030 0.00052 0.00083 57 7D 0 -0.00395 0.00871 -0.00049 0.00038 0.00022 58 7D+1 0.00377 -0.00173 -0.00023 0.00002 0.00035 59 7D-1 0.00067 -0.00403 0.00029 0.00176 0.00097 60 7D+2 0.01889 0.02644 -0.00120 0.00018 -0.00017 61 7D-2 0.03169 -0.01280 -0.00148 -0.00011 -0.00037 62 8D 0 0.00057 0.00086 0.00062 -0.00002 -0.00016 63 8D+1 0.00071 -0.00045 -0.00023 -0.00013 -0.00086 64 8D-1 -0.00033 -0.00039 -0.00016 -0.00020 -0.00088 65 8D+2 0.00514 0.00288 -0.00034 -0.00019 -0.00017 66 8D-2 0.00789 -0.00301 -0.00090 -0.00006 0.00007 67 4 Ag 1S -0.00054 -0.00102 -0.00032 0.00009 0.00005 68 2S -0.00328 -0.01936 0.00193 -0.00038 -0.00015 69 3S 0.01095 -0.00387 0.00233 0.00388 0.00149 70 4PX 0.00469 0.00008 -0.00004 -0.00008 -0.00013 71 4PY -0.00220 0.00170 0.00034 -0.00004 0.00005 72 4PZ -0.00026 0.00002 -0.00003 -0.00006 0.00000 73 5PX -0.00814 0.00100 0.00076 -0.00050 -0.00042 74 5PY 0.00035 -0.00447 -0.00009 -0.00068 -0.00030 75 5PZ 0.00068 0.00058 -0.00003 -0.00039 -0.00017 76 6PX -0.01114 -0.00190 0.00053 -0.00131 -0.00114 77 6PY 0.00898 -0.00135 -0.00111 -0.00030 0.00070 78 6PZ 0.00077 -0.00039 -0.00006 -0.00039 -0.00056 79 7D 0 0.00129 0.00218 -0.00005 -0.00028 -0.00027 80 7D+1 0.00187 0.00060 0.00031 0.00140 0.00088 81 7D-1 -0.00047 0.00083 -0.00002 0.00106 0.00015 82 7D+2 -0.00405 -0.00058 0.00044 0.00017 0.00039 83 7D-2 -0.00762 -0.00532 0.00030 0.00022 0.00019 84 8D 0 -0.00009 0.00042 0.00007 -0.00019 -0.00015 85 8D+1 0.00044 -0.00016 0.00012 0.00061 0.00040 86 8D-1 -0.00017 0.00014 -0.00002 0.00045 0.00011 87 8D+2 -0.00182 -0.00037 0.00013 0.00010 0.00018 88 8D-2 -0.00217 -0.00175 0.00016 0.00016 0.00014 89 5 Ag 1S -0.00083 0.00000 0.00012 0.00000 0.00012 90 2S -0.03107 0.00000 0.00386 0.00000 0.00049 91 3S 0.00154 -0.00001 0.00246 0.00001 0.00154 92 4PX -0.00172 0.00000 -0.00008 0.00000 -0.00005 93 4PY 0.00000 0.00224 0.00000 0.00007 0.00000 94 4PZ 0.00000 -0.00014 0.00000 -0.00004 0.00000 95 5PX -0.00219 0.00000 -0.00022 0.00000 -0.00032 96 5PY 0.00000 -0.00539 0.00000 -0.00037 0.00000 97 5PZ 0.00000 0.00041 0.00000 0.00025 0.00000 98 6PX 0.00337 0.00000 -0.00041 0.00000 0.00062 99 6PY 0.00000 0.00456 0.00001 0.00145 0.00003 100 6PZ 0.00000 0.00081 0.00000 -0.00029 -0.00001 101 7D 0 0.00031 0.00000 -0.00069 0.00000 -0.00004 102 7D+1 0.00000 0.00023 0.00000 0.00045 0.00000 103 7D-1 -0.00048 0.00000 0.00029 0.00000 0.00009 104 7D+2 -0.00286 0.00000 0.00174 0.00000 -0.00004 105 7D-2 0.00000 -0.00029 0.00000 0.00001 0.00000 106 8D 0 0.00139 0.00000 -0.00033 0.00000 -0.00011 107 8D+1 0.00000 -0.00001 0.00000 0.00005 0.00000 108 8D-1 0.00007 0.00000 0.00010 0.00000 0.00007 109 8D+2 -0.00147 0.00000 0.00066 0.00000 -0.00001 110 8D-2 0.00000 -0.00065 0.00000 0.00001 0.00000 111 6 Ag 1S -0.00054 0.00102 -0.00032 -0.00009 0.00005 112 2S -0.00329 0.01936 0.00193 0.00038 -0.00014 113 3S 0.01094 0.00386 0.00233 -0.00387 0.00146 114 4PX 0.00470 -0.00008 -0.00004 0.00008 -0.00012 115 4PY 0.00220 0.00171 -0.00034 -0.00004 -0.00005 116 4PZ 0.00026 0.00002 0.00003 -0.00006 0.00000 117 5PX -0.00814 -0.00100 0.00076 0.00049 -0.00042 118 5PY -0.00035 -0.00447 0.00009 -0.00068 0.00029 119 5PZ -0.00068 0.00057 0.00003 -0.00039 0.00017 120 6PX -0.01114 0.00190 0.00054 0.00131 -0.00108 121 6PY -0.00899 -0.00136 0.00111 -0.00030 -0.00067 122 6PZ -0.00076 -0.00039 0.00006 -0.00039 0.00057 123 7D 0 0.00129 -0.00218 -0.00005 0.00028 -0.00027 124 7D+1 -0.00186 0.00059 -0.00031 0.00140 -0.00088 125 7D-1 -0.00048 -0.00083 -0.00002 -0.00106 0.00015 126 7D+2 -0.00406 0.00058 0.00044 -0.00016 0.00039 127 7D-2 0.00762 -0.00532 -0.00030 0.00022 -0.00019 128 8D 0 -0.00009 -0.00042 0.00007 0.00019 -0.00015 129 8D+1 -0.00044 -0.00016 -0.00012 0.00062 -0.00040 130 8D-1 -0.00017 -0.00014 -0.00002 -0.00045 0.00011 131 8D+2 -0.00183 0.00037 0.00013 -0.00010 0.00018 132 8D-2 0.00217 -0.00175 -0.00016 0.00016 -0.00014 133 7 Ag 1S -0.00067 0.00170 -0.00078 -0.00014 0.00026 134 2S -0.01422 -0.01150 -0.00475 -0.00047 0.00070 135 3S -0.04141 -0.03425 -0.01201 -0.00272 0.00031 136 4PX -0.01490 -0.00676 -0.00064 -0.00006 0.00027 137 4PY 0.00283 0.01647 0.00150 0.00026 -0.00030 138 4PZ 0.00066 0.00117 0.00031 -0.00103 0.00169 139 5PX 0.02471 0.01064 0.00422 0.00022 -0.00131 140 5PY -0.01646 -0.03668 -0.00533 -0.00134 0.00114 141 5PZ -0.00247 -0.00280 -0.00100 0.00265 -0.00549 142 6PX -0.02067 0.00341 0.00084 -0.00046 -0.00100 143 6PY -0.00072 -0.00098 -0.00282 -0.00041 0.00101 144 6PZ -0.00232 0.00036 -0.00030 0.00052 -0.00083 145 7D 0 -0.00395 -0.00871 -0.00049 -0.00038 0.00022 146 7D+1 -0.00375 -0.00172 0.00023 0.00002 -0.00035 147 7D-1 0.00066 0.00400 0.00029 -0.00176 0.00097 148 7D+2 0.01892 -0.02643 -0.00120 -0.00018 -0.00017 149 7D-2 -0.03167 -0.01283 0.00148 -0.00011 0.00037 150 8D 0 0.00057 -0.00086 0.00062 0.00002 -0.00016 151 8D+1 -0.00071 -0.00045 0.00023 -0.00013 0.00086 152 8D-1 -0.00033 0.00039 -0.00016 0.00020 -0.00088 153 8D+2 0.00514 -0.00288 -0.00034 0.00019 -0.00017 154 8D-2 -0.00788 -0.00301 0.00090 -0.00006 -0.00007 155 8 N 1S 0.00524 0.00000 -0.00043 0.00000 -0.00013 156 2S -0.01639 0.00000 0.00126 0.00000 0.00036 157 3S -0.01816 0.00000 0.00421 -0.00001 -0.00010 158 4PX -0.01257 0.00000 0.00381 -0.00001 0.00012 159 4PY 0.00000 0.00857 0.00000 -0.00096 0.00000 160 4PZ -0.00001 0.00069 0.00000 0.00213 0.00000 161 5PX -0.03819 0.00000 0.00517 -0.00001 0.00050 162 5PY 0.00000 -0.00976 0.00000 0.00019 0.00000 163 5PZ -0.00002 -0.00069 0.00000 -0.00118 0.00000 164 9 C 1S -0.00134 0.00477 0.00025 0.00013 0.00008 165 2S 0.00357 -0.01226 -0.00077 -0.00034 -0.00012 166 3S 0.00491 -0.03906 0.00079 -0.00129 -0.00036 167 4PX -0.00110 -0.01518 -0.00111 0.00031 0.00008 168 4PY -0.00014 -0.00624 -0.00154 -0.00097 0.00034 169 4PZ 0.00013 -0.00446 -0.00024 0.00832 -0.00019 170 5PX -0.00296 0.01528 -0.00247 0.00129 0.00055 171 5PY -0.00848 0.01039 0.00078 0.00004 0.00051 172 5PZ -0.00188 -0.00003 -0.00038 0.00317 -0.00231 173 10 C 1S 0.00126 -0.00205 -0.00052 0.00006 0.00002 174 2S -0.00329 0.00379 0.00124 -0.00011 -0.00007 175 3S -0.01323 0.02372 -0.00073 0.00078 0.00075 176 4PX -0.00488 0.00900 0.00137 -0.00029 -0.00003 177 4PY 0.00181 0.00053 -0.00072 0.00005 -0.00014 178 4PZ 0.00084 0.00006 0.00008 0.00028 0.00068 179 5PX -0.00774 0.01377 -0.00015 0.00093 0.00026 180 5PY 0.00531 -0.00742 -0.00215 -0.00063 0.00003 181 5PZ 0.00143 -0.00143 0.00008 0.00090 0.00166 182 11 C 1S 0.00016 0.00000 -0.00002 0.00000 0.00002 183 2S -0.00029 0.00000 0.00001 0.00000 -0.00003 184 3S -0.00735 0.00000 0.00304 0.00000 -0.00047 185 4PX -0.00069 0.00000 -0.00026 0.00000 -0.00009 186 4PY 0.00000 0.00189 0.00000 0.00048 0.00000 187 4PZ 0.00001 0.00290 0.00000 -0.00530 0.00000 188 5PX 0.00479 0.00000 -0.00030 0.00000 -0.00005 189 5PY 0.00000 -0.00469 0.00000 -0.00030 0.00000 190 5PZ 0.00001 0.00131 0.00000 -0.00393 0.00000 191 12 C 1S 0.00126 0.00205 -0.00052 -0.00006 0.00002 192 2S -0.00329 -0.00379 0.00124 0.00010 -0.00007 193 3S -0.01323 -0.02372 -0.00073 -0.00078 0.00075 194 4PX -0.00488 -0.00900 0.00137 0.00028 -0.00003 195 4PY -0.00181 0.00054 0.00072 0.00004 0.00015 196 4PZ -0.00084 0.00005 -0.00008 0.00028 -0.00068 197 5PX -0.00774 -0.01377 -0.00015 -0.00093 0.00026 198 5PY -0.00531 -0.00741 0.00215 -0.00063 -0.00004 199 5PZ -0.00144 -0.00144 -0.00008 0.00090 -0.00166 200 13 C 1S -0.00134 -0.00477 0.00025 -0.00013 0.00008 201 2S 0.00357 0.01226 -0.00077 0.00034 -0.00012 202 3S 0.00491 0.03906 0.00079 0.00129 -0.00035 203 4PX -0.00110 0.01518 -0.00112 -0.00032 0.00008 204 4PY 0.00014 -0.00624 0.00154 -0.00097 -0.00034 205 4PZ -0.00016 -0.00445 0.00025 0.00832 0.00018 206 5PX -0.00296 -0.01528 -0.00247 -0.00129 0.00054 207 5PY 0.00848 0.01039 -0.00078 0.00004 -0.00051 208 5PZ 0.00186 -0.00005 0.00038 0.00317 0.00231 209 14 H 1S -0.00044 0.00000 0.00032 0.00000 0.00002 210 2S 0.00181 0.00000 -0.00039 0.00000 0.00017 211 15 H 1S 0.00471 -0.00405 -0.00086 -0.00007 -0.00011 212 2S 0.00396 0.00585 -0.00214 0.00012 0.00029 213 16 H 1S 0.00075 -0.00125 0.00005 0.00000 0.00002 214 2S 0.00568 -0.00483 -0.00184 -0.00008 0.00022 215 17 H 1S 0.00075 0.00125 0.00005 0.00000 0.00002 216 2S 0.00568 0.00483 -0.00184 0.00009 0.00022 217 18 H 1S 0.00471 0.00405 -0.00086 0.00008 -0.00011 218 2S 0.00396 -0.00585 -0.00214 -0.00012 0.00029 21 22 23 24 25 21 8D+2 0.05792 22 8D-2 0.00000 0.05723 23 2 Ag 1S 0.00255 0.00000 0.98541 24 2S 0.01526 0.00000 -0.01692 0.15692 25 3S 0.01585 0.00001 -0.00065 -0.00106 0.08608 26 4PX 0.00451 0.00000 0.00046 0.00527 0.00158 27 4PY 0.00000 -0.00075 0.00000 0.00000 0.00000 28 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 29 5PX -0.01836 0.00000 0.00072 -0.00893 -0.00193 30 5PY 0.00000 -0.00208 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 32 6PX 0.00273 0.00001 -0.00264 0.00024 -0.00205 33 6PY 0.00000 -0.00660 0.00000 -0.00002 0.00000 34 6PZ 0.00000 -0.00033 0.00000 0.00001 -0.00001 35 7D 0 0.00052 0.00000 -0.00139 0.03809 0.16445 36 7D+1 0.00000 0.00031 0.00000 0.00002 0.00009 37 7D-1 0.00002 0.00000 -0.00005 -0.00011 0.00004 38 7D+2 -0.00161 0.00000 -0.00026 0.00015 -0.00183 39 7D-2 0.00000 0.00890 0.00000 0.00000 -0.00001 40 8D 0 -0.00100 0.00000 0.00413 0.00603 0.04195 41 8D+1 0.00000 0.00019 0.00000 0.00000 0.00002 42 8D-1 0.00010 0.00000 -0.00002 0.00000 -0.00003 43 8D+2 0.00081 0.00000 -0.00045 0.00025 -0.00071 44 8D-2 0.00000 0.00231 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00167 0.00174 0.00082 -0.00013 -0.00120 46 2S -0.00196 0.00195 0.00006 0.08037 -0.02331 47 3S -0.01093 0.00912 0.00180 0.01206 -0.01560 48 4PX -0.00287 0.00113 -0.00011 -0.00604 0.00268 49 4PY 0.00017 0.00267 0.00014 0.01099 -0.00309 50 4PZ -0.00011 0.00017 0.00002 0.00126 -0.00104 51 5PX 0.00663 -0.00305 0.00136 0.00692 -0.00571 52 5PY 0.00424 -0.00997 -0.00292 -0.01104 0.00668 53 5PZ 0.00067 -0.00074 -0.00014 -0.00123 0.00108 54 6PX -0.00626 0.00026 0.00046 -0.00536 -0.00314 55 6PY 0.00004 0.00011 0.00046 0.00047 0.00412 56 6PZ 0.00069 0.00002 -0.00011 0.00156 -0.00049 57 7D 0 0.00044 0.00110 -0.00011 -0.00863 -0.03305 58 7D+1 0.00112 -0.00026 -0.00018 -0.00045 0.00262 59 7D-1 -0.00025 -0.00042 0.00001 0.00217 0.00261 60 7D+2 0.00394 0.00293 0.00033 -0.01457 -0.03286 61 7D-2 0.00736 -0.00050 -0.00001 -0.03061 -0.06353 62 8D 0 0.00055 -0.00009 -0.00133 -0.00215 -0.00854 63 8D+1 0.00022 -0.00006 -0.00017 0.00003 0.00082 64 8D-1 -0.00021 0.00007 0.00023 0.00046 0.00062 65 8D+2 0.00107 -0.00034 -0.00089 -0.00366 -0.00913 66 8D-2 0.00179 0.00002 -0.00162 -0.00788 -0.01773 67 4 Ag 1S 0.00000 0.00013 0.00048 -0.00060 -0.00147 68 2S -0.00174 -0.00672 -0.00032 0.06550 -0.02696 69 3S 0.00299 -0.00149 0.00058 0.01151 -0.01420 70 4PX 0.00128 -0.00052 0.00014 0.00753 -0.00140 71 4PY -0.00074 0.00031 0.00015 0.00882 -0.00339 72 4PZ -0.00005 0.00006 -0.00002 -0.00128 0.00107 73 5PX -0.00255 0.00065 -0.00140 -0.01176 0.00489 74 5PY 0.00023 -0.00118 -0.00214 -0.00872 0.00663 75 5PZ 0.00017 0.00011 0.00011 0.00137 -0.00118 76 6PX -0.00346 -0.00002 0.00072 -0.00053 0.00211 77 6PY 0.00266 -0.00087 -0.00013 0.00229 0.00384 78 6PZ 0.00023 -0.00016 0.00001 -0.00104 0.00059 79 7D 0 0.00100 0.00098 -0.00011 -0.00741 -0.02679 80 7D+1 0.00037 -0.00022 -0.00009 -0.00046 0.00178 81 7D-1 0.00001 0.00002 -0.00005 -0.00265 -0.00092 82 7D+2 -0.00119 -0.00019 -0.00002 -0.01721 -0.03003 83 7D-2 -0.00221 -0.00219 0.00001 0.03014 0.05604 84 8D 0 0.00017 0.00026 -0.00124 -0.00168 -0.00683 85 8D+1 0.00009 -0.00014 -0.00017 0.00004 0.00059 86 8D-1 -0.00001 -0.00001 -0.00024 -0.00056 -0.00010 87 8D+2 -0.00054 -0.00012 -0.00074 -0.00470 -0.00833 88 8D-2 -0.00065 -0.00070 0.00160 0.00778 0.01544 89 5 Ag 1S -0.00108 0.00000 0.00054 -0.00050 -0.00211 90 2S -0.01068 0.00000 -0.00044 0.05868 -0.03135 91 3S -0.00004 0.00000 0.00200 0.00988 -0.01794 92 4PX 0.00052 0.00000 0.00013 0.01097 -0.00328 93 4PY 0.00000 0.00086 0.00000 0.00000 0.00000 94 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 95 5PX -0.00097 0.00000 -0.00293 -0.01333 0.00851 96 5PY 0.00000 -0.00173 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00014 0.00000 0.00001 -0.00001 98 6PX 0.00089 0.00000 -0.00023 0.00037 0.00486 99 6PY 0.00000 0.00065 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00032 0.00000 0.00000 0.00000 101 7D 0 0.00150 0.00000 0.00003 -0.00840 -0.03122 102 7D+1 0.00000 0.00005 0.00000 -0.00003 -0.00004 103 7D-1 -0.00018 0.00000 -0.00010 0.00105 0.00284 104 7D+2 -0.00274 0.00000 -0.00002 0.03313 0.05359 105 7D-2 0.00000 -0.00074 0.00000 0.00001 0.00002 106 8D 0 0.00081 0.00000 -0.00133 -0.00181 -0.00796 107 8D+1 0.00000 -0.00001 0.00000 -0.00001 -0.00001 108 8D-1 0.00001 0.00000 -0.00005 0.00041 0.00082 109 8D+2 -0.00096 0.00000 0.00182 0.00883 0.01476 110 8D-2 0.00000 -0.00040 0.00000 0.00000 0.00001 111 6 Ag 1S 0.00000 -0.00013 0.00048 -0.00060 -0.00147 112 2S -0.00174 0.00672 -0.00032 0.06549 -0.02696 113 3S 0.00298 0.00149 0.00059 0.01149 -0.01419 114 4PX 0.00128 0.00052 0.00014 0.00753 -0.00140 115 4PY 0.00074 0.00031 -0.00015 -0.00881 0.00339 116 4PZ 0.00005 0.00006 0.00002 0.00127 -0.00106 117 5PX -0.00255 -0.00065 -0.00140 -0.01176 0.00489 118 5PY -0.00023 -0.00118 0.00214 0.00872 -0.00662 119 5PZ -0.00017 0.00011 -0.00011 -0.00135 0.00117 120 6PX -0.00346 0.00002 0.00072 -0.00052 0.00211 121 6PY -0.00266 -0.00087 0.00013 -0.00229 -0.00384 122 6PZ -0.00023 -0.00016 -0.00001 0.00103 -0.00059 123 7D 0 0.00100 -0.00098 -0.00011 -0.00741 -0.02678 124 7D+1 -0.00037 -0.00022 0.00009 0.00046 -0.00179 125 7D-1 0.00001 -0.00002 -0.00004 -0.00261 -0.00087 126 7D+2 -0.00119 0.00019 -0.00001 -0.01719 -0.03000 127 7D-2 0.00221 -0.00219 -0.00001 -0.03015 -0.05605 128 8D 0 0.00017 -0.00026 -0.00124 -0.00168 -0.00683 129 8D+1 -0.00009 -0.00014 0.00017 -0.00004 -0.00059 130 8D-1 -0.00001 0.00001 -0.00024 -0.00055 -0.00009 131 8D+2 -0.00054 0.00012 -0.00074 -0.00469 -0.00832 132 8D-2 0.00065 -0.00070 -0.00160 -0.00778 -0.01545 133 7 Ag 1S -0.00167 -0.00174 0.00082 -0.00013 -0.00120 134 2S -0.00196 -0.00195 0.00006 0.08038 -0.02332 135 3S -0.01093 -0.00912 0.00180 0.01206 -0.01560 136 4PX -0.00287 -0.00113 -0.00011 -0.00604 0.00268 137 4PY -0.00017 0.00267 -0.00014 -0.01099 0.00309 138 4PZ 0.00010 0.00017 -0.00002 -0.00125 0.00104 139 5PX 0.00663 0.00306 0.00136 0.00692 -0.00571 140 5PY -0.00423 -0.00997 0.00292 0.01104 -0.00668 141 5PZ -0.00066 -0.00073 0.00014 0.00122 -0.00108 142 6PX -0.00627 -0.00026 0.00046 -0.00538 -0.00314 143 6PY -0.00004 0.00011 -0.00046 -0.00047 -0.00412 144 6PZ -0.00068 0.00002 0.00011 -0.00154 0.00049 145 7D 0 0.00044 -0.00110 -0.00011 -0.00863 -0.03305 146 7D+1 -0.00112 -0.00026 0.00018 0.00045 -0.00263 147 7D-1 -0.00025 0.00042 0.00001 0.00216 0.00260 148 7D+2 0.00394 -0.00292 0.00033 -0.01459 -0.03290 149 7D-2 -0.00736 -0.00050 0.00001 0.03061 0.06351 150 8D 0 0.00055 0.00009 -0.00133 -0.00215 -0.00854 151 8D+1 -0.00022 -0.00006 0.00017 -0.00003 -0.00082 152 8D-1 -0.00021 -0.00007 0.00023 0.00046 0.00061 153 8D+2 0.00108 0.00034 -0.00089 -0.00367 -0.00914 154 8D-2 -0.00179 0.00002 0.00162 0.00788 0.01773 155 8 N 1S 0.00219 0.00000 -0.00028 0.00477 0.00012 156 2S -0.00586 0.00000 0.00070 -0.01161 -0.00150 157 3S -0.00765 0.00000 -0.00117 -0.01870 0.00205 158 4PX -0.00904 0.00000 -0.00087 -0.02720 0.01527 159 4PY 0.00000 -0.00573 0.00000 0.00000 0.00000 160 4PZ 0.00000 -0.00095 0.00000 -0.00001 0.00002 161 5PX -0.01374 0.00000 -0.00241 -0.02398 0.00380 162 5PY 0.00000 -0.00041 0.00000 0.00000 0.00000 163 5PZ -0.00001 0.00007 0.00000 -0.00001 0.00001 164 9 C 1S -0.00105 0.00101 -0.00025 -0.00084 0.00262 165 2S 0.00217 -0.00290 0.00026 0.00125 -0.00194 166 3S 0.00220 -0.00818 -0.00099 -0.00206 0.00080 167 4PX 0.00179 0.00209 0.00052 0.00191 0.00879 168 4PY 0.00048 0.00165 0.00020 0.00699 -0.01180 169 4PZ 0.00008 -0.00087 0.00000 0.00086 -0.00090 170 5PX -0.00074 0.00637 0.00212 0.00177 0.00133 171 5PY -0.00273 0.00506 -0.00009 -0.00101 -0.00176 172 5PZ -0.00058 0.00025 -0.00003 -0.00005 0.00001 173 10 C 1S 0.00093 0.00042 0.00018 0.00114 0.00260 174 2S -0.00199 -0.00070 -0.00041 -0.00265 -0.00334 175 3S -0.00508 0.00542 0.00178 -0.00285 -0.00069 176 4PX -0.00269 -0.00184 -0.00021 -0.00502 -0.00594 177 4PY 0.00158 0.00078 0.00018 -0.00027 -0.00887 178 4PZ 0.00034 0.00006 -0.00001 -0.00009 -0.00059 179 5PX -0.00263 0.00410 0.00060 -0.00364 -0.00034 180 5PY 0.00194 -0.00374 -0.00035 0.00182 -0.00028 181 5PZ 0.00044 -0.00062 -0.00005 0.00017 0.00016 182 11 C 1S -0.00007 0.00000 -0.00010 0.00043 0.00471 183 2S 0.00008 0.00000 0.00001 -0.00108 -0.00519 184 3S -0.00228 0.00000 0.00077 -0.00558 -0.00242 185 4PX 0.00100 0.00000 0.00009 -0.00146 -0.00616 186 4PY 0.00000 -0.00149 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00053 0.00000 0.00000 -0.00001 188 5PX 0.00163 0.00000 -0.00015 0.00245 -0.00071 189 5PY 0.00000 -0.00275 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00018 0.00000 0.00000 0.00000 191 12 C 1S 0.00093 -0.00042 0.00018 0.00114 0.00260 192 2S -0.00199 0.00070 -0.00041 -0.00265 -0.00334 193 3S -0.00508 -0.00543 0.00178 -0.00285 -0.00070 194 4PX -0.00269 0.00184 -0.00021 -0.00502 -0.00594 195 4PY -0.00158 0.00078 -0.00018 0.00027 0.00888 196 4PZ -0.00034 0.00006 0.00001 0.00009 0.00058 197 5PX -0.00263 -0.00410 0.00060 -0.00364 -0.00034 198 5PY -0.00194 -0.00374 0.00035 -0.00182 0.00028 199 5PZ -0.00044 -0.00063 0.00005 -0.00017 -0.00017 200 13 C 1S -0.00105 -0.00101 -0.00025 -0.00084 0.00262 201 2S 0.00217 0.00290 0.00026 0.00125 -0.00193 202 3S 0.00220 0.00818 -0.00099 -0.00206 0.00081 203 4PX 0.00179 -0.00209 0.00052 0.00191 0.00879 204 4PY -0.00048 0.00165 -0.00020 -0.00699 0.01180 205 4PZ -0.00008 -0.00087 0.00000 -0.00086 0.00091 206 5PX -0.00074 -0.00637 0.00212 0.00176 0.00133 207 5PY 0.00273 0.00506 0.00009 0.00101 0.00176 208 5PZ 0.00057 0.00025 0.00004 0.00006 -0.00001 209 14 H 1S -0.00079 0.00000 -0.00002 -0.00011 -0.00002 210 2S -0.00008 0.00000 -0.00013 0.00176 -0.00040 211 15 H 1S 0.00262 -0.00094 0.00013 0.00186 0.00490 212 2S 0.00226 0.00168 -0.00044 0.00536 0.00169 213 16 H 1S -0.00015 -0.00010 -0.00010 0.00160 0.00317 214 2S 0.00185 -0.00147 -0.00019 0.00357 0.00232 215 17 H 1S -0.00015 0.00010 -0.00010 0.00160 0.00317 216 2S 0.00185 0.00147 -0.00019 0.00358 0.00232 217 18 H 1S 0.00262 0.00094 0.00013 0.00186 0.00490 218 2S 0.00226 -0.00168 -0.00044 0.00536 0.00169 26 27 28 29 30 26 4PX 1.00981 27 4PY 0.00000 1.00866 28 4PZ 0.00000 -0.00004 0.99868 29 5PX -0.03054 0.00000 0.00001 0.04128 30 5PY 0.00000 -0.02856 0.00008 0.00000 0.03873 31 5PZ 0.00001 0.00007 0.00367 -0.00001 -0.00005 32 6PX -0.01106 0.00000 0.00000 -0.00273 0.00000 33 6PY 0.00000 -0.01051 -0.00006 0.00000 -0.00528 34 6PZ 0.00000 0.00008 -0.00257 0.00000 0.00008 35 7D 0 -0.00007 0.00000 0.00000 -0.00169 -0.00001 36 7D+1 0.00000 -0.00040 -0.00001 0.00003 0.00707 37 7D-1 -0.00046 0.00000 0.00000 0.00682 0.00001 38 7D+2 0.00178 0.00000 0.00000 -0.00237 0.00000 39 7D-2 0.00000 0.00018 0.00063 0.00000 0.00348 40 8D 0 -0.00020 0.00000 0.00000 -0.00022 0.00000 41 8D+1 0.00000 0.00028 -0.00020 0.00001 0.00190 42 8D-1 0.00025 0.00000 0.00000 0.00182 0.00000 43 8D+2 0.00049 0.00000 0.00000 -0.00085 0.00000 44 8D-2 0.00000 -0.00011 0.00038 0.00000 0.00100 45 3 Ag 1S 0.00016 -0.00035 -0.00002 -0.00349 0.00754 46 2S 0.01823 -0.02664 0.00005 -0.03118 0.04494 47 3S -0.00216 0.00637 0.00019 -0.00417 0.00445 48 4PX 0.00145 0.00163 -0.00005 -0.00363 -0.00317 49 4PY 0.00186 0.00018 0.00010 -0.00355 -0.00161 50 4PZ 0.00013 -0.00031 -0.00022 -0.00041 0.00069 51 5PX -0.00479 -0.00075 0.00009 0.00507 0.00428 52 5PY 0.00005 -0.00630 -0.00018 0.00338 0.00358 53 5PZ 0.00012 0.00024 -0.00008 0.00042 -0.00088 54 6PX -0.00422 -0.00060 -0.00005 0.00762 0.00038 55 6PY -0.00009 -0.00319 -0.00010 0.00059 0.00479 56 6PZ 0.00049 -0.00059 0.00049 -0.00066 0.00114 57 7D 0 -0.00471 0.00798 0.00154 0.01159 -0.02399 58 7D+1 -0.00033 0.00098 -0.00444 0.00685 -0.00170 59 7D-1 0.00123 -0.00193 0.00757 -0.00315 0.00536 60 7D+2 -0.00847 0.00683 0.00095 0.00724 -0.02638 61 7D-2 -0.00548 0.01754 0.00150 0.02450 -0.04322 62 8D 0 -0.00075 0.00134 0.00032 0.00347 -0.00718 63 8D+1 -0.00005 0.00017 -0.00104 0.00210 -0.00052 64 8D-1 0.00020 -0.00040 0.00177 -0.00092 0.00166 65 8D+2 -0.00129 0.00123 0.00019 0.00165 -0.00772 66 8D-2 -0.00086 0.00286 0.00027 0.00699 -0.01186 67 4 Ag 1S -0.00028 -0.00043 0.00003 0.00440 0.00664 68 2S -0.01592 -0.02603 0.00017 0.02483 0.04372 69 3S 0.00461 0.00445 -0.00010 -0.00113 0.00633 70 4PX 0.00256 -0.00177 -0.00004 -0.00546 0.00345 71 4PY -0.00210 0.00004 -0.00009 0.00376 -0.00092 72 4PZ 0.00012 0.00032 -0.00018 -0.00032 -0.00077 73 5PX -0.00650 0.00117 0.00008 0.00820 -0.00508 74 5PY 0.00079 -0.00542 0.00017 -0.00422 0.00278 75 5PZ 0.00013 -0.00025 -0.00016 0.00032 0.00096 76 6PX -0.00307 -0.00057 -0.00005 0.00519 0.00057 77 6PY -0.00010 -0.00214 0.00012 -0.00011 0.00348 78 6PZ 0.00045 0.00069 0.00040 -0.00060 -0.00122 79 7D 0 0.00462 0.00722 -0.00165 -0.01312 -0.02127 80 7D+1 0.00090 0.00122 0.00433 -0.00856 -0.00256 81 7D-1 0.00127 0.00198 0.00676 -0.00386 -0.00543 82 7D+2 0.00735 0.00499 -0.00094 -0.00700 -0.02265 83 7D-2 -0.00860 -0.01669 0.00169 0.03178 0.04216 84 8D 0 0.00065 0.00115 -0.00035 -0.00375 -0.00640 85 8D+1 0.00020 0.00019 0.00103 -0.00258 -0.00075 86 8D-1 0.00019 0.00041 0.00160 -0.00113 -0.00170 87 8D+2 0.00119 0.00092 -0.00019 -0.00173 -0.00679 88 8D-2 -0.00171 -0.00250 0.00030 0.00922 0.01140 89 5 Ag 1S -0.00084 0.00000 0.00000 0.00930 0.00000 90 2S -0.03651 -0.00001 0.00001 0.05887 0.00001 91 3S 0.00242 0.00000 0.00000 0.00974 0.00000 92 4PX -0.00068 0.00000 0.00000 0.00046 0.00000 93 4PY 0.00000 0.00293 0.00003 0.00000 -0.00637 94 4PZ 0.00000 -0.00014 -0.00020 0.00000 0.00015 95 5PX -0.00572 0.00000 0.00000 0.00195 0.00000 96 5PY 0.00000 -0.00577 -0.00003 0.00000 0.00863 97 5PZ 0.00000 0.00051 -0.00011 0.00000 -0.00036 98 6PX -0.00239 0.00000 0.00000 0.00352 0.00000 99 6PY 0.00000 -0.00213 0.00004 -0.00001 0.00354 100 6PZ 0.00000 -0.00011 0.00042 0.00000 0.00059 101 7D 0 0.00918 0.00000 -0.00001 -0.02528 0.00000 102 7D+1 0.00002 0.00011 0.00838 -0.00007 -0.00686 103 7D-1 -0.00046 0.00000 0.00000 -0.00185 -0.00001 104 7D+2 -0.02117 0.00000 0.00001 0.05945 0.00000 105 7D-2 -0.00001 0.00488 -0.00022 0.00001 0.00803 106 8D 0 0.00168 0.00000 0.00000 -0.00781 0.00000 107 8D+1 0.00000 -0.00005 0.00196 -0.00002 -0.00202 108 8D-1 -0.00013 0.00000 0.00000 -0.00062 0.00000 109 8D+2 -0.00386 0.00000 0.00000 0.01702 0.00000 110 8D-2 0.00000 0.00057 -0.00009 0.00000 0.00310 111 6 Ag 1S -0.00028 0.00043 -0.00003 0.00441 -0.00664 112 2S -0.01593 0.02602 -0.00015 0.02484 -0.04371 113 3S 0.00462 -0.00445 0.00010 -0.00113 -0.00633 114 4PX 0.00256 0.00177 0.00003 -0.00546 -0.00345 115 4PY 0.00210 0.00004 -0.00009 -0.00377 -0.00093 116 4PZ -0.00012 0.00032 -0.00018 0.00033 -0.00076 117 5PX -0.00650 -0.00117 -0.00007 0.00820 0.00508 118 5PY -0.00079 -0.00542 0.00017 0.00422 0.00278 119 5PZ -0.00013 -0.00025 -0.00016 -0.00033 0.00096 120 6PX -0.00307 0.00057 0.00005 0.00519 -0.00057 121 6PY 0.00010 -0.00214 0.00012 0.00011 0.00348 122 6PZ -0.00045 0.00069 0.00040 0.00059 -0.00122 123 7D 0 0.00462 -0.00722 0.00164 -0.01315 0.02128 124 7D+1 -0.00089 0.00121 0.00433 0.00851 -0.00253 125 7D-1 0.00126 -0.00196 -0.00676 -0.00379 0.00537 126 7D+2 0.00735 -0.00498 0.00093 -0.00698 0.02261 127 7D-2 0.00861 -0.01669 0.00168 -0.03181 0.04217 128 8D 0 0.00065 -0.00115 0.00034 -0.00376 0.00640 129 8D+1 -0.00020 0.00019 0.00103 0.00257 -0.00074 130 8D-1 0.00019 -0.00041 -0.00160 -0.00111 0.00169 131 8D+2 0.00119 -0.00091 0.00019 -0.00172 0.00678 132 8D-2 0.00171 -0.00250 0.00029 -0.00923 0.01141 133 7 Ag 1S 0.00016 0.00035 0.00002 -0.00349 -0.00754 134 2S 0.01823 0.02664 -0.00006 -0.03117 -0.04495 135 3S -0.00216 -0.00637 -0.00019 -0.00417 -0.00445 136 4PX 0.00145 -0.00163 0.00005 -0.00363 0.00317 137 4PY -0.00186 0.00018 0.00010 0.00355 -0.00161 138 4PZ -0.00013 -0.00031 -0.00023 0.00041 0.00069 139 5PX -0.00479 0.00075 -0.00009 0.00508 -0.00428 140 5PY -0.00005 -0.00630 -0.00018 -0.00338 0.00358 141 5PZ -0.00011 0.00024 -0.00008 -0.00042 -0.00088 142 6PX -0.00423 0.00060 0.00005 0.00761 -0.00038 143 6PY 0.00009 -0.00319 -0.00010 -0.00058 0.00479 144 6PZ -0.00048 -0.00059 0.00049 0.00065 0.00114 145 7D 0 -0.00471 -0.00798 -0.00153 0.01159 0.02400 146 7D+1 0.00033 0.00097 -0.00444 -0.00684 -0.00170 147 7D-1 0.00122 0.00192 -0.00758 -0.00315 -0.00532 148 7D+2 -0.00847 -0.00684 -0.00095 0.00724 0.02641 149 7D-2 0.00547 0.01754 0.00149 -0.02449 -0.04321 150 8D 0 -0.00075 -0.00134 -0.00032 0.00348 0.00718 151 8D+1 0.00005 0.00017 -0.00104 -0.00209 -0.00053 152 8D-1 0.00019 0.00040 -0.00177 -0.00092 -0.00165 153 8D+2 -0.00129 -0.00123 -0.00019 0.00165 0.00773 154 8D-2 0.00086 0.00286 0.00027 -0.00698 -0.01186 155 8 N 1S 0.00186 0.00000 0.00000 -0.00413 0.00000 156 2S -0.00474 0.00000 0.00000 0.01102 0.00000 157 3S -0.00650 0.00000 0.00000 0.01728 0.00000 158 4PX -0.00793 0.00000 0.00000 0.01985 0.00000 159 4PY 0.00000 -0.00018 0.00002 0.00000 -0.00171 160 4PZ 0.00000 -0.00001 -0.00045 0.00001 0.00038 161 5PX -0.00612 0.00000 0.00000 0.01918 0.00000 162 5PY 0.00000 -0.00055 0.00000 0.00000 0.00173 163 5PZ 0.00000 -0.00008 0.00018 0.00001 0.00047 164 9 C 1S -0.00002 0.00018 -0.00001 0.00089 -0.00049 165 2S 0.00005 -0.00046 0.00002 -0.00154 0.00120 166 3S -0.00086 -0.00157 0.00016 0.00070 0.00474 167 4PX -0.00048 -0.00047 0.00006 -0.00488 0.00162 168 4PY 0.00264 0.00075 0.00007 -0.00213 0.00026 169 4PZ 0.00033 0.00002 -0.00047 0.00004 0.00032 170 5PX -0.00159 -0.00102 -0.00010 -0.00077 0.00122 171 5PY 0.00001 0.00109 -0.00003 0.00139 -0.00196 172 5PZ 0.00003 0.00014 -0.00028 0.00035 -0.00006 173 10 C 1S 0.00026 -0.00006 0.00001 -0.00219 0.00020 174 2S -0.00057 0.00016 -0.00001 0.00374 -0.00039 175 3S -0.00259 0.00045 -0.00010 0.00453 -0.00114 176 4PX -0.00116 0.00030 -0.00004 0.00579 -0.00096 177 4PY 0.00004 -0.00004 -0.00001 0.00136 0.00131 178 4PZ -0.00003 -0.00003 0.00008 0.00051 0.00006 179 5PX -0.00167 -0.00029 -0.00009 0.00363 -0.00061 180 5PY 0.00169 0.00027 0.00005 -0.00217 0.00013 181 5PZ 0.00019 -0.00002 0.00003 -0.00017 -0.00004 182 11 C 1S 0.00026 0.00000 0.00000 -0.00147 0.00000 183 2S -0.00034 0.00000 0.00000 0.00165 0.00000 184 3S -0.00407 0.00000 0.00000 0.00595 0.00000 185 4PX -0.00066 0.00000 0.00000 0.00257 0.00000 186 4PY 0.00000 0.00029 -0.00006 0.00000 -0.00164 187 4PZ 0.00000 0.00010 0.00038 0.00000 -0.00057 188 5PX 0.00041 0.00000 0.00000 -0.00171 0.00000 189 5PY 0.00000 0.00087 0.00004 0.00000 -0.00053 190 5PZ 0.00000 0.00019 0.00020 0.00000 -0.00021 191 12 C 1S 0.00026 0.00006 -0.00001 -0.00219 -0.00020 192 2S -0.00057 -0.00016 0.00001 0.00374 0.00039 193 3S -0.00259 -0.00045 0.00010 0.00453 0.00114 194 4PX -0.00116 -0.00030 0.00004 0.00579 0.00096 195 4PY -0.00004 -0.00004 -0.00001 -0.00136 0.00131 196 4PZ 0.00002 -0.00003 0.00008 -0.00050 0.00006 197 5PX -0.00167 0.00029 0.00009 0.00364 0.00062 198 5PY -0.00169 0.00027 0.00005 0.00217 0.00013 199 5PZ -0.00019 -0.00002 0.00003 0.00017 -0.00004 200 13 C 1S -0.00002 -0.00018 0.00001 0.00089 0.00049 201 2S 0.00005 0.00046 -0.00002 -0.00154 -0.00120 202 3S -0.00086 0.00157 -0.00016 0.00070 -0.00475 203 4PX -0.00048 0.00047 -0.00006 -0.00488 -0.00162 204 4PY -0.00264 0.00075 0.00007 0.00213 0.00026 205 4PZ -0.00033 0.00002 -0.00047 -0.00004 0.00032 206 5PX -0.00159 0.00102 0.00010 -0.00077 -0.00122 207 5PY -0.00001 0.00109 -0.00003 -0.00139 -0.00196 208 5PZ -0.00003 0.00015 -0.00028 -0.00035 -0.00006 209 14 H 1S 0.00012 0.00000 0.00000 -0.00002 0.00000 210 2S 0.00073 0.00000 0.00000 -0.00131 0.00000 211 15 H 1S 0.00046 -0.00028 0.00002 -0.00415 0.00021 212 2S 0.00277 0.00116 -0.00001 -0.00583 -0.00231 213 16 H 1S 0.00052 0.00007 0.00001 -0.00151 -0.00058 214 2S 0.00183 0.00011 0.00002 -0.00358 -0.00051 215 17 H 1S 0.00052 -0.00007 -0.00001 -0.00151 0.00058 216 2S 0.00183 -0.00011 -0.00002 -0.00358 0.00051 217 18 H 1S 0.00046 0.00028 -0.00002 -0.00414 -0.00021 218 2S 0.00277 -0.00116 0.00001 -0.00583 0.00231 31 32 33 34 35 31 5PZ 0.00388 32 6PX 0.00000 0.02057 33 6PY 0.00020 0.00001 0.02326 34 6PZ 0.00183 0.00000 0.00030 0.00110 35 7D 0 0.00000 -0.00455 -0.00002 -0.00001 0.75707 36 7D+1 0.00100 0.00011 0.02687 -0.00044 0.00000 37 7D-1 0.00000 0.02371 0.00004 -0.00001 0.00001 38 7D+2 0.00000 -0.00691 0.00000 0.00001 0.00116 39 7D-2 0.00199 0.00002 -0.00321 0.00360 0.00000 40 8D 0 0.00000 -0.00135 -0.00001 0.00000 0.20266 41 8D+1 0.00026 0.00003 0.00794 -0.00006 0.00000 42 8D-1 0.00000 0.00707 0.00001 0.00000 -0.00001 43 8D+2 0.00000 -0.00143 0.00000 0.00000 0.00034 44 8D-2 0.00053 0.00001 -0.00088 0.00105 0.00000 45 3 Ag 1S 0.00039 -0.00100 0.00664 -0.00019 0.00058 46 2S -0.00007 -0.00106 -0.00506 -0.00033 -0.00563 47 3S -0.00049 -0.00084 -0.00139 -0.00078 -0.02094 48 4PX 0.00007 -0.00650 0.00015 -0.00007 0.00377 49 4PY -0.00030 -0.00049 -0.00413 -0.00014 -0.00722 50 4PZ -0.00030 -0.00027 0.00017 -0.00030 -0.00142 51 5PX -0.00002 0.00033 -0.00161 -0.00012 -0.00862 52 5PY 0.00022 -0.00022 -0.00007 0.00019 0.01532 53 5PZ 0.00036 0.00122 -0.00064 0.00017 0.00300 54 6PX 0.00012 -0.00461 -0.00552 0.00006 -0.00213 55 6PY 0.00030 -0.00132 -0.00241 0.00021 0.00514 56 6PZ -0.00070 -0.00010 -0.00057 -0.00033 -0.00035 57 7D 0 -0.00407 -0.02322 0.04324 -0.00251 -0.01225 58 7D+1 0.01093 0.01411 0.00941 0.00602 -0.00241 59 7D-1 -0.01865 -0.01066 0.00236 -0.00921 0.00432 60 7D+2 -0.00147 0.00127 -0.00938 0.00107 -0.00411 61 7D-2 -0.00379 0.01426 -0.00581 0.00053 -0.00637 62 8D 0 -0.00115 -0.00658 0.01225 -0.00069 -0.00142 63 8D+1 0.00312 0.00427 0.00257 0.00173 -0.00019 64 8D-1 -0.00529 -0.00311 0.00086 -0.00260 0.00049 65 8D+2 -0.00039 0.00028 -0.00269 0.00031 -0.00057 66 8D-2 -0.00105 0.00403 -0.00159 0.00014 -0.00054 67 4 Ag 1S -0.00038 0.00162 0.00812 -0.00001 0.00052 68 2S -0.00016 0.00005 -0.00445 0.00008 -0.00511 69 3S 0.00026 0.00111 -0.00509 0.00048 -0.01755 70 4PX 0.00006 -0.00411 0.00061 -0.00009 -0.00371 71 4PY 0.00028 0.00008 -0.00487 0.00023 -0.00650 72 4PZ -0.00035 -0.00035 -0.00008 -0.00035 0.00150 73 5PX 0.00002 -0.00177 0.00208 -0.00008 0.00762 74 5PY -0.00018 0.00079 -0.00004 -0.00014 0.01386 75 5PZ 0.00043 0.00128 0.00049 0.00028 -0.00317 76 6PX 0.00013 -0.00280 -0.00177 0.00015 0.00252 77 6PY -0.00031 0.00166 0.00111 -0.00018 0.00397 78 6PZ -0.00048 -0.00011 0.00100 -0.00030 0.00041 79 7D 0 0.00437 0.03037 0.04514 0.00231 -0.01130 80 7D+1 -0.01064 -0.01425 0.01486 -0.00620 -0.00284 81 7D-1 -0.01682 -0.00997 -0.00310 -0.00979 -0.00465 82 7D+2 0.00159 -0.00277 -0.00685 -0.00088 -0.00351 83 7D-2 -0.00435 0.00844 -0.00084 0.00099 0.00672 84 8D 0 0.00124 0.00843 0.01279 0.00064 -0.00130 85 8D+1 -0.00303 -0.00427 0.00412 -0.00178 -0.00026 86 8D-1 -0.00478 -0.00296 -0.00109 -0.00278 -0.00048 87 8D+2 0.00043 -0.00077 -0.00181 -0.00025 -0.00039 88 8D-2 -0.00121 0.00231 -0.00017 0.00027 0.00069 89 5 Ag 1S 0.00000 0.01037 0.00000 0.00000 0.00063 90 2S -0.00002 -0.00292 -0.00001 0.00001 -0.00670 91 3S 0.00000 -0.00513 -0.00001 0.00000 -0.01558 92 4PX 0.00000 -0.00498 0.00000 0.00000 -0.00809 93 4PY -0.00021 0.00000 -0.00475 0.00003 0.00000 94 4PZ -0.00033 0.00000 -0.00071 -0.00032 0.00001 95 5PX 0.00000 0.00047 0.00001 0.00000 0.01659 96 5PY 0.00016 0.00000 -0.00231 -0.00019 0.00000 97 5PZ 0.00037 0.00000 0.00169 0.00021 -0.00002 98 6PX 0.00000 0.00080 0.00000 0.00000 0.00426 99 6PY -0.00030 -0.00001 0.00052 -0.00040 0.00000 100 6PZ -0.00054 0.00000 -0.00201 -0.00029 0.00000 101 7D 0 0.00003 0.04036 0.00001 0.00000 -0.01216 102 7D+1 -0.02036 -0.00004 -0.03664 -0.01157 -0.00004 103 7D-1 0.00000 0.00895 0.00000 0.00000 0.00006 104 7D+2 -0.00004 0.00470 -0.00002 -0.00001 0.00810 105 7D-2 -0.00148 -0.00001 0.00518 -0.00120 0.00000 106 8D 0 0.00001 0.01153 0.00000 0.00000 -0.00123 107 8D+1 -0.00581 -0.00001 -0.01057 -0.00329 0.00000 108 8D-1 0.00000 0.00251 0.00000 0.00000 0.00019 109 8D+2 -0.00001 0.00129 -0.00001 0.00000 0.00092 110 8D-2 -0.00042 0.00000 0.00124 -0.00034 0.00000 111 6 Ag 1S 0.00038 0.00163 -0.00811 0.00001 0.00052 112 2S 0.00014 0.00006 0.00442 -0.00007 -0.00511 113 3S -0.00026 0.00111 0.00507 -0.00048 -0.01756 114 4PX -0.00006 -0.00411 -0.00061 0.00009 -0.00371 115 4PY 0.00028 -0.00008 -0.00487 0.00023 0.00650 116 4PZ -0.00035 0.00035 -0.00008 -0.00035 -0.00149 117 5PX -0.00002 -0.00177 -0.00208 0.00008 0.00763 118 5PY -0.00018 -0.00079 -0.00005 -0.00014 -0.01387 119 5PZ 0.00043 -0.00127 0.00049 0.00028 0.00315 120 6PX -0.00013 -0.00282 0.00177 -0.00015 0.00252 121 6PY -0.00031 -0.00166 0.00111 -0.00018 -0.00397 122 6PZ -0.00048 0.00010 0.00100 -0.00030 -0.00041 123 7D 0 -0.00434 0.03036 -0.04520 -0.00231 -0.01131 124 7D+1 -0.01065 0.01415 0.01475 -0.00622 0.00282 125 7D-1 0.01682 -0.00986 0.00304 0.00979 -0.00461 126 7D+2 -0.00159 -0.00274 0.00689 0.00088 -0.00351 127 7D-2 -0.00430 -0.00846 -0.00081 0.00100 -0.00673 128 8D 0 -0.00123 0.00843 -0.01280 -0.00064 -0.00130 129 8D+1 -0.00304 0.00425 0.00409 -0.00178 0.00026 130 8D-1 0.00478 -0.00293 0.00107 0.00278 -0.00047 131 8D+2 -0.00043 -0.00077 0.00182 0.00025 -0.00039 132 8D-2 -0.00120 -0.00232 -0.00016 0.00027 -0.00069 133 7 Ag 1S -0.00039 -0.00099 -0.00663 0.00019 0.00058 134 2S 0.00009 -0.00105 0.00504 0.00035 -0.00563 135 3S 0.00049 -0.00083 0.00139 0.00078 -0.02096 136 4PX -0.00007 -0.00650 -0.00014 0.00007 0.00377 137 4PY -0.00030 0.00049 -0.00412 -0.00015 0.00723 138 4PZ -0.00030 0.00028 0.00018 -0.00030 0.00141 139 5PX 0.00002 0.00033 0.00161 0.00012 -0.00862 140 5PY 0.00022 0.00023 -0.00007 0.00019 -0.01533 141 5PZ 0.00036 -0.00122 -0.00064 0.00017 -0.00298 142 6PX -0.00013 -0.00463 0.00552 -0.00006 -0.00214 143 6PY 0.00030 0.00133 -0.00241 0.00021 -0.00514 144 6PZ -0.00070 0.00010 -0.00057 -0.00033 0.00035 145 7D 0 0.00404 -0.02319 -0.04327 0.00251 -0.01226 146 7D+1 0.01094 -0.01416 0.00932 0.00603 0.00239 147 7D-1 0.01866 -0.01081 -0.00235 0.00922 0.00430 148 7D+2 0.00147 0.00125 0.00941 -0.00106 -0.00411 149 7D-2 -0.00376 -0.01425 -0.00578 0.00053 0.00637 150 8D 0 0.00114 -0.00657 -0.01226 0.00069 -0.00142 151 8D+1 0.00312 -0.00428 0.00255 0.00173 0.00019 152 8D-1 0.00530 -0.00315 -0.00086 0.00260 0.00048 153 8D+2 0.00039 0.00028 0.00270 -0.00030 -0.00057 154 8D-2 -0.00104 -0.00402 -0.00158 0.00014 0.00054 155 8 N 1S 0.00000 0.00758 0.00000 0.00000 -0.00002 156 2S 0.00000 -0.01195 0.00000 0.00000 -0.00076 157 3S -0.00001 -0.02201 -0.00001 0.00000 0.00216 158 4PX -0.00001 -0.04962 -0.00002 0.00001 0.00088 159 4PY -0.00030 -0.00001 0.03416 0.00202 0.00000 160 4PZ 0.00081 -0.00001 0.01247 -0.00491 0.00000 161 5PX -0.00001 -0.02468 -0.00001 0.00000 -0.00041 162 5PY -0.00006 0.00000 -0.00593 -0.00002 0.00000 163 5PZ 0.00016 0.00000 0.00282 -0.00215 0.00000 164 9 C 1S 0.00001 -0.00319 0.00336 0.00014 0.00014 165 2S 0.00002 0.00555 -0.00892 -0.00034 -0.00014 166 3S -0.00003 0.00479 -0.01403 -0.00056 -0.00178 167 4PX -0.00018 0.02415 -0.00305 -0.00030 -0.00076 168 4PY 0.00013 0.00465 -0.02680 -0.00059 0.00024 169 4PZ 0.00118 -0.00001 0.00012 -0.00266 0.00004 170 5PX 0.00003 -0.00028 -0.00752 -0.00028 -0.00083 171 5PY 0.00003 -0.00206 -0.00520 -0.00017 -0.00207 172 5PZ 0.00038 -0.00043 0.00023 -0.00075 -0.00023 173 10 C 1S -0.00002 0.00214 -0.00081 -0.00004 -0.00001 174 2S 0.00002 -0.00493 0.00280 0.00014 -0.00002 175 3S 0.00011 -0.00933 -0.00361 -0.00009 -0.00008 176 4PX 0.00019 -0.02352 -0.00590 -0.00007 0.00027 177 4PY 0.00008 0.00660 -0.00469 -0.00018 0.00009 178 4PZ 0.00003 0.00022 -0.00082 0.00022 0.00001 179 5PX 0.00000 -0.00483 0.00094 0.00005 0.00028 180 5PY -0.00005 0.00230 0.00335 0.00010 0.00307 181 5PZ 0.00010 0.00000 -0.00007 0.00031 0.00036 182 11 C 1S 0.00000 -0.00448 -0.00001 0.00000 0.00011 183 2S 0.00000 0.00722 0.00001 0.00000 0.00009 184 3S 0.00000 0.00302 0.00001 0.00000 -0.00409 185 4PX 0.00000 0.01435 0.00002 -0.00001 -0.00029 186 4PY 0.00016 0.00000 -0.00454 -0.00027 0.00000 187 4PZ -0.00062 0.00000 -0.00205 0.00129 0.00000 188 5PX 0.00000 0.00186 0.00000 0.00000 -0.00079 189 5PY 0.00012 0.00000 -0.00270 -0.00016 0.00000 190 5PZ -0.00044 0.00000 -0.00082 0.00051 0.00000 191 12 C 1S 0.00002 0.00214 0.00080 0.00004 -0.00001 192 2S -0.00002 -0.00493 -0.00279 -0.00014 -0.00002 193 3S -0.00011 -0.00934 0.00361 0.00009 -0.00008 194 4PX -0.00019 -0.02354 0.00590 0.00007 0.00027 195 4PY 0.00008 -0.00658 -0.00471 -0.00017 -0.00009 196 4PZ 0.00003 -0.00025 -0.00083 0.00022 -0.00001 197 5PX 0.00000 -0.00483 -0.00094 -0.00005 0.00028 198 5PY -0.00005 -0.00230 0.00335 0.00010 -0.00307 199 5PZ 0.00010 -0.00001 -0.00008 0.00031 -0.00036 200 13 C 1S -0.00001 -0.00319 -0.00337 -0.00014 0.00014 201 2S -0.00001 0.00555 0.00893 0.00034 -0.00014 202 3S 0.00003 0.00478 0.01404 0.00056 -0.00178 203 4PX 0.00018 0.02416 0.00305 0.00030 -0.00076 204 4PY 0.00012 -0.00464 -0.02679 -0.00058 -0.00024 205 4PZ 0.00118 0.00005 0.00011 -0.00266 -0.00004 206 5PX -0.00002 -0.00029 0.00752 0.00028 -0.00083 207 5PY 0.00003 0.00206 -0.00519 -0.00017 0.00207 208 5PZ 0.00038 0.00043 0.00023 -0.00075 0.00023 209 14 H 1S 0.00000 -0.00719 0.00000 0.00000 0.00014 210 2S 0.00000 -0.00876 -0.00001 0.00000 0.00028 211 15 H 1S -0.00016 0.01061 0.00846 0.00024 -0.00009 212 2S -0.00010 0.01086 0.01025 0.00027 0.00055 213 16 H 1S -0.00006 0.00260 0.00319 0.00009 -0.00004 214 2S -0.00007 0.00548 0.00372 0.00011 0.00176 215 17 H 1S 0.00006 0.00261 -0.00320 -0.00008 -0.00004 216 2S 0.00008 0.00549 -0.00373 -0.00011 0.00176 217 18 H 1S 0.00016 0.01062 -0.00845 -0.00024 -0.00009 218 2S 0.00011 0.01087 -0.01025 -0.00027 0.00055 36 37 38 39 40 36 7D+1 0.75680 37 7D-1 0.00000 0.75708 38 7D+2 0.00001 -0.00013 0.72809 39 7D-2 0.00018 0.00001 0.00000 0.72821 40 8D 0 0.00000 -0.00003 0.00025 0.00000 0.05453 41 8D+1 0.20694 0.00000 0.00000 0.00007 0.00000 42 8D-1 0.00000 0.20662 -0.00004 0.00000 -0.00001 43 8D+2 0.00000 -0.00003 0.19997 0.00000 0.00006 44 8D-2 0.00009 0.00000 0.00000 0.20015 0.00000 45 3 Ag 1S 0.00010 -0.00012 -0.00001 0.00091 -0.00089 46 2S -0.00019 0.00304 -0.02104 -0.03966 -0.00272 47 3S -0.01034 0.01823 -0.02110 -0.03533 -0.00536 48 4PX 0.00016 -0.00153 0.01477 0.00249 0.00069 49 4PY -0.00145 0.00189 -0.00171 -0.01705 -0.00130 50 4PZ 0.00422 -0.00731 -0.00090 -0.00126 -0.00026 51 5PX -0.00090 0.00574 -0.02105 -0.01066 -0.00238 52 5PY 0.00459 -0.00604 0.00910 0.02986 0.00425 53 5PZ -0.00949 0.01702 0.00182 0.00309 0.00081 54 6PX -0.00299 0.00049 0.00699 0.01468 -0.00023 55 6PY 0.00077 -0.00400 0.00499 0.00667 0.00121 56 6PZ 0.00046 -0.00216 0.00049 -0.00115 -0.00015 57 7D 0 -0.00263 0.00444 -0.00397 -0.00794 -0.00056 58 7D+1 0.00118 -0.01611 -0.00439 0.00027 -0.00026 59 7D-1 -0.01580 0.01946 0.00004 0.00378 0.00036 60 7D+2 -0.00299 0.00121 0.02199 -0.02679 0.00052 61 7D-2 -0.00116 0.00438 -0.02675 -0.01020 0.00150 62 8D 0 -0.00011 0.00008 0.00033 0.00041 0.00036 63 8D+1 -0.00102 -0.00201 -0.00090 0.00067 0.00005 64 8D-1 -0.00215 0.00142 -0.00035 0.00036 -0.00009 65 8D+2 -0.00029 0.00033 0.00638 -0.00655 0.00028 66 8D-2 -0.00010 0.00041 -0.00630 -0.00139 0.00073 67 4 Ag 1S 0.00011 0.00014 -0.00018 -0.00087 -0.00083 68 2S -0.00076 -0.00332 -0.02212 0.03930 -0.00209 69 3S -0.01110 -0.01912 -0.01681 0.02836 -0.00453 70 4PX -0.00027 -0.00181 -0.01324 0.00358 -0.00068 71 4PY -0.00165 -0.00189 -0.00085 0.01614 -0.00104 72 4PZ -0.00409 -0.00654 0.00089 -0.00146 0.00027 73 5PX 0.00127 0.00630 0.01736 -0.01302 0.00227 74 5PY 0.00502 0.00623 0.00768 -0.02717 0.00380 75 5PZ 0.00918 0.01546 -0.00169 0.00332 -0.00087 76 6PX 0.00175 0.00022 -0.00394 0.01146 0.00061 77 6PY 0.00124 0.00410 0.00110 -0.00610 0.00082 78 6PZ -0.00027 -0.00221 -0.00057 -0.00125 0.00014 79 7D 0 -0.00306 -0.00480 -0.00387 0.00810 -0.00058 80 7D+1 0.00215 0.01572 -0.00456 0.00026 -0.00024 81 7D-1 0.01540 0.01732 0.00006 0.00432 -0.00036 82 7D+2 -0.00328 -0.00087 0.02158 0.02394 0.00060 83 7D-2 0.00165 0.00506 0.02317 -0.01300 -0.00162 84 8D 0 -0.00010 -0.00004 0.00023 -0.00024 0.00032 85 8D+1 -0.00098 0.00186 -0.00097 -0.00057 0.00007 86 8D-1 0.00209 0.00098 0.00040 0.00041 0.00012 87 8D+2 -0.00038 -0.00023 0.00629 0.00573 0.00032 88 8D-2 0.00014 0.00044 0.00523 -0.00182 -0.00075 89 5 Ag 1S 0.00000 0.00011 -0.00076 0.00000 -0.00087 90 2S -0.00002 0.00310 0.03947 0.00001 -0.00217 91 3S -0.00009 0.00283 0.03526 0.00002 -0.00372 92 4PX -0.00002 0.00005 0.01751 0.00001 -0.00132 93 4PY 0.00000 0.00001 0.00001 -0.01330 0.00000 94 4PZ -0.00836 0.00000 -0.00001 0.00050 0.00000 95 5PX 0.00006 -0.00081 -0.03483 -0.00001 0.00459 96 5PY 0.00213 -0.00001 -0.00001 0.01561 0.00000 97 5PZ 0.01958 0.00000 0.00003 -0.00042 -0.00001 98 6PX 0.00002 -0.00099 -0.00031 0.00001 0.00091 99 6PY -0.00227 0.00001 0.00001 -0.02170 0.00000 100 6PZ -0.00282 0.00000 0.00000 0.00192 0.00000 101 7D 0 -0.00004 -0.00012 0.00879 0.00000 -0.00084 102 7D+1 0.02863 0.00001 0.00003 -0.00100 0.00000 103 7D-1 0.00001 -0.00801 0.00001 -0.00002 -0.00009 104 7D+2 0.00004 -0.00012 -0.02647 -0.00002 -0.00153 105 7D-2 -0.00010 -0.00002 -0.00002 0.03545 0.00000 106 8D 0 0.00000 0.00002 -0.00043 0.00000 0.00032 107 8D+1 0.00231 0.00000 0.00000 -0.00039 0.00000 108 8D-1 0.00000 -0.00234 -0.00029 -0.00001 0.00002 109 8D+2 0.00000 0.00009 -0.00500 0.00000 -0.00076 110 8D-2 -0.00043 -0.00001 0.00000 0.00911 0.00000 111 6 Ag 1S -0.00010 0.00014 -0.00018 0.00087 -0.00083 112 2S 0.00077 -0.00329 -0.02210 -0.03932 -0.00209 113 3S 0.01109 -0.01906 -0.01679 -0.02838 -0.00453 114 4PX 0.00027 -0.00180 -0.01323 -0.00360 -0.00068 115 4PY -0.00164 0.00187 0.00083 0.01614 0.00104 116 4PZ -0.00410 0.00654 -0.00088 -0.00145 -0.00027 117 5PX -0.00126 0.00628 0.01735 0.01305 0.00227 118 5PY 0.00501 -0.00619 -0.00765 -0.02717 -0.00380 119 5PZ 0.00919 -0.01547 0.00167 0.00329 0.00086 120 6PX -0.00177 0.00024 -0.00393 -0.01147 0.00061 121 6PY 0.00123 -0.00409 -0.00110 -0.00612 -0.00082 122 6PZ -0.00027 0.00221 0.00057 -0.00123 -0.00014 123 7D 0 0.00303 -0.00477 -0.00387 -0.00811 -0.00058 124 7D+1 0.00217 -0.01573 0.00453 0.00026 0.00024 125 7D-1 -0.01541 0.01732 0.00008 -0.00428 -0.00036 126 7D+2 0.00325 -0.00086 0.02162 -0.02392 0.00060 127 7D-2 0.00164 -0.00502 -0.02315 -0.01304 0.00162 128 8D 0 0.00010 -0.00004 0.00023 0.00025 0.00032 129 8D+1 -0.00098 -0.00186 0.00096 -0.00056 -0.00007 130 8D-1 -0.00209 0.00097 0.00040 -0.00041 0.00012 131 8D+2 0.00037 -0.00022 0.00630 -0.00573 0.00032 132 8D-2 0.00014 -0.00044 -0.00522 -0.00183 0.00075 133 7 Ag 1S -0.00010 -0.00012 -0.00001 -0.00091 -0.00089 134 2S 0.00017 0.00301 -0.02107 0.03965 -0.00272 135 3S 0.01031 0.01821 -0.02112 0.03533 -0.00537 136 4PX -0.00016 -0.00152 0.01477 -0.00248 0.00069 137 4PY -0.00144 -0.00188 0.00172 -0.01705 0.00130 138 4PZ 0.00422 0.00731 0.00090 -0.00125 0.00026 139 5PX 0.00091 0.00572 -0.02106 0.01065 -0.00238 140 5PY 0.00456 0.00602 -0.00912 0.02986 -0.00426 141 5PZ -0.00949 -0.01703 -0.00181 0.00307 -0.00081 142 6PX 0.00296 0.00052 0.00700 -0.01469 -0.00023 143 6PY 0.00078 0.00399 -0.00499 0.00668 -0.00121 144 6PZ 0.00046 0.00217 -0.00049 -0.00116 0.00015 145 7D 0 0.00262 0.00442 -0.00398 0.00794 -0.00056 146 7D+1 0.00117 0.01611 0.00437 0.00027 0.00026 147 7D-1 0.01580 0.01948 0.00004 -0.00376 0.00035 148 7D+2 0.00297 0.00121 0.02197 0.02681 0.00052 149 7D-2 -0.00115 -0.00436 0.02678 -0.01018 -0.00150 150 8D 0 0.00011 0.00007 0.00033 -0.00041 0.00037 151 8D+1 -0.00102 0.00201 0.00089 0.00066 -0.00005 152 8D-1 0.00215 0.00142 -0.00035 -0.00036 -0.00009 153 8D+2 0.00029 0.00032 0.00638 0.00655 0.00028 154 8D-2 -0.00010 -0.00041 0.00630 -0.00138 -0.00073 155 8 N 1S 0.00000 -0.00011 0.00173 0.00000 -0.00042 156 2S 0.00000 0.00030 -0.00310 0.00000 0.00083 157 3S 0.00000 0.00041 -0.00729 0.00000 0.00186 158 4PX 0.00000 0.00050 -0.00976 0.00000 0.00195 159 4PY 0.00010 0.00000 0.00000 0.00110 0.00000 160 4PZ 0.00062 0.00000 0.00000 0.00001 0.00000 161 5PX 0.00001 0.00006 -0.01066 0.00000 0.00103 162 5PY -0.00133 0.00000 0.00000 -0.00590 0.00000 163 5PZ -0.00159 0.00000 -0.00001 -0.00064 0.00000 164 9 C 1S 0.00003 0.00000 -0.00019 0.00068 0.00002 165 2S -0.00016 0.00007 0.00015 -0.00139 -0.00013 166 3S -0.00057 0.00017 -0.00209 -0.01057 -0.00061 167 4PX -0.00016 0.00007 0.00109 -0.00248 -0.00037 168 4PY -0.00051 -0.00025 0.00238 0.00026 -0.00010 169 4PZ 0.00275 0.00001 0.00030 -0.00039 -0.00005 170 5PX -0.00139 -0.00034 0.00640 0.00082 -0.00027 171 5PY -0.00060 -0.00011 -0.00044 -0.00158 -0.00051 172 5PZ 0.00252 0.00008 0.00005 -0.00032 -0.00007 173 10 C 1S -0.00001 0.00000 0.00020 -0.00031 -0.00012 174 2S 0.00007 0.00010 -0.00081 0.00064 0.00022 175 3S -0.00023 -0.00033 0.00342 0.00165 0.00027 176 4PX 0.00007 0.00005 -0.00159 0.00147 0.00042 177 4PY -0.00002 -0.00001 -0.00025 0.00002 0.00036 178 4PZ 0.00009 0.00005 -0.00006 0.00000 0.00001 179 5PX -0.00079 -0.00016 -0.00019 0.00441 0.00030 180 5PY 0.00048 -0.00016 -0.00157 0.00018 0.00076 181 5PZ -0.00082 -0.00009 -0.00025 0.00002 0.00008 182 11 C 1S 0.00000 -0.00001 0.00007 0.00000 -0.00015 183 2S 0.00000 0.00009 -0.00064 0.00000 0.00026 184 3S 0.00000 0.00019 0.00102 0.00000 -0.00076 185 4PX 0.00000 0.00006 -0.00014 0.00000 0.00038 186 4PY 0.00030 0.00000 0.00000 0.00074 0.00000 187 4PZ -0.00240 0.00000 0.00000 0.00043 0.00000 188 5PX 0.00000 -0.00008 0.00222 0.00000 -0.00031 189 5PY 0.00101 0.00001 0.00000 -0.00372 0.00000 190 5PZ -0.00078 0.00000 0.00000 -0.00025 0.00000 191 12 C 1S 0.00001 0.00000 0.00020 0.00031 -0.00012 192 2S -0.00007 0.00010 -0.00080 -0.00064 0.00022 193 3S 0.00022 -0.00033 0.00342 -0.00165 0.00027 194 4PX -0.00008 0.00005 -0.00159 -0.00147 0.00042 195 4PY -0.00002 0.00001 0.00025 0.00003 -0.00036 196 4PZ 0.00009 -0.00005 0.00006 0.00000 -0.00001 197 5PX 0.00078 -0.00015 -0.00019 -0.00441 0.00030 198 5PY 0.00047 0.00016 0.00157 0.00018 -0.00076 199 5PZ -0.00082 0.00010 0.00024 0.00001 -0.00008 200 13 C 1S -0.00003 0.00000 -0.00019 -0.00068 0.00002 201 2S 0.00016 0.00007 0.00015 0.00139 -0.00013 202 3S 0.00058 0.00016 -0.00209 0.01057 -0.00061 203 4PX 0.00016 0.00007 0.00108 0.00248 -0.00037 204 4PY -0.00051 0.00025 -0.00238 0.00026 0.00010 205 4PZ 0.00275 -0.00001 -0.00030 -0.00039 0.00005 206 5PX 0.00137 -0.00033 0.00639 -0.00081 -0.00026 207 5PY -0.00060 0.00011 0.00044 -0.00158 0.00051 208 5PZ 0.00252 -0.00008 -0.00003 -0.00032 0.00007 209 14 H 1S 0.00000 0.00000 -0.00023 0.00000 -0.00005 210 2S 0.00000 -0.00020 0.00119 0.00000 -0.00008 211 15 H 1S -0.00001 0.00002 0.00049 -0.00080 -0.00019 212 2S 0.00013 -0.00042 -0.00024 0.00062 -0.00013 213 16 H 1S 0.00000 -0.00002 0.00059 -0.00011 -0.00020 214 2S -0.00009 -0.00027 -0.00028 0.00085 0.00021 215 17 H 1S 0.00000 -0.00002 0.00059 0.00011 -0.00020 216 2S 0.00009 -0.00027 -0.00028 -0.00086 0.00021 217 18 H 1S 0.00001 0.00002 0.00049 0.00080 -0.00019 218 2S -0.00013 -0.00042 -0.00024 -0.00063 -0.00013 41 42 43 44 45 41 8D+1 0.05674 42 8D-1 0.00000 0.05654 43 8D+2 0.00000 -0.00001 0.05510 44 8D-2 0.00003 0.00000 0.00000 0.05517 45 3 Ag 1S -0.00020 0.00023 -0.00125 -0.00211 0.98777 46 2S -0.00004 0.00086 -0.00550 -0.01080 -0.01204 47 3S -0.00298 0.00524 -0.00566 -0.00961 0.00098 48 4PX -0.00005 -0.00031 0.00288 -0.00011 -0.00004 49 4PY -0.00028 0.00034 0.00035 -0.00273 0.00111 50 4PZ 0.00095 -0.00159 -0.00013 -0.00015 0.00010 51 5PX -0.00022 0.00163 -0.00560 -0.00288 -0.00270 52 5PY 0.00127 -0.00166 0.00247 0.00803 0.00843 53 5PZ -0.00263 0.00470 0.00049 0.00084 0.00096 54 6PX -0.00095 0.00008 0.00174 0.00421 0.00016 55 6PY 0.00019 -0.00119 0.00122 0.00178 -0.00156 56 6PZ 0.00021 -0.00067 0.00015 -0.00034 -0.00043 57 7D 0 -0.00010 0.00030 0.00053 0.00018 -0.00153 58 7D+1 -0.00107 -0.00176 -0.00084 0.00051 -0.00017 59 7D-1 -0.00163 0.00066 -0.00045 0.00020 0.00007 60 7D+2 -0.00030 0.00034 0.00698 -0.00532 0.00068 61 7D-2 0.00000 0.00054 -0.00499 0.00022 0.00066 62 8D 0 0.00014 -0.00024 0.00052 0.00075 0.00254 63 8D+1 -0.00066 0.00021 -0.00014 0.00030 0.00031 64 8D-1 0.00019 -0.00093 -0.00022 -0.00013 -0.00040 65 8D+2 0.00007 0.00010 0.00199 -0.00123 0.00091 66 8D-2 0.00006 -0.00007 -0.00106 0.00044 0.00032 67 4 Ag 1S -0.00023 -0.00025 -0.00115 0.00195 0.00029 68 2S -0.00019 -0.00088 -0.00616 0.01074 0.00075 69 3S -0.00321 -0.00546 -0.00446 0.00769 -0.00376 70 4PX 0.00005 -0.00037 -0.00256 0.00004 0.00057 71 4PY -0.00030 -0.00031 0.00043 0.00246 0.00002 72 4PZ -0.00094 -0.00144 0.00013 -0.00019 -0.00006 73 5PX 0.00032 0.00177 0.00450 -0.00354 -0.00350 74 5PY 0.00140 0.00171 0.00213 -0.00728 0.00184 75 5PZ 0.00256 0.00429 -0.00045 0.00091 0.00019 76 6PX 0.00051 0.00001 -0.00132 0.00332 0.00237 77 6PY 0.00037 0.00121 0.00038 -0.00163 0.00030 78 6PZ -0.00014 -0.00068 -0.00014 -0.00037 0.00006 79 7D 0 -0.00011 -0.00029 0.00046 -0.00006 0.00015 80 7D+1 -0.00107 0.00169 -0.00089 -0.00042 -0.00011 81 7D-1 0.00150 0.00030 0.00050 0.00021 0.00022 82 7D+2 -0.00040 -0.00014 0.00673 0.00473 -0.00029 83 7D-2 0.00001 0.00056 0.00436 0.00027 -0.00143 84 8D 0 0.00018 0.00028 0.00047 -0.00067 -0.00077 85 8D+1 -0.00073 -0.00024 -0.00017 -0.00029 -0.00050 86 8D-1 -0.00021 -0.00099 0.00024 -0.00015 0.00012 87 8D+2 0.00004 -0.00004 0.00193 0.00106 0.00196 88 8D-2 -0.00008 -0.00011 0.00087 0.00055 -0.00026 89 5 Ag 1S 0.00000 -0.00010 0.00232 0.00000 0.00124 90 2S 0.00000 0.00092 0.01038 0.00000 -0.00034 91 3S -0.00003 0.00071 0.00942 0.00000 0.00113 92 4PX 0.00000 0.00007 0.00218 0.00000 -0.00037 93 4PY 0.00003 0.00000 0.00000 -0.00304 -0.00008 94 4PZ -0.00186 0.00000 0.00000 0.00013 0.00002 95 5PX 0.00002 -0.00025 -0.00937 0.00000 -0.00126 96 5PY 0.00062 0.00000 0.00000 0.00414 0.00172 97 5PZ 0.00543 0.00000 0.00001 -0.00008 -0.00029 98 6PX 0.00001 -0.00026 0.00009 0.00000 -0.00065 99 6PY -0.00069 0.00000 0.00000 -0.00617 -0.00117 100 6PZ -0.00085 0.00000 0.00000 0.00053 0.00001 101 7D 0 0.00000 0.00014 -0.00011 0.00000 -0.00037 102 7D+1 0.00186 0.00000 0.00000 -0.00051 0.00004 103 7D-1 0.00000 -0.00211 0.00006 -0.00001 -0.00011 104 7D+2 0.00000 -0.00037 -0.00276 0.00000 -0.00017 105 7D-2 -0.00047 -0.00001 0.00000 0.01014 0.00099 106 8D 0 0.00000 0.00005 -0.00078 0.00000 -0.00042 107 8D+1 -0.00108 0.00000 0.00000 -0.00017 0.00012 108 8D-1 0.00000 -0.00060 -0.00006 0.00000 -0.00006 109 8D+2 0.00000 -0.00007 -0.00014 0.00000 0.00024 110 8D-2 -0.00025 0.00000 0.00000 0.00259 -0.00008 111 6 Ag 1S 0.00023 -0.00025 -0.00115 -0.00195 0.00119 112 2S 0.00019 -0.00087 -0.00616 -0.01075 -0.00129 113 3S 0.00320 -0.00545 -0.00446 -0.00769 0.00244 114 4PX -0.00005 -0.00037 -0.00256 -0.00004 -0.00012 115 4PY -0.00030 0.00031 -0.00043 0.00246 0.00017 116 4PZ -0.00094 0.00144 -0.00013 -0.00019 -0.00003 117 5PX -0.00031 0.00176 0.00450 0.00354 -0.00050 118 5PY 0.00139 -0.00170 -0.00212 -0.00729 0.00114 119 5PZ 0.00256 -0.00429 0.00044 0.00090 -0.00005 120 6PX -0.00052 0.00001 -0.00132 -0.00333 -0.00048 121 6PY 0.00036 -0.00121 -0.00038 -0.00163 0.00044 122 6PZ -0.00014 0.00068 0.00014 -0.00036 -0.00009 123 7D 0 0.00011 -0.00029 0.00046 0.00006 -0.00110 124 7D+1 -0.00107 -0.00169 0.00089 -0.00042 0.00004 125 7D-1 -0.00150 0.00030 0.00050 -0.00021 0.00008 126 7D+2 0.00039 -0.00013 0.00673 -0.00473 0.00010 127 7D-2 0.00001 -0.00056 -0.00436 0.00026 0.00001 128 8D 0 -0.00018 0.00028 0.00047 0.00068 -0.00031 129 8D+1 -0.00073 0.00024 0.00017 -0.00029 0.00001 130 8D-1 0.00021 -0.00099 0.00024 0.00015 0.00009 131 8D+2 -0.00005 -0.00004 0.00193 -0.00106 0.00013 132 8D-2 -0.00008 0.00011 -0.00087 0.00055 0.00018 133 7 Ag 1S 0.00020 0.00023 -0.00125 0.00211 0.00164 134 2S 0.00003 0.00085 -0.00551 0.01080 -0.00021 135 3S 0.00298 0.00524 -0.00567 0.00961 0.00482 136 4PX 0.00005 -0.00031 0.00289 0.00011 0.00016 137 4PY -0.00027 -0.00034 -0.00035 -0.00273 0.00038 138 4PZ 0.00095 0.00159 0.00013 -0.00015 0.00003 139 5PX 0.00023 0.00162 -0.00560 0.00288 -0.00080 140 5PY 0.00127 0.00166 -0.00247 0.00803 0.00299 141 5PZ -0.00263 -0.00470 -0.00048 0.00084 0.00010 142 6PX 0.00094 0.00008 0.00175 -0.00421 0.00102 143 6PY 0.00019 0.00118 -0.00122 0.00178 0.00053 144 6PZ 0.00021 0.00067 -0.00015 -0.00035 0.00012 145 7D 0 0.00010 0.00030 0.00053 -0.00018 -0.00051 146 7D+1 -0.00107 0.00176 0.00083 0.00050 0.00043 147 7D-1 0.00163 0.00066 -0.00045 -0.00020 0.00006 148 7D+2 0.00030 0.00033 0.00698 0.00533 0.00097 149 7D-2 0.00000 -0.00054 0.00499 0.00022 0.00004 150 8D 0 -0.00014 -0.00024 0.00052 -0.00075 -0.00065 151 8D+1 -0.00066 -0.00021 0.00014 0.00030 0.00008 152 8D-1 -0.00019 -0.00093 -0.00022 0.00013 0.00012 153 8D+2 -0.00007 0.00010 0.00199 0.00123 -0.00025 154 8D-2 0.00006 0.00007 0.00106 0.00044 0.00002 155 8 N 1S 0.00000 0.00001 0.00098 0.00000 -0.00004 156 2S 0.00000 -0.00001 -0.00224 0.00000 -0.00017 157 3S 0.00000 0.00000 -0.00371 0.00000 0.00037 158 4PX 0.00000 -0.00007 -0.00551 0.00000 -0.00034 159 4PY -0.00008 0.00000 0.00000 0.00035 -0.00022 160 4PZ 0.00014 0.00000 0.00000 0.00006 -0.00003 161 5PX 0.00000 -0.00010 -0.00450 0.00000 0.00097 162 5PY -0.00037 0.00000 0.00000 -0.00163 0.00248 163 5PZ -0.00038 0.00000 0.00000 -0.00016 0.00036 164 9 C 1S 0.00000 -0.00002 -0.00009 0.00015 -0.00018 165 2S -0.00002 0.00005 0.00022 -0.00043 0.00033 166 3S -0.00009 0.00007 -0.00018 -0.00296 0.00028 167 4PX 0.00000 0.00001 0.00097 -0.00029 0.00015 168 4PY -0.00004 -0.00003 0.00089 -0.00024 0.00009 169 4PZ 0.00055 0.00000 0.00014 -0.00012 -0.00002 170 5PX -0.00041 -0.00010 0.00161 0.00024 0.00350 171 5PY -0.00014 -0.00004 -0.00027 -0.00050 0.00207 172 5PZ 0.00063 0.00002 0.00001 -0.00008 0.00020 173 10 C 1S 0.00000 0.00000 0.00033 -0.00001 0.00007 174 2S 0.00000 0.00002 -0.00066 0.00009 -0.00024 175 3S -0.00009 -0.00012 0.00019 0.00027 0.00133 176 4PX 0.00001 0.00001 -0.00127 0.00005 -0.00006 177 4PY -0.00002 -0.00001 -0.00048 -0.00011 0.00022 178 4PZ 0.00000 0.00000 -0.00004 -0.00003 -0.00002 179 5PX -0.00026 -0.00007 -0.00047 0.00127 0.00212 180 5PY 0.00014 -0.00003 -0.00031 0.00004 -0.00176 181 5PZ -0.00027 -0.00004 -0.00004 0.00000 -0.00024 182 11 C 1S 0.00000 0.00000 0.00022 0.00000 0.00006 183 2S 0.00000 0.00002 -0.00036 0.00000 -0.00013 184 3S 0.00000 0.00002 -0.00007 0.00000 0.00031 185 4PX 0.00000 -0.00001 -0.00061 0.00000 -0.00001 186 4PY 0.00009 0.00000 0.00000 0.00009 -0.00020 187 4PZ -0.00053 0.00000 0.00000 0.00008 -0.00005 188 5PX 0.00000 -0.00001 0.00077 0.00000 -0.00022 189 5PY 0.00030 0.00000 0.00000 -0.00120 -0.00186 190 5PZ -0.00010 0.00000 0.00000 -0.00010 -0.00025 191 12 C 1S 0.00000 0.00000 0.00033 0.00001 -0.00011 192 2S 0.00000 0.00002 -0.00066 -0.00009 0.00021 193 3S 0.00008 -0.00012 0.00019 -0.00027 -0.00166 194 4PX -0.00001 0.00001 -0.00127 -0.00005 0.00029 195 4PY -0.00002 0.00001 0.00048 -0.00011 0.00017 196 4PZ 0.00000 0.00000 0.00004 -0.00003 0.00006 197 5PX 0.00025 -0.00007 -0.00047 -0.00127 -0.00171 198 5PY 0.00014 0.00003 0.00031 0.00004 -0.00143 199 5PZ -0.00027 0.00004 0.00004 0.00000 -0.00019 200 13 C 1S 0.00000 -0.00002 -0.00009 -0.00015 0.00003 201 2S 0.00002 0.00005 0.00022 0.00043 -0.00007 202 3S 0.00010 0.00007 -0.00018 0.00296 0.00012 203 4PX 0.00000 0.00001 0.00097 0.00029 -0.00040 204 4PY -0.00004 0.00003 -0.00089 -0.00024 -0.00013 205 4PZ 0.00055 0.00000 -0.00014 -0.00012 0.00004 206 5PX 0.00040 -0.00010 0.00161 -0.00024 -0.00376 207 5PY -0.00014 0.00004 0.00027 -0.00050 0.00124 208 5PZ 0.00063 -0.00002 0.00000 -0.00008 0.00019 209 14 H 1S 0.00000 0.00001 0.00004 0.00000 -0.00001 210 2S 0.00000 -0.00004 0.00046 0.00000 -0.00015 211 15 H 1S -0.00002 0.00002 0.00050 -0.00001 0.00009 212 2S 0.00001 -0.00010 0.00039 0.00033 0.00009 213 16 H 1S 0.00001 0.00000 0.00043 0.00006 -0.00012 214 2S -0.00002 -0.00006 0.00033 0.00034 -0.00044 215 17 H 1S -0.00001 0.00000 0.00043 -0.00006 0.00007 216 2S 0.00002 -0.00006 0.00033 -0.00034 0.00038 217 18 H 1S 0.00002 0.00002 0.00050 0.00001 0.00001 218 2S -0.00001 -0.00010 0.00039 -0.00033 0.00001 46 47 48 49 50 46 2S 0.18474 47 3S 0.04914 0.04167 48 4PX -0.01027 -0.00538 1.00047 49 4PY 0.01891 0.01221 -0.00011 1.00055 50 4PZ 0.00297 0.00133 -0.00022 0.00023 0.99820 51 5PX 0.01397 0.00664 -0.00322 -0.00055 0.00062 52 5PY -0.01295 -0.01178 -0.00146 -0.00251 -0.00044 53 5PZ -0.00364 -0.00179 0.00065 -0.00063 0.00510 54 6PX -0.00510 0.00042 0.00301 -0.00025 -0.00049 55 6PY 0.00357 -0.00540 0.00214 -0.00130 -0.00019 56 6PZ 0.00271 -0.00024 -0.00042 0.00013 -0.00152 57 7D 0 0.02558 0.09422 -0.00032 0.00002 0.00017 58 7D+1 0.00480 0.01452 0.00027 0.00022 -0.00040 59 7D-1 -0.00423 -0.01565 0.00015 0.00017 -0.00022 60 7D+2 0.00287 0.00821 0.00001 -0.00014 0.00008 61 7D-2 0.00385 -0.01477 0.00030 -0.00121 0.00007 62 8D 0 0.00470 0.02449 0.00035 -0.00076 -0.00021 63 8D+1 0.00107 0.00391 0.00031 0.00003 0.00001 64 8D-1 -0.00091 -0.00430 0.00004 0.00017 -0.00085 65 8D+2 0.00056 0.00234 -0.00076 -0.00003 0.00007 66 8D-2 0.00097 -0.00417 0.00016 -0.00006 0.00002 67 4 Ag 1S 0.00066 -0.00444 -0.00054 0.00004 0.00005 68 2S 0.09780 0.01492 -0.01515 0.00245 0.00164 69 3S 0.02184 -0.00856 -0.00201 0.00213 0.00017 70 4PX 0.01802 0.00266 0.00049 0.00161 0.00007 71 4PY 0.00125 0.00082 -0.00138 -0.00054 0.00009 72 4PZ -0.00176 -0.00003 0.00006 -0.00010 -0.00018 73 5PX -0.02989 -0.00328 -0.00245 -0.00245 -0.00007 74 5PY 0.00678 0.00192 0.00228 0.00032 -0.00006 75 5PZ 0.00230 -0.00044 -0.00002 0.00022 -0.00022 76 6PX -0.00143 0.00306 0.00251 0.00075 -0.00020 77 6PY 0.00319 0.00162 -0.00244 -0.00055 0.00019 78 6PZ -0.00224 -0.00106 0.00004 -0.00017 0.00050 79 7D 0 -0.00605 -0.03625 0.00717 0.00016 -0.00258 80 7D+1 -0.00474 -0.01443 0.00505 0.00048 0.00677 81 7D-1 0.00115 -0.00521 -0.00045 -0.00132 -0.00010 82 7D+2 0.01640 0.05419 -0.01655 -0.00257 0.00281 83 7D-2 -0.01531 -0.02510 -0.00037 0.00807 -0.00007 84 8D 0 -0.00245 -0.00969 0.00121 0.00008 -0.00054 85 8D+1 -0.00110 -0.00387 0.00084 0.00013 0.00166 86 8D-1 0.00021 -0.00147 -0.00003 -0.00033 0.00003 87 8D+2 0.00327 0.01455 -0.00241 -0.00070 0.00046 88 8D-2 -0.00561 -0.00706 -0.00004 0.00172 -0.00004 89 5 Ag 1S -0.00111 0.00114 0.00017 -0.00045 -0.00002 90 2S -0.03391 -0.00766 -0.00964 -0.00585 0.00010 91 3S -0.00765 0.00181 0.00232 -0.00285 -0.00024 92 4PX 0.00181 -0.00254 -0.00054 0.00050 0.00005 93 4PY -0.01217 0.00045 0.00120 0.00026 -0.00019 94 4PZ 0.00072 0.00025 -0.00009 -0.00002 -0.00008 95 5PX -0.00548 0.00030 -0.00160 -0.00058 0.00003 96 5PY 0.02203 0.00615 -0.00099 -0.00056 0.00038 97 5PZ -0.00140 -0.00078 0.00006 0.00010 0.00027 98 6PX -0.00480 -0.00336 -0.00118 -0.00062 -0.00002 99 6PY 0.00556 0.00240 -0.00317 -0.00023 0.00043 100 6PZ 0.00118 0.00078 0.00035 0.00021 -0.00005 101 7D 0 0.00378 0.01511 -0.00023 0.00022 0.00021 102 7D+1 -0.00119 0.01620 0.00009 -0.00007 0.00060 103 7D-1 0.00037 -0.00413 -0.00051 -0.00032 -0.00032 104 7D+2 -0.00370 0.00693 -0.00230 -0.00149 0.00020 105 7D-2 0.01975 0.00937 0.00035 -0.00173 0.00001 106 8D 0 0.00223 0.00441 -0.00027 0.00031 0.00006 107 8D+1 -0.00048 0.00458 0.00009 -0.00004 0.00007 108 8D-1 0.00016 -0.00123 -0.00011 -0.00004 -0.00001 109 8D+2 -0.00198 0.00148 -0.00032 -0.00055 0.00000 110 8D-2 0.00734 0.00315 -0.00046 -0.00037 0.00006 111 6 Ag 1S -0.00143 0.00293 0.00016 -0.00020 -0.00003 112 2S -0.08091 -0.01419 0.00074 0.00004 -0.00067 113 3S -0.01224 -0.00080 0.00052 -0.00080 0.00082 114 4PX 0.00098 0.00071 0.00062 0.00126 0.00005 115 4PY 0.00089 0.00129 0.00098 -0.00034 -0.00009 116 4PZ -0.00066 0.00084 -0.00004 0.00010 -0.00011 117 5PX -0.00331 -0.00187 -0.00094 -0.00245 -0.00029 118 5PY 0.00477 0.00200 -0.00193 0.00067 0.00050 119 5PZ 0.00080 -0.00104 0.00015 -0.00022 0.00028 120 6PX -0.00386 0.00028 -0.00211 -0.00045 0.00021 121 6PY 0.00507 0.00202 -0.00118 0.00001 0.00042 122 6PZ -0.00158 -0.00015 -0.00013 -0.00001 0.00002 123 7D 0 0.00091 0.01523 -0.00082 0.00139 0.00032 124 7D+1 -0.00050 0.00808 -0.00012 -0.00058 0.00039 125 7D-1 0.00139 -0.00631 -0.00040 0.00034 -0.00060 126 7D+2 0.00567 -0.00614 -0.00182 -0.00037 0.00024 127 7D-2 0.01850 -0.00339 -0.00031 0.00248 0.00043 128 8D 0 0.00170 0.00455 -0.00014 0.00014 0.00000 129 8D+1 -0.00031 0.00251 -0.00012 -0.00012 0.00003 130 8D-1 0.00068 -0.00195 -0.00004 -0.00004 -0.00004 131 8D+2 0.00237 -0.00166 -0.00057 -0.00035 0.00002 132 8D-2 0.00534 -0.00100 0.00031 0.00036 0.00000 133 7 Ag 1S -0.00021 0.00482 0.00016 -0.00038 -0.00003 134 2S -0.01537 -0.00056 0.00849 0.00809 -0.00033 135 3S -0.00056 0.00308 0.00125 -0.00314 -0.00057 136 4PX 0.00849 0.00125 0.00059 0.00023 0.00008 137 4PY -0.00808 0.00314 -0.00023 -0.00120 -0.00009 138 4PZ 0.00032 0.00056 -0.00008 -0.00009 -0.00011 139 5PX -0.01707 -0.00571 -0.00067 -0.00085 -0.00026 140 5PY 0.01620 0.00341 -0.00083 -0.00081 0.00007 141 5PZ -0.00079 -0.00051 0.00009 -0.00010 0.00032 142 6PX -0.00663 0.00101 -0.00215 -0.00079 0.00027 143 6PY 0.00739 0.00234 0.00009 -0.00033 -0.00016 144 6PZ 0.00062 0.00065 -0.00029 -0.00010 0.00001 145 7D 0 0.00401 0.01168 0.00007 0.00040 -0.00009 146 7D+1 0.00311 -0.01586 0.00013 -0.00009 0.00003 147 7D-1 -0.00133 -0.00359 0.00007 0.00020 -0.00082 148 7D+2 0.02080 0.00656 -0.00055 -0.00184 0.00000 149 7D-2 0.00448 0.00416 0.00309 0.00055 -0.00003 150 8D 0 0.00210 0.00337 -0.00009 0.00041 0.00003 151 8D+1 0.00080 -0.00465 0.00005 -0.00001 -0.00003 152 8D-1 -0.00064 -0.00105 0.00004 -0.00005 -0.00010 153 8D+2 0.00741 0.00231 -0.00004 0.00006 0.00003 154 8D-2 0.00125 0.00108 0.00087 0.00015 -0.00002 155 8 N 1S 0.00442 0.00041 -0.00038 0.00054 0.00005 156 2S -0.01014 0.00000 0.00111 -0.00112 -0.00011 157 3S -0.01882 -0.00119 0.00006 -0.00288 -0.00022 158 4PX -0.02040 0.00369 0.00273 -0.00179 -0.00018 159 4PY -0.00018 0.00419 -0.00013 0.00041 0.00008 160 4PZ -0.00007 -0.00124 -0.00008 0.00004 -0.00040 161 5PX -0.02019 -0.00062 0.00109 -0.00222 -0.00020 162 5PY 0.00276 -0.00049 -0.00077 -0.00173 -0.00011 163 5PZ 0.00030 -0.00087 -0.00014 -0.00025 -0.00004 164 9 C 1S -0.00077 0.00237 0.00031 0.00019 0.00000 165 2S 0.00117 -0.00521 -0.00078 -0.00049 -0.00001 166 3S 0.00176 -0.00653 -0.00161 -0.00205 0.00002 167 4PX 0.00109 0.01140 -0.00116 -0.00098 -0.00001 168 4PY 0.00542 -0.01071 0.00034 0.00068 0.00005 169 4PZ 0.00102 -0.00126 -0.00002 0.00006 -0.00031 170 5PX 0.00520 0.00195 -0.00051 -0.00093 -0.00014 171 5PY -0.00333 -0.00084 0.00018 -0.00052 -0.00009 172 5PZ -0.00011 0.00017 0.00001 -0.00006 -0.00004 173 10 C 1S 0.00091 0.00164 -0.00018 -0.00002 0.00001 174 2S -0.00232 -0.00229 0.00042 -0.00003 -0.00002 175 3S -0.00226 -0.00195 0.00106 0.00006 -0.00011 176 4PX -0.00374 -0.01167 0.00111 0.00023 -0.00003 177 4PY -0.00015 -0.00807 0.00003 0.00001 -0.00001 178 4PZ -0.00005 -0.00029 0.00002 -0.00001 0.00007 179 5PX -0.00326 0.00179 0.00004 -0.00088 -0.00014 180 5PY 0.00172 -0.00092 0.00029 0.00106 0.00010 181 5PZ 0.00022 0.00019 0.00003 0.00012 -0.00003 182 11 C 1S 0.00069 0.00025 -0.00001 0.00010 0.00001 183 2S -0.00151 -0.00013 0.00000 -0.00025 -0.00002 184 3S -0.00732 -0.00069 0.00000 -0.00104 -0.00006 185 4PX -0.00143 -0.00013 0.00002 -0.00031 -0.00002 186 4PY -0.00081 0.00013 0.00031 0.00002 -0.00006 187 4PZ -0.00044 0.00023 0.00012 0.00002 0.00029 188 5PX 0.00215 0.00001 -0.00015 0.00046 0.00005 189 5PY -0.00154 -0.00388 0.00066 0.00079 0.00007 190 5PZ -0.00046 -0.00047 0.00013 0.00011 0.00012 191 12 C 1S 0.00017 0.00047 -0.00003 0.00007 0.00000 192 2S -0.00098 0.00026 -0.00002 -0.00022 -0.00001 193 3S 0.00042 0.00400 0.00150 0.00002 0.00001 194 4PX -0.00128 0.00434 0.00035 -0.00023 0.00000 195 4PY -0.00003 -0.00527 -0.00017 0.00002 0.00000 196 4PZ 0.00016 -0.00142 -0.00002 0.00002 0.00009 197 5PX -0.00289 -0.00183 0.00103 0.00018 0.00004 198 5PY -0.00177 -0.00083 0.00050 0.00062 0.00006 199 5PZ -0.00004 -0.00018 0.00008 0.00009 0.00017 200 13 C 1S 0.00082 0.00103 0.00000 -0.00002 0.00001 201 2S -0.00203 -0.00061 0.00001 -0.00002 -0.00003 202 3S -0.01278 0.00056 -0.00037 0.00062 -0.00006 203 4PX -0.00285 -0.00472 0.00001 -0.00011 -0.00005 204 4PY -0.00912 -0.00828 0.00086 -0.00127 -0.00010 205 4PZ -0.00081 -0.00270 0.00002 -0.00018 -0.00035 206 5PX -0.00189 0.00056 0.00213 0.00164 0.00010 207 5PY -0.00486 -0.00143 -0.00053 -0.00092 -0.00008 208 5PZ -0.00047 -0.00090 -0.00014 -0.00012 -0.00032 209 14 H 1S 0.00015 -0.00038 0.00009 0.00010 0.00001 210 2S 0.00262 -0.00027 0.00019 0.00063 0.00004 211 15 H 1S 0.00143 0.00573 -0.00072 -0.00015 0.00002 212 2S 0.00140 0.00557 -0.00006 0.00078 0.00005 213 16 H 1S 0.00123 0.00519 -0.00013 0.00007 0.00001 214 2S 0.00305 0.00484 -0.00014 0.00053 0.00004 215 17 H 1S 0.00142 -0.00297 -0.00024 0.00018 0.00002 216 2S 0.00324 -0.00269 -0.00037 0.00026 0.00002 217 18 H 1S 0.00003 -0.00456 0.00006 -0.00002 -0.00002 218 2S 0.01038 -0.00281 0.00004 0.00057 0.00008 51 52 53 54 55 51 5PX 0.01128 52 5PY 0.00198 0.00879 53 5PZ -0.00060 0.00039 0.00202 54 6PX 0.00236 0.00230 0.00058 0.01308 55 6PY 0.00100 0.00269 0.00033 0.00415 0.00444 56 6PZ 0.00015 0.00000 0.00026 -0.00066 0.00005 57 7D 0 0.01110 -0.02509 -0.00300 0.00994 -0.03083 58 7D+1 0.00595 -0.00068 0.00046 0.02669 0.01077 59 7D-1 -0.00127 0.00379 0.00652 0.00733 0.00967 60 7D+2 -0.01764 -0.02439 0.00094 -0.03110 -0.02322 61 7D-2 0.02610 0.00426 0.00028 0.02823 0.00718 62 8D 0 0.00266 -0.00648 -0.00081 0.00275 -0.00848 63 8D+1 0.00158 -0.00016 0.00031 0.00766 0.00313 64 8D-1 -0.00035 0.00100 0.00155 0.00203 0.00274 65 8D+2 -0.00473 -0.00661 0.00026 -0.00837 -0.00639 66 8D-2 0.00709 0.00129 0.00007 0.00786 0.00194 67 4 Ag 1S 0.00340 0.00180 -0.00019 -0.00189 0.00068 68 2S 0.02398 0.00562 -0.00211 0.00385 0.00496 69 3S 0.00135 0.00030 0.00036 -0.00244 0.00223 70 4PX -0.00265 -0.00219 0.00000 0.00136 0.00197 71 4PY 0.00200 0.00037 -0.00020 -0.00065 -0.00067 72 4PZ -0.00003 0.00002 -0.00021 -0.00018 -0.00017 73 5PX 0.00095 0.00182 0.00035 0.00437 0.00043 74 5PY -0.00173 -0.00019 -0.00001 -0.00098 0.00000 75 5PZ 0.00031 0.00002 0.00031 0.00012 0.00038 76 6PX 0.00312 0.00038 0.00006 0.00664 0.00252 77 6PY 0.00000 0.00029 -0.00037 -0.00399 -0.00208 78 6PZ -0.00080 -0.00009 -0.00037 -0.00079 -0.00033 79 7D 0 -0.02069 -0.00311 0.00714 -0.01414 0.00289 80 7D+1 -0.01523 -0.00211 -0.01849 -0.02365 -0.01175 81 7D-1 -0.00011 0.00270 0.00171 0.00911 0.00712 82 7D+2 0.04448 -0.00117 -0.00795 0.00297 0.00052 83 7D-2 -0.00399 -0.01211 0.00036 0.00118 0.01256 84 8D 0 -0.00580 -0.00100 0.00199 -0.00373 0.00074 85 8D+1 -0.00422 -0.00062 -0.00521 -0.00673 -0.00340 86 8D-1 -0.00006 0.00074 0.00045 0.00267 0.00206 87 8D+2 0.01199 -0.00040 -0.00218 0.00046 -0.00005 88 8D-2 -0.00114 -0.00326 0.00011 0.00025 0.00332 89 5 Ag 1S 0.00230 -0.00010 -0.00025 -0.00172 -0.00183 90 2S 0.01871 0.00808 -0.00027 0.01216 -0.00048 91 3S 0.00489 0.00386 -0.00054 0.00470 -0.00192 92 4PX -0.00035 0.00022 0.00013 0.00073 0.00037 93 4PY -0.00073 -0.00194 0.00012 -0.00289 -0.00300 94 4PZ 0.00018 0.00007 0.00027 0.00084 0.00037 95 5PX 0.00097 0.00028 -0.00006 0.00017 0.00066 96 5PY 0.00325 0.00281 -0.00062 0.00033 0.00032 97 5PZ -0.00038 -0.00017 -0.00054 -0.00118 -0.00045 98 6PX -0.00044 0.00057 0.00024 -0.00050 0.00021 99 6PY 0.00039 -0.00045 -0.00066 -0.00534 -0.00179 100 6PZ 0.00039 0.00001 0.00011 0.00089 0.00034 101 7D 0 0.00092 0.00105 -0.00023 -0.00137 -0.00434 102 7D+1 0.00239 -0.00280 0.00130 0.01212 0.00195 103 7D-1 -0.00087 0.00139 -0.00018 -0.00548 -0.00326 104 7D+2 0.00421 -0.00079 -0.00064 0.00576 0.00276 105 7D-2 0.00048 0.00418 0.00063 -0.00595 -0.00259 106 8D 0 0.00014 0.00003 -0.00004 -0.00058 -0.00115 107 8D+1 0.00063 -0.00082 0.00045 0.00354 0.00058 108 8D-1 -0.00032 0.00033 -0.00015 -0.00161 -0.00096 109 8D+2 0.00105 -0.00008 -0.00012 0.00172 0.00080 110 8D-2 0.00056 0.00116 0.00012 -0.00167 -0.00056 111 6 Ag 1S 0.00060 -0.00108 -0.00004 -0.00055 -0.00131 112 2S 0.00008 -0.00723 0.00086 0.00156 -0.00699 113 3S 0.00003 -0.00312 -0.00096 -0.00334 -0.00298 114 4PX -0.00108 -0.00247 -0.00015 -0.00306 -0.00182 115 4PY -0.00199 0.00091 0.00021 -0.00100 -0.00033 116 4PZ 0.00026 -0.00056 0.00028 -0.00023 -0.00043 117 5PX 0.00259 0.00406 0.00027 0.00278 0.00154 118 5PY 0.00344 -0.00046 -0.00053 0.00006 -0.00033 119 5PZ -0.00026 0.00059 -0.00049 0.00060 0.00067 120 6PX 0.00038 -0.00017 -0.00047 -0.00260 -0.00097 121 6PY 0.00037 -0.00042 -0.00061 -0.00139 -0.00043 122 6PZ -0.00012 -0.00018 0.00008 -0.00021 -0.00032 123 7D 0 0.00134 -0.00187 -0.00059 0.00793 -0.00310 124 7D+1 0.00220 -0.00033 -0.00073 -0.01509 -0.00742 125 7D-1 -0.00008 0.00116 0.00086 -0.00385 0.00178 126 7D+2 0.00148 0.00204 -0.00018 0.00404 0.00242 127 7D-2 -0.00172 -0.00026 -0.00056 0.00239 -0.00041 128 8D 0 0.00044 -0.00039 -0.00013 0.00228 -0.00073 129 8D+1 0.00071 -0.00015 -0.00013 -0.00429 -0.00217 130 8D-1 -0.00006 0.00043 0.00012 -0.00108 0.00059 131 8D+2 0.00055 0.00069 -0.00006 0.00128 0.00079 132 8D-2 -0.00071 -0.00013 -0.00011 0.00059 -0.00013 133 7 Ag 1S -0.00080 -0.00299 -0.00010 0.00102 -0.00053 134 2S -0.01706 -0.01620 0.00080 -0.00663 -0.00739 135 3S -0.00571 -0.00341 0.00051 0.00102 -0.00234 136 4PX -0.00068 0.00083 -0.00009 -0.00215 -0.00009 137 4PY 0.00086 -0.00080 -0.00010 0.00079 -0.00033 138 4PZ 0.00026 0.00007 0.00032 -0.00027 -0.00016 139 5PX 0.00158 0.00052 0.00037 0.00001 -0.00067 140 5PY -0.00052 0.00017 -0.00003 0.00040 0.00015 141 5PZ -0.00037 -0.00003 -0.00062 0.00067 0.00024 142 6PX 0.00000 -0.00040 -0.00067 -0.00274 -0.00156 143 6PY 0.00067 0.00015 0.00024 0.00156 0.00051 144 6PZ 0.00020 0.00008 0.00003 -0.00007 0.00000 145 7D 0 -0.00149 0.00122 -0.00016 0.00767 0.00010 146 7D+1 -0.00128 0.00207 0.00002 0.01096 0.00831 147 7D-1 -0.00051 -0.00044 -0.00153 -0.00018 0.00188 148 7D+2 -0.00002 0.00448 -0.00009 -0.00547 -0.00195 149 7D-2 -0.00050 -0.00066 0.00010 0.00284 0.00140 150 8D 0 -0.00010 0.00038 -0.00009 0.00214 0.00014 151 8D+1 -0.00044 0.00060 0.00006 0.00317 0.00240 152 8D-1 -0.00021 -0.00009 -0.00055 0.00003 0.00055 153 8D+2 0.00001 0.00096 -0.00005 -0.00177 -0.00051 154 8D-2 -0.00024 -0.00015 0.00004 0.00079 0.00045 155 8 N 1S 0.00008 -0.00054 -0.00005 -0.00455 -0.00146 156 2S -0.00004 0.00107 0.00006 0.00778 0.00186 157 3S 0.00062 0.00245 0.00013 0.01270 0.00332 158 4PX -0.00177 0.00095 -0.00012 0.01988 0.00480 159 4PY 0.00265 -0.00121 -0.00034 -0.02726 -0.00624 160 4PZ 0.00052 0.00027 0.00040 -0.00333 0.00014 161 5PX -0.00050 0.00201 0.00010 0.01246 0.00320 162 5PY 0.00029 0.00092 0.00004 0.00804 0.00274 163 5PZ 0.00011 0.00031 0.00012 0.00119 0.00080 164 9 C 1S -0.00034 -0.00040 -0.00005 -0.00242 -0.00123 165 2S 0.00109 0.00154 0.00013 0.00536 0.00229 166 3S 0.00242 0.00399 0.00013 0.01332 0.00484 167 4PX -0.00105 -0.00082 -0.00015 0.00393 -0.00111 168 4PY -0.00138 0.00139 0.00026 0.01228 0.00272 169 4PZ -0.00002 0.00026 0.00107 0.00245 0.00184 170 5PX -0.00045 -0.00071 -0.00002 0.00678 0.00202 171 5PY -0.00173 -0.00052 0.00009 0.00623 0.00149 172 5PZ -0.00016 -0.00007 0.00016 0.00116 0.00071 173 10 C 1S -0.00029 -0.00040 -0.00004 0.00141 0.00023 174 2S 0.00024 0.00050 0.00005 -0.00212 -0.00026 175 3S -0.00099 -0.00070 0.00003 0.00308 0.00080 176 4PX 0.00084 0.00129 0.00018 0.00415 0.00304 177 4PY 0.00060 0.00092 0.00006 0.00724 0.00365 178 4PZ 0.00008 -0.00003 0.00060 0.00175 0.00151 179 5PX -0.00040 -0.00049 0.00002 0.00111 0.00019 180 5PY 0.00049 -0.00011 -0.00009 -0.00441 -0.00111 181 5PZ 0.00007 -0.00007 0.00038 -0.00028 0.00022 182 11 C 1S -0.00024 -0.00009 -0.00001 0.00297 0.00133 183 2S 0.00026 0.00011 0.00001 -0.00479 -0.00224 184 3S 0.00082 0.00099 -0.00003 -0.00208 -0.00148 185 4PX 0.00067 0.00009 -0.00003 -0.00932 -0.00398 186 4PY 0.00043 -0.00013 0.00001 -0.01218 -0.00590 187 4PZ -0.00008 -0.00016 -0.00023 -0.00135 -0.00077 188 5PX 0.00026 -0.00014 -0.00001 -0.00107 -0.00025 189 5PY 0.00013 0.00045 0.00002 -0.00151 -0.00069 190 5PZ -0.00006 -0.00001 -0.00018 -0.00017 -0.00013 191 12 C 1S -0.00004 -0.00021 -0.00001 -0.00035 0.00001 192 2S -0.00007 0.00035 0.00002 0.00303 0.00050 193 3S -0.00097 -0.00002 -0.00008 0.00157 0.00010 194 4PX -0.00255 -0.00067 0.00003 0.01654 0.00767 195 4PY 0.00043 0.00127 0.00015 0.01612 0.00647 196 4PZ 0.00003 0.00027 -0.00045 0.00180 0.00012 197 5PX -0.00039 0.00068 -0.00002 0.00260 0.00083 198 5PY 0.00087 0.00050 -0.00005 -0.00233 -0.00070 199 5PZ 0.00010 0.00007 -0.00030 -0.00038 -0.00041 200 13 C 1S 0.00017 0.00015 -0.00004 0.00668 0.00179 201 2S -0.00035 -0.00067 0.00004 -0.01103 -0.00232 202 3S 0.00017 -0.00135 0.00004 -0.01551 -0.00459 203 4PX 0.00243 0.00055 -0.00005 -0.02393 -0.00915 204 4PY -0.00157 0.00236 0.00024 0.01298 0.00164 205 4PZ -0.00003 0.00071 0.00016 0.00136 -0.00015 206 5PX -0.00088 -0.00057 -0.00009 -0.00842 -0.00284 207 5PY -0.00082 0.00003 0.00012 0.00476 0.00112 208 5PZ -0.00003 0.00018 0.00027 0.00040 -0.00005 209 14 H 1S -0.00037 -0.00002 0.00003 0.00404 0.00177 210 2S -0.00051 -0.00034 0.00002 0.00459 0.00223 211 15 H 1S 0.00045 -0.00091 -0.00016 -0.00488 -0.00128 212 2S -0.00104 -0.00229 -0.00012 -0.00738 -0.00231 213 16 H 1S -0.00047 -0.00061 -0.00008 -0.00580 -0.00289 214 2S -0.00027 -0.00084 -0.00008 -0.00780 -0.00339 215 17 H 1S 0.00085 0.00064 0.00002 0.00328 0.00106 216 2S 0.00032 0.00013 0.00004 0.00296 0.00118 217 18 H 1S -0.00027 0.00048 0.00008 -0.00657 -0.00312 218 2S 0.00015 0.00020 -0.00001 -0.00451 -0.00209 56 57 58 59 60 56 6PZ 0.00089 57 7D 0 -0.00115 0.75385 58 7D+1 -0.01312 0.00005 0.75378 59 7D-1 0.01687 -0.00003 -0.00019 0.75349 60 7D+2 0.00140 -0.00038 0.00119 0.00071 0.74703 61 7D-2 0.00041 0.00041 -0.00041 0.00048 -0.00227 62 8D 0 -0.00033 0.20734 -0.00069 0.00058 -0.00013 63 8D+1 -0.00366 -0.00054 0.21122 0.00004 0.00096 64 8D-1 0.00472 0.00052 -0.00007 0.21157 0.00042 65 8D+2 0.00036 -0.00027 0.00093 0.00030 0.20719 66 8D-2 0.00012 0.00000 -0.00036 0.00005 -0.00087 67 4 Ag 1S -0.00013 0.00008 -0.00009 -0.00019 -0.00034 68 2S 0.00213 -0.00645 -0.00583 -0.00124 0.01935 69 3S 0.00114 -0.03747 -0.01614 0.00398 0.05932 70 4PX 0.00011 -0.00705 -0.00501 -0.00042 0.01740 71 4PY 0.00024 0.00020 0.00048 0.00129 -0.00317 72 4PZ 0.00049 0.00256 -0.00671 -0.00003 -0.00279 73 5PX -0.00089 0.01984 0.01508 -0.00001 -0.04632 74 5PY 0.00006 -0.00312 -0.00207 -0.00256 0.00032 75 5PZ -0.00037 -0.00716 0.01852 0.00146 0.00797 76 6PX -0.00053 0.00680 0.02067 0.00660 -0.00066 77 6PY 0.00031 0.00697 -0.01188 -0.00612 -0.00117 78 6PZ -0.00035 -0.00001 0.00451 -0.00256 0.00240 79 7D 0 0.00059 -0.00921 -0.00915 0.00018 0.00768 80 7D+1 -0.00497 -0.00918 0.02298 -0.00039 0.00906 81 7D-1 -0.00235 -0.00009 0.00008 -0.00594 -0.00079 82 7D+2 -0.00253 0.00763 0.00876 0.00050 -0.02609 83 7D-2 -0.00071 0.00144 0.00025 -0.00440 0.00022 84 8D 0 0.00009 -0.00029 -0.00024 0.00019 -0.00070 85 8D+1 -0.00130 -0.00035 0.00055 -0.00054 0.00031 86 8D-1 -0.00061 -0.00026 0.00049 -0.00065 -0.00045 87 8D+2 -0.00068 0.00033 0.00018 0.00037 -0.00282 88 8D-2 -0.00019 0.00133 -0.00026 -0.00046 0.00180 89 5 Ag 1S 0.00000 -0.00056 0.00001 0.00032 -0.00091 90 2S -0.00017 0.00309 0.00333 0.00182 -0.02023 91 3S 0.00017 0.01671 -0.01704 -0.00316 -0.01378 92 4PX 0.00016 0.00036 -0.00015 -0.00015 0.00170 93 4PY 0.00015 -0.00026 -0.00047 -0.00037 0.00194 94 4PZ -0.00001 0.00029 -0.00059 0.00041 -0.00016 95 5PX -0.00034 0.00031 0.00463 0.00025 -0.00233 96 5PY 0.00044 0.00158 -0.00159 0.00132 -0.00158 97 5PZ 0.00005 0.00019 -0.00113 0.00098 -0.00043 98 6PX 0.00005 -0.00305 0.00038 -0.00038 -0.00093 99 6PY 0.00040 -0.00586 -0.02016 -0.00522 -0.00901 100 6PZ 0.00024 -0.00091 -0.00265 0.00294 0.00020 101 7D 0 -0.00029 -0.00015 0.00016 0.00005 0.00202 102 7D+1 0.00323 -0.00047 0.00198 -0.00226 -0.00026 103 7D-1 -0.00231 0.00061 -0.00184 -0.00039 -0.00076 104 7D+2 -0.00012 0.00064 0.00106 0.00028 -0.00199 105 7D-2 0.00029 -0.00240 -0.00061 0.00081 0.00063 106 8D 0 -0.00007 0.00039 0.00046 -0.00004 0.00063 107 8D+1 0.00086 -0.00028 0.00151 -0.00121 0.00017 108 8D-1 -0.00065 0.00028 -0.00094 0.00017 -0.00041 109 8D+2 -0.00002 0.00011 -0.00005 0.00015 -0.00106 110 8D-2 0.00009 -0.00106 0.00032 0.00002 0.00008 111 6 Ag 1S 0.00002 -0.00119 -0.00005 -0.00007 0.00012 112 2S -0.00124 0.00111 -0.00037 -0.00162 0.00852 113 3S 0.00000 0.01734 -0.00827 0.00686 -0.00387 114 4PX 0.00021 0.00092 -0.00015 -0.00047 0.00306 115 4PY 0.00006 -0.00132 -0.00045 0.00034 0.00033 116 4PZ 0.00002 0.00033 -0.00038 0.00061 0.00030 117 5PX -0.00003 -0.00121 0.00231 0.00025 -0.00405 118 5PY 0.00016 0.00165 -0.00044 0.00144 -0.00214 119 5PZ 0.00006 -0.00063 0.00068 -0.00091 -0.00033 120 6PX 0.00000 -0.00369 -0.01289 -0.00225 -0.00379 121 6PY 0.00020 0.00457 -0.00715 0.00269 -0.00233 122 6PZ -0.00003 0.00125 -0.00080 -0.00006 -0.00046 123 7D 0 0.00099 0.00098 0.00047 -0.00081 0.00032 124 7D+1 0.00066 -0.00047 0.00075 -0.00150 -0.00094 125 7D-1 -0.00013 0.00077 -0.00142 0.00223 0.00012 126 7D+2 -0.00038 0.00006 0.00056 -0.00013 -0.00101 127 7D-2 0.00093 0.00030 0.00030 -0.00078 0.00062 128 8D 0 0.00029 0.00019 0.00029 -0.00005 -0.00050 129 8D+1 0.00018 -0.00005 0.00034 -0.00021 -0.00012 130 8D-1 -0.00003 -0.00003 -0.00016 0.00050 -0.00009 131 8D+2 -0.00010 -0.00010 0.00003 -0.00007 -0.00099 132 8D-2 0.00027 -0.00007 0.00000 0.00003 0.00047 133 7 Ag 1S -0.00012 -0.00051 -0.00043 0.00006 0.00097 134 2S -0.00061 0.00401 -0.00313 -0.00134 0.02081 135 3S -0.00065 0.01167 0.01594 -0.00348 0.00660 136 4PX 0.00029 0.00007 -0.00013 0.00007 -0.00055 137 4PY -0.00010 -0.00040 -0.00009 -0.00020 0.00184 138 4PZ 0.00000 0.00009 0.00003 0.00082 0.00000 139 5PX -0.00020 -0.00149 0.00128 -0.00051 -0.00002 140 5PY 0.00009 -0.00122 0.00208 0.00046 -0.00448 141 5PZ 0.00003 0.00017 0.00002 0.00153 0.00010 142 6PX 0.00007 0.00767 -0.01110 -0.00033 -0.00553 143 6PY 0.00000 -0.00010 0.00840 -0.00179 0.00199 144 6PZ 0.00024 -0.00071 -0.00048 0.00566 0.00036 145 7D 0 0.00072 -0.00003 0.00014 0.00065 -0.00274 146 7D+1 -0.00047 -0.00013 -0.00189 0.00012 -0.00040 147 7D-1 -0.00567 0.00065 -0.00012 0.00330 0.00118 148 7D+2 -0.00037 -0.00274 0.00040 0.00118 -0.00675 149 7D-2 -0.00131 -0.00036 -0.00030 -0.00008 0.00176 150 8D 0 0.00024 0.00052 -0.00013 0.00027 -0.00023 151 8D+1 -0.00012 -0.00007 -0.00047 0.00004 -0.00009 152 8D-1 -0.00157 0.00031 0.00001 0.00228 0.00036 153 8D+2 -0.00006 -0.00093 0.00011 0.00044 -0.00244 154 8D-2 -0.00037 -0.00038 -0.00012 0.00004 0.00036 155 8 N 1S 0.00034 -0.00025 0.00021 -0.00002 0.00101 156 2S -0.00065 0.00012 -0.00062 0.00006 -0.00231 157 3S -0.00096 0.00223 0.00037 0.00032 -0.00557 158 4PX -0.00136 0.00196 -0.00107 -0.00007 -0.00387 159 4PY 0.00155 0.00025 -0.00026 -0.00016 0.00127 160 4PZ -0.00163 0.00006 0.00089 0.00061 0.00033 161 5PX -0.00091 -0.00069 -0.00193 0.00016 -0.00581 162 5PY -0.00033 -0.00118 0.00064 0.00061 -0.01258 163 5PZ -0.00080 -0.00020 0.00271 0.00097 -0.00129 164 9 C 1S 0.00017 0.00028 -0.00012 -0.00004 0.00048 165 2S -0.00023 -0.00100 0.00030 0.00016 -0.00130 166 3S -0.00054 -0.00138 0.00075 0.00045 -0.01025 167 4PX -0.00061 -0.00102 0.00038 0.00019 -0.00216 168 4PY 0.00017 -0.00021 0.00005 -0.00022 0.00095 169 4PZ -0.00346 0.00018 0.00062 0.00173 0.00005 170 5PX -0.00031 -0.00183 0.00088 0.00059 -0.01037 171 5PY -0.00027 -0.00069 -0.00022 0.00045 -0.01140 172 5PZ -0.00119 -0.00008 0.00039 0.00171 -0.00114 173 10 C 1S -0.00005 -0.00014 0.00008 0.00001 0.00000 174 2S 0.00007 0.00053 -0.00007 -0.00003 -0.00020 175 3S -0.00013 -0.00182 -0.00108 0.00037 -0.00091 176 4PX 0.00014 0.00079 -0.00038 -0.00008 0.00031 177 4PY -0.00035 -0.00003 0.00005 -0.00002 0.00003 178 4PZ -0.00265 0.00004 -0.00037 0.00019 -0.00011 179 5PX -0.00016 0.00017 0.00023 0.00007 -0.00525 180 5PY 0.00035 0.00105 -0.00068 -0.00048 0.01025 181 5PZ -0.00089 0.00013 -0.00019 -0.00033 0.00115 182 11 C 1S -0.00005 -0.00005 0.00001 -0.00001 0.00035 183 2S 0.00008 -0.00009 0.00006 0.00006 -0.00058 184 3S -0.00005 0.00103 -0.00113 -0.00008 -0.00621 185 4PX 0.00025 0.00019 0.00000 0.00004 -0.00111 186 4PY 0.00103 0.00044 0.00006 0.00021 -0.00044 187 4PZ 0.00006 -0.00011 -0.00079 -0.00168 -0.00006 188 5PX 0.00011 0.00255 0.00085 -0.00022 -0.00143 189 5PY 0.00019 -0.00020 -0.00126 0.00011 0.00545 190 5PZ 0.00005 -0.00007 -0.00113 -0.00063 0.00071 191 12 C 1S 0.00008 0.00014 0.00004 -0.00001 -0.00002 192 2S -0.00026 0.00022 0.00005 0.00000 -0.00098 193 3S -0.00028 -0.00452 -0.00077 0.00034 0.00704 194 4PX -0.00133 -0.00053 -0.00015 0.00000 0.00027 195 4PY -0.00098 -0.00023 -0.00004 0.00004 0.00016 196 4PZ 0.00189 -0.00005 0.00027 -0.00021 0.00007 197 5PX -0.00021 -0.00284 -0.00174 0.00033 0.00634 198 5PY 0.00005 0.00151 -0.00227 -0.00063 0.00465 199 5PZ 0.00085 -0.00001 0.00118 -0.00075 0.00083 200 13 C 1S -0.00033 -0.00040 0.00000 -0.00001 0.00054 201 2S 0.00051 -0.00023 0.00007 0.00016 -0.00013 202 3S 0.00069 0.01007 -0.00015 -0.00113 -0.00605 203 4PX 0.00166 0.00115 0.00006 0.00007 -0.00210 204 4PY -0.00053 0.00097 -0.00023 -0.00001 -0.00562 205 4PZ 0.00137 0.00028 0.00144 0.00197 -0.00067 206 5PX 0.00037 -0.00031 -0.00108 0.00018 0.00945 207 5PY -0.00044 0.00372 0.00348 0.00073 -0.01354 208 5PZ 0.00069 0.00067 -0.00096 0.00182 -0.00192 209 14 H 1S -0.00016 -0.00005 -0.00004 -0.00002 0.00042 210 2S -0.00014 0.00123 0.00043 -0.00018 0.00115 211 15 H 1S 0.00000 -0.00037 0.00019 0.00000 0.00024 212 2S 0.00011 0.00027 -0.00045 0.00006 0.00112 213 16 H 1S 0.00036 -0.00005 0.00009 0.00000 0.00009 214 2S 0.00047 0.00073 -0.00008 -0.00032 0.00416 215 17 H 1S -0.00007 0.00001 0.00006 -0.00003 0.00045 216 2S -0.00007 -0.00113 0.00058 0.00027 0.00079 217 18 H 1S 0.00064 0.00092 0.00018 0.00003 -0.00162 218 2S 0.00066 -0.00630 -0.00161 -0.00018 0.01019 61 62 63 64 65 61 7D-2 0.74290 62 8D 0 0.00028 0.05714 63 8D+1 -0.00038 -0.00034 0.05928 64 8D-1 -0.00003 0.00031 0.00001 0.05948 65 8D+2 -0.00065 -0.00008 0.00043 0.00015 0.05757 66 8D-2 0.20500 0.00006 -0.00017 -0.00003 -0.00027 67 4 Ag 1S 0.00132 -0.00078 -0.00049 -0.00011 0.00192 68 2S 0.01230 -0.00245 -0.00147 -0.00027 0.00433 69 3S 0.02009 -0.01017 -0.00437 0.00117 0.01607 70 4PX -0.00040 -0.00123 -0.00086 -0.00003 0.00281 71 4PY -0.00823 0.00012 0.00013 0.00033 -0.00084 72 4PZ -0.00001 0.00054 -0.00166 0.00004 -0.00048 73 5PX -0.00360 0.00568 0.00422 -0.00003 -0.01270 74 5PY 0.01164 -0.00101 -0.00061 -0.00072 0.00008 75 5PZ 0.00015 -0.00201 0.00525 0.00039 0.00220 76 6PX 0.00078 0.00172 0.00588 0.00192 0.00021 77 6PY -0.01231 0.00188 -0.00345 -0.00177 -0.00056 78 6PZ -0.00076 0.00007 0.00117 -0.00067 0.00063 79 7D 0 -0.00149 -0.00031 -0.00031 0.00029 0.00026 80 7D+1 -0.00040 -0.00032 0.00062 -0.00055 0.00033 81 7D-1 -0.00450 -0.00015 0.00051 -0.00068 -0.00045 82 7D+2 -0.00037 -0.00062 0.00025 0.00039 -0.00303 83 7D-2 0.02926 0.00119 -0.00001 -0.00058 0.00069 84 8D 0 -0.00117 0.00054 0.00056 0.00012 -0.00067 85 8D+1 0.00000 0.00052 -0.00149 -0.00027 -0.00052 86 8D-1 -0.00060 -0.00010 0.00027 0.00010 -0.00019 87 8D+2 -0.00114 -0.00063 -0.00056 0.00017 0.00039 88 8D-2 0.00564 0.00060 -0.00010 0.00005 0.00067 89 5 Ag 1S 0.00077 -0.00047 -0.00019 0.00013 -0.00003 90 2S 0.00863 0.00175 0.00123 0.00027 -0.00637 91 3S -0.00223 0.00483 -0.00493 -0.00109 -0.00406 92 4PX -0.00115 0.00036 0.00011 -0.00009 0.00029 93 4PY 0.00228 -0.00008 -0.00015 -0.00005 0.00076 94 4PZ -0.00018 0.00003 -0.00005 0.00007 -0.00006 95 5PX 0.00412 -0.00007 0.00124 0.00014 -0.00055 96 5PY -0.00129 0.00018 -0.00052 0.00035 -0.00066 97 5PZ 0.00091 0.00012 -0.00045 0.00030 -0.00011 98 6PX 0.00057 -0.00074 0.00014 -0.00012 -0.00038 99 6PY -0.00960 -0.00170 -0.00581 -0.00146 -0.00274 100 6PZ 0.00063 -0.00029 -0.00070 0.00079 0.00009 101 7D 0 -0.00218 0.00033 0.00009 0.00002 0.00073 102 7D+1 0.00009 -0.00055 0.00140 -0.00119 0.00012 103 7D-1 -0.00035 0.00038 -0.00098 0.00018 -0.00038 104 7D+2 0.00528 -0.00030 0.00018 0.00013 -0.00126 105 7D-2 -0.00522 -0.00052 0.00020 0.00016 0.00040 106 8D 0 0.00011 0.00020 0.00015 0.00000 0.00024 107 8D+1 -0.00022 -0.00020 0.00068 -0.00051 0.00010 108 8D-1 0.00019 0.00015 -0.00043 0.00012 -0.00017 109 8D+2 0.00131 -0.00008 -0.00003 0.00006 -0.00051 110 8D-2 -0.00231 -0.00029 0.00019 -0.00001 0.00010 111 6 Ag 1S -0.00005 -0.00033 -0.00001 -0.00009 0.00018 112 2S 0.01494 0.00184 0.00013 -0.00066 0.00287 113 3S -0.00390 0.00515 -0.00255 0.00211 -0.00103 114 4PX 0.00068 0.00010 -0.00013 -0.00005 0.00087 115 4PY -0.00194 -0.00012 -0.00009 -0.00004 0.00040 116 4PZ 0.00042 0.00000 -0.00003 0.00004 0.00003 117 5PX 0.00065 -0.00034 0.00073 0.00002 -0.00130 118 5PY 0.00006 0.00039 -0.00016 0.00049 -0.00072 119 5PZ -0.00056 -0.00015 0.00012 -0.00014 -0.00009 120 6PX -0.00722 -0.00101 -0.00370 -0.00061 -0.00120 121 6PY -0.00302 0.00118 -0.00211 0.00085 -0.00076 122 6PZ 0.00049 0.00037 -0.00023 -0.00002 -0.00012 123 7D 0 0.00034 0.00019 0.00004 0.00003 -0.00018 124 7D+1 -0.00043 -0.00026 0.00031 -0.00015 -0.00009 125 7D-1 0.00056 0.00000 -0.00018 0.00048 -0.00002 126 7D+2 -0.00132 -0.00039 0.00007 0.00004 -0.00107 127 7D-2 -0.00061 -0.00082 -0.00012 0.00000 0.00025 128 8D 0 -0.00073 0.00002 0.00007 0.00005 -0.00022 129 8D+1 0.00007 -0.00006 0.00014 0.00000 0.00001 130 8D-1 -0.00002 -0.00006 0.00000 0.00013 -0.00004 131 8D+2 -0.00019 -0.00015 -0.00002 0.00000 -0.00052 132 8D-2 -0.00018 -0.00026 -0.00005 0.00006 0.00017 133 7 Ag 1S -0.00004 -0.00065 -0.00008 0.00012 -0.00025 134 2S -0.00447 0.00210 -0.00080 -0.00064 0.00741 135 3S -0.00418 0.00336 0.00468 -0.00102 0.00232 136 4PX -0.00309 -0.00009 -0.00005 0.00004 -0.00004 137 4PY 0.00055 -0.00041 -0.00001 0.00005 -0.00006 138 4PZ -0.00003 -0.00003 -0.00003 0.00010 -0.00003 139 5PX 0.00050 -0.00010 0.00044 -0.00021 0.00001 140 5PY -0.00067 -0.00038 0.00061 0.00009 -0.00096 141 5PZ 0.00010 0.00010 0.00006 0.00055 0.00006 142 6PX -0.00283 0.00214 -0.00321 -0.00002 -0.00179 143 6PY 0.00139 -0.00014 0.00243 -0.00052 0.00052 144 6PZ -0.00131 -0.00024 -0.00012 0.00156 0.00006 145 7D 0 0.00036 0.00052 0.00007 0.00031 -0.00093 146 7D+1 -0.00029 0.00013 -0.00047 -0.00001 -0.00011 147 7D-1 0.00008 0.00027 -0.00004 0.00228 0.00044 148 7D+2 -0.00176 -0.00023 0.00009 0.00036 -0.00244 149 7D-2 -0.00071 -0.00012 -0.00021 -0.00003 0.00048 150 8D 0 0.00012 0.00029 -0.00003 0.00012 -0.00014 151 8D+1 -0.00021 0.00003 -0.00014 -0.00001 -0.00003 152 8D-1 0.00003 0.00012 0.00001 0.00105 0.00014 153 8D+2 -0.00048 -0.00014 0.00003 0.00014 -0.00088 154 8D-2 -0.00135 -0.00010 -0.00007 0.00001 0.00010 155 8 N 1S 0.00194 -0.00022 0.00009 0.00001 0.00034 156 2S -0.00473 0.00026 -0.00023 0.00000 -0.00066 157 3S -0.00612 0.00104 0.00005 0.00005 -0.00159 158 4PX -0.01054 0.00122 -0.00045 -0.00012 -0.00095 159 4PY -0.00114 -0.00019 -0.00009 0.00009 -0.00134 160 4PZ -0.00019 0.00003 0.00021 0.00027 -0.00006 161 5PX -0.00293 0.00014 -0.00060 0.00000 -0.00163 162 5PY 0.00750 -0.00026 0.00018 0.00012 -0.00312 163 5PZ 0.00093 -0.00003 0.00076 0.00032 -0.00028 164 9 C 1S -0.00097 0.00010 -0.00005 -0.00002 0.00013 165 2S 0.00259 -0.00028 0.00010 0.00004 -0.00020 166 3S 0.00807 -0.00028 0.00023 0.00008 -0.00230 167 4PX 0.00274 -0.00039 0.00013 0.00003 0.00018 168 4PY 0.00210 0.00005 0.00005 -0.00013 0.00125 169 4PZ 0.00039 0.00005 0.00018 0.00037 0.00017 170 5PX 0.00720 -0.00054 0.00024 0.00013 -0.00261 171 5PY 0.00524 -0.00009 -0.00008 0.00008 -0.00279 172 5PZ 0.00078 -0.00002 0.00016 0.00049 -0.00025 173 10 C 1S 0.00058 -0.00009 0.00003 0.00001 0.00004 174 2S -0.00154 0.00022 -0.00002 -0.00001 -0.00019 175 3S -0.00354 -0.00038 -0.00034 0.00008 -0.00036 176 4PX -0.00322 0.00037 -0.00014 -0.00002 -0.00042 177 4PY -0.00002 0.00015 0.00002 -0.00001 0.00011 178 4PZ 0.00009 0.00000 -0.00010 -0.00007 -0.00002 179 5PX 0.00202 0.00004 0.00006 0.00001 -0.00150 180 5PY -0.00597 0.00023 -0.00019 -0.00009 0.00259 181 5PZ -0.00076 0.00001 -0.00008 -0.00017 0.00028 182 11 C 1S 0.00005 0.00002 -0.00001 -0.00001 0.00006 183 2S -0.00025 -0.00008 0.00003 0.00003 -0.00014 184 3S -0.00021 0.00033 -0.00031 -0.00002 -0.00176 185 4PX -0.00022 -0.00003 0.00001 0.00003 -0.00023 186 4PY -0.00028 -0.00006 0.00002 0.00011 -0.00034 187 4PZ -0.00014 -0.00006 -0.00025 -0.00050 -0.00007 188 5PX 0.00281 0.00069 0.00024 -0.00006 -0.00037 189 5PY -0.00607 0.00000 -0.00036 0.00005 0.00138 190 5PZ -0.00079 -0.00001 -0.00032 -0.00016 0.00018 191 12 C 1S 0.00024 -0.00001 0.00001 0.00003 -0.00026 192 2S -0.00003 0.00015 0.00001 -0.00005 0.00016 193 3S -0.00959 -0.00121 -0.00024 0.00006 0.00236 194 4PX -0.00152 -0.00009 -0.00006 -0.00009 0.00089 195 4PY 0.00014 0.00033 -0.00002 -0.00004 0.00008 196 4PZ -0.00005 0.00005 0.00000 -0.00007 0.00000 197 5PX -0.00872 -0.00072 -0.00051 0.00009 0.00184 198 5PY -0.00527 0.00047 -0.00065 -0.00016 0.00107 199 5PZ -0.00085 0.00001 0.00032 -0.00019 0.00019 200 13 C 1S -0.00003 -0.00002 -0.00003 -0.00002 0.00023 201 2S -0.00019 -0.00025 0.00006 0.00008 -0.00024 202 3S 0.00054 0.00263 -0.00001 -0.00025 -0.00244 203 4PX -0.00009 0.00019 0.00003 0.00016 -0.00188 204 4PY -0.00165 0.00064 -0.00004 -0.00009 -0.00074 205 4PZ -0.00012 0.00016 0.00030 0.00052 -0.00007 206 5PX -0.01529 -0.00013 -0.00031 0.00009 0.00242 207 5PY 0.00501 0.00115 0.00100 0.00018 -0.00347 208 5PZ 0.00078 0.00021 -0.00034 0.00046 -0.00050 209 14 H 1S -0.00033 0.00002 -0.00002 -0.00001 0.00011 210 2S 0.00099 0.00036 0.00011 -0.00007 0.00035 211 15 H 1S 0.00121 -0.00024 0.00006 0.00003 -0.00013 212 2S 0.00188 -0.00006 -0.00012 0.00004 0.00013 213 16 H 1S 0.00061 -0.00011 0.00003 0.00001 0.00011 214 2S -0.00023 0.00003 -0.00001 -0.00007 0.00115 215 17 H 1S 0.00055 0.00017 0.00001 -0.00002 0.00007 216 2S 0.00237 -0.00023 0.00017 0.00007 0.00018 217 18 H 1S 0.00044 0.00022 0.00008 0.00003 -0.00045 218 2S 0.00366 -0.00187 -0.00043 -0.00003 0.00292 66 67 68 69 70 66 8D-2 0.05663 67 4 Ag 1S 0.00016 0.98816 68 2S 0.00435 -0.01180 0.17061 69 3S 0.00560 0.00252 0.04567 0.04261 70 4PX -0.00002 0.00000 0.00879 0.00566 1.00097 71 4PY -0.00177 0.00105 0.01830 0.01076 -0.00027 72 4PZ -0.00003 -0.00010 -0.00306 -0.00136 -0.00022 73 5PX -0.00104 0.00273 -0.01346 -0.00783 -0.00395 74 5PY 0.00311 0.00768 -0.01432 -0.01174 0.00189 75 5PZ 0.00006 -0.00100 0.00377 0.00193 0.00064 76 6PX 0.00010 0.00117 0.00405 -0.00082 0.00231 77 6PY -0.00327 -0.00180 0.00256 -0.00563 -0.00167 78 6PZ -0.00020 0.00041 -0.00260 0.00028 -0.00035 79 7D 0 -0.00102 -0.00124 0.02551 0.09143 0.00029 80 7D+1 0.00027 -0.00018 0.00433 0.01322 -0.00015 81 7D-1 -0.00043 -0.00009 0.00454 0.01774 0.00008 82 7D+2 -0.00196 0.00009 -0.00127 0.00310 -0.00081 83 7D-2 0.00553 -0.00043 -0.00018 0.02052 0.00028 84 8D 0 -0.00050 0.00249 0.00485 0.02363 -0.00044 85 8D+1 0.00011 0.00030 0.00099 0.00356 -0.00025 86 8D-1 0.00006 0.00044 0.00091 0.00483 0.00002 87 8D+2 -0.00082 0.00063 -0.00110 0.00073 0.00059 88 8D-2 0.00085 -0.00026 -0.00007 0.00565 -0.00001 89 5 Ag 1S -0.00028 0.00103 0.00179 -0.00098 -0.00018 90 2S 0.00391 0.00102 0.10920 0.01003 -0.00692 91 3S 0.00004 -0.00161 0.02164 -0.01509 0.00059 92 4PX 0.00008 0.00018 0.00998 0.00063 -0.00008 93 4PY 0.00034 -0.00026 -0.01193 0.00004 -0.00242 94 4PZ -0.00002 0.00002 0.00056 0.00012 0.00017 95 5PX 0.00089 -0.00074 -0.00791 0.00140 -0.00108 96 5PY -0.00012 0.00587 0.02193 -0.00031 0.00467 97 5PZ 0.00020 -0.00049 -0.00120 -0.00026 -0.00041 98 6PX 0.00019 0.00073 0.00231 0.00391 -0.00095 99 6PY -0.00271 -0.00457 0.00012 -0.00527 -0.00396 100 6PZ 0.00016 0.00023 0.00151 0.00106 0.00068 101 7D 0 -0.00059 0.00043 -0.01104 -0.04907 0.00486 102 7D+1 -0.00041 -0.00005 0.00260 0.01552 -0.00050 103 7D-1 0.00024 -0.00020 -0.00404 -0.00516 0.00184 104 7D+2 0.00122 -0.00064 -0.02691 -0.05094 0.01342 105 7D-2 -0.00185 0.00152 -0.01500 -0.04896 0.00626 106 8D 0 0.00000 -0.00094 -0.00385 -0.01310 0.00093 107 8D+1 -0.00018 0.00019 0.00060 0.00443 -0.00007 108 8D-1 0.00014 -0.00031 -0.00112 -0.00117 0.00033 109 8D+2 0.00030 -0.00144 -0.00702 -0.01391 0.00255 110 8D-2 -0.00077 -0.00192 -0.00258 -0.01305 0.00115 111 6 Ag 1S 0.00011 0.00146 -0.00039 0.00299 -0.00019 112 2S 0.00467 -0.00039 -0.01805 -0.00652 -0.01030 113 3S -0.00107 0.00299 -0.00653 0.00142 -0.00198 114 4PX -0.00018 -0.00019 -0.01030 -0.00199 0.00089 115 4PY -0.00023 0.00036 -0.00812 0.00303 0.00068 116 4PZ 0.00001 -0.00004 -0.00026 -0.00056 -0.00011 117 5PX 0.00030 0.00075 0.01868 0.00524 -0.00134 118 5PY 0.00007 0.00239 0.01558 0.00245 -0.00016 119 5PZ -0.00013 -0.00007 0.00064 0.00052 0.00013 120 6PX -0.00204 -0.00295 0.00059 -0.00301 -0.00317 121 6PY -0.00088 -0.00034 0.00432 0.00150 -0.00065 122 6PZ 0.00015 -0.00018 -0.00098 -0.00094 -0.00033 123 7D 0 -0.00008 -0.00045 0.00411 0.01211 -0.00034 124 7D+1 -0.00005 0.00046 0.00379 -0.01609 -0.00026 125 7D-1 -0.00002 -0.00001 0.00170 0.00318 -0.00009 126 7D+2 0.00010 0.00113 0.01891 0.00756 -0.00066 127 7D-2 -0.00031 -0.00013 -0.00907 -0.00714 0.00321 128 8D 0 -0.00025 -0.00050 0.00225 0.00352 0.00012 129 8D+1 0.00003 0.00009 0.00106 -0.00470 -0.00007 130 8D-1 -0.00004 -0.00010 0.00079 0.00094 0.00002 131 8D+2 0.00009 -0.00016 0.00680 0.00264 -0.00023 132 8D-2 -0.00009 -0.00017 -0.00312 -0.00198 0.00085 133 7 Ag 1S -0.00002 0.00119 -0.00130 0.00244 -0.00012 134 2S -0.00124 -0.00143 -0.08092 -0.01223 0.00098 135 3S -0.00109 0.00293 -0.01419 -0.00081 0.00071 136 4PX -0.00087 0.00016 0.00074 0.00052 0.00062 137 4PY 0.00015 0.00020 -0.00004 0.00080 -0.00126 138 4PZ -0.00002 0.00003 0.00067 -0.00083 -0.00005 139 5PX 0.00024 0.00059 0.00008 0.00003 -0.00109 140 5PY -0.00015 0.00108 0.00723 0.00312 0.00247 141 5PZ 0.00004 0.00004 -0.00086 0.00096 0.00016 142 6PX -0.00078 -0.00055 0.00155 -0.00334 -0.00306 143 6PY 0.00045 0.00131 0.00699 0.00297 0.00182 144 6PZ -0.00037 -0.00002 0.00123 -0.00001 -0.00021 145 7D 0 0.00038 -0.00119 0.00111 0.01733 0.00092 146 7D+1 -0.00012 0.00004 0.00038 0.00830 0.00015 147 7D-1 -0.00004 -0.00007 -0.00162 0.00688 -0.00046 148 7D+2 -0.00036 0.00012 0.00853 -0.00387 0.00306 149 7D-2 -0.00135 0.00005 -0.01493 0.00389 -0.00068 150 8D 0 0.00010 -0.00033 0.00184 0.00515 0.00010 151 8D+1 -0.00007 0.00001 -0.00013 0.00256 0.00013 152 8D-1 -0.00001 -0.00009 -0.00066 0.00212 -0.00005 153 8D+2 -0.00010 0.00018 0.00287 -0.00103 0.00087 154 8D-2 -0.00070 -0.00011 -0.00467 0.00107 0.00018 155 8 N 1S 0.00085 -0.00013 -0.00096 0.00184 0.00074 156 2S -0.00187 0.00028 0.00197 -0.00348 -0.00177 157 3S -0.00234 -0.00050 0.00503 -0.00463 -0.00279 158 4PX -0.00394 0.00010 0.00258 -0.00871 -0.00385 159 4PY -0.00052 0.00011 -0.00044 -0.00871 -0.00004 160 4PZ -0.00009 0.00004 0.00001 -0.00435 -0.00002 161 5PX -0.00129 0.00083 0.00230 -0.00516 -0.00336 162 5PY 0.00212 0.00003 0.00199 0.00069 -0.00006 163 5PZ 0.00026 0.00001 0.00025 -0.00136 -0.00002 164 9 C 1S -0.00035 -0.00004 -0.00112 -0.00186 -0.00012 165 2S 0.00081 0.00004 0.00264 0.00419 0.00029 166 3S 0.00242 0.00020 0.00971 0.00573 -0.00018 167 4PX 0.00139 0.00013 0.00392 -0.00170 0.00035 168 4PY 0.00053 -0.00019 -0.00379 0.01056 0.00094 169 4PZ 0.00008 0.00002 -0.00012 -0.00059 0.00014 170 5PX 0.00206 0.00047 0.00215 0.00108 0.00004 171 5PY 0.00146 0.00048 -0.00644 -0.00095 -0.00059 172 5PZ 0.00021 0.00002 -0.00053 -0.00077 -0.00006 173 10 C 1S 0.00032 0.00011 0.00046 -0.00101 0.00015 174 2S -0.00066 -0.00019 -0.00074 0.00042 -0.00039 175 3S -0.00132 0.00052 -0.00232 0.00032 -0.00076 176 4PX -0.00143 -0.00001 -0.00175 0.00278 -0.00083 177 4PY -0.00014 -0.00004 -0.00017 0.00175 -0.00001 178 4PZ -0.00001 0.00001 0.00006 -0.00024 0.00000 179 5PX 0.00051 0.00028 -0.00021 -0.00177 -0.00058 180 5PY -0.00168 -0.00026 0.00019 0.00019 0.00056 181 5PZ -0.00022 0.00000 0.00011 0.00010 0.00007 182 11 C 1S 0.00005 0.00004 -0.00013 -0.00104 0.00008 183 2S -0.00010 -0.00009 0.00032 0.00141 -0.00015 184 3S -0.00011 0.00040 0.00222 0.00004 -0.00135 185 4PX -0.00006 -0.00008 0.00028 0.00214 -0.00020 186 4PY -0.00013 -0.00005 -0.00115 0.00366 -0.00013 187 4PZ -0.00005 -0.00001 -0.00050 0.00105 -0.00003 188 5PX 0.00085 -0.00040 0.00005 0.00063 0.00020 189 5PY -0.00181 0.00005 -0.00151 0.00168 -0.00015 190 5PZ -0.00024 -0.00002 -0.00046 0.00034 -0.00003 191 12 C 1S 0.00010 0.00010 -0.00026 -0.00113 0.00008 192 2S -0.00006 -0.00025 0.00086 0.00130 -0.00021 193 3S -0.00275 0.00104 0.00302 -0.00126 -0.00029 194 4PX -0.00030 0.00021 0.00189 -0.00486 -0.00053 195 4PY -0.00009 -0.00007 0.00007 -0.00124 0.00004 196 4PZ -0.00003 -0.00001 0.00004 0.00071 0.00003 197 5PX -0.00255 0.00065 0.00122 0.00015 -0.00047 198 5PY -0.00159 0.00022 0.00113 -0.00075 -0.00050 199 5PZ -0.00025 0.00005 0.00023 0.00039 -0.00006 200 13 C 1S -0.00012 0.00002 0.00070 -0.00078 0.00005 201 2S 0.00017 0.00013 -0.00171 -0.00077 -0.00015 202 3S 0.00037 -0.00075 -0.00624 -0.00427 -0.00125 203 4PX -0.00017 -0.00011 -0.00195 0.00199 -0.00014 204 4PY -0.00050 -0.00012 -0.00045 0.00736 -0.00142 205 4PZ -0.00005 0.00001 0.00035 0.00050 -0.00017 206 5PX -0.00427 0.00071 -0.00234 -0.00167 -0.00014 207 5PY 0.00152 -0.00090 -0.00413 -0.00024 -0.00031 208 5PZ 0.00023 -0.00015 -0.00032 0.00007 -0.00003 209 14 H 1S -0.00013 0.00003 -0.00015 -0.00066 -0.00001 210 2S 0.00026 -0.00016 -0.00050 -0.00049 0.00025 211 15 H 1S 0.00061 0.00008 0.00126 -0.00321 0.00034 212 2S 0.00078 0.00011 -0.00588 -0.00441 0.00056 213 16 H 1S 0.00029 -0.00005 -0.00035 -0.00045 0.00024 214 2S 0.00010 -0.00009 -0.00050 -0.00015 0.00068 215 17 H 1S 0.00006 -0.00015 -0.00026 0.00096 0.00030 216 2S 0.00066 -0.00008 -0.00106 0.00126 0.00072 217 18 H 1S 0.00022 -0.00015 -0.00135 0.00483 0.00012 218 2S 0.00109 0.00043 0.00313 0.00708 0.00132 71 72 73 74 75 71 4PY 1.00072 72 4PZ -0.00025 0.99823 73 5PX 0.00109 0.00062 0.01265 74 5PY -0.00255 0.00050 -0.00272 0.00937 75 5PZ 0.00069 0.00503 -0.00060 -0.00050 0.00206 76 6PX -0.00094 -0.00034 0.00273 -0.00222 0.00053 77 6PY -0.00097 0.00016 -0.00129 0.00251 -0.00036 78 6PZ -0.00010 -0.00153 0.00012 0.00001 0.00027 79 7D 0 0.00006 -0.00018 -0.00951 -0.02406 0.00314 80 7D+1 0.00012 0.00065 -0.00663 -0.00041 -0.00221 81 7D-1 -0.00011 -0.00018 -0.00090 -0.00452 0.00642 82 7D+2 0.00029 -0.00005 0.01852 -0.02379 -0.00084 83 7D-2 0.00166 0.00006 0.02389 -0.00538 0.00032 84 8D 0 -0.00066 0.00023 -0.00216 -0.00619 0.00085 85 8D+1 0.00000 0.00010 -0.00178 -0.00008 -0.00080 86 8D-1 -0.00017 -0.00081 -0.00024 -0.00119 0.00151 87 8D+2 0.00009 -0.00005 0.00494 -0.00635 -0.00024 88 8D-2 0.00033 0.00002 0.00661 -0.00167 0.00007 89 5 Ag 1S 0.00044 -0.00002 0.00408 -0.00373 0.00010 90 2S 0.01737 -0.00140 0.01518 -0.01989 0.00137 91 3S 0.00233 -0.00006 0.00059 0.00072 -0.00085 92 4PX 0.00076 -0.00009 -0.00114 -0.00004 0.00015 93 4PY 0.00101 0.00005 0.00516 -0.00380 -0.00007 94 4PZ -0.00012 -0.00034 -0.00032 0.00023 -0.00002 95 5PX -0.00016 0.00003 0.00138 -0.00004 -0.00003 96 5PY -0.00369 -0.00006 -0.00535 0.00376 0.00016 97 5PZ 0.00030 0.00000 0.00035 -0.00019 -0.00011 98 6PX 0.00076 0.00002 0.00128 -0.00143 0.00019 99 6PY 0.00018 0.00046 -0.00087 0.00441 -0.00102 100 6PZ 0.00008 0.00044 -0.00016 -0.00045 -0.00034 101 7D 0 -0.00854 0.00192 -0.01374 0.02030 -0.00480 102 7D+1 0.00189 0.00447 0.00127 -0.00671 -0.00977 103 7D-1 -0.00236 -0.00834 -0.00482 0.00557 0.02093 104 7D+2 -0.00428 0.00106 -0.02132 0.01792 -0.00335 105 7D-2 -0.01785 0.00156 -0.01120 0.04190 -0.00388 106 8D 0 -0.00167 0.00040 -0.00403 0.00568 -0.00131 107 8D+1 0.00037 0.00108 0.00036 -0.00190 -0.00277 108 8D-1 -0.00043 -0.00187 -0.00137 0.00151 0.00580 109 8D+2 -0.00041 0.00021 -0.00567 0.00482 -0.00092 110 8D-2 -0.00321 0.00026 -0.00322 0.01150 -0.00103 111 6 Ag 1S -0.00036 0.00004 0.00075 -0.00239 0.00007 112 2S 0.00812 0.00027 0.01868 -0.01558 -0.00066 113 3S -0.00304 0.00057 0.00524 -0.00245 -0.00053 114 4PX -0.00068 0.00010 -0.00134 0.00016 -0.00013 115 4PY -0.00135 0.00010 -0.00155 -0.00031 0.00009 116 4PZ 0.00010 -0.00011 0.00029 -0.00008 0.00032 117 5PX 0.00155 -0.00029 0.00275 -0.00135 0.00040 118 5PY -0.00031 -0.00008 0.00135 -0.00016 0.00002 119 5PZ 0.00009 0.00032 -0.00040 0.00002 -0.00062 120 6PX 0.00133 0.00025 0.00124 0.00084 -0.00071 121 6PY -0.00014 0.00018 0.00017 0.00010 -0.00030 122 6PZ 0.00013 0.00001 0.00032 -0.00005 0.00002 123 7D 0 0.00044 0.00010 0.00178 0.00065 0.00022 124 7D+1 0.00005 -0.00015 0.00175 0.00175 0.00030 125 7D-1 -0.00018 -0.00084 -0.00031 0.00037 -0.00151 126 7D+2 -0.00153 0.00007 0.00109 0.00271 0.00016 127 7D-2 -0.00145 0.00001 -0.00229 0.00264 0.00002 128 8D 0 0.00039 -0.00003 0.00018 0.00018 0.00011 129 8D+1 0.00002 0.00001 0.00057 0.00050 0.00002 130 8D-1 0.00005 -0.00010 -0.00018 0.00007 -0.00054 131 8D+2 0.00005 -0.00002 0.00024 0.00048 0.00008 132 8D-2 -0.00031 -0.00001 -0.00073 0.00074 0.00001 133 7 Ag 1S -0.00017 0.00003 -0.00050 -0.00114 0.00005 134 2S -0.00089 0.00066 -0.00331 -0.00477 -0.00079 135 3S -0.00129 -0.00084 -0.00187 -0.00200 0.00104 136 4PX -0.00098 0.00004 -0.00094 0.00194 -0.00014 137 4PY -0.00034 0.00011 0.00245 0.00067 -0.00022 138 4PZ -0.00009 -0.00011 0.00029 0.00050 0.00028 139 5PX 0.00199 -0.00026 0.00259 -0.00344 0.00026 140 5PY 0.00091 -0.00057 -0.00406 -0.00046 0.00059 141 5PZ 0.00021 0.00028 -0.00027 -0.00053 -0.00049 142 6PX 0.00100 0.00023 0.00278 -0.00006 -0.00061 143 6PY -0.00033 -0.00043 -0.00154 -0.00033 0.00067 144 6PZ 0.00006 0.00002 0.00002 0.00016 0.00006 145 7D 0 0.00132 -0.00033 -0.00121 -0.00165 0.00063 146 7D+1 -0.00044 -0.00038 -0.00231 -0.00045 0.00068 147 7D-1 -0.00034 -0.00061 0.00024 -0.00143 0.00091 148 7D+2 -0.00032 -0.00030 -0.00405 0.00214 0.00034 149 7D-2 -0.00194 0.00042 -0.00066 0.00006 -0.00056 150 8D 0 0.00012 0.00000 -0.00034 -0.00039 0.00015 151 8D+1 -0.00009 -0.00003 -0.00073 -0.00017 0.00012 152 8D-1 0.00004 -0.00004 0.00002 -0.00049 0.00014 153 8D+2 -0.00040 -0.00003 -0.00130 0.00072 0.00009 154 8D-2 -0.00023 0.00001 -0.00030 0.00007 -0.00013 155 8 N 1S -0.00030 -0.00002 -0.00157 0.00019 0.00008 156 2S 0.00074 0.00005 0.00379 -0.00045 -0.00020 157 3S 0.00134 0.00002 0.00661 -0.00117 -0.00028 158 4PX 0.00134 0.00013 0.00916 -0.00003 -0.00050 159 4PY 0.00001 0.00001 0.00111 0.00032 -0.00019 160 4PZ -0.00002 -0.00006 0.00040 0.00058 0.00017 161 5PX 0.00101 0.00017 0.00673 -0.00049 -0.00037 162 5PY -0.00016 0.00005 0.00009 0.00061 -0.00009 163 5PZ -0.00001 -0.00001 0.00016 0.00030 0.00013 164 9 C 1S 0.00000 0.00002 0.00051 0.00009 -0.00006 165 2S 0.00005 -0.00004 -0.00097 -0.00031 0.00012 166 3S -0.00002 -0.00003 -0.00056 0.00011 0.00018 167 4PX 0.00002 -0.00006 -0.00094 0.00054 0.00017 168 4PY -0.00050 0.00003 -0.00307 -0.00055 0.00015 169 4PZ -0.00010 -0.00004 -0.00031 0.00034 -0.00011 170 5PX 0.00020 -0.00001 -0.00006 0.00030 -0.00004 171 5PY -0.00045 0.00014 0.00100 0.00029 -0.00020 172 5PZ -0.00004 -0.00004 0.00014 0.00019 -0.00004 173 10 C 1S -0.00006 -0.00001 -0.00032 0.00005 0.00004 174 2S 0.00012 0.00002 0.00086 -0.00007 -0.00008 175 3S 0.00038 0.00007 0.00152 -0.00031 -0.00016 176 4PX 0.00024 0.00005 0.00168 -0.00092 -0.00014 177 4PY 0.00001 0.00000 -0.00021 0.00016 0.00000 178 4PZ 0.00000 0.00003 -0.00003 0.00011 -0.00026 179 5PX 0.00042 0.00002 0.00160 -0.00022 -0.00013 180 5PY -0.00001 -0.00002 -0.00103 -0.00004 0.00008 181 5PZ -0.00001 0.00003 -0.00016 -0.00001 -0.00012 182 11 C 1S -0.00005 0.00000 -0.00010 0.00009 0.00002 183 2S 0.00012 0.00000 0.00022 -0.00019 -0.00001 184 3S 0.00057 0.00005 0.00229 -0.00069 -0.00011 185 4PX 0.00011 0.00000 0.00043 -0.00011 -0.00005 186 4PY 0.00001 0.00001 0.00023 -0.00098 0.00002 187 4PZ 0.00002 0.00007 -0.00004 -0.00031 -0.00015 188 5PX -0.00013 -0.00001 -0.00045 0.00004 0.00002 189 5PY -0.00016 0.00005 -0.00009 -0.00032 0.00001 190 5PZ 0.00000 0.00003 -0.00001 -0.00011 -0.00006 191 12 C 1S -0.00005 0.00000 -0.00025 -0.00011 0.00003 192 2S 0.00012 -0.00001 0.00065 0.00015 -0.00006 193 3S 0.00023 -0.00002 0.00065 0.00048 0.00000 194 4PX 0.00016 0.00000 0.00103 0.00119 -0.00007 195 4PY 0.00001 -0.00001 0.00005 0.00027 0.00000 196 4PZ 0.00000 0.00000 -0.00015 -0.00016 0.00011 197 5PX 0.00006 0.00004 0.00066 0.00000 -0.00001 198 5PY 0.00029 0.00004 0.00060 -0.00021 -0.00006 199 5PZ 0.00003 0.00002 0.00001 -0.00013 0.00006 200 13 C 1S -0.00003 -0.00001 0.00025 0.00027 -0.00002 201 2S 0.00002 0.00002 -0.00017 -0.00031 0.00003 202 3S 0.00071 0.00006 0.00265 -0.00164 -0.00021 203 4PX 0.00012 0.00002 0.00024 -0.00153 0.00003 204 4PY 0.00050 0.00007 0.00202 -0.00135 -0.00002 205 4PZ 0.00005 -0.00006 0.00020 -0.00009 0.00026 206 5PX -0.00005 0.00004 0.00026 -0.00024 -0.00002 207 5PY -0.00015 0.00002 0.00141 -0.00042 -0.00012 208 5PZ 0.00000 -0.00007 0.00011 -0.00004 0.00005 209 14 H 1S -0.00001 0.00000 -0.00004 0.00004 0.00000 210 2S -0.00019 0.00000 -0.00055 0.00023 0.00001 211 15 H 1S -0.00010 -0.00003 -0.00046 0.00049 0.00005 212 2S -0.00061 0.00006 -0.00099 0.00067 -0.00007 213 16 H 1S -0.00012 -0.00001 -0.00043 0.00014 0.00003 214 2S -0.00019 -0.00001 -0.00127 0.00015 0.00006 215 17 H 1S -0.00009 -0.00001 -0.00043 0.00005 0.00001 216 2S -0.00038 -0.00002 -0.00127 0.00025 0.00007 217 18 H 1S -0.00005 0.00001 -0.00076 -0.00074 0.00009 218 2S -0.00044 -0.00005 -0.00381 0.00023 0.00032 76 77 78 79 80 76 6PX 0.00761 77 6PY -0.00314 0.00460 78 6PZ -0.00053 -0.00003 0.00085 79 7D 0 -0.01820 -0.02590 0.00164 0.75468 80 7D+1 -0.02484 0.01155 0.01383 0.00006 0.75481 81 7D-1 0.00806 -0.01131 0.01608 0.00007 0.00033 82 7D+2 0.03202 -0.02359 -0.00127 -0.00058 0.00078 83 7D-2 0.02287 -0.00887 0.00097 -0.00084 0.00056 84 8D 0 -0.00494 -0.00711 0.00046 0.20711 -0.00075 85 8D+1 -0.00710 0.00334 0.00385 -0.00055 0.21059 86 8D-1 0.00228 -0.00322 0.00448 -0.00058 0.00012 87 8D+2 0.00869 -0.00651 -0.00031 0.00020 0.00088 88 8D-2 0.00641 -0.00242 0.00028 -0.00010 0.00038 89 5 Ag 1S -0.00242 0.00242 0.00009 0.00030 -0.00011 90 2S 0.00541 0.00220 -0.00173 -0.01064 0.00230 91 3S -0.00021 0.00547 -0.00101 -0.04934 0.01072 92 4PX -0.00014 0.00066 -0.00017 -0.00463 0.00019 93 4PY -0.00417 0.00115 0.00048 0.00887 -0.00261 94 4PZ 0.00064 -0.00030 0.00048 -0.00202 -0.00456 95 5PX 0.00197 -0.00192 0.00026 0.01008 -0.00213 96 5PY -0.00152 0.00285 -0.00055 -0.02383 0.00588 97 5PZ -0.00072 0.00031 -0.00034 0.00488 0.01295 98 6PX -0.00070 -0.00016 0.00014 0.01017 0.00267 99 6PY -0.00538 0.00301 0.00025 -0.00366 0.01878 100 6PZ 0.00064 -0.00032 -0.00041 -0.00138 -0.00309 101 7D 0 0.00193 0.01043 -0.00157 -0.01267 0.00302 102 7D+1 0.00474 -0.00532 -0.00509 0.00324 0.00061 103 7D-1 -0.00365 0.00523 0.00332 -0.00533 -0.01546 104 7D+2 0.00694 0.00873 -0.00190 -0.00320 0.00380 105 7D-2 -0.01630 0.00456 0.00038 -0.00877 0.00168 106 8D 0 0.00051 0.00267 -0.00040 -0.00067 0.00000 107 8D+1 0.00138 -0.00155 -0.00134 0.00048 -0.00026 108 8D-1 -0.00112 0.00147 0.00093 -0.00039 -0.00054 109 8D+2 0.00185 0.00243 -0.00053 0.00038 0.00083 110 8D-2 -0.00433 0.00115 0.00009 -0.00120 0.00027 111 6 Ag 1S -0.00295 0.00034 0.00019 -0.00045 -0.00047 112 2S 0.00059 -0.00432 0.00098 0.00412 -0.00380 113 3S -0.00302 -0.00150 0.00094 0.01207 0.01612 114 4PX -0.00317 0.00064 0.00033 -0.00034 0.00026 115 4PY -0.00133 -0.00014 0.00013 -0.00044 0.00005 116 4PZ -0.00025 0.00018 0.00001 -0.00010 -0.00015 117 5PX 0.00124 -0.00017 -0.00032 0.00178 -0.00175 118 5PY -0.00083 0.00010 -0.00005 -0.00065 0.00175 119 5PZ 0.00070 -0.00030 0.00002 -0.00022 0.00030 120 6PX -0.00161 0.00131 0.00023 -0.00518 0.01105 121 6PY -0.00131 0.00033 0.00014 0.00119 0.00920 122 6PZ -0.00023 0.00014 0.00026 0.00089 0.00073 123 7D 0 -0.00517 -0.00121 -0.00089 0.00000 0.00015 124 7D+1 -0.01095 0.00912 0.00073 -0.00014 -0.00196 125 7D-1 -0.00218 -0.00087 -0.00499 -0.00076 -0.00023 126 7D+2 0.00352 -0.00202 0.00051 -0.00262 0.00002 127 7D-2 -0.00520 0.00218 -0.00094 0.00011 0.00030 128 8D 0 -0.00134 -0.00027 -0.00030 0.00045 -0.00010 129 8D+1 -0.00315 0.00262 0.00019 -0.00006 -0.00047 130 8D-1 -0.00056 -0.00025 -0.00137 -0.00038 0.00003 131 8D+2 0.00114 -0.00052 0.00010 -0.00094 0.00003 132 8D-2 -0.00153 0.00056 -0.00025 0.00032 0.00006 133 7 Ag 1S -0.00048 -0.00044 0.00009 -0.00110 -0.00004 134 2S -0.00386 -0.00507 0.00158 0.00091 0.00049 135 3S 0.00029 -0.00203 0.00015 0.01524 -0.00810 136 4PX -0.00211 0.00118 0.00013 -0.00082 0.00013 137 4PY 0.00045 0.00001 -0.00001 -0.00139 -0.00058 138 4PZ -0.00021 0.00042 0.00002 -0.00032 0.00039 139 5PX 0.00038 -0.00037 0.00012 0.00134 -0.00221 140 5PY 0.00017 -0.00042 -0.00018 0.00187 -0.00033 141 5PZ 0.00047 -0.00061 0.00008 0.00060 -0.00073 142 6PX -0.00260 0.00139 0.00021 0.00789 0.01525 143 6PY 0.00097 -0.00043 -0.00032 0.00312 -0.00749 144 6PZ 0.00000 0.00020 -0.00003 -0.00098 0.00067 145 7D 0 -0.00370 -0.00456 -0.00125 0.00098 0.00047 146 7D+1 0.01275 -0.00707 -0.00080 -0.00047 0.00075 147 7D-1 -0.00212 -0.00278 0.00005 -0.00081 0.00150 148 7D+2 -0.00372 0.00229 0.00046 0.00031 0.00095 149 7D-2 0.00723 -0.00302 0.00048 -0.00034 -0.00043 150 8D 0 -0.00101 -0.00118 -0.00037 0.00019 0.00026 151 8D+1 0.00366 -0.00208 -0.00023 -0.00005 0.00031 152 8D-1 -0.00057 -0.00087 0.00002 0.00003 0.00015 153 8D+2 -0.00119 0.00075 0.00012 -0.00019 0.00009 154 8D-2 0.00205 -0.00088 0.00015 0.00008 -0.00005 155 8 N 1S -0.00242 0.00166 0.00021 0.00023 0.00028 156 2S 0.00421 -0.00258 -0.00034 -0.00075 -0.00064 157 3S 0.00692 -0.00432 -0.00061 0.00084 -0.00137 158 4PX 0.01193 -0.00707 -0.00117 -0.00102 -0.00126 159 4PY -0.01088 0.00991 0.00085 0.00004 -0.00002 160 4PZ 0.00090 0.00099 0.00166 -0.00007 0.00022 161 5PX 0.00713 -0.00419 -0.00064 -0.00362 -0.00154 162 5PY 0.00368 -0.00281 -0.00052 0.00000 -0.00028 163 5PZ 0.00154 -0.00053 0.00058 0.00006 -0.00006 164 9 C 1S -0.00148 0.00104 0.00008 -0.00008 -0.00005 165 2S 0.00208 -0.00197 -0.00015 -0.00005 -0.00004 166 3S 0.00559 -0.00432 -0.00067 0.00195 0.00076 167 4PX 0.00511 0.00024 -0.00068 0.00026 0.00011 168 4PY 0.00037 -0.00495 -0.00021 -0.00008 0.00023 169 4PZ 0.00256 -0.00174 0.00205 -0.00009 0.00040 170 5PX 0.00326 -0.00224 -0.00042 -0.00328 -0.00173 171 5PY 0.00235 -0.00253 -0.00025 -0.00083 0.00026 172 5PZ 0.00116 -0.00073 0.00064 -0.00023 -0.00086 173 10 C 1S 0.00045 -0.00019 -0.00013 0.00009 0.00006 174 2S -0.00057 0.00028 0.00017 0.00011 -0.00013 175 3S 0.00117 -0.00156 -0.00005 -0.00234 -0.00056 176 4PX -0.00140 -0.00269 0.00030 -0.00031 -0.00029 177 4PY 0.00505 -0.00329 -0.00043 -0.00007 -0.00003 178 4PZ 0.00209 -0.00140 0.00119 0.00002 -0.00009 179 5PX 0.00105 -0.00028 -0.00005 -0.00341 -0.00166 180 5PY -0.00199 0.00154 0.00018 0.00027 0.00076 181 5PZ 0.00017 -0.00016 0.00045 0.00004 0.00048 182 11 C 1S 0.00115 -0.00124 -0.00024 0.00004 0.00004 183 2S -0.00183 0.00215 0.00036 0.00005 -0.00012 184 3S -0.00040 0.00154 0.00015 -0.00154 -0.00013 185 4PX -0.00363 0.00418 0.00062 -0.00007 -0.00009 186 4PY -0.01019 0.00567 0.00106 -0.00016 -0.00006 187 4PZ -0.00142 0.00059 -0.00007 0.00006 -0.00023 188 5PX -0.00076 0.00034 0.00005 0.00119 0.00006 189 5PY -0.00200 0.00053 0.00025 0.00171 0.00187 190 5PZ -0.00034 0.00004 -0.00008 0.00024 -0.00018 191 12 C 1S -0.00037 0.00033 -0.00006 0.00004 0.00003 192 2S 0.00174 -0.00132 -0.00006 0.00016 -0.00005 193 3S 0.00264 -0.00079 -0.00017 -0.00167 -0.00041 194 4PX 0.01239 -0.00838 -0.00105 -0.00009 -0.00017 195 4PY 0.00829 -0.00669 -0.00095 0.00001 -0.00002 196 4PZ 0.00013 -0.00022 -0.00123 0.00000 0.00006 197 5PX 0.00172 -0.00111 -0.00009 -0.00006 0.00131 198 5PY -0.00084 0.00095 0.00012 -0.00114 0.00055 199 5PZ -0.00056 0.00037 -0.00046 -0.00014 0.00034 200 13 C 1S 0.00330 -0.00239 -0.00046 0.00004 0.00002 201 2S -0.00463 0.00372 0.00062 -0.00021 -0.00025 202 3S -0.00716 0.00582 0.00086 -0.00071 -0.00027 203 4PX -0.01519 0.01125 0.00137 -0.00011 -0.00014 204 4PY 0.00263 -0.00367 -0.00021 -0.00057 -0.00069 205 4PZ 0.00031 0.00016 -0.00045 -0.00017 0.00029 206 5PX -0.00339 0.00305 0.00044 0.00008 0.00127 207 5PY 0.00161 -0.00181 -0.00004 0.00326 0.00010 208 5PZ 0.00002 0.00007 -0.00030 0.00027 -0.00041 209 14 H 1S 0.00175 -0.00194 -0.00021 0.00002 0.00001 210 2S 0.00186 -0.00242 -0.00025 0.00063 0.00007 211 15 H 1S 0.00059 0.00223 -0.00011 0.00019 0.00009 212 2S -0.00130 0.00265 0.00017 -0.00014 0.00093 213 16 H 1S -0.00297 0.00256 0.00020 0.00014 0.00010 214 2S -0.00403 0.00335 0.00034 -0.00061 0.00020 215 17 H 1S 0.00111 -0.00113 -0.00023 0.00013 0.00011 216 2S 0.00097 -0.00115 -0.00019 0.00082 0.00040 217 18 H 1S -0.00587 0.00343 0.00059 0.00011 0.00005 218 2S -0.00466 0.00240 0.00035 -0.00106 0.00015 81 82 83 84 85 81 7D-1 0.75404 82 7D+2 -0.00069 0.74877 83 7D-2 0.00056 0.00343 0.74274 84 8D 0 -0.00064 0.00047 0.00017 0.05695 85 8D+1 -0.00004 0.00085 0.00035 -0.00036 0.05885 86 8D-1 0.21127 -0.00038 0.00008 -0.00034 -0.00001 87 8D+2 -0.00027 0.20700 0.00099 0.00024 0.00042 88 8D-2 0.00009 0.00144 0.20498 0.00008 0.00016 89 5 Ag 1S 0.00029 0.00207 -0.00035 -0.00099 0.00023 90 2S -0.00141 0.00347 -0.02732 -0.00321 0.00044 91 3S -0.00740 -0.01553 -0.07262 -0.01321 0.00317 92 4PX -0.00174 -0.01246 -0.00145 -0.00086 -0.00005 93 4PY 0.00259 0.00742 0.01917 0.00177 -0.00051 94 4PZ 0.00830 -0.00130 -0.00197 -0.00045 -0.00103 95 5PX 0.00329 0.02580 0.01702 0.00275 -0.00061 96 5PY -0.00648 -0.01548 -0.04248 -0.00683 0.00163 97 5PZ -0.02001 0.00337 0.00439 0.00137 0.00359 98 6PX -0.00128 -0.00911 0.00924 0.00263 0.00073 99 6PY -0.00624 -0.00272 -0.00374 -0.00088 0.00544 100 6PZ -0.00493 0.00239 0.00064 -0.00044 -0.00085 101 7D 0 -0.00558 -0.00660 -0.00651 -0.00088 0.00027 102 7D+1 -0.01625 0.00383 0.00102 0.00022 -0.00010 103 7D-1 0.02101 -0.00152 -0.00453 -0.00048 -0.00105 104 7D+2 -0.00095 0.01658 -0.02814 0.00091 0.00067 105 7D-2 -0.00503 -0.02895 -0.01106 -0.00035 0.00044 106 8D 0 -0.00048 -0.00111 0.00089 0.00054 -0.00016 107 8D+1 -0.00170 0.00028 0.00010 -0.00006 -0.00015 108 8D-1 0.00162 0.00004 -0.00056 0.00017 0.00077 109 8D+2 0.00020 0.00256 -0.00735 0.00059 0.00012 110 8D-2 -0.00059 -0.00390 -0.00062 0.00021 0.00007 111 6 Ag 1S -0.00001 0.00113 0.00013 -0.00050 -0.00009 112 2S 0.00169 0.01890 0.00908 0.00225 -0.00106 113 3S 0.00316 0.00757 0.00714 0.00351 0.00471 114 4PX -0.00009 -0.00066 -0.00321 0.00012 0.00007 115 4PY 0.00018 0.00153 -0.00145 -0.00039 0.00002 116 4PZ 0.00084 -0.00007 0.00001 0.00003 0.00001 117 5PX -0.00031 0.00109 0.00229 0.00018 -0.00057 118 5PY -0.00038 -0.00271 0.00264 -0.00018 0.00050 119 5PZ 0.00151 -0.00016 0.00002 -0.00011 0.00002 120 6PX -0.00221 0.00355 0.00520 -0.00135 0.00318 121 6PY 0.00084 0.00205 0.00219 0.00026 0.00265 122 6PZ 0.00499 -0.00051 -0.00094 0.00029 0.00019 123 7D 0 -0.00075 -0.00262 -0.00011 0.00045 0.00007 124 7D+1 0.00023 -0.00002 0.00030 0.00011 -0.00047 125 7D-1 0.00327 -0.00126 0.00026 -0.00034 0.00005 126 7D+2 -0.00127 -0.00612 0.00351 -0.00027 -0.00006 127 7D-2 -0.00026 -0.00352 0.00019 0.00046 0.00018 128 8D 0 -0.00033 -0.00027 -0.00046 0.00025 -0.00002 129 8D+1 -0.00005 0.00006 0.00018 0.00002 -0.00013 130 8D-1 0.00226 -0.00042 0.00003 -0.00015 0.00003 131 8D+2 -0.00049 -0.00231 0.00106 -0.00017 -0.00001 132 8D-2 -0.00004 -0.00105 -0.00072 0.00021 0.00004 133 7 Ag 1S 0.00007 0.00010 -0.00001 -0.00031 -0.00001 134 2S 0.00141 0.00568 -0.01850 0.00170 0.00031 135 3S -0.00633 -0.00615 0.00338 0.00455 -0.00251 136 4PX -0.00040 -0.00182 0.00031 -0.00014 0.00012 137 4PY -0.00034 0.00037 0.00248 -0.00014 -0.00012 138 4PZ 0.00060 -0.00023 0.00043 0.00000 0.00003 139 5PX -0.00008 0.00147 0.00172 0.00044 -0.00071 140 5PY -0.00117 -0.00204 -0.00026 0.00039 -0.00015 141 5PZ -0.00086 0.00018 -0.00056 0.00013 -0.00013 142 6PX -0.00389 0.00410 -0.00239 0.00227 0.00434 143 6PY -0.00176 -0.00244 -0.00042 0.00074 -0.00219 144 6PZ 0.00012 0.00039 0.00093 -0.00029 0.00018 145 7D 0 0.00077 0.00007 -0.00030 0.00019 0.00005 146 7D+1 0.00142 -0.00056 0.00030 -0.00029 0.00034 147 7D-1 0.00224 -0.00013 0.00078 -0.00005 0.00021 148 7D+2 0.00012 -0.00101 -0.00062 -0.00050 0.00012 149 7D-2 -0.00056 0.00132 -0.00061 0.00073 0.00007 150 8D 0 0.00000 -0.00039 0.00082 0.00002 0.00006 151 8D+1 0.00018 -0.00007 -0.00012 -0.00007 0.00014 152 8D-1 0.00048 0.00004 0.00001 0.00005 0.00000 153 8D+2 -0.00002 -0.00107 -0.00025 -0.00022 -0.00001 154 8D-2 0.00002 -0.00010 -0.00032 0.00025 0.00003 155 8 N 1S -0.00009 -0.00090 -0.00086 0.00003 0.00008 156 2S 0.00011 0.00231 0.00215 -0.00010 -0.00016 157 3S 0.00120 0.00397 0.00287 0.00040 -0.00038 158 4PX 0.00041 0.00407 0.00403 0.00015 -0.00030 159 4PY 0.00001 0.00012 -0.00018 -0.00001 -0.00003 160 4PZ 0.00008 0.00005 0.00000 0.00004 -0.00002 161 5PX -0.00087 0.00135 0.00422 -0.00083 -0.00041 162 5PY 0.00017 -0.00163 -0.00031 0.00003 -0.00003 163 5PZ -0.00010 -0.00016 -0.00014 0.00006 -0.00007 164 9 C 1S 0.00002 0.00008 -0.00012 0.00000 0.00000 165 2S 0.00002 -0.00016 0.00033 -0.00010 -0.00001 166 3S -0.00083 -0.00123 0.00163 0.00040 0.00023 167 4PX -0.00005 -0.00007 0.00050 -0.00009 -0.00002 168 4PY -0.00021 -0.00133 -0.00140 -0.00004 0.00012 169 4PZ 0.00022 -0.00023 -0.00010 0.00000 0.00010 170 5PX 0.00087 0.00021 0.00036 -0.00088 -0.00045 171 5PY -0.00114 -0.00172 -0.00078 -0.00009 0.00012 172 5PZ -0.00044 -0.00044 -0.00006 -0.00003 -0.00025 173 10 C 1S -0.00002 -0.00019 -0.00009 -0.00003 0.00000 174 2S 0.00005 0.00042 0.00028 0.00013 -0.00003 175 3S 0.00035 0.00214 0.00003 -0.00051 -0.00012 176 4PX 0.00012 0.00083 0.00039 0.00003 -0.00003 177 4PY 0.00001 -0.00003 0.00000 0.00005 0.00001 178 4PZ -0.00001 -0.00002 0.00002 0.00001 -0.00001 179 5PX 0.00064 0.00027 0.00111 -0.00088 -0.00045 180 5PY 0.00026 0.00068 -0.00052 0.00001 0.00019 181 5PZ 0.00021 0.00014 -0.00002 -0.00001 0.00015 182 11 C 1S -0.00001 -0.00016 -0.00014 -0.00002 0.00001 183 2S 0.00007 0.00038 0.00025 0.00003 -0.00005 184 3S -0.00064 0.00172 0.00239 -0.00040 -0.00003 185 4PX 0.00001 0.00036 0.00033 0.00004 -0.00002 186 4PY 0.00005 0.00027 -0.00005 -0.00010 -0.00002 187 4PZ -0.00016 0.00009 -0.00007 -0.00001 -0.00004 188 5PX 0.00019 -0.00023 -0.00062 0.00034 0.00003 189 5PY -0.00079 0.00108 -0.00066 0.00046 0.00052 190 5PZ -0.00034 0.00015 -0.00012 0.00006 -0.00004 191 12 C 1S 0.00000 -0.00006 -0.00018 -0.00007 -0.00001 192 2S 0.00003 0.00013 0.00037 0.00017 0.00001 193 3S 0.00005 0.00068 0.00215 -0.00034 -0.00011 194 4PX 0.00002 0.00014 0.00080 0.00020 -0.00003 195 4PY 0.00001 0.00004 0.00001 -0.00001 0.00002 196 4PZ -0.00001 -0.00002 -0.00004 -0.00002 0.00004 197 5PX -0.00083 0.00106 0.00077 0.00001 0.00036 198 5PY -0.00073 0.00177 0.00152 -0.00031 0.00017 199 5PZ 0.00007 0.00021 0.00016 -0.00005 0.00010 200 13 C 1S -0.00002 -0.00025 0.00007 0.00007 0.00003 201 2S 0.00004 0.00079 -0.00025 -0.00012 -0.00011 202 3S 0.00000 0.00238 0.00118 -0.00022 -0.00010 203 4PX 0.00009 0.00105 -0.00012 -0.00032 -0.00009 204 4PY 0.00015 0.00234 0.00159 -0.00018 -0.00018 205 4PZ 0.00026 0.00026 0.00025 -0.00004 0.00007 206 5PX -0.00061 0.00129 0.00130 0.00006 0.00033 207 5PY 0.00094 0.00028 -0.00200 0.00100 0.00004 208 5PZ -0.00009 0.00003 -0.00004 0.00008 -0.00009 209 14 H 1S 0.00000 -0.00008 -0.00004 0.00001 0.00000 210 2S 0.00017 -0.00056 -0.00076 0.00020 0.00003 211 15 H 1S -0.00003 -0.00028 -0.00010 -0.00002 -0.00001 212 2S -0.00065 -0.00192 -0.00181 -0.00003 0.00025 213 16 H 1S -0.00004 -0.00029 -0.00027 0.00001 0.00001 214 2S 0.00017 -0.00061 -0.00059 -0.00024 0.00004 215 17 H 1S -0.00002 -0.00034 -0.00030 0.00002 0.00005 216 2S 0.00002 -0.00149 -0.00151 0.00018 0.00011 217 18 H 1S 0.00000 -0.00003 -0.00028 -0.00011 -0.00001 218 2S -0.00021 -0.00223 -0.00126 -0.00054 0.00001 86 87 88 89 90 86 8D-1 0.05927 87 8D+2 -0.00013 0.05733 88 8D-2 0.00000 0.00044 0.05663 89 5 Ag 1S -0.00019 -0.00089 -0.00214 0.98748 90 2S -0.00040 0.00161 -0.00661 -0.01091 0.20811 91 3S -0.00200 -0.00407 -0.01964 -0.00061 0.06630 92 4PX -0.00035 -0.00249 0.00009 0.00127 0.02095 93 4PY 0.00053 0.00136 0.00366 0.00000 0.00001 94 4PZ 0.00196 -0.00029 -0.00038 0.00000 -0.00001 95 5PX 0.00089 0.00703 0.00471 0.00905 -0.01698 96 5PY -0.00184 -0.00435 -0.01174 0.00000 -0.00001 97 5PZ -0.00562 0.00096 0.00121 0.00000 0.00001 98 6PX -0.00040 -0.00252 0.00252 0.00003 0.00225 99 6PY -0.00168 -0.00038 -0.00105 0.00000 0.00000 100 6PZ -0.00130 0.00060 0.00018 0.00000 0.00000 101 7D 0 -0.00047 -0.00129 -0.00027 -0.00066 0.02744 102 7D+1 -0.00188 -0.00002 0.00031 0.00000 0.00002 103 7D-1 0.00172 0.00014 -0.00059 -0.00006 0.00442 104 7D+2 0.00037 0.00442 -0.00693 0.00060 0.00559 105 7D-2 -0.00045 -0.00349 -0.00239 0.00000 0.00000 106 8D 0 0.00017 -0.00018 0.00064 0.00297 0.00452 107 8D+1 0.00029 -0.00023 0.00004 0.00000 0.00000 108 8D-1 -0.00072 0.00017 0.00003 0.00044 0.00101 109 8D+2 0.00023 0.00066 -0.00179 -0.00008 0.00285 110 8D-2 0.00010 0.00016 0.00001 0.00000 0.00000 111 6 Ag 1S -0.00011 -0.00016 0.00017 0.00104 0.00102 112 2S 0.00078 0.00680 0.00313 0.00180 0.10921 113 3S 0.00094 0.00264 0.00198 -0.00098 0.01001 114 4PX 0.00002 -0.00023 -0.00085 -0.00018 -0.00691 115 4PY -0.00005 -0.00005 -0.00031 -0.00044 -0.01738 116 4PZ 0.00010 0.00002 -0.00001 0.00002 0.00140 117 5PX -0.00018 0.00024 0.00073 0.00408 0.01517 118 5PY -0.00007 -0.00048 0.00074 0.00373 0.01990 119 5PZ 0.00054 -0.00008 0.00001 -0.00010 -0.00138 120 6PX -0.00056 0.00114 0.00154 -0.00242 0.00542 121 6PY 0.00025 0.00053 0.00056 -0.00242 -0.00221 122 6PZ 0.00137 -0.00010 -0.00025 -0.00008 0.00172 123 7D 0 -0.00038 -0.00094 -0.00032 0.00030 -0.01064 124 7D+1 -0.00003 -0.00003 0.00006 0.00011 -0.00231 125 7D-1 0.00226 -0.00049 0.00005 0.00029 -0.00144 126 7D+2 -0.00042 -0.00231 0.00105 0.00207 0.00345 127 7D-2 -0.00003 -0.00106 -0.00072 0.00035 0.02733 128 8D 0 -0.00015 -0.00017 -0.00021 -0.00099 -0.00321 129 8D+1 -0.00003 0.00001 0.00004 -0.00023 -0.00045 130 8D-1 0.00103 -0.00016 0.00000 -0.00019 -0.00041 131 8D+2 -0.00016 -0.00085 0.00031 -0.00090 0.00161 132 8D-2 0.00000 -0.00031 -0.00042 0.00214 0.00662 133 7 Ag 1S 0.00009 0.00013 -0.00018 0.00124 -0.00034 134 2S 0.00068 0.00237 -0.00534 -0.00111 -0.03391 135 3S -0.00196 -0.00166 0.00100 0.00113 -0.00766 136 4PX -0.00004 -0.00057 -0.00031 0.00017 -0.00964 137 4PY 0.00004 0.00035 0.00036 0.00045 0.00585 138 4PZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 139 5PX -0.00007 0.00055 0.00071 0.00230 0.01872 140 5PY -0.00043 -0.00069 -0.00013 0.00010 -0.00808 141 5PZ -0.00012 0.00005 -0.00011 0.00025 0.00026 142 6PX -0.00109 0.00129 -0.00059 -0.00172 0.01215 143 6PY -0.00058 -0.00080 -0.00013 0.00183 0.00049 144 6PZ 0.00003 0.00010 0.00027 0.00000 0.00016 145 7D 0 -0.00003 -0.00010 0.00007 -0.00056 0.00309 146 7D+1 0.00015 -0.00003 0.00000 -0.00001 -0.00331 147 7D-1 0.00050 -0.00007 -0.00003 0.00032 0.00182 148 7D+2 -0.00009 -0.00099 -0.00047 -0.00091 -0.02023 149 7D-2 0.00002 0.00019 -0.00018 -0.00077 -0.00865 150 8D 0 -0.00006 -0.00015 0.00026 -0.00047 0.00175 151 8D+1 0.00000 0.00002 -0.00005 0.00019 -0.00122 152 8D-1 0.00013 0.00000 -0.00005 0.00013 0.00027 153 8D+2 -0.00004 -0.00052 -0.00017 -0.00003 -0.00637 154 8D-2 0.00004 -0.00009 -0.00009 0.00028 -0.00392 155 8 N 1S -0.00002 -0.00029 -0.00027 -0.00023 -0.00523 156 2S 0.00002 0.00071 0.00062 0.00037 0.01180 157 3S 0.00032 0.00117 0.00091 0.00021 0.02276 158 4PX 0.00012 0.00111 0.00111 0.00049 0.02436 159 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 4PZ -0.00001 0.00002 -0.00001 0.00000 0.00001 161 5PX -0.00026 0.00044 0.00129 0.00271 0.02006 162 5PY 0.00007 -0.00054 -0.00017 0.00000 0.00000 163 5PZ -0.00004 -0.00006 -0.00006 0.00000 0.00001 164 9 C 1S 0.00001 0.00003 -0.00005 -0.00004 -0.00008 165 2S -0.00001 -0.00009 0.00012 0.00013 0.00011 166 3S -0.00027 -0.00042 0.00048 0.00030 0.00532 167 4PX -0.00001 -0.00002 0.00013 0.00009 0.00035 168 4PY -0.00006 -0.00030 -0.00047 -0.00022 -0.00835 169 4PZ 0.00006 -0.00005 -0.00006 -0.00001 -0.00110 170 5PX 0.00027 -0.00006 -0.00003 -0.00019 0.00014 171 5PY -0.00029 -0.00047 -0.00029 0.00114 -0.00184 172 5PZ -0.00012 -0.00012 -0.00004 0.00015 -0.00020 173 10 C 1S -0.00001 -0.00007 -0.00003 0.00014 -0.00057 174 2S 0.00002 0.00016 0.00009 -0.00018 0.00193 175 3S 0.00012 0.00062 -0.00004 0.00013 0.00327 176 4PX 0.00001 0.00019 0.00014 0.00008 0.00395 177 4PY 0.00001 0.00003 -0.00004 0.00000 0.00004 178 4PZ 0.00001 0.00000 -0.00001 0.00002 0.00009 179 5PX 0.00019 0.00003 0.00030 0.00043 0.00377 180 5PY 0.00006 0.00023 -0.00010 -0.00035 -0.00259 181 5PZ 0.00007 0.00004 0.00000 -0.00004 -0.00029 182 11 C 1S -0.00001 -0.00006 -0.00003 0.00007 -0.00060 183 2S 0.00003 0.00013 0.00008 -0.00008 0.00133 184 3S -0.00019 0.00048 0.00073 0.00064 0.00910 185 4PX 0.00002 0.00008 0.00005 -0.00005 0.00139 186 4PY -0.00001 -0.00003 0.00000 0.00000 0.00000 187 4PZ -0.00004 0.00001 0.00000 0.00000 0.00000 188 5PX 0.00006 -0.00010 -0.00019 -0.00052 -0.00124 189 5PY -0.00024 0.00036 -0.00014 0.00000 0.00000 190 5PZ -0.00010 0.00005 -0.00002 0.00000 0.00000 191 12 C 1S -0.00001 -0.00001 -0.00002 0.00014 -0.00057 192 2S 0.00002 0.00004 0.00008 -0.00018 0.00192 193 3S 0.00003 0.00026 0.00058 0.00013 0.00327 194 4PX 0.00004 0.00019 0.00023 0.00008 0.00395 195 4PY -0.00001 0.00003 -0.00002 0.00000 -0.00004 196 4PZ 0.00001 0.00000 0.00003 -0.00002 -0.00009 197 5PX -0.00024 0.00040 0.00026 0.00043 0.00377 198 5PY -0.00023 0.00052 0.00047 0.00035 0.00259 199 5PZ 0.00003 0.00006 0.00007 0.00004 0.00029 200 13 C 1S 0.00000 -0.00010 -0.00002 -0.00004 -0.00008 201 2S 0.00001 0.00027 -0.00001 0.00013 0.00011 202 3S -0.00002 0.00067 0.00051 0.00030 0.00532 203 4PX -0.00002 0.00016 0.00001 0.00009 0.00035 204 4PY 0.00001 0.00059 0.00046 0.00022 0.00835 205 4PZ 0.00007 0.00008 0.00011 0.00001 0.00110 206 5PX -0.00018 0.00046 0.00043 -0.00019 0.00014 207 5PY 0.00029 0.00004 -0.00058 -0.00114 0.00184 208 5PZ -0.00002 0.00001 0.00000 -0.00015 0.00020 209 14 H 1S 0.00000 0.00000 0.00001 0.00001 -0.00009 210 2S 0.00005 -0.00015 -0.00022 -0.00031 -0.00199 211 15 H 1S -0.00001 -0.00012 -0.00001 0.00002 -0.00134 212 2S -0.00015 -0.00052 -0.00053 0.00056 -0.00729 213 16 H 1S -0.00001 -0.00008 -0.00008 -0.00012 -0.00184 214 2S 0.00005 -0.00017 -0.00016 -0.00012 -0.00435 215 17 H 1S -0.00001 -0.00012 -0.00012 -0.00012 -0.00184 216 2S 0.00001 -0.00043 -0.00047 -0.00012 -0.00435 217 18 H 1S -0.00002 -0.00007 -0.00008 0.00002 -0.00134 218 2S -0.00008 -0.00066 -0.00043 0.00056 -0.00729 91 92 93 94 95 91 3S 0.05713 92 4PX 0.01323 1.00039 93 4PY 0.00000 0.00000 1.00093 94 4PZ 0.00000 0.00000 -0.00017 0.99820 95 5PX -0.01486 -0.00151 0.00000 0.00000 0.00826 96 5PY -0.00001 0.00000 -0.00555 0.00073 0.00000 97 5PZ 0.00001 0.00000 0.00085 0.00507 0.00000 98 6PX -0.00691 -0.00182 0.00000 0.00000 0.00139 99 6PY 0.00001 0.00000 0.00382 -0.00076 0.00000 100 6PZ 0.00000 0.00000 -0.00078 -0.00158 0.00000 101 7D 0 0.10831 -0.00009 0.00000 0.00000 -0.02703 102 7D+1 0.00011 0.00000 -0.00026 -0.00010 -0.00003 103 7D-1 0.02002 -0.00004 0.00000 0.00000 -0.00279 104 7D+2 0.02571 0.00082 0.00000 0.00000 0.01529 105 7D-2 0.00001 0.00000 -0.00004 -0.00018 -0.00001 106 8D 0 0.02790 -0.00080 0.00000 0.00000 -0.00686 107 8D+1 0.00003 0.00000 -0.00020 -0.00092 -0.00001 108 8D-1 0.00539 -0.00015 0.00000 0.00000 -0.00071 109 8D+2 0.00738 -0.00014 0.00000 0.00000 0.00399 110 8D-2 0.00000 0.00000 0.00039 -0.00015 0.00000 111 6 Ag 1S -0.00162 0.00018 0.00026 -0.00002 -0.00074 112 2S 0.02164 0.00998 0.01193 -0.00057 -0.00791 113 3S -0.01510 0.00063 -0.00004 -0.00012 0.00140 114 4PX 0.00059 -0.00008 0.00242 -0.00017 -0.00108 115 4PY -0.00233 -0.00076 0.00101 -0.00012 0.00016 116 4PZ 0.00006 0.00009 0.00005 -0.00034 -0.00003 117 5PX 0.00059 -0.00114 -0.00516 0.00033 0.00138 118 5PY -0.00072 0.00004 -0.00380 0.00023 0.00004 119 5PZ 0.00084 -0.00014 -0.00006 -0.00002 0.00003 120 6PX -0.00019 -0.00014 0.00417 -0.00064 0.00197 121 6PY -0.00546 -0.00067 0.00115 -0.00030 0.00192 122 6PZ 0.00102 0.00017 0.00047 0.00048 -0.00026 123 7D 0 -0.04933 -0.00462 -0.00887 0.00203 0.01007 124 7D+1 -0.01071 -0.00019 -0.00261 -0.00456 0.00212 125 7D-1 -0.00753 -0.00175 -0.00261 -0.00830 0.00334 126 7D+2 -0.01561 -0.01246 -0.00744 0.00131 0.02581 127 7D-2 0.07262 0.00143 0.01917 -0.00198 -0.01699 128 8D 0 -0.01320 -0.00086 -0.00177 0.00045 0.00274 129 8D+1 -0.00316 0.00005 -0.00051 -0.00103 0.00061 130 8D-1 -0.00204 -0.00035 -0.00053 -0.00196 0.00091 131 8D+2 -0.00409 -0.00249 -0.00136 0.00029 0.00703 132 8D-2 0.01964 -0.00009 0.00366 -0.00039 -0.00470 133 7 Ag 1S 0.00112 -0.00037 0.00008 -0.00002 -0.00125 134 2S -0.00765 0.00180 0.01217 -0.00072 -0.00547 135 3S 0.00180 -0.00253 -0.00045 -0.00025 0.00030 136 4PX 0.00232 -0.00054 -0.00120 0.00009 -0.00160 137 4PY 0.00285 -0.00050 0.00026 -0.00002 0.00058 138 4PZ 0.00024 -0.00005 -0.00019 -0.00008 -0.00003 139 5PX 0.00489 -0.00035 0.00073 -0.00018 0.00097 140 5PY -0.00386 -0.00022 -0.00194 0.00007 -0.00029 141 5PZ 0.00054 -0.00013 0.00012 0.00027 0.00006 142 6PX 0.00472 0.00073 0.00290 -0.00084 0.00018 143 6PY 0.00191 -0.00037 -0.00300 0.00037 -0.00066 144 6PZ -0.00017 -0.00016 0.00015 -0.00001 0.00034 145 7D 0 0.01669 0.00036 0.00026 -0.00029 0.00032 146 7D+1 0.01708 0.00015 -0.00047 -0.00059 -0.00464 147 7D-1 -0.00306 -0.00015 0.00037 -0.00041 0.00024 148 7D+2 -0.01375 0.00170 -0.00194 0.00016 -0.00233 149 7D-2 0.00222 0.00115 0.00228 -0.00018 -0.00412 150 8D 0 0.00482 0.00036 0.00008 -0.00003 -0.00006 151 8D+1 0.00494 -0.00011 -0.00015 -0.00005 -0.00124 152 8D-1 -0.00106 -0.00009 0.00005 -0.00007 0.00014 153 8D+2 -0.00405 0.00029 -0.00076 0.00006 -0.00056 154 8D-2 -0.00004 -0.00008 0.00034 -0.00002 -0.00089 155 8 N 1S -0.00305 0.00006 0.00000 0.00000 -0.00033 156 2S 0.00567 0.00005 0.00000 0.00000 0.00112 157 3S 0.01126 -0.00035 0.00000 0.00000 0.00173 158 4PX 0.02299 -0.00054 0.00000 0.00000 0.00195 159 4PY 0.00000 0.00000 0.00006 0.00000 0.00000 160 4PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 161 5PX 0.01183 -0.00147 0.00000 0.00000 0.00232 162 5PY 0.00000 0.00000 -0.00035 0.00010 0.00000 163 5PZ 0.00000 0.00000 -0.00006 0.00005 0.00000 164 9 C 1S 0.00024 -0.00004 0.00012 -0.00001 0.00033 165 2S -0.00148 0.00007 -0.00029 0.00002 -0.00035 166 3S -0.00004 -0.00019 -0.00098 0.00005 -0.00002 167 4PX -0.00540 0.00020 -0.00039 0.00003 -0.00050 168 4PY -0.00526 0.00001 0.00030 0.00000 -0.00004 169 4PZ -0.00205 -0.00001 -0.00003 -0.00006 0.00022 170 5PX 0.00080 0.00096 -0.00045 0.00016 -0.00050 171 5PY 0.00002 -0.00041 0.00052 -0.00004 0.00024 172 5PZ -0.00062 -0.00003 0.00006 -0.00007 0.00012 173 10 C 1S -0.00156 0.00000 -0.00005 0.00000 -0.00024 174 2S 0.00283 -0.00006 0.00011 -0.00001 0.00040 175 3S 0.00415 0.00070 0.00036 0.00000 0.00020 176 4PX 0.00643 -0.00012 0.00024 -0.00002 0.00032 177 4PY 0.00027 -0.00002 0.00000 0.00000 -0.00012 178 4PZ -0.00120 -0.00001 -0.00001 0.00001 0.00019 179 5PX 0.00252 0.00013 -0.00010 0.00011 0.00028 180 5PY -0.00150 -0.00013 0.00012 -0.00004 -0.00005 181 5PZ -0.00060 -0.00002 0.00000 0.00002 0.00006 182 11 C 1S -0.00028 -0.00003 0.00000 0.00000 -0.00009 183 2S 0.00051 -0.00001 0.00000 0.00000 0.00009 184 3S 0.00365 0.00032 0.00000 0.00000 0.00018 185 4PX -0.00043 0.00006 0.00000 0.00000 0.00015 186 4PY 0.00000 0.00000 0.00016 -0.00002 0.00000 187 4PZ 0.00000 0.00000 0.00007 0.00006 0.00000 188 5PX -0.00050 0.00018 0.00000 0.00000 -0.00037 189 5PY 0.00000 0.00000 0.00045 -0.00015 0.00000 190 5PZ 0.00000 0.00000 0.00010 -0.00001 0.00000 191 12 C 1S -0.00156 0.00000 0.00005 0.00000 -0.00024 192 2S 0.00283 -0.00006 -0.00011 0.00001 0.00040 193 3S 0.00415 0.00070 -0.00035 0.00000 0.00019 194 4PX 0.00644 -0.00012 -0.00024 0.00002 0.00032 195 4PY -0.00027 0.00002 0.00000 0.00000 0.00012 196 4PZ 0.00121 0.00001 -0.00001 0.00001 -0.00019 197 5PX 0.00252 0.00013 0.00010 -0.00011 0.00028 198 5PY 0.00150 0.00013 0.00012 -0.00005 0.00005 199 5PZ 0.00060 0.00002 0.00000 0.00002 -0.00006 200 13 C 1S 0.00024 -0.00004 -0.00012 0.00001 0.00033 201 2S -0.00148 0.00007 0.00029 -0.00002 -0.00035 202 3S -0.00004 -0.00019 0.00098 -0.00005 -0.00002 203 4PX -0.00541 0.00020 0.00039 -0.00003 -0.00050 204 4PY 0.00526 -0.00001 0.00030 0.00000 0.00004 205 4PZ 0.00203 0.00001 -0.00003 -0.00006 -0.00021 206 5PX 0.00080 0.00096 0.00045 -0.00016 -0.00049 207 5PY -0.00002 0.00041 0.00052 -0.00004 -0.00024 208 5PZ 0.00062 0.00004 0.00006 -0.00007 -0.00012 209 14 H 1S 0.00108 -0.00004 0.00000 0.00000 -0.00001 210 2S 0.00083 0.00003 0.00000 0.00000 -0.00024 211 15 H 1S -0.00208 0.00004 -0.00017 0.00001 -0.00056 212 2S -0.00430 -0.00044 0.00055 -0.00007 -0.00054 213 16 H 1S -0.00137 0.00002 0.00001 0.00000 0.00004 214 2S -0.00298 -0.00010 0.00001 0.00001 -0.00010 215 17 H 1S -0.00137 0.00002 -0.00001 0.00000 0.00004 216 2S -0.00298 -0.00010 -0.00001 -0.00001 -0.00010 217 18 H 1S -0.00209 0.00004 0.00017 -0.00001 -0.00056 218 2S -0.00431 -0.00044 -0.00055 0.00007 -0.00054 96 97 98 99 100 96 5PY 0.01442 97 5PZ -0.00077 0.00231 98 6PX 0.00000 0.00000 0.00300 99 6PY 0.00390 0.00066 0.00000 0.01019 100 6PZ 0.00005 0.00023 0.00000 -0.00077 0.00085 101 7D 0 0.00000 0.00001 -0.03601 0.00001 0.00000 102 7D+1 -0.00374 0.00666 -0.00003 -0.00594 0.02096 103 7D-1 -0.00002 0.00000 -0.00239 0.00001 0.00000 104 7D+2 -0.00001 0.00000 0.00227 -0.00004 0.00001 105 7D-2 0.03756 -0.00214 -0.00001 0.05938 -0.00419 106 8D 0 0.00000 0.00000 -0.00986 0.00000 0.00000 107 8D+1 -0.00108 0.00152 -0.00001 -0.00175 0.00587 108 8D-1 -0.00001 0.00000 -0.00057 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00080 -0.00001 0.00000 110 8D-2 0.01024 -0.00060 0.00000 0.01656 -0.00112 111 6 Ag 1S -0.00587 0.00049 0.00073 0.00457 -0.00023 112 2S -0.02194 0.00121 0.00231 -0.00011 -0.00151 113 3S 0.00031 0.00026 0.00391 0.00528 -0.00106 114 4PX -0.00467 0.00041 -0.00095 0.00396 -0.00067 115 4PY -0.00369 0.00030 -0.00076 0.00018 0.00008 116 4PZ -0.00006 0.00000 -0.00002 0.00046 0.00045 117 5PX 0.00535 -0.00035 0.00128 0.00087 0.00016 118 5PY 0.00376 -0.00019 0.00142 0.00441 -0.00045 119 5PZ 0.00015 -0.00011 -0.00020 -0.00102 -0.00034 120 6PX 0.00152 0.00072 -0.00071 0.00538 -0.00064 121 6PY 0.00286 0.00031 0.00016 0.00301 -0.00032 122 6PZ -0.00056 -0.00034 -0.00014 0.00024 -0.00041 123 7D 0 0.02382 -0.00491 0.01018 0.00364 0.00138 124 7D+1 0.00591 0.01293 -0.00267 0.01867 -0.00307 125 7D-1 0.00652 0.02001 -0.00126 0.00621 0.00494 126 7D+2 0.01552 -0.00339 -0.00910 0.00276 -0.00239 127 7D-2 -0.04247 0.00442 -0.00924 -0.00375 0.00065 128 8D 0 0.00682 -0.00138 0.00264 0.00087 0.00044 129 8D+1 0.00164 0.00359 -0.00074 0.00541 -0.00084 130 8D-1 0.00185 0.00562 -0.00040 0.00167 0.00130 131 8D+2 0.00436 -0.00096 -0.00252 0.00040 -0.00060 132 8D-2 -0.01174 0.00122 -0.00252 -0.00106 0.00018 133 7 Ag 1S -0.00172 0.00029 -0.00065 0.00116 -0.00001 134 2S -0.02204 0.00140 -0.00480 -0.00556 -0.00117 135 3S -0.00615 0.00078 -0.00336 -0.00241 -0.00077 136 4PX 0.00099 -0.00006 -0.00118 0.00316 -0.00035 137 4PY -0.00056 0.00010 0.00062 -0.00023 0.00021 138 4PZ 0.00038 0.00027 0.00002 0.00043 -0.00005 139 5PX -0.00325 0.00038 -0.00044 -0.00039 -0.00039 140 5PY 0.00281 -0.00017 -0.00056 -0.00045 0.00001 141 5PZ -0.00062 -0.00054 -0.00024 -0.00066 0.00011 142 6PX -0.00033 0.00118 -0.00050 0.00534 -0.00089 143 6PY 0.00032 -0.00045 -0.00021 -0.00178 0.00034 144 6PZ 0.00044 0.00005 -0.00005 0.00040 0.00024 145 7D 0 -0.00158 -0.00018 -0.00305 0.00587 0.00092 146 7D+1 -0.00160 -0.00113 -0.00038 -0.01999 -0.00268 147 7D-1 -0.00132 -0.00098 -0.00040 0.00509 -0.00291 148 7D+2 0.00158 0.00044 -0.00093 0.00893 -0.00019 149 7D-2 -0.00129 0.00091 -0.00056 -0.00962 0.00063 150 8D 0 -0.00018 -0.00012 -0.00074 0.00171 0.00030 151 8D+1 -0.00052 -0.00045 -0.00014 -0.00576 -0.00071 152 8D-1 -0.00035 -0.00030 -0.00012 0.00142 -0.00079 153 8D+2 0.00066 0.00011 -0.00038 0.00272 -0.00008 154 8D-2 -0.00012 0.00021 -0.00019 -0.00271 0.00016 155 8 N 1S 0.00000 0.00000 0.00107 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00155 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00251 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00598 0.00001 0.00001 159 4PY 0.00010 -0.00003 0.00000 0.01157 -0.00283 160 4PZ 0.00048 0.00015 0.00000 -0.00127 0.00006 161 5PX 0.00000 0.00000 -0.00247 0.00001 0.00000 162 5PY 0.00074 -0.00011 0.00000 -0.00376 0.00083 163 5PZ 0.00028 0.00000 0.00000 -0.00176 0.00029 164 9 C 1S -0.00024 0.00001 -0.00047 0.00251 -0.00054 165 2S 0.00037 -0.00001 0.00087 -0.00347 0.00086 166 3S 0.00190 -0.00011 0.00110 -0.00648 0.00158 167 4PX 0.00172 -0.00018 0.00399 -0.01082 0.00182 168 4PY -0.00139 0.00010 -0.00013 -0.00164 0.00095 169 4PZ 0.00015 0.00017 -0.00074 -0.00177 0.00030 170 5PX 0.00079 -0.00016 0.00000 -0.00335 0.00083 171 5PY -0.00109 0.00007 -0.00029 -0.00229 0.00043 172 5PZ -0.00002 0.00010 -0.00033 -0.00072 0.00012 173 10 C 1S 0.00012 -0.00001 0.00022 -0.00039 0.00007 174 2S -0.00025 0.00001 -0.00060 0.00112 -0.00025 175 3S -0.00079 0.00006 -0.00122 0.00074 0.00001 176 4PX -0.00151 0.00018 -0.00368 0.00750 -0.00102 177 4PY 0.00012 -0.00003 0.00072 -0.00750 0.00139 178 4PZ 0.00003 -0.00003 -0.00059 -0.00131 0.00010 179 5PX -0.00005 -0.00010 -0.00055 0.00036 -0.00009 180 5PY -0.00001 0.00005 0.00021 0.00153 -0.00031 181 5PZ 0.00000 -0.00003 -0.00023 0.00020 -0.00009 182 11 C 1S 0.00000 0.00000 -0.00053 0.00001 0.00000 183 2S 0.00000 0.00000 0.00098 -0.00001 0.00000 184 3S 0.00000 0.00000 0.00083 -0.00001 0.00000 185 4PX 0.00000 0.00000 0.00222 -0.00001 0.00000 186 4PY -0.00122 0.00018 0.00000 0.01138 -0.00172 187 4PZ -0.00033 -0.00012 0.00000 0.00157 -0.00041 188 5PX 0.00000 0.00000 0.00018 0.00000 0.00000 189 5PY -0.00078 0.00021 0.00000 0.00216 -0.00027 190 5PZ -0.00020 -0.00003 0.00000 0.00036 -0.00009 191 12 C 1S -0.00012 0.00001 0.00022 0.00039 -0.00007 192 2S 0.00025 -0.00001 -0.00060 -0.00112 0.00025 193 3S 0.00079 -0.00006 -0.00122 -0.00074 0.00000 194 4PX 0.00151 -0.00018 -0.00367 -0.00749 0.00103 195 4PY 0.00012 -0.00003 -0.00071 -0.00749 0.00139 196 4PZ 0.00003 -0.00003 0.00059 -0.00124 0.00008 197 5PX 0.00005 0.00010 -0.00055 -0.00036 0.00009 198 5PY -0.00001 0.00005 -0.00021 0.00153 -0.00031 199 5PZ -0.00001 -0.00003 0.00023 0.00023 -0.00009 200 13 C 1S 0.00023 -0.00001 -0.00047 -0.00251 0.00054 201 2S -0.00037 0.00001 0.00087 0.00346 -0.00087 202 3S -0.00190 0.00011 0.00110 0.00648 -0.00158 203 4PX -0.00172 0.00018 0.00398 0.01080 -0.00183 204 4PY -0.00139 0.00010 0.00013 -0.00165 0.00095 205 4PZ 0.00014 0.00017 0.00075 -0.00168 0.00028 206 5PX -0.00079 0.00016 0.00000 0.00335 -0.00084 207 5PY -0.00109 0.00007 0.00029 -0.00229 0.00043 208 5PZ -0.00002 0.00010 0.00033 -0.00068 0.00011 209 14 H 1S 0.00000 0.00000 -0.00120 0.00000 0.00000 210 2S 0.00000 0.00000 -0.00155 0.00001 0.00000 211 15 H 1S 0.00091 -0.00009 0.00182 -0.00346 0.00035 212 2S -0.00054 0.00004 0.00151 -0.00204 -0.00004 213 16 H 1S 0.00010 -0.00001 0.00054 0.00229 -0.00048 214 2S 0.00009 -0.00002 0.00079 0.00280 -0.00057 215 17 H 1S -0.00010 0.00001 0.00054 -0.00228 0.00048 216 2S -0.00009 0.00001 0.00079 -0.00280 0.00057 217 18 H 1S -0.00091 0.00009 0.00182 0.00345 -0.00035 218 2S 0.00054 -0.00004 0.00151 0.00204 0.00003 101 102 103 104 105 101 7D 0 0.75389 102 7D+1 0.00000 0.75387 103 7D-1 -0.00021 0.00000 0.75478 104 7D+2 -0.00034 0.00001 -0.00117 0.74120 105 7D-2 0.00000 0.00069 0.00000 0.00000 0.74880 106 8D 0 0.20721 0.00000 -0.00056 -0.00046 0.00000 107 8D+1 0.00000 0.21178 0.00000 0.00000 0.00039 108 8D-1 -0.00053 0.00000 0.21040 -0.00055 0.00000 109 8D+2 -0.00085 0.00000 -0.00050 0.20483 0.00000 110 8D-2 0.00000 0.00067 0.00000 0.00000 0.20791 111 6 Ag 1S 0.00043 0.00005 -0.00020 -0.00064 -0.00152 112 2S -0.01103 -0.00259 -0.00406 -0.02693 0.01499 113 3S -0.04906 -0.01554 -0.00521 -0.05099 0.04894 114 4PX 0.00485 0.00050 0.00185 0.01343 -0.00624 115 4PY 0.00854 0.00190 0.00237 0.00430 -0.01785 116 4PZ -0.00193 0.00447 0.00834 -0.00107 0.00158 117 5PX -0.01373 -0.00129 -0.00485 -0.02132 0.01116 118 5PY -0.02030 -0.00672 -0.00562 -0.01797 0.04189 119 5PZ 0.00483 -0.00976 -0.02092 0.00336 -0.00390 120 6PX 0.00195 -0.00473 -0.00359 0.00691 0.01631 121 6PY -0.01042 -0.00531 -0.00520 -0.00875 0.00456 122 6PZ 0.00157 -0.00508 -0.00331 0.00189 0.00037 123 7D 0 -0.01266 -0.00326 -0.00536 -0.00320 0.00876 124 7D+1 -0.00303 0.00060 0.01545 -0.00382 0.00168 125 7D-1 -0.00561 0.01624 0.02102 -0.00097 0.00506 126 7D+2 -0.00660 -0.00386 -0.00154 0.01653 0.02897 127 7D-2 0.00650 0.00102 0.00456 0.02816 -0.01101 128 8D 0 -0.00088 -0.00022 -0.00049 0.00091 0.00035 129 8D+1 -0.00027 -0.00010 0.00104 -0.00068 0.00044 130 8D-1 -0.00047 0.00188 0.00172 0.00036 0.00045 131 8D+2 -0.00129 0.00001 0.00014 0.00441 0.00350 132 8D-2 0.00027 0.00031 0.00059 0.00694 -0.00238 133 7 Ag 1S -0.00037 -0.00004 -0.00011 -0.00017 -0.00099 134 2S 0.00378 0.00120 0.00038 -0.00368 -0.01975 135 3S 0.01513 -0.01619 -0.00415 0.00692 -0.00938 136 4PX -0.00023 -0.00009 -0.00051 -0.00231 -0.00035 137 4PY -0.00022 -0.00007 0.00033 0.00149 -0.00173 138 4PZ -0.00022 0.00060 0.00032 -0.00020 0.00001 139 5PX 0.00092 -0.00240 -0.00088 0.00421 -0.00048 140 5PY -0.00105 -0.00280 -0.00140 0.00079 0.00418 141 5PZ 0.00022 0.00130 0.00018 0.00064 0.00063 142 6PX -0.00136 -0.01210 -0.00539 0.00572 0.00596 143 6PY 0.00433 0.00194 0.00321 -0.00275 -0.00259 144 6PZ 0.00030 0.00323 0.00233 0.00012 0.00029 145 7D 0 -0.00015 0.00047 0.00060 0.00064 0.00240 146 7D+1 -0.00016 0.00198 0.00185 -0.00105 -0.00061 147 7D-1 0.00005 0.00226 -0.00039 0.00029 -0.00081 148 7D+2 0.00201 0.00027 -0.00075 -0.00199 -0.00063 149 7D-2 0.00218 0.00010 0.00035 -0.00527 -0.00523 150 8D 0 0.00033 0.00055 0.00038 -0.00030 0.00052 151 8D+1 -0.00009 0.00140 0.00099 -0.00018 0.00020 152 8D-1 0.00002 0.00119 0.00018 0.00013 -0.00015 153 8D+2 0.00073 -0.00012 -0.00038 -0.00125 -0.00040 154 8D-2 0.00059 -0.00041 -0.00024 -0.00122 -0.00185 155 8 N 1S 0.00016 0.00000 -0.00010 -0.00092 0.00000 156 2S -0.00040 0.00000 0.00028 0.00199 0.00000 157 3S 0.00088 0.00000 0.00002 0.00299 0.00000 158 4PX -0.00080 0.00000 0.00047 0.00416 0.00000 159 4PY 0.00000 -0.00003 0.00000 0.00000 0.00003 160 4PZ 0.00000 0.00008 0.00000 0.00000 0.00002 161 5PX -0.00475 -0.00001 0.00049 0.00914 0.00000 162 5PY 0.00000 0.00047 0.00000 0.00000 -0.00012 163 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00006 164 9 C 1S -0.00006 0.00002 -0.00002 0.00006 -0.00023 165 2S -0.00004 0.00001 -0.00012 0.00001 0.00053 166 3S 0.00078 -0.00059 0.00094 0.00113 0.00205 167 4PX 0.00031 -0.00008 0.00003 -0.00027 0.00072 168 4PY -0.00005 0.00003 -0.00016 -0.00110 -0.00086 169 4PZ -0.00001 0.00041 0.00000 -0.00014 -0.00001 170 5PX -0.00096 0.00137 -0.00049 -0.00056 -0.00022 171 5PY -0.00230 -0.00035 0.00040 0.00253 -0.00094 172 5PZ -0.00034 -0.00024 -0.00015 0.00033 -0.00024 173 10 C 1S 0.00006 -0.00001 -0.00002 -0.00016 0.00009 174 2S 0.00014 -0.00001 0.00006 0.00031 -0.00023 175 3S -0.00156 0.00026 -0.00042 0.00035 -0.00033 176 4PX -0.00024 0.00006 0.00004 0.00073 -0.00045 177 4PY -0.00006 0.00001 -0.00002 0.00004 -0.00002 178 4PZ -0.00001 0.00000 -0.00001 0.00002 0.00002 179 5PX -0.00180 0.00126 -0.00016 0.00165 -0.00114 180 5PY 0.00013 -0.00019 -0.00044 -0.00106 0.00038 181 5PZ 0.00003 0.00018 0.00001 -0.00013 0.00013 182 11 C 1S 0.00001 0.00000 -0.00002 -0.00012 0.00000 183 2S 0.00008 0.00000 -0.00001 0.00014 0.00000 184 3S -0.00073 0.00000 0.00077 0.00265 0.00000 185 4PX 0.00003 0.00000 0.00004 0.00022 0.00000 186 4PY 0.00000 0.00010 0.00000 0.00000 -0.00039 187 4PZ 0.00000 -0.00029 0.00000 0.00000 -0.00012 188 5PX 0.00162 0.00000 0.00013 -0.00136 0.00000 189 5PY 0.00000 -0.00135 0.00000 0.00000 0.00092 190 5PZ 0.00000 -0.00050 0.00000 0.00000 0.00000 191 12 C 1S 0.00006 0.00001 -0.00002 -0.00016 -0.00009 192 2S 0.00014 0.00000 0.00006 0.00031 0.00023 193 3S -0.00156 -0.00026 -0.00042 0.00035 0.00033 194 4PX -0.00024 -0.00006 0.00004 0.00073 0.00045 195 4PY 0.00006 0.00001 0.00002 -0.00004 -0.00002 196 4PZ 0.00001 0.00000 0.00001 -0.00002 0.00002 197 5PX -0.00180 -0.00126 -0.00016 0.00165 0.00114 198 5PY -0.00013 -0.00020 0.00044 0.00106 0.00038 199 5PZ -0.00003 0.00018 -0.00001 0.00013 0.00013 200 13 C 1S -0.00006 -0.00002 -0.00002 0.00005 0.00023 201 2S -0.00004 -0.00001 -0.00012 0.00001 -0.00053 202 3S 0.00078 0.00058 0.00094 0.00113 -0.00205 203 4PX 0.00031 0.00008 0.00003 -0.00027 -0.00072 204 4PY 0.00005 0.00003 0.00016 0.00110 -0.00086 205 4PZ 0.00001 0.00041 0.00000 0.00014 -0.00001 206 5PX -0.00097 -0.00137 -0.00048 -0.00056 0.00022 207 5PY 0.00230 -0.00033 -0.00040 -0.00253 -0.00094 208 5PZ 0.00034 -0.00024 0.00015 -0.00033 -0.00024 209 14 H 1S -0.00004 0.00000 -0.00001 0.00001 0.00000 210 2S 0.00071 0.00000 -0.00003 -0.00095 0.00000 211 15 H 1S 0.00019 -0.00003 -0.00003 -0.00038 0.00034 212 2S -0.00134 -0.00030 0.00002 0.00045 -0.00098 213 16 H 1S 0.00012 -0.00001 -0.00002 -0.00032 -0.00004 214 2S -0.00037 0.00027 -0.00023 -0.00052 -0.00023 215 17 H 1S 0.00012 0.00001 -0.00002 -0.00032 0.00004 216 2S -0.00037 -0.00027 -0.00023 -0.00053 0.00023 217 18 H 1S 0.00019 0.00003 -0.00003 -0.00038 -0.00034 218 2S -0.00133 0.00029 0.00001 0.00045 0.00098 106 107 108 109 110 106 8D 0 0.05708 107 8D+1 0.00000 0.05957 108 8D-1 -0.00029 0.00000 0.05875 109 8D+2 -0.00036 0.00000 -0.00021 0.05666 110 8D-2 0.00000 0.00024 0.00000 0.00000 0.05785 111 6 Ag 1S -0.00094 -0.00019 -0.00031 -0.00144 0.00192 112 2S -0.00385 -0.00060 -0.00112 -0.00702 0.00258 113 3S -0.01310 -0.00443 -0.00119 -0.01392 0.01304 114 4PX 0.00093 0.00007 0.00034 0.00256 -0.00115 115 4PY 0.00167 0.00037 0.00044 0.00041 -0.00321 116 4PZ -0.00040 0.00108 0.00187 -0.00022 0.00026 117 5PX -0.00402 -0.00036 -0.00137 -0.00567 0.00321 118 5PY -0.00568 -0.00190 -0.00152 -0.00484 0.01150 119 5PZ 0.00132 -0.00276 -0.00580 0.00093 -0.00104 120 6PX 0.00052 -0.00138 -0.00111 0.00184 0.00433 121 6PY -0.00267 -0.00154 -0.00145 -0.00243 0.00115 122 6PZ 0.00040 -0.00134 -0.00093 0.00053 0.00008 123 7D 0 -0.00067 -0.00048 -0.00039 0.00038 0.00120 124 7D+1 0.00000 -0.00026 0.00054 -0.00083 0.00027 125 7D-1 -0.00048 0.00170 0.00162 0.00019 0.00059 126 7D+2 -0.00111 -0.00029 0.00004 0.00255 0.00390 127 7D-2 -0.00090 0.00009 0.00056 0.00735 -0.00061 128 8D 0 0.00054 0.00006 0.00017 0.00059 -0.00021 129 8D+1 0.00016 -0.00014 -0.00077 -0.00012 0.00007 130 8D-1 0.00017 -0.00029 -0.00072 0.00023 -0.00010 131 8D+2 -0.00018 0.00023 0.00017 0.00066 -0.00016 132 8D-2 -0.00064 0.00003 -0.00003 0.00179 0.00001 133 7 Ag 1S -0.00042 -0.00012 -0.00006 0.00024 0.00008 134 2S 0.00223 0.00049 0.00017 -0.00197 -0.00734 135 3S 0.00442 -0.00458 -0.00124 0.00148 -0.00315 136 4PX -0.00027 -0.00010 -0.00011 -0.00032 0.00046 137 4PY -0.00031 -0.00004 0.00004 0.00055 -0.00037 138 4PZ -0.00006 0.00007 0.00001 0.00000 0.00006 139 5PX 0.00014 -0.00063 -0.00032 0.00105 -0.00056 140 5PY -0.00003 -0.00081 -0.00033 0.00007 0.00116 141 5PZ 0.00004 0.00045 0.00015 0.00012 0.00012 142 6PX -0.00058 -0.00354 -0.00159 0.00171 0.00167 143 6PY 0.00115 0.00058 0.00095 -0.00080 -0.00057 144 6PZ 0.00008 0.00086 0.00065 0.00002 0.00009 145 7D 0 0.00039 0.00028 0.00028 0.00011 0.00106 146 7D+1 -0.00046 0.00151 0.00094 0.00005 0.00033 147 7D-1 -0.00004 0.00121 0.00017 0.00016 -0.00002 148 7D+2 0.00063 -0.00017 -0.00040 -0.00106 -0.00008 149 7D-2 -0.00011 -0.00022 -0.00019 -0.00130 -0.00231 150 8D 0 0.00020 0.00020 0.00015 -0.00008 0.00029 151 8D+1 -0.00015 0.00068 0.00043 0.00003 0.00019 152 8D-1 0.00000 0.00051 0.00012 0.00006 0.00001 153 8D+2 0.00024 -0.00010 -0.00017 -0.00051 -0.00010 154 8D-2 0.00000 -0.00018 -0.00014 -0.00030 -0.00077 155 8 N 1S 0.00019 0.00000 -0.00002 -0.00036 0.00000 156 2S -0.00042 0.00000 0.00006 0.00077 0.00000 157 3S -0.00024 0.00000 -0.00003 0.00117 0.00000 158 4PX -0.00089 0.00000 0.00010 0.00167 0.00000 159 4PY 0.00000 0.00002 0.00000 0.00000 -0.00016 160 4PZ 0.00000 -0.00004 0.00000 0.00000 -0.00008 161 5PX -0.00183 -0.00001 0.00011 0.00285 0.00000 162 5PY 0.00000 0.00014 0.00000 0.00000 0.00000 163 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 164 9 C 1S 0.00002 0.00001 0.00001 -0.00003 -0.00009 165 2S -0.00005 -0.00001 -0.00004 0.00005 0.00024 166 3S 0.00011 -0.00018 0.00027 0.00043 0.00079 167 4PX -0.00003 0.00000 0.00000 0.00017 0.00015 168 4PY 0.00027 0.00000 -0.00002 -0.00061 -0.00006 169 4PZ 0.00005 0.00006 -0.00001 -0.00011 -0.00001 170 5PX -0.00032 0.00039 -0.00015 -0.00012 -0.00004 171 5PY -0.00062 -0.00009 0.00012 0.00066 -0.00036 172 5PZ -0.00008 -0.00010 -0.00005 0.00007 -0.00009 173 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 174 2S 0.00004 0.00000 0.00001 0.00003 -0.00009 175 3S -0.00052 0.00006 -0.00014 0.00009 -0.00012 176 4PX -0.00014 -0.00002 0.00001 0.00017 -0.00001 177 4PY -0.00006 0.00000 -0.00002 0.00004 0.00000 178 4PZ 0.00000 0.00001 -0.00002 -0.00002 0.00000 179 5PX -0.00061 0.00037 -0.00006 0.00051 -0.00037 180 5PY 0.00009 -0.00006 -0.00013 -0.00032 0.00014 181 5PZ 0.00002 0.00006 0.00000 -0.00005 0.00005 182 11 C 1S 0.00002 0.00000 0.00000 -0.00001 0.00000 183 2S -0.00002 0.00000 -0.00002 0.00005 0.00000 184 3S -0.00043 0.00000 0.00020 0.00088 0.00000 185 4PX -0.00006 0.00000 -0.00001 0.00015 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00002 188 5PX 0.00051 0.00000 0.00004 -0.00040 0.00000 189 5PY 0.00000 -0.00040 0.00000 0.00000 0.00031 190 5PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 191 12 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00004 192 2S 0.00004 0.00000 0.00001 0.00003 0.00009 193 3S -0.00052 -0.00006 -0.00014 0.00009 0.00012 194 4PX -0.00014 0.00001 0.00001 0.00017 0.00001 195 4PY 0.00006 0.00000 0.00002 -0.00004 0.00000 196 4PZ 0.00000 0.00001 0.00002 0.00002 0.00001 197 5PX -0.00061 -0.00037 -0.00006 0.00051 0.00037 198 5PY -0.00009 -0.00006 0.00013 0.00032 0.00014 199 5PZ -0.00002 0.00006 0.00000 0.00005 0.00005 200 13 C 1S 0.00002 -0.00001 0.00001 -0.00003 0.00009 201 2S -0.00005 0.00001 -0.00004 0.00005 -0.00024 202 3S 0.00011 0.00017 0.00027 0.00043 -0.00079 203 4PX -0.00003 0.00000 0.00000 0.00017 -0.00015 204 4PY -0.00027 0.00000 0.00002 0.00061 -0.00006 205 4PZ -0.00005 0.00006 0.00001 0.00011 -0.00001 206 5PX -0.00032 -0.00039 -0.00015 -0.00012 0.00004 207 5PY 0.00062 -0.00009 -0.00012 -0.00065 -0.00036 208 5PZ 0.00008 -0.00010 0.00005 -0.00007 -0.00009 209 14 H 1S 0.00001 0.00000 0.00000 -0.00005 0.00000 210 2S 0.00027 0.00000 0.00000 -0.00035 0.00000 211 15 H 1S -0.00001 0.00000 -0.00001 0.00003 0.00001 212 2S -0.00027 -0.00007 0.00001 0.00011 -0.00046 213 16 H 1S 0.00011 0.00000 0.00000 -0.00014 -0.00004 214 2S 0.00001 0.00008 -0.00006 -0.00022 -0.00007 215 17 H 1S 0.00011 0.00000 0.00000 -0.00014 0.00004 216 2S 0.00001 -0.00008 -0.00006 -0.00022 0.00007 217 18 H 1S -0.00001 0.00000 -0.00001 0.00003 -0.00001 218 2S -0.00027 0.00007 0.00001 0.00011 0.00046 111 112 113 114 115 111 6 Ag 1S 0.98816 112 2S -0.01180 0.17060 113 3S 0.00252 0.04565 0.04260 114 4PX 0.00000 0.00879 0.00566 1.00097 115 4PY -0.00105 -0.01830 -0.01076 0.00027 1.00073 116 4PZ 0.00010 0.00305 0.00136 0.00022 -0.00025 117 5PX 0.00274 -0.01346 -0.00783 -0.00395 -0.00108 118 5PY -0.00768 0.01432 0.01174 -0.00189 -0.00255 119 5PZ 0.00100 -0.00376 -0.00192 -0.00063 0.00069 120 6PX 0.00117 0.00405 -0.00082 0.00231 0.00094 121 6PY 0.00180 -0.00257 0.00563 0.00167 -0.00097 122 6PZ -0.00041 0.00259 -0.00028 0.00034 -0.00010 123 7D 0 -0.00124 0.02552 0.09144 0.00029 -0.00006 124 7D+1 0.00017 -0.00429 -0.01307 0.00016 0.00012 125 7D-1 -0.00009 0.00454 0.01772 0.00008 0.00011 126 7D+2 0.00009 -0.00127 0.00311 -0.00081 -0.00029 127 7D-2 0.00043 0.00018 -0.02050 -0.00028 0.00166 128 8D 0 0.00249 0.00485 0.02364 -0.00044 0.00066 129 8D+1 -0.00030 -0.00098 -0.00352 0.00025 0.00000 130 8D-1 0.00044 0.00091 0.00483 0.00002 0.00017 131 8D+2 0.00063 -0.00110 0.00073 0.00059 -0.00009 132 8D-2 0.00026 0.00007 -0.00565 0.00001 0.00033 133 7 Ag 1S 0.00029 0.00075 -0.00376 0.00057 -0.00002 134 2S 0.00066 0.09779 0.02182 0.01802 -0.00125 135 3S -0.00444 0.01492 -0.00856 0.00267 -0.00082 136 4PX -0.00054 -0.01515 -0.00200 0.00049 0.00138 137 4PY -0.00004 -0.00245 -0.00213 -0.00161 -0.00054 138 4PZ -0.00005 -0.00162 -0.00017 -0.00007 0.00009 139 5PX 0.00340 0.02399 0.00135 -0.00265 -0.00200 140 5PY -0.00180 -0.00562 -0.00030 0.00219 0.00037 141 5PZ 0.00019 0.00209 -0.00036 0.00001 -0.00020 142 6PX -0.00189 0.00384 -0.00243 0.00136 0.00066 143 6PY -0.00068 -0.00495 -0.00223 -0.00197 -0.00067 144 6PZ 0.00013 -0.00213 -0.00113 -0.00011 0.00024 145 7D 0 0.00008 -0.00646 -0.03750 -0.00706 -0.00020 146 7D+1 0.00009 0.00579 0.01600 0.00498 0.00048 147 7D-1 -0.00019 -0.00123 0.00401 -0.00041 -0.00128 148 7D+2 -0.00034 0.01936 0.05935 0.01741 0.00318 149 7D-2 -0.00132 -0.01229 -0.02003 0.00042 -0.00823 150 8D 0 -0.00078 -0.00245 -0.01018 -0.00123 -0.00013 151 8D+1 0.00049 0.00146 0.00433 0.00085 0.00013 152 8D-1 -0.00011 -0.00027 0.00118 -0.00003 -0.00032 153 8D+2 0.00192 0.00433 0.01607 0.00281 0.00084 154 8D-2 -0.00015 -0.00435 -0.00559 0.00003 -0.00177 155 8 N 1S -0.00013 -0.00097 0.00184 0.00074 0.00030 156 2S 0.00028 0.00197 -0.00347 -0.00177 -0.00074 157 3S -0.00050 0.00503 -0.00462 -0.00279 -0.00134 158 4PX 0.00010 0.00259 -0.00871 -0.00385 -0.00134 159 4PY -0.00011 0.00044 0.00872 0.00004 0.00001 160 4PZ -0.00004 -0.00001 0.00433 0.00002 -0.00002 161 5PX 0.00083 0.00231 -0.00515 -0.00336 -0.00101 162 5PY -0.00004 -0.00199 -0.00069 0.00006 -0.00016 163 5PZ -0.00001 -0.00025 0.00135 0.00002 -0.00001 164 9 C 1S 0.00002 0.00070 -0.00078 0.00005 0.00003 165 2S 0.00013 -0.00171 -0.00076 -0.00015 -0.00002 166 3S -0.00075 -0.00623 -0.00426 -0.00125 -0.00071 167 4PX -0.00011 -0.00195 0.00198 -0.00014 -0.00012 168 4PY 0.00012 0.00044 -0.00736 0.00142 0.00050 169 4PZ -0.00001 -0.00035 -0.00049 0.00017 0.00005 170 5PX 0.00071 -0.00234 -0.00167 -0.00013 0.00005 171 5PY 0.00090 0.00413 0.00024 0.00030 -0.00015 172 5PZ 0.00015 0.00032 -0.00007 0.00003 0.00000 173 10 C 1S 0.00010 -0.00026 -0.00113 0.00008 0.00005 174 2S -0.00025 0.00086 0.00130 -0.00021 -0.00012 175 3S 0.00104 0.00302 -0.00126 -0.00029 -0.00023 176 4PX 0.00021 0.00189 -0.00485 -0.00053 -0.00016 177 4PY 0.00007 -0.00007 0.00125 -0.00004 0.00001 178 4PZ 0.00001 -0.00004 -0.00071 -0.00003 0.00000 179 5PX 0.00065 0.00122 0.00015 -0.00047 -0.00006 180 5PY -0.00022 -0.00113 0.00074 0.00050 0.00029 181 5PZ -0.00005 -0.00023 -0.00038 0.00006 0.00003 182 11 C 1S 0.00004 -0.00013 -0.00105 0.00008 0.00005 183 2S -0.00009 0.00032 0.00142 -0.00015 -0.00012 184 3S 0.00040 0.00222 0.00005 -0.00135 -0.00057 185 4PX -0.00008 0.00028 0.00215 -0.00020 -0.00011 186 4PY 0.00005 0.00115 -0.00367 0.00013 0.00001 187 4PZ 0.00001 0.00050 -0.00105 0.00003 0.00002 188 5PX -0.00040 0.00005 0.00063 0.00020 0.00013 189 5PY -0.00005 0.00151 -0.00168 0.00015 -0.00016 190 5PZ 0.00002 0.00046 -0.00034 0.00003 0.00000 191 12 C 1S 0.00011 0.00046 -0.00101 0.00015 0.00006 192 2S -0.00019 -0.00074 0.00042 -0.00039 -0.00012 193 3S 0.00052 -0.00232 0.00033 -0.00076 -0.00038 194 4PX -0.00002 -0.00175 0.00279 -0.00083 -0.00024 195 4PY 0.00004 0.00017 -0.00176 0.00001 0.00001 196 4PZ -0.00001 -0.00006 0.00023 0.00000 0.00000 197 5PX 0.00028 -0.00021 -0.00177 -0.00058 -0.00042 198 5PY 0.00026 -0.00019 -0.00019 -0.00056 -0.00001 199 5PZ 0.00000 -0.00011 -0.00011 -0.00007 -0.00001 200 13 C 1S -0.00004 -0.00113 -0.00186 -0.00012 0.00000 201 2S 0.00004 0.00264 0.00419 0.00029 -0.00005 202 3S 0.00020 0.00971 0.00573 -0.00018 0.00002 203 4PX 0.00013 0.00392 -0.00171 0.00035 -0.00002 204 4PY 0.00019 0.00379 -0.01056 -0.00094 -0.00050 205 4PZ -0.00002 0.00012 0.00058 -0.00014 -0.00010 206 5PX 0.00047 0.00215 0.00108 0.00004 -0.00020 207 5PY -0.00048 0.00643 0.00095 0.00059 -0.00045 208 5PZ -0.00002 0.00053 0.00076 0.00006 -0.00004 209 14 H 1S 0.00003 -0.00015 -0.00066 -0.00001 0.00001 210 2S -0.00016 -0.00050 -0.00049 0.00025 0.00019 211 15 H 1S -0.00015 -0.00135 0.00483 0.00012 0.00005 212 2S 0.00043 0.00312 0.00707 0.00132 0.00044 213 16 H 1S -0.00015 -0.00026 0.00096 0.00030 0.00009 214 2S -0.00008 -0.00106 0.00126 0.00072 0.00038 215 17 H 1S -0.00005 -0.00036 -0.00045 0.00024 0.00012 216 2S -0.00009 -0.00050 -0.00015 0.00068 0.00019 217 18 H 1S 0.00008 0.00126 -0.00321 0.00034 0.00010 218 2S 0.00011 -0.00588 -0.00441 0.00056 0.00061 116 117 118 119 120 116 4PZ 0.99823 117 5PX -0.00061 0.01265 118 5PY 0.00051 0.00273 0.00937 119 5PZ 0.00503 0.00059 -0.00050 0.00206 120 6PX 0.00034 0.00272 0.00222 -0.00052 0.00760 121 6PY 0.00016 0.00129 0.00251 -0.00036 0.00314 122 6PZ -0.00153 -0.00012 0.00000 0.00027 0.00052 123 7D 0 0.00017 -0.00953 0.02406 -0.00313 -0.01825 124 7D+1 0.00065 0.00659 -0.00039 -0.00222 0.02470 125 7D-1 0.00018 -0.00087 0.00452 -0.00641 0.00803 126 7D+2 0.00005 0.01853 0.02380 0.00083 0.03207 127 7D-2 0.00006 -0.02387 -0.00537 0.00034 -0.02285 128 8D 0 -0.00023 -0.00216 0.00619 -0.00084 -0.00495 129 8D+1 0.00010 0.00177 -0.00007 -0.00080 0.00706 130 8D-1 0.00081 -0.00024 0.00119 -0.00151 0.00227 131 8D+2 0.00005 0.00495 0.00636 0.00024 0.00870 132 8D-2 0.00002 -0.00661 -0.00167 0.00008 -0.00640 133 7 Ag 1S 0.00005 -0.00350 -0.00184 -0.00019 0.00236 134 2S 0.00175 -0.02988 -0.00678 -0.00228 -0.00142 135 3S 0.00003 -0.00328 -0.00192 0.00044 0.00306 136 4PX -0.00006 -0.00245 -0.00228 0.00002 0.00251 137 4PY -0.00010 0.00245 0.00032 0.00022 -0.00075 138 4PZ -0.00018 0.00007 -0.00005 -0.00022 0.00020 139 5PX 0.00003 0.00095 0.00173 -0.00031 0.00312 140 5PY 0.00002 -0.00182 -0.00019 0.00002 -0.00038 141 5PZ -0.00021 -0.00035 -0.00001 0.00031 -0.00006 142 6PX 0.00018 0.00437 0.00097 -0.00012 0.00663 143 6PY -0.00017 -0.00043 0.00000 0.00038 -0.00251 144 6PZ 0.00049 0.00089 0.00006 -0.00037 0.00053 145 7D 0 -0.00254 0.01986 0.00312 0.00711 0.00682 146 7D+1 -0.00672 -0.01499 -0.00207 0.01855 -0.02050 147 7D-1 0.00003 -0.00002 0.00254 -0.00146 0.00650 148 7D+2 0.00277 -0.04634 -0.00034 -0.00790 -0.00074 149 7D-2 -0.00001 0.00357 0.01164 0.00014 -0.00081 150 8D 0 -0.00053 0.00568 0.00102 0.00200 0.00172 151 8D+1 -0.00166 -0.00419 -0.00062 0.00526 -0.00583 152 8D-1 -0.00004 -0.00004 0.00071 -0.00039 0.00189 153 8D+2 0.00047 -0.01270 -0.00009 -0.00219 0.00018 154 8D-2 -0.00003 0.00103 0.00311 0.00006 -0.00011 155 8 N 1S 0.00002 -0.00157 -0.00020 -0.00007 -0.00242 156 2S -0.00005 0.00379 0.00046 0.00020 0.00421 157 3S -0.00001 0.00661 0.00117 0.00028 0.00692 158 4PX -0.00012 0.00916 0.00003 0.00049 0.01196 159 4PY 0.00001 -0.00111 0.00032 -0.00019 0.01088 160 4PZ -0.00006 -0.00039 0.00058 0.00017 -0.00089 161 5PX -0.00017 0.00673 0.00050 0.00036 0.00714 162 5PY 0.00005 -0.00009 0.00061 -0.00009 -0.00368 163 5PZ -0.00001 -0.00015 0.00030 0.00013 -0.00153 164 9 C 1S 0.00001 0.00025 -0.00027 0.00002 0.00331 165 2S -0.00002 -0.00017 0.00031 -0.00003 -0.00464 166 3S -0.00006 0.00265 0.00164 0.00020 -0.00716 167 4PX -0.00002 0.00024 0.00153 -0.00003 -0.01520 168 4PY 0.00007 -0.00202 -0.00135 -0.00001 -0.00262 169 4PZ -0.00006 -0.00020 -0.00008 0.00026 -0.00040 170 5PX -0.00004 0.00026 0.00024 0.00002 -0.00339 171 5PY 0.00002 -0.00141 -0.00042 -0.00012 -0.00160 172 5PZ -0.00007 -0.00011 -0.00003 0.00005 -0.00005 173 10 C 1S 0.00000 -0.00025 0.00011 -0.00003 -0.00036 174 2S 0.00001 0.00065 -0.00015 0.00005 0.00174 175 3S 0.00002 0.00065 -0.00048 0.00000 0.00263 176 4PX 0.00000 0.00103 -0.00119 0.00007 0.01240 177 4PY -0.00001 -0.00005 0.00027 0.00000 -0.00831 178 4PZ 0.00000 0.00016 -0.00016 0.00011 -0.00019 179 5PX -0.00004 0.00066 0.00000 0.00001 0.00172 180 5PY 0.00004 -0.00060 -0.00021 -0.00006 0.00083 181 5PZ 0.00002 0.00000 -0.00013 0.00006 0.00054 182 11 C 1S 0.00000 -0.00010 -0.00009 -0.00002 0.00116 183 2S 0.00000 0.00022 0.00019 0.00001 -0.00184 184 3S -0.00005 0.00229 0.00069 0.00011 -0.00041 185 4PX 0.00000 0.00043 0.00011 0.00005 -0.00365 186 4PY 0.00001 -0.00023 -0.00098 0.00002 0.01020 187 4PZ 0.00007 0.00004 -0.00031 -0.00015 0.00141 188 5PX 0.00001 -0.00045 -0.00004 -0.00002 -0.00076 189 5PY 0.00005 0.00010 -0.00032 0.00001 0.00200 190 5PZ 0.00003 0.00001 -0.00011 -0.00006 0.00033 191 12 C 1S 0.00001 -0.00032 -0.00005 -0.00004 0.00045 192 2S -0.00002 0.00086 0.00007 0.00008 -0.00058 193 3S -0.00007 0.00153 0.00031 0.00016 0.00117 194 4PX -0.00005 0.00168 0.00092 0.00013 -0.00139 195 4PY 0.00000 0.00021 0.00016 0.00000 -0.00504 196 4PZ 0.00003 0.00003 0.00010 -0.00026 -0.00202 197 5PX -0.00002 0.00160 0.00023 0.00013 0.00105 198 5PY -0.00002 0.00103 -0.00004 0.00008 0.00199 199 5PZ 0.00003 0.00016 -0.00001 -0.00012 -0.00014 200 13 C 1S -0.00002 0.00051 -0.00009 0.00006 -0.00147 201 2S 0.00004 -0.00097 0.00031 -0.00012 0.00207 202 3S 0.00003 -0.00056 -0.00011 -0.00018 0.00560 203 4PX 0.00006 -0.00093 -0.00054 -0.00017 0.00511 204 4PY 0.00003 0.00307 -0.00055 0.00015 -0.00037 205 4PZ -0.00004 0.00031 0.00034 -0.00011 -0.00248 206 5PX 0.00001 -0.00006 -0.00030 0.00004 0.00326 207 5PY 0.00014 -0.00100 0.00029 -0.00020 -0.00235 208 5PZ -0.00004 -0.00014 0.00018 -0.00004 -0.00113 209 14 H 1S 0.00000 -0.00004 -0.00004 0.00000 0.00176 210 2S 0.00000 -0.00055 -0.00023 -0.00001 0.00187 211 15 H 1S -0.00001 -0.00076 0.00074 -0.00009 -0.00588 212 2S 0.00005 -0.00381 -0.00023 -0.00032 -0.00467 213 16 H 1S 0.00001 -0.00043 -0.00005 -0.00001 0.00112 214 2S 0.00002 -0.00127 -0.00025 -0.00006 0.00098 215 17 H 1S 0.00001 -0.00043 -0.00014 -0.00003 -0.00296 216 2S 0.00001 -0.00127 -0.00015 -0.00006 -0.00403 217 18 H 1S 0.00003 -0.00046 -0.00049 -0.00005 0.00058 218 2S -0.00006 -0.00099 -0.00067 0.00007 -0.00130 121 122 123 124 125 121 6PY 0.00460 122 6PZ -0.00003 0.00085 123 7D 0 0.02586 -0.00166 0.75468 124 7D+1 0.01152 0.01380 -0.00006 0.75481 125 7D-1 0.01129 -0.01609 0.00007 -0.00033 0.75404 126 7D+2 0.02363 0.00126 -0.00058 -0.00077 -0.00068 127 7D-2 -0.00886 0.00098 0.00084 0.00057 -0.00055 128 8D 0 0.00710 -0.00046 0.20710 0.00074 -0.00064 129 8D+1 0.00333 0.00383 0.00055 0.21060 0.00004 130 8D-1 0.00322 -0.00448 -0.00057 -0.00012 0.21127 131 8D+2 0.00653 0.00031 0.00020 -0.00088 -0.00027 132 8D-2 -0.00242 0.00028 0.00010 0.00038 -0.00008 133 7 Ag 1S -0.00031 -0.00006 0.00015 0.00011 0.00022 134 2S -0.00319 0.00223 -0.00606 0.00472 0.00114 135 3S -0.00162 0.00106 -0.03626 0.01435 -0.00524 136 4PX 0.00244 -0.00005 0.00718 -0.00502 -0.00045 137 4PY -0.00055 -0.00017 -0.00016 0.00048 0.00131 138 4PZ 0.00019 0.00050 0.00257 0.00678 0.00010 139 5PX 0.00000 0.00080 -0.02072 0.01514 -0.00011 140 5PY 0.00029 -0.00009 0.00311 -0.00209 -0.00269 141 5PZ -0.00037 -0.00037 -0.00709 -0.01851 -0.00171 142 6PX 0.00399 0.00078 -0.01421 0.02350 0.00905 143 6PY -0.00208 -0.00032 -0.00287 -0.01168 -0.00711 144 6PZ 0.00031 -0.00035 -0.00057 -0.00499 0.00235 145 7D 0 -0.00697 0.00000 -0.00924 0.00912 -0.00009 146 7D+1 -0.01180 0.00455 0.00910 0.02303 -0.00008 147 7D-1 0.00606 0.00254 0.00018 0.00040 -0.00595 148 7D+2 0.00113 -0.00239 0.00770 -0.00900 -0.00080 149 7D-2 -0.01233 -0.00075 0.00150 -0.00040 0.00447 150 8D 0 -0.00188 -0.00007 -0.00032 0.00031 -0.00015 151 8D+1 -0.00343 0.00118 0.00031 0.00062 -0.00051 152 8D-1 0.00175 0.00067 0.00029 0.00055 -0.00068 153 8D+2 0.00055 -0.00063 0.00026 -0.00033 -0.00045 154 8D-2 -0.00327 -0.00019 0.00102 0.00027 0.00043 155 8 N 1S -0.00166 -0.00021 0.00023 -0.00027 -0.00009 156 2S 0.00258 0.00033 -0.00075 0.00064 0.00011 157 3S 0.00432 0.00060 0.00084 0.00136 0.00120 158 4PX 0.00709 0.00116 -0.00103 0.00126 0.00042 159 4PY 0.00992 0.00084 -0.00004 -0.00002 -0.00001 160 4PZ 0.00100 0.00167 0.00007 0.00022 -0.00008 161 5PX 0.00420 0.00063 -0.00362 0.00153 -0.00086 162 5PY -0.00281 -0.00051 0.00000 -0.00028 -0.00017 163 5PZ -0.00052 0.00058 -0.00007 -0.00006 0.00010 164 9 C 1S 0.00240 0.00045 0.00004 -0.00002 -0.00002 165 2S -0.00373 -0.00061 -0.00021 0.00025 0.00004 166 3S -0.00582 -0.00085 -0.00072 0.00027 0.00001 167 4PX -0.01127 -0.00135 -0.00011 0.00013 0.00009 168 4PY -0.00366 -0.00021 0.00057 -0.00068 -0.00015 169 4PZ 0.00011 -0.00045 0.00017 0.00029 -0.00026 170 5PX -0.00306 -0.00044 0.00009 -0.00126 -0.00061 171 5PY -0.00181 -0.00004 -0.00326 0.00009 -0.00094 172 5PZ 0.00005 -0.00030 -0.00027 -0.00042 0.00009 173 10 C 1S -0.00033 0.00006 0.00004 -0.00003 0.00000 174 2S 0.00132 0.00006 0.00016 0.00005 0.00004 175 3S 0.00079 0.00017 -0.00167 0.00040 0.00004 176 4PX 0.00839 0.00104 -0.00009 0.00017 0.00003 177 4PY -0.00670 -0.00093 -0.00001 -0.00002 -0.00001 178 4PZ -0.00025 -0.00123 0.00000 0.00006 0.00001 179 5PX 0.00111 0.00009 -0.00005 -0.00130 -0.00083 180 5PY 0.00095 0.00012 0.00114 0.00055 0.00073 181 5PZ 0.00036 -0.00047 0.00014 0.00034 -0.00007 182 11 C 1S 0.00124 0.00023 0.00004 -0.00004 -0.00001 183 2S -0.00216 -0.00035 0.00005 0.00012 0.00007 184 3S -0.00155 -0.00015 -0.00154 0.00013 -0.00064 185 4PX -0.00419 -0.00061 -0.00007 0.00009 0.00001 186 4PY 0.00568 0.00104 0.00016 -0.00006 -0.00005 187 4PZ 0.00059 -0.00007 -0.00006 -0.00023 0.00016 188 5PX -0.00034 -0.00005 0.00119 -0.00006 0.00019 189 5PY 0.00053 0.00025 -0.00172 0.00185 0.00078 190 5PZ 0.00004 -0.00008 -0.00024 -0.00018 0.00034 191 12 C 1S 0.00019 0.00013 0.00009 -0.00006 -0.00002 192 2S -0.00028 -0.00017 0.00010 0.00013 0.00005 193 3S 0.00156 0.00005 -0.00235 0.00055 0.00035 194 4PX 0.00269 -0.00029 -0.00031 0.00029 0.00012 195 4PY -0.00329 -0.00042 0.00007 -0.00003 -0.00001 196 4PZ -0.00136 0.00119 -0.00002 -0.00009 0.00001 197 5PX 0.00028 0.00005 -0.00342 0.00165 0.00063 198 5PY 0.00154 0.00018 -0.00027 0.00075 -0.00026 199 5PZ -0.00015 0.00045 -0.00004 0.00048 -0.00021 200 13 C 1S -0.00104 -0.00008 -0.00008 0.00004 0.00002 201 2S 0.00197 0.00015 -0.00005 0.00005 0.00002 202 3S 0.00433 0.00067 0.00195 -0.00075 -0.00083 203 4PX -0.00024 0.00067 0.00026 -0.00011 -0.00005 204 4PY -0.00495 -0.00021 0.00008 0.00023 0.00021 205 4PZ -0.00170 0.00206 0.00009 0.00040 -0.00022 206 5PX 0.00224 0.00042 -0.00329 0.00172 0.00086 207 5PY -0.00253 -0.00025 0.00084 0.00026 0.00114 208 5PZ -0.00071 0.00064 0.00022 -0.00086 0.00044 209 14 H 1S 0.00194 0.00021 0.00002 -0.00001 0.00000 210 2S 0.00242 0.00024 0.00063 -0.00007 0.00016 211 15 H 1S -0.00344 -0.00058 0.00011 -0.00005 0.00000 212 2S -0.00240 -0.00034 -0.00106 -0.00015 -0.00021 213 16 H 1S 0.00113 0.00022 0.00013 -0.00011 -0.00002 214 2S 0.00115 0.00019 0.00082 -0.00040 0.00002 215 17 H 1S -0.00257 -0.00020 0.00014 -0.00010 -0.00004 216 2S -0.00335 -0.00034 -0.00061 -0.00020 0.00017 217 18 H 1S -0.00223 0.00011 0.00019 -0.00009 -0.00003 218 2S -0.00265 -0.00017 -0.00014 -0.00093 -0.00065 126 127 128 129 130 126 7D+2 0.74877 127 7D-2 -0.00342 0.74274 128 8D 0 0.00047 -0.00017 0.05695 129 8D+1 -0.00084 0.00035 0.00036 0.05885 130 8D-1 -0.00038 -0.00007 -0.00034 0.00001 0.05927 131 8D+2 0.20700 -0.00099 0.00024 -0.00042 -0.00013 132 8D-2 -0.00144 0.20498 -0.00008 0.00016 0.00000 133 7 Ag 1S -0.00029 0.00143 -0.00077 0.00049 0.00012 134 2S 0.01639 0.01532 -0.00245 0.00109 0.00020 135 3S 0.05417 0.02515 -0.00970 0.00385 -0.00148 136 4PX -0.01656 0.00036 0.00121 -0.00083 -0.00003 137 4PY 0.00257 0.00807 -0.00008 0.00013 0.00033 138 4PZ -0.00278 -0.00007 0.00054 0.00166 -0.00003 139 5PX 0.04450 0.00402 -0.00581 0.00419 -0.00006 140 5PY 0.00118 -0.01211 0.00100 -0.00061 -0.00074 141 5PZ 0.00790 0.00036 -0.00198 -0.00522 -0.00045 142 6PX 0.00303 -0.00118 -0.00375 0.00669 0.00265 143 6PY -0.00056 0.01256 -0.00074 -0.00338 -0.00206 144 6PZ 0.00252 -0.00071 -0.00008 -0.00131 0.00061 145 7D 0 0.00765 -0.00144 -0.00029 0.00035 -0.00025 146 7D+1 -0.00870 0.00024 0.00024 0.00055 -0.00049 147 7D-1 0.00049 0.00436 0.00019 0.00054 -0.00065 148 7D+2 -0.02611 -0.00025 -0.00070 -0.00031 -0.00045 149 7D-2 0.00034 0.02927 0.00117 0.00000 0.00060 150 8D 0 -0.00062 -0.00119 0.00054 -0.00052 -0.00010 151 8D+1 -0.00024 -0.00001 -0.00055 -0.00149 -0.00027 152 8D-1 0.00038 0.00058 0.00011 0.00027 0.00010 153 8D+2 -0.00303 -0.00069 -0.00068 0.00052 -0.00018 154 8D-2 0.00195 0.00553 0.00050 0.00011 -0.00006 155 8 N 1S -0.00090 0.00086 0.00003 -0.00008 -0.00002 156 2S 0.00231 -0.00214 -0.00010 0.00016 0.00002 157 3S 0.00397 -0.00286 0.00040 0.00038 0.00032 158 4PX 0.00408 -0.00403 0.00015 0.00030 0.00012 159 4PY -0.00012 -0.00018 0.00001 -0.00003 -0.00002 160 4PZ -0.00005 0.00000 -0.00004 -0.00002 0.00001 161 5PX 0.00135 -0.00422 -0.00083 0.00041 -0.00026 162 5PY 0.00163 -0.00031 -0.00003 -0.00003 -0.00007 163 5PZ 0.00016 -0.00015 -0.00006 -0.00007 0.00004 164 9 C 1S -0.00025 -0.00007 0.00007 -0.00003 0.00000 165 2S 0.00079 0.00025 -0.00012 0.00011 0.00001 166 3S 0.00239 -0.00118 -0.00022 0.00010 -0.00002 167 4PX 0.00105 0.00012 -0.00032 0.00009 -0.00002 168 4PY -0.00235 0.00159 0.00018 -0.00018 -0.00001 169 4PZ -0.00026 0.00025 0.00004 0.00007 -0.00007 170 5PX 0.00128 -0.00130 0.00006 -0.00033 -0.00018 171 5PY -0.00029 -0.00200 -0.00100 0.00003 -0.00029 172 5PZ -0.00003 -0.00004 -0.00008 -0.00010 0.00002 173 10 C 1S -0.00006 0.00018 -0.00007 0.00001 -0.00001 174 2S 0.00013 -0.00037 0.00017 -0.00001 0.00002 175 3S 0.00068 -0.00215 -0.00034 0.00011 0.00003 176 4PX 0.00014 -0.00080 0.00020 0.00003 0.00004 177 4PY -0.00004 0.00001 0.00001 0.00002 0.00001 178 4PZ 0.00002 -0.00004 0.00002 0.00004 -0.00001 179 5PX 0.00105 -0.00077 0.00001 -0.00036 -0.00024 180 5PY -0.00177 0.00152 0.00031 0.00017 0.00022 181 5PZ -0.00021 0.00016 0.00005 0.00010 -0.00003 182 11 C 1S -0.00016 0.00014 -0.00002 -0.00001 -0.00001 183 2S 0.00038 -0.00025 0.00003 0.00005 0.00003 184 3S 0.00173 -0.00239 -0.00040 0.00003 -0.00019 185 4PX 0.00036 -0.00033 0.00004 0.00002 0.00002 186 4PY -0.00027 -0.00005 0.00010 -0.00002 0.00001 187 4PZ -0.00009 -0.00007 0.00001 -0.00004 0.00004 188 5PX -0.00023 0.00062 0.00034 -0.00003 0.00006 189 5PY -0.00108 -0.00066 -0.00047 0.00052 0.00024 190 5PZ -0.00015 -0.00012 -0.00006 -0.00004 0.00010 191 12 C 1S -0.00019 0.00009 -0.00003 0.00000 -0.00001 192 2S 0.00042 -0.00028 0.00013 0.00003 0.00002 193 3S 0.00214 -0.00002 -0.00051 0.00012 0.00012 194 4PX 0.00083 -0.00039 0.00003 0.00003 0.00001 195 4PY 0.00003 0.00000 -0.00005 0.00001 -0.00001 196 4PZ 0.00002 0.00002 -0.00001 -0.00001 -0.00001 197 5PX 0.00028 -0.00111 -0.00088 0.00045 0.00019 198 5PY -0.00068 -0.00053 -0.00001 0.00019 -0.00006 199 5PZ -0.00014 -0.00002 0.00000 0.00015 -0.00007 200 13 C 1S 0.00008 0.00012 0.00000 0.00000 0.00001 201 2S -0.00016 -0.00033 -0.00010 0.00002 -0.00001 202 3S -0.00123 -0.00163 0.00040 -0.00023 -0.00027 203 4PX -0.00007 -0.00050 -0.00009 0.00002 -0.00001 204 4PY 0.00133 -0.00140 0.00004 0.00012 0.00006 205 4PZ 0.00023 -0.00010 0.00000 0.00010 -0.00006 206 5PX 0.00022 -0.00036 -0.00088 0.00045 0.00027 207 5PY 0.00172 -0.00078 0.00009 0.00012 0.00029 208 5PZ 0.00044 -0.00006 0.00003 -0.00025 0.00012 209 14 H 1S -0.00008 0.00004 0.00001 0.00000 0.00000 210 2S -0.00056 0.00076 0.00020 -0.00003 0.00005 211 15 H 1S -0.00003 0.00028 -0.00011 0.00001 -0.00002 212 2S -0.00223 0.00126 -0.00054 -0.00001 -0.00008 213 16 H 1S -0.00034 0.00030 0.00002 -0.00005 -0.00001 214 2S -0.00149 0.00151 0.00018 -0.00011 0.00001 215 17 H 1S -0.00029 0.00027 0.00001 -0.00001 -0.00001 216 2S -0.00061 0.00059 -0.00024 -0.00004 0.00005 217 18 H 1S -0.00028 0.00010 -0.00002 0.00001 -0.00001 218 2S -0.00193 0.00180 -0.00003 -0.00025 -0.00015 131 132 133 134 135 131 8D+2 0.05733 132 8D-2 -0.00044 0.05663 133 7 Ag 1S 0.00196 0.00026 0.98777 134 2S 0.00326 0.00561 -0.01204 0.18476 135 3S 0.01454 0.00707 0.00098 0.04915 0.04169 136 4PX -0.00242 0.00004 -0.00004 -0.01027 -0.00537 137 4PY 0.00070 0.00173 -0.00111 -0.01892 -0.01222 138 4PZ -0.00046 -0.00004 -0.00010 -0.00296 -0.00132 139 5PX 0.01199 0.00115 -0.00270 0.01397 0.00664 140 5PY 0.00040 -0.00326 -0.00843 0.01296 0.01178 141 5PZ 0.00216 0.00011 -0.00095 0.00362 0.00178 142 6PX 0.00048 -0.00024 0.00015 -0.00511 0.00041 143 6PY 0.00004 0.00332 0.00157 -0.00357 0.00541 144 6PZ 0.00068 -0.00019 0.00042 -0.00270 0.00024 145 7D 0 0.00033 -0.00133 -0.00153 0.02559 0.09426 146 7D+1 -0.00018 -0.00026 0.00017 -0.00477 -0.01445 147 7D-1 0.00037 0.00045 0.00007 -0.00421 -0.01557 148 7D+2 -0.00282 -0.00180 0.00068 0.00287 0.00821 149 7D-2 0.00113 0.00564 -0.00066 -0.00385 0.01477 150 8D 0 -0.00063 -0.00060 0.00254 0.00471 0.02450 151 8D+1 0.00055 -0.00010 -0.00031 -0.00107 -0.00389 152 8D-1 0.00017 -0.00005 -0.00039 -0.00090 -0.00428 153 8D+2 0.00039 -0.00067 0.00091 0.00056 0.00235 154 8D-2 0.00082 0.00085 -0.00032 -0.00097 0.00417 155 8 N 1S -0.00029 0.00027 -0.00004 0.00442 0.00041 156 2S 0.00071 -0.00061 -0.00017 -0.01014 0.00001 157 3S 0.00117 -0.00091 0.00036 -0.01882 -0.00119 158 4PX 0.00111 -0.00111 -0.00034 -0.02040 0.00369 159 4PY 0.00000 0.00000 0.00022 0.00018 -0.00419 160 4PZ -0.00002 -0.00001 0.00003 0.00005 0.00125 161 5PX 0.00044 -0.00129 0.00097 -0.02020 -0.00062 162 5PY 0.00054 -0.00017 -0.00249 -0.00275 0.00049 163 5PZ 0.00006 -0.00006 -0.00036 -0.00032 0.00087 164 9 C 1S -0.00010 0.00002 0.00003 0.00081 0.00103 165 2S 0.00027 0.00001 -0.00007 -0.00203 -0.00061 166 3S 0.00067 -0.00051 0.00012 -0.01278 0.00057 167 4PX 0.00016 -0.00001 -0.00040 -0.00285 -0.00473 168 4PY -0.00059 0.00046 0.00013 0.00912 0.00829 169 4PZ -0.00008 0.00011 -0.00004 0.00081 0.00271 170 5PX 0.00046 -0.00043 -0.00376 -0.00188 0.00056 171 5PY -0.00004 -0.00058 -0.00124 0.00486 0.00143 172 5PZ -0.00001 0.00000 -0.00019 0.00047 0.00091 173 10 C 1S -0.00001 0.00002 -0.00011 0.00017 0.00046 174 2S 0.00004 -0.00008 0.00021 -0.00098 0.00026 175 3S 0.00026 -0.00058 -0.00166 0.00042 0.00400 176 4PX 0.00019 -0.00023 0.00029 -0.00128 0.00435 177 4PY -0.00003 -0.00002 -0.00017 0.00003 0.00526 178 4PZ 0.00000 0.00003 -0.00006 -0.00016 0.00143 179 5PX 0.00039 -0.00026 -0.00171 -0.00289 -0.00183 180 5PY -0.00052 0.00047 0.00143 0.00177 0.00083 181 5PZ -0.00006 0.00007 0.00019 0.00004 0.00018 182 11 C 1S -0.00006 0.00003 0.00006 0.00069 0.00025 183 2S 0.00013 -0.00008 -0.00013 -0.00151 -0.00013 184 3S 0.00048 -0.00073 0.00031 -0.00732 -0.00069 185 4PX 0.00008 -0.00005 -0.00001 -0.00143 -0.00013 186 4PY 0.00003 0.00000 0.00020 0.00081 -0.00013 187 4PZ -0.00001 0.00000 0.00005 0.00044 -0.00023 188 5PX -0.00010 0.00019 -0.00022 0.00215 0.00001 189 5PY -0.00036 -0.00014 0.00186 0.00154 0.00388 190 5PZ -0.00005 -0.00002 0.00025 0.00046 0.00046 191 12 C 1S -0.00007 0.00003 0.00007 0.00091 0.00164 192 2S 0.00016 -0.00009 -0.00024 -0.00232 -0.00229 193 3S 0.00062 0.00004 0.00133 -0.00226 -0.00195 194 4PX 0.00019 -0.00014 -0.00006 -0.00374 -0.01167 195 4PY -0.00003 -0.00004 -0.00022 0.00015 0.00807 196 4PZ 0.00000 -0.00001 0.00002 0.00005 0.00027 197 5PX 0.00004 -0.00030 0.00212 -0.00327 0.00179 198 5PY -0.00023 -0.00010 0.00176 -0.00172 0.00091 199 5PZ -0.00004 0.00000 0.00024 -0.00022 -0.00019 200 13 C 1S 0.00003 0.00005 -0.00018 -0.00077 0.00236 201 2S -0.00009 -0.00012 0.00033 0.00117 -0.00521 202 3S -0.00042 -0.00048 0.00028 0.00176 -0.00654 203 4PX -0.00002 -0.00013 0.00015 0.00109 0.01140 204 4PY 0.00030 -0.00047 -0.00009 -0.00542 0.01072 205 4PZ 0.00005 -0.00006 0.00002 -0.00102 0.00127 206 5PX -0.00006 0.00003 0.00350 0.00520 0.00195 207 5PY 0.00047 -0.00028 -0.00208 0.00333 0.00084 208 5PZ 0.00012 -0.00004 -0.00020 0.00011 -0.00017 209 14 H 1S 0.00000 -0.00001 -0.00001 0.00015 -0.00038 210 2S -0.00015 0.00022 -0.00015 0.00262 -0.00027 211 15 H 1S -0.00007 0.00008 0.00001 0.00003 -0.00457 212 2S -0.00066 0.00043 0.00001 0.01038 -0.00281 213 16 H 1S -0.00012 0.00012 0.00007 0.00142 -0.00297 214 2S -0.00043 0.00047 0.00038 0.00324 -0.00269 215 17 H 1S -0.00008 0.00008 -0.00012 0.00123 0.00518 216 2S -0.00017 0.00016 -0.00044 0.00305 0.00484 217 18 H 1S -0.00012 0.00001 0.00009 0.00143 0.00574 218 2S -0.00052 0.00053 0.00009 0.00140 0.00557 136 137 138 139 140 136 4PX 1.00047 137 4PY 0.00011 1.00055 138 4PZ 0.00022 0.00023 0.99820 139 5PX -0.00322 0.00055 -0.00061 0.01128 140 5PY 0.00146 -0.00251 -0.00043 -0.00198 0.00879 141 5PZ -0.00064 -0.00063 0.00510 0.00059 0.00039 142 6PX 0.00302 0.00025 0.00048 0.00236 -0.00230 143 6PY -0.00214 -0.00131 -0.00019 -0.00100 0.00269 144 6PZ 0.00042 0.00013 -0.00152 -0.00015 0.00000 145 7D 0 -0.00032 -0.00002 -0.00017 0.01111 0.02510 146 7D+1 -0.00027 0.00022 -0.00040 -0.00592 -0.00068 147 7D-1 0.00015 -0.00017 0.00022 -0.00127 -0.00377 148 7D+2 0.00002 0.00014 -0.00008 -0.01763 0.02439 149 7D-2 -0.00030 -0.00121 0.00007 -0.02611 0.00426 150 8D 0 0.00035 0.00076 0.00021 0.00266 0.00648 151 8D+1 -0.00030 0.00003 0.00001 -0.00157 -0.00016 152 8D-1 0.00004 -0.00016 0.00085 -0.00035 -0.00100 153 8D+2 -0.00076 0.00003 -0.00007 -0.00473 0.00661 154 8D-2 -0.00016 -0.00006 0.00002 -0.00709 0.00129 155 8 N 1S -0.00038 -0.00054 -0.00005 0.00008 0.00054 156 2S 0.00111 0.00112 0.00011 -0.00004 -0.00107 157 3S 0.00006 0.00288 0.00022 0.00062 -0.00245 158 4PX 0.00272 0.00179 0.00018 -0.00177 -0.00095 159 4PY 0.00013 0.00041 0.00008 -0.00264 -0.00121 160 4PZ 0.00008 0.00004 -0.00040 -0.00052 0.00027 161 5PX 0.00108 0.00222 0.00020 -0.00050 -0.00201 162 5PY 0.00077 -0.00173 -0.00011 -0.00029 0.00092 163 5PZ 0.00014 -0.00025 -0.00004 -0.00011 0.00030 164 9 C 1S 0.00000 0.00002 -0.00001 0.00017 -0.00015 165 2S 0.00001 0.00002 0.00003 -0.00035 0.00068 166 3S -0.00037 -0.00062 0.00006 0.00017 0.00135 167 4PX 0.00001 0.00011 0.00005 0.00243 -0.00054 168 4PY -0.00086 -0.00127 -0.00010 0.00157 0.00236 169 4PZ -0.00002 -0.00018 -0.00035 0.00003 0.00071 170 5PX 0.00213 -0.00164 -0.00010 -0.00088 0.00057 171 5PY 0.00053 -0.00092 -0.00008 0.00082 0.00003 172 5PZ 0.00015 -0.00012 -0.00032 0.00003 0.00018 173 10 C 1S -0.00003 -0.00007 0.00000 -0.00004 0.00021 174 2S -0.00002 0.00022 0.00001 -0.00007 -0.00035 175 3S 0.00150 -0.00002 -0.00001 -0.00097 0.00002 176 4PX 0.00036 0.00023 0.00000 -0.00256 0.00067 177 4PY 0.00017 0.00002 0.00000 -0.00042 0.00127 178 4PZ 0.00002 0.00002 0.00009 -0.00003 0.00027 179 5PX 0.00103 -0.00018 -0.00004 -0.00039 -0.00068 180 5PY -0.00050 0.00062 0.00006 -0.00087 0.00050 181 5PZ -0.00008 0.00009 0.00017 -0.00010 0.00007 182 11 C 1S -0.00001 -0.00010 -0.00001 -0.00024 0.00009 183 2S 0.00000 0.00025 0.00002 0.00026 -0.00011 184 3S 0.00000 0.00104 0.00006 0.00083 -0.00099 185 4PX 0.00002 0.00031 0.00002 0.00067 -0.00009 186 4PY -0.00031 0.00002 -0.00006 -0.00043 -0.00013 187 4PZ -0.00012 0.00002 0.00029 0.00008 -0.00016 188 5PX -0.00015 -0.00046 -0.00005 0.00026 0.00014 189 5PY -0.00066 0.00079 0.00007 -0.00013 0.00045 190 5PZ -0.00013 0.00011 0.00012 0.00006 -0.00001 191 12 C 1S -0.00018 0.00002 -0.00001 -0.00029 0.00040 192 2S 0.00042 0.00003 0.00002 0.00024 -0.00050 193 3S 0.00106 -0.00006 0.00011 -0.00099 0.00070 194 4PX 0.00111 -0.00023 0.00003 0.00084 -0.00129 195 4PY -0.00003 0.00001 -0.00001 -0.00060 0.00091 196 4PZ -0.00002 -0.00001 0.00007 -0.00008 -0.00003 197 5PX 0.00004 0.00088 0.00014 -0.00040 0.00049 198 5PY -0.00029 0.00107 0.00010 -0.00049 -0.00011 199 5PZ -0.00003 0.00012 -0.00003 -0.00007 -0.00007 200 13 C 1S 0.00031 -0.00019 0.00000 -0.00034 0.00040 201 2S -0.00078 0.00049 0.00001 0.00109 -0.00154 202 3S -0.00161 0.00205 -0.00002 0.00243 -0.00400 203 4PX -0.00116 0.00098 0.00001 -0.00105 0.00082 204 4PY -0.00034 0.00068 0.00005 0.00138 0.00139 205 4PZ 0.00002 0.00006 -0.00031 0.00002 0.00027 206 5PX -0.00052 0.00093 0.00014 -0.00045 0.00071 207 5PY -0.00018 -0.00053 -0.00009 0.00173 -0.00052 208 5PZ -0.00001 -0.00006 -0.00004 0.00016 -0.00007 209 14 H 1S 0.00009 -0.00010 -0.00001 -0.00037 0.00002 210 2S 0.00019 -0.00063 -0.00004 -0.00052 0.00034 211 15 H 1S 0.00006 0.00002 0.00002 -0.00027 -0.00049 212 2S 0.00004 -0.00057 -0.00008 0.00015 -0.00020 213 16 H 1S -0.00024 -0.00018 -0.00002 0.00085 -0.00064 214 2S -0.00037 -0.00026 -0.00002 0.00032 -0.00013 215 17 H 1S -0.00013 -0.00007 -0.00001 -0.00047 0.00061 216 2S -0.00014 -0.00053 -0.00004 -0.00026 0.00084 217 18 H 1S -0.00072 0.00015 -0.00002 0.00045 0.00091 218 2S -0.00006 -0.00078 -0.00005 -0.00104 0.00229 141 142 143 144 145 141 5PZ 0.00202 142 6PX -0.00058 0.01308 143 6PY 0.00033 -0.00415 0.00444 144 6PZ 0.00026 0.00066 0.00005 0.00089 145 7D 0 0.00298 0.00995 0.03083 0.00115 0.75385 146 7D+1 0.00047 -0.02647 0.01068 -0.01309 -0.00005 147 7D-1 -0.00652 0.00720 -0.00958 -0.01689 -0.00003 148 7D+2 -0.00093 -0.03118 0.02326 -0.00140 -0.00038 149 7D-2 0.00028 -0.02828 0.00721 0.00040 -0.00041 150 8D 0 0.00080 0.00275 0.00848 0.00033 0.20734 151 8D+1 0.00031 -0.00759 0.00310 -0.00365 0.00053 152 8D-1 -0.00155 0.00199 -0.00272 -0.00473 0.00052 153 8D+2 -0.00026 -0.00840 0.00640 -0.00035 -0.00027 154 8D-2 0.00007 -0.00787 0.00194 0.00012 0.00000 155 8 N 1S 0.00005 -0.00454 0.00146 -0.00033 -0.00025 156 2S -0.00006 0.00777 -0.00185 0.00065 0.00012 157 3S -0.00013 0.01270 -0.00332 0.00096 0.00223 158 4PX 0.00012 0.01989 -0.00480 0.00136 0.00196 159 4PY -0.00034 0.02727 -0.00624 0.00155 -0.00026 160 4PZ 0.00040 0.00335 0.00013 -0.00163 -0.00006 161 5PX -0.00010 0.01247 -0.00320 0.00091 -0.00069 162 5PY 0.00004 -0.00805 0.00274 -0.00033 0.00118 163 5PZ 0.00012 -0.00118 0.00079 -0.00080 0.00020 164 9 C 1S 0.00004 0.00668 -0.00179 0.00033 -0.00040 165 2S -0.00004 -0.01104 0.00233 -0.00051 -0.00023 166 3S -0.00003 -0.01551 0.00458 -0.00069 0.01006 167 4PX 0.00005 -0.02394 0.00915 -0.00166 0.00115 168 4PY 0.00023 -0.01298 0.00164 -0.00053 -0.00097 169 4PZ 0.00016 -0.00145 -0.00010 0.00136 -0.00027 170 5PX 0.00009 -0.00843 0.00284 -0.00037 -0.00031 171 5PY 0.00012 -0.00476 0.00112 -0.00044 -0.00372 172 5PZ 0.00027 -0.00044 -0.00003 0.00068 -0.00067 173 10 C 1S 0.00002 -0.00035 -0.00001 -0.00008 0.00014 174 2S -0.00002 0.00303 -0.00049 0.00026 0.00022 175 3S 0.00007 0.00157 -0.00009 0.00028 -0.00452 176 4PX -0.00004 0.01655 -0.00767 0.00132 -0.00053 177 4PY 0.00015 -0.01615 0.00648 -0.00098 0.00023 178 4PZ -0.00045 -0.00185 0.00015 0.00189 0.00005 179 5PX 0.00002 0.00260 -0.00083 0.00020 -0.00283 180 5PY -0.00005 0.00233 -0.00069 0.00005 -0.00151 181 5PZ -0.00030 0.00036 -0.00040 0.00085 0.00001 182 11 C 1S 0.00001 0.00298 -0.00133 0.00005 -0.00005 183 2S -0.00001 -0.00480 0.00225 -0.00008 -0.00009 184 3S 0.00003 -0.00209 0.00148 0.00004 0.00103 185 4PX 0.00003 -0.00933 0.00399 -0.00025 0.00019 186 4PY 0.00001 0.01219 -0.00590 0.00103 -0.00044 187 4PZ -0.00023 0.00134 -0.00077 0.00006 0.00011 188 5PX 0.00001 -0.00107 0.00025 -0.00011 0.00255 189 5PY 0.00002 0.00151 -0.00069 0.00019 0.00019 190 5PZ -0.00018 0.00017 -0.00013 0.00005 0.00007 191 12 C 1S 0.00004 0.00141 -0.00023 0.00005 -0.00014 192 2S -0.00005 -0.00212 0.00026 -0.00008 0.00053 193 3S -0.00003 0.00309 -0.00079 0.00013 -0.00182 194 4PX -0.00018 0.00416 -0.00304 -0.00014 0.00079 195 4PY 0.00006 -0.00725 0.00365 -0.00034 0.00003 196 4PZ 0.00060 -0.00167 0.00146 -0.00264 -0.00004 197 5PX -0.00002 0.00111 -0.00019 0.00016 0.00016 198 5PY -0.00009 0.00441 -0.00111 0.00035 -0.00105 199 5PZ 0.00038 0.00031 0.00020 -0.00089 -0.00013 200 13 C 1S 0.00005 -0.00241 0.00123 -0.00017 0.00028 201 2S -0.00013 0.00536 -0.00228 0.00023 -0.00100 202 3S -0.00013 0.01333 -0.00484 0.00054 -0.00138 203 4PX 0.00015 0.00392 0.00111 0.00062 -0.00102 204 4PY 0.00026 -0.01229 0.00273 0.00017 0.00022 205 4PZ 0.00107 -0.00237 0.00180 -0.00345 -0.00018 206 5PX 0.00002 0.00678 -0.00202 0.00031 -0.00183 207 5PY 0.00009 -0.00624 0.00150 -0.00027 0.00070 208 5PZ 0.00016 -0.00113 0.00069 -0.00118 0.00008 209 14 H 1S -0.00003 0.00404 -0.00177 0.00016 -0.00005 210 2S -0.00002 0.00460 -0.00223 0.00014 0.00123 211 15 H 1S -0.00008 -0.00657 0.00312 -0.00064 0.00092 212 2S 0.00001 -0.00451 0.00209 -0.00066 -0.00629 213 16 H 1S -0.00002 0.00329 -0.00106 0.00007 0.00001 214 2S -0.00004 0.00296 -0.00119 0.00007 -0.00113 215 17 H 1S 0.00007 -0.00580 0.00289 -0.00036 -0.00005 216 2S 0.00008 -0.00781 0.00339 -0.00047 0.00073 217 18 H 1S 0.00016 -0.00489 0.00128 0.00000 -0.00037 218 2S 0.00012 -0.00739 0.00231 -0.00011 0.00027 146 147 148 149 150 146 7D+1 0.75378 147 7D-1 0.00019 0.75349 148 7D+2 -0.00118 0.00070 0.74703 149 7D-2 -0.00041 -0.00048 0.00227 0.74290 150 8D 0 0.00068 0.00058 -0.00012 -0.00028 0.05714 151 8D+1 0.21123 -0.00004 -0.00095 -0.00038 0.00034 152 8D-1 0.00007 0.21157 0.00042 0.00003 0.00030 153 8D+2 -0.00092 0.00030 0.20719 0.00065 -0.00008 154 8D-2 -0.00037 -0.00005 0.00087 0.20500 -0.00006 155 8 N 1S -0.00021 -0.00002 0.00101 -0.00194 -0.00022 156 2S 0.00062 0.00006 -0.00231 0.00473 0.00026 157 3S -0.00037 0.00032 -0.00557 0.00612 0.00104 158 4PX 0.00106 -0.00006 -0.00388 0.01053 0.00122 159 4PY -0.00026 0.00016 -0.00127 -0.00114 0.00019 160 4PZ 0.00089 -0.00061 -0.00033 -0.00018 -0.00003 161 5PX 0.00191 0.00017 -0.00581 0.00292 0.00014 162 5PY 0.00065 -0.00060 0.01258 0.00751 0.00026 163 5PZ 0.00271 -0.00097 0.00128 0.00094 0.00003 164 9 C 1S 0.00000 -0.00001 0.00054 0.00003 -0.00002 165 2S -0.00007 0.00016 -0.00013 0.00019 -0.00025 166 3S 0.00011 -0.00114 -0.00602 -0.00053 0.00263 167 4PX -0.00007 0.00007 -0.00209 0.00009 0.00019 168 4PY -0.00022 0.00001 0.00562 -0.00165 -0.00064 169 4PZ 0.00144 -0.00197 0.00066 -0.00012 -0.00016 170 5PX 0.00110 0.00021 0.00943 0.01529 -0.00013 171 5PY 0.00348 -0.00072 0.01353 0.00501 -0.00114 172 5PZ -0.00095 -0.00182 0.00192 0.00079 -0.00021 173 10 C 1S -0.00004 -0.00001 -0.00002 -0.00024 -0.00001 174 2S -0.00005 0.00000 -0.00098 0.00003 0.00015 175 3S 0.00079 0.00035 0.00702 0.00959 -0.00121 176 4PX 0.00015 0.00000 0.00027 0.00152 -0.00009 177 4PY -0.00004 -0.00004 -0.00016 0.00014 -0.00033 178 4PZ 0.00027 0.00021 -0.00007 -0.00004 -0.00005 179 5PX 0.00175 0.00035 0.00634 0.00872 -0.00071 180 5PY -0.00226 0.00062 -0.00465 -0.00527 -0.00047 181 5PZ 0.00118 0.00075 -0.00082 -0.00084 -0.00001 182 11 C 1S -0.00001 -0.00001 0.00035 -0.00005 0.00002 183 2S -0.00006 0.00006 -0.00058 0.00025 -0.00008 184 3S 0.00111 -0.00007 -0.00621 0.00021 0.00033 185 4PX 0.00000 0.00004 -0.00111 0.00022 -0.00003 186 4PY 0.00006 -0.00021 0.00044 -0.00028 0.00006 187 4PZ -0.00079 0.00168 0.00006 -0.00014 0.00006 188 5PX -0.00085 -0.00022 -0.00142 -0.00281 0.00069 189 5PY -0.00126 -0.00013 -0.00545 -0.00608 0.00000 190 5PZ -0.00113 0.00062 -0.00071 -0.00080 0.00001 191 12 C 1S -0.00008 0.00001 0.00000 -0.00058 -0.00009 192 2S 0.00007 -0.00003 -0.00020 0.00154 0.00022 193 3S 0.00108 0.00038 -0.00092 0.00354 -0.00038 194 4PX 0.00038 -0.00008 0.00031 0.00322 0.00037 195 4PY 0.00005 0.00002 -0.00003 -0.00002 -0.00015 196 4PZ -0.00037 -0.00019 0.00011 0.00009 0.00000 197 5PX -0.00024 0.00006 -0.00525 -0.00202 0.00003 198 5PY -0.00069 0.00047 -0.01024 -0.00598 -0.00023 199 5PZ -0.00020 0.00032 -0.00116 -0.00076 -0.00001 200 13 C 1S 0.00012 -0.00004 0.00048 0.00097 0.00010 201 2S -0.00030 0.00016 -0.00130 -0.00259 -0.00028 202 3S -0.00075 0.00045 -0.01024 -0.00808 -0.00028 203 4PX -0.00038 0.00019 -0.00216 -0.00274 -0.00039 204 4PY 0.00005 0.00022 -0.00095 0.00210 -0.00006 205 4PZ 0.00062 -0.00173 -0.00006 0.00039 -0.00005 206 5PX -0.00088 0.00058 -0.01037 -0.00721 -0.00054 207 5PY -0.00021 -0.00045 0.01140 0.00525 0.00009 208 5PZ 0.00040 -0.00171 0.00113 0.00077 0.00002 209 14 H 1S 0.00004 -0.00002 0.00042 0.00033 0.00002 210 2S -0.00043 -0.00018 0.00115 -0.00098 0.00036 211 15 H 1S -0.00019 0.00003 -0.00162 -0.00044 0.00022 212 2S 0.00163 -0.00018 0.01018 -0.00366 -0.00187 213 16 H 1S -0.00005 -0.00003 0.00045 -0.00055 0.00017 214 2S -0.00058 0.00027 0.00079 -0.00237 -0.00023 215 17 H 1S -0.00009 0.00000 0.00009 -0.00061 -0.00011 216 2S 0.00008 -0.00032 0.00416 0.00023 0.00003 217 18 H 1S -0.00019 0.00000 0.00024 -0.00121 -0.00024 218 2S 0.00044 0.00006 0.00113 -0.00188 -0.00006 151 152 153 154 155 151 8D+1 0.05928 152 8D-1 -0.00001 0.05948 153 8D+2 -0.00043 0.00014 0.05757 154 8D-2 -0.00017 0.00003 0.00027 0.05663 155 8 N 1S -0.00009 0.00000 0.00034 -0.00085 1.04880 156 2S 0.00023 0.00000 -0.00066 0.00187 -0.10058 157 3S -0.00005 0.00005 -0.00159 0.00233 -0.11300 158 4PX 0.00044 -0.00011 -0.00095 0.00393 -0.01826 159 4PY -0.00009 -0.00009 0.00134 -0.00052 0.00000 160 4PZ 0.00021 -0.00027 0.00006 -0.00009 -0.00001 161 5PX 0.00060 0.00000 -0.00163 0.00129 -0.02263 162 5PY 0.00018 -0.00012 0.00312 0.00212 0.00000 163 5PZ 0.00076 -0.00032 0.00027 0.00026 -0.00001 164 9 C 1S 0.00003 -0.00002 0.00023 0.00012 0.00691 165 2S -0.00006 0.00008 -0.00024 -0.00017 -0.01195 166 3S 0.00000 -0.00025 -0.00244 -0.00037 0.00342 167 4PX -0.00003 0.00016 -0.00188 0.00017 -0.01809 168 4PY -0.00004 0.00009 0.00074 -0.00050 -0.03263 169 4PZ 0.00030 -0.00052 0.00007 -0.00005 -0.00421 170 5PX 0.00031 0.00010 0.00241 0.00427 0.00808 171 5PY 0.00100 -0.00018 0.00347 0.00152 0.00729 172 5PZ -0.00034 -0.00046 0.00050 0.00023 0.00095 173 10 C 1S -0.00001 0.00003 -0.00026 -0.00010 -0.00077 174 2S -0.00001 -0.00005 0.00016 0.00006 0.00038 175 3S 0.00024 0.00006 0.00236 0.00275 -0.00325 176 4PX 0.00006 -0.00009 0.00089 0.00030 0.00344 177 4PY -0.00002 0.00004 -0.00008 -0.00009 0.00469 178 4PZ 0.00000 0.00007 0.00000 -0.00003 0.00060 179 5PX 0.00051 0.00010 0.00184 0.00255 -0.00102 180 5PY -0.00065 0.00016 -0.00107 -0.00159 -0.00641 181 5PZ 0.00032 0.00019 -0.00019 -0.00025 -0.00084 182 11 C 1S 0.00001 -0.00001 0.00006 -0.00005 -0.00135 183 2S -0.00003 0.00003 -0.00014 0.00010 0.00098 184 3S 0.00031 -0.00001 -0.00176 0.00011 0.01242 185 4PX -0.00001 0.00003 -0.00023 0.00006 0.00353 186 4PY 0.00002 -0.00010 0.00034 -0.00013 0.00000 187 4PZ -0.00025 0.00050 0.00007 -0.00005 0.00000 188 5PX -0.00024 -0.00006 -0.00037 -0.00085 0.00889 189 5PY -0.00036 -0.00006 -0.00138 -0.00181 0.00000 190 5PZ -0.00032 0.00016 -0.00018 -0.00024 0.00000 191 12 C 1S -0.00002 0.00001 0.00004 -0.00032 -0.00077 192 2S 0.00002 -0.00001 -0.00019 0.00066 0.00038 193 3S 0.00034 0.00009 -0.00036 0.00131 -0.00325 194 4PX 0.00014 -0.00002 -0.00042 0.00143 0.00344 195 4PY 0.00002 0.00001 -0.00011 -0.00014 -0.00469 196 4PZ -0.00010 0.00007 0.00002 -0.00001 -0.00059 197 5PX -0.00006 0.00000 -0.00150 -0.00051 -0.00102 198 5PY -0.00019 0.00009 -0.00259 -0.00169 0.00641 199 5PZ -0.00008 0.00017 -0.00028 -0.00022 0.00084 200 13 C 1S 0.00005 -0.00002 0.00013 0.00035 0.00691 201 2S -0.00010 0.00004 -0.00020 -0.00081 -0.01195 202 3S -0.00023 0.00008 -0.00230 -0.00242 0.00342 203 4PX -0.00013 0.00003 0.00018 -0.00139 -0.01809 204 4PY 0.00005 0.00013 -0.00125 0.00053 0.03263 205 4PZ 0.00018 -0.00037 -0.00017 0.00008 0.00419 206 5PX -0.00024 0.00012 -0.00260 -0.00206 0.00808 207 5PY -0.00008 -0.00008 0.00279 0.00146 -0.00729 208 5PZ 0.00016 -0.00049 0.00025 0.00021 -0.00094 209 14 H 1S 0.00002 -0.00001 0.00011 0.00013 -0.00106 210 2S -0.00011 -0.00007 0.00035 -0.00026 0.00381 211 15 H 1S -0.00008 0.00003 -0.00045 -0.00022 0.00797 212 2S 0.00044 -0.00003 0.00292 -0.00109 0.01096 213 16 H 1S -0.00001 -0.00002 0.00007 -0.00006 -0.00245 214 2S -0.00017 0.00007 0.00018 -0.00066 -0.00312 215 17 H 1S -0.00003 0.00001 0.00011 -0.00029 -0.00245 216 2S 0.00001 -0.00007 0.00115 -0.00010 -0.00312 217 18 H 1S -0.00006 0.00003 -0.00013 -0.00061 0.00797 218 2S 0.00012 0.00005 0.00014 -0.00078 0.01096 156 157 158 159 160 156 2S 0.24180 157 3S 0.21500 0.20893 158 4PX 0.03647 0.10473 0.41543 159 4PY 0.00000 -0.00001 -0.00001 0.31380 160 4PZ 0.00002 0.00005 0.00005 0.00097 0.30632 161 5PX 0.05999 0.08467 0.16932 -0.00001 0.00002 162 5PY 0.00000 0.00000 0.00000 -0.04670 -0.02226 163 5PZ 0.00003 0.00004 0.00002 -0.02220 0.12324 164 9 C 1S -0.01203 -0.00696 0.02785 0.03962 0.00511 165 2S 0.02052 0.00793 -0.06092 -0.08545 -0.01103 166 3S -0.00494 -0.00991 -0.05098 -0.12593 -0.01608 167 4PX 0.04053 0.01207 -0.05027 -0.10137 -0.01316 168 4PY 0.07252 0.04492 -0.11968 -0.16596 -0.04192 169 4PZ 0.00936 0.00585 -0.01553 -0.04192 0.15401 170 5PX -0.01836 -0.01402 0.02608 -0.05542 -0.00730 171 5PY -0.00389 -0.00180 0.01148 -0.04644 -0.01174 172 5PZ -0.00053 -0.00023 0.00143 -0.01198 0.04430 173 10 C 1S 0.00193 -0.00082 -0.01234 -0.00554 -0.00072 174 2S -0.00167 0.00508 0.03131 0.01152 0.00151 175 3S 0.00493 0.01724 0.07355 -0.01407 -0.00180 176 4PX -0.01236 0.01165 0.05851 0.02163 0.00282 177 4PY -0.01152 -0.02450 0.00791 0.01471 0.00511 178 4PZ -0.00147 -0.00305 0.00110 0.00512 -0.02437 179 5PX 0.00406 0.00850 0.04066 0.01072 0.00124 180 5PY 0.00742 0.00177 -0.01996 0.04005 0.00750 181 5PZ 0.00098 0.00030 -0.00249 0.00761 -0.01781 182 11 C 1S 0.00202 0.01027 -0.00576 0.00000 0.00000 183 2S -0.00224 -0.01470 0.01243 0.00000 0.00001 184 3S -0.01639 -0.01821 0.04604 0.00000 0.00002 185 4PX -0.00818 -0.02280 0.02113 -0.00001 0.00006 186 4PY 0.00000 0.00000 -0.00001 -0.02429 0.00967 187 4PZ 0.00000 -0.00001 0.00006 0.00963 -0.09795 188 5PX -0.02128 -0.01876 -0.01167 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 -0.00697 0.00462 190 5PZ -0.00001 -0.00001 0.00001 0.00440 -0.04087 191 12 C 1S 0.00193 -0.00082 -0.01234 0.00554 0.00071 192 2S -0.00167 0.00508 0.03131 -0.01152 -0.00148 193 3S 0.00493 0.01724 0.07355 0.01406 0.00187 194 4PX -0.01236 0.01165 0.05851 -0.02164 -0.00274 195 4PY 0.01152 0.02450 -0.00792 0.01472 0.00511 196 4PZ 0.00146 0.00306 -0.00103 0.00510 -0.02437 197 5PX 0.00406 0.00850 0.04066 -0.01073 -0.00119 198 5PY -0.00742 -0.00177 0.01995 0.04004 0.00751 199 5PZ -0.00098 -0.00029 0.00254 0.00760 -0.01781 200 13 C 1S -0.01203 -0.00696 0.02785 -0.03963 -0.00508 201 2S 0.02052 0.00793 -0.06092 0.08546 0.01097 202 3S -0.00495 -0.00991 -0.05098 0.12593 0.01603 203 4PX 0.04053 0.01207 -0.05026 0.10140 0.01296 204 4PY -0.07252 -0.04492 0.11970 -0.16599 -0.04181 205 4PZ -0.00932 -0.00584 0.01533 -0.04183 0.15404 206 5PX -0.01837 -0.01402 0.02608 0.05542 0.00728 207 5PY 0.00390 0.00180 -0.01147 -0.04645 -0.01175 208 5PZ 0.00051 0.00022 -0.00145 -0.01193 0.04430 209 14 H 1S 0.00233 0.00727 0.00076 0.00000 0.00000 210 2S -0.01045 -0.00055 -0.00289 0.00000 0.00000 211 15 H 1S -0.02009 -0.02597 -0.01436 0.02743 0.00353 212 2S -0.01920 -0.02798 -0.03148 0.04707 0.00606 213 16 H 1S 0.00699 0.00683 -0.01623 -0.01703 -0.00219 214 2S 0.00634 0.00040 -0.03539 0.00069 0.00000 215 17 H 1S 0.00699 0.00683 -0.01623 0.01703 0.00217 216 2S 0.00634 0.00040 -0.03539 -0.00068 -0.00003 217 18 H 1S -0.02009 -0.02597 -0.01436 -0.02743 -0.00354 218 2S -0.01920 -0.02798 -0.03148 -0.04707 -0.00609 161 162 163 164 165 161 5PX 0.08460 162 5PY 0.00000 0.01760 163 5PZ 0.00001 -0.00454 0.05212 164 9 C 1S 0.01325 -0.00207 -0.00027 1.03891 165 2S -0.02822 0.00519 0.00066 -0.07622 0.19528 166 3S -0.02630 0.02226 0.00293 -0.08761 0.14911 167 4PX -0.02953 0.03042 0.00383 0.00147 -0.00087 168 4PY -0.02058 0.02780 -0.00442 0.00618 -0.01212 169 4PZ -0.00280 -0.00436 0.06146 0.00079 -0.00154 170 5PX 0.00390 0.01399 0.00170 -0.00041 0.01112 171 5PY 0.00760 0.01425 -0.00047 0.01876 -0.03774 172 5PZ 0.00090 -0.00051 0.01821 0.00242 -0.00484 173 10 C 1S -0.00528 0.00304 0.00038 0.00954 -0.01908 174 2S 0.01436 -0.00553 -0.00069 -0.01880 0.03424 175 3S 0.03180 0.00005 0.00001 -0.00626 0.01863 176 4PX 0.02938 -0.02258 -0.00285 -0.04839 0.10208 177 4PY 0.00022 0.02662 0.00591 -0.00281 0.00590 178 4PZ 0.00000 0.00591 -0.01842 -0.00039 0.00083 179 5PX 0.01823 -0.00184 -0.00031 0.01923 -0.02233 180 5PY -0.00750 -0.00843 0.00025 -0.01006 0.01894 181 5PZ -0.00094 0.00028 -0.01050 -0.00128 0.00243 182 11 C 1S -0.00186 0.00000 0.00000 -0.00181 0.00305 183 2S 0.00440 0.00000 0.00000 0.00319 -0.00709 184 3S 0.01474 0.00000 0.00001 0.01019 -0.01566 185 4PX -0.00096 0.00000 0.00002 0.00744 -0.01760 186 4PY 0.00000 -0.03477 0.00227 -0.00443 0.01334 187 4PZ 0.00002 0.00225 -0.05199 -0.00056 0.00170 188 5PX -0.01022 0.00000 0.00000 -0.00505 0.00697 189 5PY 0.00000 -0.00523 0.00209 -0.01782 0.02560 190 5PZ 0.00001 0.00198 -0.02041 -0.00230 0.00330 191 12 C 1S -0.00528 -0.00304 -0.00039 -0.00205 0.00365 192 2S 0.01436 0.00553 0.00071 0.00375 -0.00860 193 3S 0.03180 -0.00005 0.00002 0.01657 -0.03198 194 4PX 0.02938 0.02257 0.00289 0.00284 -0.01040 195 4PY -0.00023 0.02662 0.00591 -0.00454 0.00999 196 4PZ 0.00005 0.00593 -0.01841 -0.00059 0.00129 197 5PX 0.01823 0.00184 0.00034 -0.00707 0.00796 198 5PY 0.00750 -0.00843 0.00026 0.00010 0.00057 199 5PZ 0.00097 0.00028 -0.01050 0.00001 0.00008 200 13 C 1S 0.01325 0.00207 0.00028 -0.00175 0.00386 201 2S -0.02822 -0.00519 -0.00069 0.00386 -0.01105 202 3S -0.02630 -0.02226 -0.00295 0.01160 -0.02030 203 4PX -0.02953 -0.03041 -0.00391 0.00185 -0.00181 204 4PY 0.02060 0.02780 -0.00440 -0.01095 0.02667 205 4PZ 0.00271 -0.00439 0.06146 -0.00141 0.00344 206 5PX 0.00390 -0.01399 -0.00171 0.00045 -0.00773 207 5PY -0.00759 0.01425 -0.00047 -0.00477 0.00423 208 5PZ -0.00092 -0.00052 0.01821 -0.00062 0.00057 209 14 H 1S 0.00599 0.00000 0.00000 -0.00379 0.00894 210 2S 0.00172 0.00000 0.00000 -0.00742 0.01458 211 15 H 1S -0.02269 -0.00179 -0.00024 -0.03422 0.07299 212 2S -0.02363 -0.00231 -0.00030 -0.00084 0.00586 213 16 H 1S -0.00588 -0.00854 -0.00111 0.00657 -0.01602 214 2S -0.01426 -0.01120 -0.00149 0.00846 -0.01527 215 17 H 1S -0.00588 0.00854 0.00110 -0.00060 0.00215 216 2S -0.01426 0.01120 0.00148 -0.00371 0.00676 217 18 H 1S -0.02269 0.00179 0.00022 -0.00516 0.01236 218 2S -0.02364 0.00231 0.00028 -0.00427 0.01681 166 167 168 169 170 166 3S 0.14443 167 4PX 0.03020 0.29262 168 4PY 0.02272 -0.02224 0.28670 169 4PZ 0.00297 -0.00280 0.00559 0.24362 170 5PX 0.02206 0.02940 0.00758 0.00096 0.02069 171 5PY -0.01315 0.00997 0.05830 -0.00261 0.01225 172 5PZ -0.00166 0.00117 -0.00247 0.07822 0.00159 173 10 C 1S -0.00184 0.04826 -0.00062 -0.00005 -0.00481 174 2S 0.01270 -0.09684 0.00089 0.00006 0.00081 175 3S 0.00871 -0.08749 0.01819 0.00227 0.00838 176 4PX 0.05410 -0.21512 -0.00384 -0.00076 -0.01461 177 4PY 0.01895 -0.00305 0.01471 -0.01949 0.02377 178 4PZ 0.00242 -0.00063 -0.01947 0.16339 0.00308 179 5PX -0.02436 0.00393 -0.01553 -0.00206 0.00266 180 5PY 0.00389 -0.01380 -0.02328 -0.01053 -0.01053 181 5PZ 0.00046 -0.00180 -0.01052 0.05659 -0.00134 182 11 C 1S 0.00983 -0.00950 0.00260 0.00033 -0.00610 183 2S -0.01706 0.02402 -0.00594 -0.00075 0.00843 184 3S -0.01864 0.02129 -0.02377 -0.00305 0.01076 185 4PX -0.03934 0.03241 -0.00092 -0.00009 0.02161 186 4PY -0.02726 -0.02238 0.01225 0.00088 -0.01495 187 4PZ -0.00362 -0.00289 0.00093 0.00524 -0.00186 188 5PX 0.00515 -0.00968 -0.00564 -0.00069 0.00268 189 5PY 0.01760 -0.04127 0.01667 0.00259 -0.00356 190 5PZ 0.00224 -0.00535 0.00266 -0.00325 -0.00045 191 12 C 1S 0.01338 -0.00295 0.00473 0.00060 -0.00914 192 2S -0.01957 0.00677 -0.01184 -0.00152 0.01392 193 3S -0.04053 0.01693 -0.04521 -0.00579 0.00843 194 4PX 0.01414 -0.01536 -0.02024 -0.00256 0.01598 195 4PY 0.04866 -0.02093 0.00370 0.01391 0.00206 196 4PZ 0.00630 -0.00262 0.01390 -0.10251 0.00036 197 5PX 0.00787 -0.02037 0.00237 0.00033 0.00394 198 5PY -0.01062 -0.02819 -0.03650 0.00166 -0.00676 199 5PZ -0.00137 -0.00358 0.00168 -0.04964 -0.00083 200 13 C 1S 0.01160 0.00185 0.01094 0.00142 0.00045 201 2S -0.02030 -0.00181 -0.02667 -0.00344 -0.00773 202 3S -0.03994 -0.02624 -0.06857 -0.00897 -0.02210 203 4PX -0.02624 0.00228 -0.01547 -0.00200 -0.02652 204 4PY 0.06858 0.01547 0.04899 0.01167 0.05171 205 4PZ 0.00894 0.00204 0.01166 -0.04039 0.00666 206 5PX -0.02210 -0.02652 -0.05171 -0.00667 -0.00727 207 5PY 0.02172 0.03093 0.03361 0.00769 0.01280 208 5PZ 0.00287 0.00394 0.00765 -0.02427 0.00166 209 14 H 1S 0.01491 -0.02103 -0.00049 -0.00009 -0.00768 210 2S 0.01956 -0.04008 -0.00099 -0.00014 -0.00678 211 15 H 1S 0.04910 0.08650 -0.12800 -0.01639 0.00621 212 2S -0.00236 0.06599 -0.07909 -0.01015 -0.00072 213 16 H 1S -0.01850 0.01858 0.01054 0.00137 -0.00596 214 2S -0.02206 0.03159 0.00059 0.00007 -0.00983 215 17 H 1S 0.00798 -0.00183 0.00042 0.00005 0.00114 216 2S 0.01867 0.00609 0.02171 0.00283 0.00221 217 18 H 1S 0.01941 0.01323 0.02353 0.00302 0.01269 218 2S 0.02153 0.01435 0.04246 0.00548 0.00949 171 172 173 174 175 171 5PY 0.03169 172 5PZ 0.00068 0.02646 173 10 C 1S -0.00405 -0.00053 1.03929 174 2S 0.01352 0.00174 -0.07425 0.18696 175 3S 0.01805 0.00235 -0.09021 0.14311 0.12672 176 4PX -0.04126 -0.00528 0.00029 -0.00372 0.01311 177 4PY 0.01494 -0.00478 0.00154 -0.00700 0.01337 178 4PZ -0.00481 0.05123 0.00020 -0.00090 0.00172 179 5PX 0.00111 0.00011 0.01128 -0.02445 -0.01649 180 5PY -0.02103 -0.00515 0.01033 -0.03019 -0.02557 181 5PZ -0.00516 0.01813 0.00134 -0.00390 -0.00331 182 11 C 1S -0.00528 -0.00067 0.00942 -0.01816 -0.00955 183 2S 0.00696 0.00088 -0.01820 0.03289 0.02329 184 3S 0.00652 0.00082 -0.00755 0.02091 0.01942 185 4PX 0.01444 0.00185 -0.02472 0.05042 0.04673 186 4PY -0.03222 -0.00321 0.04067 -0.08428 -0.06691 187 4PZ -0.00326 -0.00715 0.00523 -0.01084 -0.00860 188 5PX -0.00058 -0.00006 -0.00171 0.01155 0.00718 189 5PY -0.00541 -0.00019 -0.01803 0.02460 0.02657 190 5PZ -0.00020 -0.00372 -0.00233 0.00318 0.00344 191 12 C 1S -0.00208 -0.00027 -0.00171 0.00358 0.00453 192 2S 0.00026 0.00004 0.00358 -0.00786 -0.00965 193 3S -0.00097 -0.00014 0.00453 -0.00965 -0.01047 194 4PX 0.02825 0.00358 -0.00169 0.00446 -0.01324 195 4PY 0.00254 0.00634 -0.00917 0.02245 0.03191 196 4PZ 0.00639 -0.04573 -0.00118 0.00289 0.00410 197 5PX 0.00424 0.00056 -0.01635 0.02293 0.02564 198 5PY -0.01502 0.00067 -0.00333 0.00470 0.00589 199 5PZ 0.00068 -0.02026 -0.00043 0.00061 0.00075 200 13 C 1S 0.00477 0.00062 -0.00205 0.00375 0.01657 201 2S -0.00423 -0.00057 0.00365 -0.00860 -0.03198 202 3S -0.02172 -0.00289 0.01338 -0.01957 -0.04053 203 4PX -0.03093 -0.00394 -0.00295 0.00678 0.01693 204 4PY 0.03361 0.00770 -0.00473 0.01184 0.04521 205 4PZ 0.00766 -0.02426 -0.00061 0.00152 0.00581 206 5PX -0.01280 -0.00166 -0.00914 0.01392 0.00843 207 5PY 0.01683 0.00370 0.00208 -0.00027 0.00097 208 5PZ 0.00369 -0.01117 0.00026 -0.00003 0.00015 209 14 H 1S -0.00452 -0.00058 0.00583 -0.01407 -0.01525 210 2S -0.00510 -0.00064 0.00611 -0.00999 -0.01188 211 15 H 1S -0.03600 -0.00470 0.00665 -0.01562 -0.02909 212 2S -0.01481 -0.00199 0.00724 -0.01212 -0.02425 213 16 H 1S 0.01111 0.00143 -0.03300 0.07052 0.04230 214 2S -0.00250 -0.00033 -0.00035 0.00347 -0.01032 215 17 H 1S -0.00558 -0.00070 -0.00369 0.00875 0.01434 216 2S 0.00296 0.00041 -0.00690 0.01387 0.01719 217 18 H 1S 0.00602 0.00084 -0.00001 0.00025 0.00658 218 2S 0.00436 0.00064 0.00168 -0.00441 0.00432 176 177 178 179 180 176 4PX 0.28415 177 4PY 0.00706 0.29235 178 4PZ 0.00094 0.00602 0.24645 179 5PX 0.00597 0.01083 0.00140 0.01759 180 5PY 0.04047 0.02772 -0.00789 0.00285 0.02470 181 5PZ 0.00516 -0.00787 0.08781 0.00039 -0.00107 182 11 C 1S 0.02402 -0.04096 -0.00527 -0.01216 0.00298 183 2S -0.05089 0.08435 0.01084 0.02082 0.00408 184 3S -0.03836 0.06915 0.00890 0.01934 0.00080 185 4PX -0.04925 0.09393 0.01200 0.00853 -0.01194 186 4PY 0.10099 -0.15098 -0.03995 0.02638 0.01903 187 4PZ 0.01291 -0.03997 0.15418 0.00345 -0.00445 188 5PX 0.00779 -0.01359 -0.00174 -0.00650 -0.00487 189 5PY 0.03965 0.00870 -0.00563 -0.00939 0.00534 190 5PZ 0.00511 -0.00559 0.05127 -0.00121 -0.00160 191 12 C 1S -0.00169 0.00917 0.00118 -0.01635 0.00333 192 2S 0.00446 -0.02245 -0.00288 0.02293 -0.00471 193 3S -0.01324 -0.03191 -0.00411 0.02564 -0.00590 194 4PX 0.01072 0.00797 0.00106 0.01557 -0.02658 195 4PY -0.00798 0.03500 0.00589 -0.03745 -0.00054 196 4PZ -0.00104 0.00590 -0.00995 -0.00476 0.00164 197 5PX 0.01558 0.03745 0.00478 0.00090 -0.00044 198 5PY 0.02657 -0.00055 0.00166 0.00044 0.01067 199 5PZ 0.00340 0.00169 -0.01329 0.00009 0.00241 200 13 C 1S 0.00284 0.00454 0.00059 -0.00707 -0.00010 201 2S -0.01040 -0.00999 -0.00130 0.00796 -0.00057 202 3S 0.01414 -0.04866 -0.00628 0.00787 0.01062 203 4PX -0.01536 0.02092 0.00270 -0.02037 0.02819 204 4PY 0.02023 0.00370 0.01392 -0.00237 -0.03651 205 4PZ 0.00264 0.01393 -0.10250 -0.00030 0.00169 206 5PX 0.01597 -0.00207 -0.00030 0.00394 0.00676 207 5PY -0.02826 0.00254 0.00636 -0.00425 -0.01502 208 5PZ -0.00353 0.00634 -0.04574 -0.00054 0.00068 209 14 H 1S 0.02236 -0.01058 -0.00135 0.00560 0.00862 210 2S 0.04497 -0.03040 -0.00387 -0.00125 0.00433 211 15 H 1S -0.02444 0.01273 0.00163 -0.00231 0.01724 212 2S -0.05655 0.01565 0.00196 -0.00014 0.00790 213 16 H 1S -0.07341 -0.13357 -0.01726 -0.01488 -0.03361 214 2S -0.04422 -0.10139 -0.01309 -0.00290 -0.01121 215 17 H 1S -0.01027 0.01758 0.00226 -0.01282 0.00610 216 2S -0.02193 0.03943 0.00506 -0.01703 0.00244 217 18 H 1S -0.00332 0.00192 0.00024 -0.00509 -0.00813 218 2S -0.00119 0.00345 0.00044 -0.00719 -0.00295 181 182 183 184 185 181 5PZ 0.03279 182 11 C 1S 0.00038 1.03932 183 2S 0.00054 -0.07530 0.19002 184 3S 0.00012 -0.08577 0.13792 0.10819 185 4PX -0.00156 0.00151 -0.00720 0.00981 0.29883 186 4PY -0.00443 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.05274 0.00000 0.00000 0.00000 0.00003 188 5PX -0.00063 0.01772 -0.04363 -0.03060 0.04149 189 5PY -0.00164 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.01747 0.00001 -0.00002 -0.00001 -0.00002 191 12 C 1S 0.00042 0.00942 -0.01820 -0.00755 -0.02472 192 2S -0.00059 -0.01816 0.03289 0.02091 0.05042 193 3S -0.00073 -0.00955 0.02329 0.01943 0.04674 194 4PX -0.00338 0.02402 -0.05089 -0.03836 -0.04925 195 4PY 0.00165 0.04095 -0.08434 -0.06915 -0.09390 196 4PZ -0.01330 0.00529 -0.01089 -0.00893 -0.01219 197 5PX -0.00008 -0.01216 0.02082 0.01934 0.00853 198 5PY 0.00241 -0.00298 -0.00408 -0.00080 0.01194 199 5PZ -0.00767 -0.00039 -0.00052 -0.00010 0.00152 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 0.00138 0.00983 -0.01706 -0.01864 -0.03934 203 4PX 0.00361 -0.00950 0.02402 0.02129 0.03241 204 4PY 0.00168 -0.00260 0.00593 0.02376 0.00091 205 4PZ -0.04963 -0.00034 0.00077 0.00307 0.00012 206 5PX 0.00085 -0.00610 0.00843 0.01076 0.02161 207 5PY 0.00068 0.00528 -0.00696 -0.00652 -0.01444 208 5PZ -0.02026 0.00067 -0.00088 -0.00081 -0.00183 209 14 H 1S 0.00111 -0.03291 0.07033 0.04372 -0.15440 210 2S 0.00057 0.00120 0.00058 -0.00594 -0.11288 211 15 H 1S 0.00224 -0.00377 0.00901 0.00996 0.01028 212 2S 0.00102 -0.00488 0.01096 0.00932 0.01906 213 16 H 1S -0.00434 0.00574 -0.01374 -0.01471 0.00165 214 2S -0.00144 0.00580 -0.00937 -0.01132 -0.00549 215 17 H 1S 0.00077 0.00574 -0.01374 -0.01471 0.00165 216 2S 0.00029 0.00580 -0.00937 -0.01132 -0.00549 217 18 H 1S -0.00107 -0.00377 0.00901 0.00996 0.01028 218 2S -0.00040 -0.00488 0.01096 0.00932 0.01906 186 187 188 189 190 186 4PY 0.28240 187 4PZ 0.00667 0.23158 188 5PX 0.00000 -0.00002 0.01994 189 5PY 0.00481 -0.00944 0.00000 0.02053 190 5PZ -0.00933 0.07623 0.00000 -0.00075 0.02623 191 12 C 1S -0.04067 -0.00525 -0.00171 0.01803 0.00233 192 2S 0.08427 0.01088 0.01155 -0.02460 -0.00317 193 3S 0.06690 0.00865 0.00718 -0.02657 -0.00343 194 4PX -0.10097 -0.01310 0.00779 -0.03964 -0.00516 195 4PY -0.15095 -0.04005 0.01359 0.00870 -0.00558 196 4PZ -0.04004 0.15416 0.00170 -0.00566 0.05126 197 5PX -0.02637 -0.00349 -0.00650 0.00940 0.00119 198 5PY 0.01904 -0.00443 0.00487 0.00534 -0.00159 199 5PZ -0.00445 0.05274 0.00061 -0.00163 0.01748 200 13 C 1S 0.00442 0.00057 -0.00505 0.01782 0.00229 201 2S -0.01333 -0.00172 0.00697 -0.02561 -0.00330 202 3S 0.02726 0.00358 0.00515 -0.01760 -0.00224 203 4PX 0.02238 0.00291 -0.00968 0.04127 0.00535 204 4PY 0.01225 0.00093 0.00564 0.01666 0.00266 205 4PZ 0.00090 0.00524 0.00069 0.00263 -0.00325 206 5PX 0.01494 0.00189 0.00268 0.00356 0.00046 207 5PY -0.03222 -0.00328 0.00058 -0.00541 -0.00020 208 5PZ -0.00320 -0.00715 0.00006 -0.00019 -0.00372 209 14 H 1S 0.00001 -0.00007 -0.03664 0.00000 -0.00002 210 2S 0.00001 -0.00005 -0.01259 0.00000 -0.00001 211 15 H 1S -0.01677 -0.00217 0.00344 -0.00918 -0.00121 212 2S -0.02952 -0.00379 0.00181 -0.01325 -0.00172 213 16 H 1S 0.02379 0.00307 0.01012 -0.00340 -0.00043 214 2S 0.05960 0.00770 0.00372 -0.00775 -0.00099 215 17 H 1S -0.02379 -0.00307 0.01012 0.00340 0.00044 216 2S -0.05959 -0.00771 0.00372 0.00775 0.00100 217 18 H 1S 0.01676 0.00218 0.00344 0.00918 0.00121 218 2S 0.02952 0.00381 0.00181 0.01325 0.00172 191 192 193 194 195 191 12 C 1S 1.03929 192 2S -0.07425 0.18696 193 3S -0.09021 0.14311 0.12672 194 4PX 0.00029 -0.00372 0.01311 0.28415 195 4PY -0.00154 0.00700 -0.01337 -0.00707 0.29235 196 4PZ -0.00020 0.00089 -0.00171 -0.00090 0.00601 197 5PX 0.01128 -0.02445 -0.01649 0.00597 -0.01083 198 5PY -0.01033 0.03019 0.02558 -0.04046 0.02773 199 5PZ -0.00133 0.00388 0.00330 -0.00523 -0.00788 200 13 C 1S 0.00954 -0.01880 -0.00626 -0.04839 0.00282 201 2S -0.01908 0.03424 0.01863 0.10208 -0.00592 202 3S -0.00184 0.01270 0.00871 0.05410 -0.01895 203 4PX 0.04826 -0.09684 -0.08749 -0.21512 0.00310 204 4PY 0.00062 -0.00088 -0.01818 0.00389 0.01471 205 4PZ 0.00009 -0.00015 -0.00235 0.00041 -0.01948 206 5PX -0.00481 0.00081 0.00837 -0.01461 -0.02377 207 5PY 0.00405 -0.01352 -0.01805 0.04127 0.01494 208 5PZ 0.00052 -0.00174 -0.00234 0.00522 -0.00480 209 14 H 1S 0.00583 -0.01407 -0.01525 0.02236 0.01058 210 2S 0.00611 -0.00999 -0.01188 0.04497 0.03039 211 15 H 1S -0.00001 0.00025 0.00658 -0.00332 -0.00192 212 2S 0.00168 -0.00441 0.00432 -0.00119 -0.00345 213 16 H 1S -0.00369 0.00875 0.01434 -0.01027 -0.01758 214 2S -0.00690 0.01387 0.01719 -0.02193 -0.03942 215 17 H 1S -0.03300 0.07052 0.04230 -0.07340 0.13358 216 2S -0.00035 0.00347 -0.01032 -0.04421 0.10139 217 18 H 1S 0.00665 -0.01562 -0.02909 -0.02444 -0.01272 218 2S 0.00724 -0.01212 -0.02425 -0.05655 -0.01564 196 197 198 199 200 196 4PZ 0.24645 197 5PX -0.00148 0.01759 198 5PY -0.00793 -0.00285 0.02470 199 5PZ 0.08780 -0.00041 -0.00107 0.03279 200 13 C 1S 0.00035 0.01923 0.01005 0.00130 1.03891 201 2S -0.00073 -0.02233 -0.01894 -0.00245 -0.07622 202 3S -0.00237 -0.02436 -0.00388 -0.00048 -0.08761 203 4PX 0.00028 0.00393 0.01381 0.00175 0.00147 204 4PY -0.01947 0.01554 -0.02328 -0.01051 -0.00618 205 4PZ 0.16339 0.00202 -0.01052 0.05659 -0.00079 206 5PX -0.00314 0.00266 0.01053 0.00133 -0.00041 207 5PY -0.00477 -0.00111 -0.02103 -0.00516 -0.01876 208 5PZ 0.05123 -0.00013 -0.00514 0.01814 -0.00242 209 14 H 1S 0.00137 0.00560 -0.00862 -0.00111 -0.00379 210 2S 0.00391 -0.00125 -0.00433 -0.00057 -0.00742 211 15 H 1S -0.00025 -0.00509 0.00814 0.00107 -0.00516 212 2S -0.00044 -0.00719 0.00295 0.00039 -0.00427 213 16 H 1S -0.00227 -0.01282 -0.00609 -0.00078 -0.00060 214 2S -0.00508 -0.01703 -0.00244 -0.00030 -0.00371 215 17 H 1S 0.01720 -0.01488 0.03361 0.00433 0.00657 216 2S 0.01305 -0.00290 0.01121 0.00144 0.00846 217 18 H 1S -0.00165 -0.00231 -0.01724 -0.00224 -0.03422 218 2S -0.00201 -0.00014 -0.00790 -0.00102 -0.00083 201 202 203 204 205 201 2S 0.19528 202 3S 0.14911 0.14443 203 4PX -0.00087 0.03020 0.29262 204 4PY 0.01212 -0.02272 0.02223 0.28669 205 4PZ 0.00154 -0.00295 0.00284 0.00561 0.24363 206 5PX 0.01112 0.02206 0.02940 -0.00757 -0.00100 207 5PY 0.03774 0.01315 -0.00997 0.05831 -0.00262 208 5PZ 0.00485 0.00168 -0.00122 -0.00247 0.07822 209 14 H 1S 0.00894 0.01491 -0.02103 0.00050 0.00007 210 2S 0.01458 0.01956 -0.04008 0.00099 0.00010 211 15 H 1S 0.01236 0.01941 0.01323 -0.02353 -0.00301 212 2S 0.01681 0.02153 0.01435 -0.04246 -0.00547 213 16 H 1S 0.00215 0.00798 -0.00183 -0.00042 -0.00005 214 2S 0.00676 0.01867 0.00609 -0.02171 -0.00283 215 17 H 1S -0.01602 -0.01850 0.01858 -0.01054 -0.00135 216 2S -0.01527 -0.02206 0.03159 -0.00060 -0.00004 217 18 H 1S 0.07299 0.04910 0.08650 0.12799 0.01646 218 2S 0.00586 -0.00236 0.06599 0.07908 0.01021 206 207 208 209 210 206 5PX 0.02069 207 5PY -0.01225 0.03169 208 5PZ -0.00159 0.00067 0.02646 209 14 H 1S -0.00768 0.00452 0.00058 0.10521 210 2S -0.00678 0.00510 0.00064 0.06061 0.04924 211 15 H 1S 0.01269 -0.00602 -0.00083 -0.00521 -0.00774 212 2S 0.00949 -0.00436 -0.00063 -0.00921 -0.01226 213 16 H 1S 0.00114 0.00558 0.00070 -0.01261 -0.00591 214 2S 0.00221 -0.00297 -0.00040 -0.00542 -0.00363 215 17 H 1S -0.00596 -0.01111 -0.00144 -0.01261 -0.00591 216 2S -0.00983 0.00250 0.00032 -0.00542 -0.00363 217 18 H 1S 0.00621 0.03600 0.00471 -0.00521 -0.00774 218 2S -0.00072 0.01481 0.00199 -0.00921 -0.01226 211 212 213 214 215 211 15 H 1S 0.10577 212 2S 0.05904 0.04688 213 16 H 1S -0.01142 -0.00092 0.10469 214 2S 0.00007 0.00568 0.05966 0.04821 215 17 H 1S 0.00296 0.00179 -0.00493 -0.00927 0.10469 216 2S -0.00043 0.00247 -0.00927 -0.01574 0.05966 217 18 H 1S -0.00332 -0.00798 0.00296 -0.00043 -0.01142 218 2S -0.00798 -0.01032 0.00179 0.00247 -0.00092 216 217 218 216 2S 0.04821 217 18 H 1S 0.00007 0.10577 218 2S 0.00568 0.05904 0.04688 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ag 1S 1.97101 2 2S 0.00709 0.31865 3 3S 0.00210 0.02813 0.10670 4 4PX 0.00000 0.00000 0.00000 2.01965 5 4PY 0.00000 0.00000 0.00000 0.00000 2.00731 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00584 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00506 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00047 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00021 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00007 -0.00032 0.00000 0.00000 24 2S 0.00006 0.03152 0.00139 -0.00156 0.00000 25 3S -0.00031 -0.01762 -0.02536 0.00045 0.00000 26 4PX 0.00000 -0.00195 0.00081 0.00001 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00210 0.02971 -0.00538 -0.00090 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 -0.00036 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PX 0.00090 0.01422 -0.00927 0.00026 0.00000 33 6PY 0.00000 0.00000 0.00000 0.00000 -0.00022 34 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 7D 0 0.00000 0.00027 0.00019 -0.00001 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00235 0.00055 -0.00005 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00007 0.00052 0.00038 -0.00013 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00030 0.00378 0.00125 -0.00047 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00005 45 3 Ag 1S 0.00000 0.00009 -0.00039 0.00000 0.00000 46 2S 0.00008 0.04424 0.00051 -0.00073 -0.00161 47 3S -0.00031 0.01821 -0.01838 -0.00008 -0.00031 48 4PX 0.00000 -0.00018 0.00010 0.00000 0.00000 49 4PY 0.00000 -0.00090 0.00006 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00047 0.00508 -0.00159 0.00000 0.00014 52 5PY 0.00065 0.00999 -0.00288 -0.00002 0.00065 53 5PZ 0.00000 0.00003 -0.00004 0.00000 0.00001 54 6PX -0.00019 -0.00049 -0.00223 0.00012 -0.00021 55 6PY -0.00044 -0.00159 -0.00607 -0.00001 0.00000 56 6PZ 0.00000 -0.00005 -0.00004 0.00000 0.00000 57 7D 0 0.00000 0.00029 0.00038 0.00000 -0.00001 58 7D+1 0.00000 0.00001 0.00001 0.00000 0.00000 59 7D-1 0.00000 0.00001 0.00001 0.00000 0.00000 60 7D+2 0.00000 0.00013 0.00018 -0.00001 -0.00001 61 7D-2 0.00000 0.00103 0.00089 0.00000 -0.00003 62 8D 0 0.00005 0.00057 0.00084 -0.00003 -0.00011 63 8D+1 0.00000 0.00001 0.00003 0.00000 0.00000 64 8D-1 0.00000 0.00001 0.00002 0.00000 -0.00001 65 8D+2 0.00004 0.00008 0.00041 -0.00008 -0.00003 66 8D-2 0.00014 0.00171 0.00206 -0.00003 -0.00031 67 4 Ag 1S 0.00000 0.00000 0.00003 0.00000 0.00000 68 2S 0.00000 -0.00050 0.00090 0.00000 0.00000 69 3S 0.00005 -0.00073 0.00148 0.00002 0.00005 70 4PX 0.00000 -0.00001 0.00006 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00001 0.00188 -0.00006 -0.00002 -0.00001 74 5PY 0.00000 -0.00041 -0.00021 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6PX -0.00004 0.00081 0.00099 -0.00008 -0.00011 77 6PY 0.00007 0.00103 0.00118 0.00003 0.00000 78 6PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 79 7D 0 0.00000 0.00000 -0.00007 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 83 7D-2 0.00000 -0.00001 0.00004 0.00000 0.00000 84 8D 0 0.00000 -0.00002 -0.00020 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 -0.00004 -0.00005 0.00000 0.00000 88 8D-2 0.00000 -0.00007 0.00008 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00006 0.00000 0.00000 90 2S 0.00000 -0.00055 0.00069 0.00000 0.00000 91 3S 0.00000 -0.00056 -0.00024 0.00005 0.00000 92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00035 0.00049 0.00000 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00004 0.00303 0.00007 0.00002 0.00000 99 6PY 0.00000 0.00000 0.00000 0.00000 -0.00004 100 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00002 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 -0.00001 -0.00011 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 -0.00002 0.00007 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00003 0.00000 0.00000 112 2S 0.00000 -0.00050 0.00090 0.00000 0.00000 113 3S 0.00005 -0.00074 0.00148 0.00002 0.00005 114 4PX 0.00000 -0.00001 0.00006 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00001 0.00188 -0.00006 -0.00002 -0.00001 118 5PY 0.00000 -0.00041 -0.00021 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 120 6PX -0.00004 0.00080 0.00099 -0.00008 -0.00011 121 6PY 0.00007 0.00103 0.00118 0.00003 0.00000 122 6PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 123 7D 0 0.00000 0.00000 -0.00007 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 127 7D-2 0.00000 -0.00001 0.00004 0.00000 0.00000 128 8D 0 0.00000 -0.00002 -0.00020 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 -0.00004 -0.00005 0.00000 0.00000 132 8D-2 0.00000 -0.00007 0.00008 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00009 -0.00039 0.00000 0.00000 134 2S 0.00008 0.04425 0.00052 -0.00073 -0.00161 135 3S -0.00031 0.01822 -0.01837 -0.00008 -0.00031 136 4PX 0.00000 -0.00018 0.00010 0.00000 0.00000 137 4PY 0.00000 -0.00090 0.00006 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00047 0.00509 -0.00159 0.00000 0.00014 140 5PY 0.00065 0.00999 -0.00288 -0.00002 0.00065 141 5PZ 0.00000 0.00003 -0.00004 0.00000 0.00001 142 6PX -0.00019 -0.00049 -0.00223 0.00012 -0.00021 143 6PY -0.00044 -0.00159 -0.00606 -0.00001 0.00000 144 6PZ 0.00000 -0.00005 -0.00004 0.00000 0.00000 145 7D 0 0.00000 0.00029 0.00038 0.00000 -0.00001 146 7D+1 0.00000 0.00001 0.00001 0.00000 0.00000 147 7D-1 0.00000 0.00001 0.00001 0.00000 0.00000 148 7D+2 0.00000 0.00013 0.00018 -0.00001 -0.00001 149 7D-2 0.00000 0.00103 0.00089 0.00000 -0.00003 150 8D 0 0.00005 0.00057 0.00084 -0.00003 -0.00011 151 8D+1 0.00000 0.00001 0.00003 0.00000 0.00000 152 8D-1 0.00000 0.00001 0.00002 0.00000 -0.00001 153 8D+2 0.00004 0.00008 0.00041 -0.00008 -0.00003 154 8D-2 0.00014 0.00171 0.00206 -0.00003 -0.00031 155 8 N 1S 0.00000 -0.00035 -0.00006 0.00000 0.00000 156 2S -0.00001 0.00451 0.00058 -0.00016 0.00000 157 3S -0.00009 0.01099 -0.00164 -0.00201 0.00000 158 4PX -0.00003 0.01464 -0.00325 -0.00124 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00093 0.01393 -0.00405 -0.00682 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00003 -0.00009 0.00000 0.00000 165 2S 0.00000 -0.00076 0.00116 0.00000 0.00000 166 3S 0.00001 -0.00418 0.00215 0.00002 0.00000 167 4PX 0.00000 -0.00168 -0.00031 0.00000 0.00000 168 4PY 0.00000 -0.00030 0.00061 0.00001 0.00000 169 4PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 170 5PX -0.00001 0.00277 -0.00220 0.00019 0.00015 171 5PY -0.00001 0.00080 0.00003 -0.00011 0.00000 172 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 174 2S 0.00000 0.00002 -0.00019 0.00000 0.00000 175 3S 0.00000 0.00039 -0.00126 0.00000 0.00000 176 4PX 0.00000 0.00012 0.00018 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00068 -0.00066 -0.00002 0.00000 180 5PY 0.00000 -0.00006 0.00007 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 184 3S 0.00000 -0.00001 -0.00018 0.00000 0.00000 185 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00009 0.00009 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 192 2S 0.00000 0.00002 -0.00019 0.00000 0.00000 193 3S 0.00000 0.00039 -0.00126 0.00000 0.00000 194 4PX 0.00000 0.00012 0.00018 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00068 -0.00066 -0.00002 0.00000 198 5PY 0.00000 -0.00006 0.00007 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00003 -0.00009 0.00000 0.00000 201 2S 0.00000 -0.00076 0.00116 0.00000 0.00000 202 3S 0.00001 -0.00418 0.00215 0.00002 0.00000 203 4PX 0.00000 -0.00168 -0.00031 0.00000 0.00000 204 4PY 0.00000 -0.00030 0.00061 0.00001 0.00000 205 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 206 5PX -0.00001 0.00277 -0.00220 0.00019 0.00015 207 5PY -0.00001 0.00080 0.00003 -0.00011 0.00000 208 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 210 2S 0.00000 0.00000 0.00004 0.00000 0.00000 211 15 H 1S 0.00000 -0.00035 -0.00039 0.00000 0.00000 212 2S 0.00000 -0.00081 -0.00034 0.00004 -0.00003 213 16 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 214 2S 0.00000 -0.00002 -0.00006 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 216 2S 0.00000 -0.00002 -0.00006 0.00000 0.00000 217 18 H 1S 0.00000 -0.00035 -0.00039 0.00000 0.00000 218 2S 0.00000 -0.00081 -0.00034 0.00004 -0.00003 6 7 8 9 10 6 4PZ 1.99684 7 5PX 0.00000 0.03351 8 5PY 0.00000 0.00000 0.05822 9 5PZ 0.00173 0.00000 0.00000 0.00526 10 6PX 0.00000 0.00350 0.00000 0.00000 0.01034 11 6PY 0.00000 0.00000 -0.00100 0.00000 0.00000 12 6PZ -0.00018 0.00000 0.00000 0.00049 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00077 0.00000 0.00000 -0.00028 24 2S 0.00000 0.01634 0.00000 0.00000 0.00280 25 3S 0.00000 -0.00550 0.00000 0.00000 -0.00973 26 4PX 0.00000 0.00004 0.00000 0.00000 0.00005 27 4PY 0.00000 0.00000 -0.00035 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 29 5PX 0.00000 0.00703 0.00000 0.00000 -0.00016 30 5PY 0.00000 0.00000 0.00570 0.00000 0.00000 31 5PZ -0.00002 0.00000 0.00000 0.00040 0.00000 32 6PX 0.00000 -0.00040 0.00000 0.00000 0.00159 33 6PY 0.00000 0.00000 -0.00172 0.00000 0.00000 34 6PZ -0.00002 0.00000 0.00000 0.00009 0.00000 35 7D 0 0.00000 0.00051 0.00000 0.00000 -0.00002 36 7D+1 0.00000 0.00000 0.00000 0.00104 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00203 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00010 0.00000 0.00000 40 8D 0 0.00000 0.00075 0.00000 0.00000 -0.00005 41 8D+1 -0.00007 0.00000 0.00000 0.00222 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00271 0.00000 0.00000 0.00001 44 8D-2 0.00000 0.00000 0.00002 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00030 0.00192 0.00001 -0.00016 46 2S -0.00001 0.00708 0.03241 0.00019 -0.00030 47 3S 0.00000 0.00000 0.01171 0.00011 -0.00224 48 4PX 0.00000 0.00000 0.00018 0.00000 -0.00005 49 4PY 0.00000 -0.00015 0.00044 0.00000 0.00001 50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5PX 0.00000 -0.00003 0.00224 0.00003 0.00101 52 5PY 0.00000 0.00078 -0.00291 -0.00003 -0.00028 53 5PZ -0.00001 0.00000 -0.00009 0.00011 0.00000 54 6PX 0.00000 -0.00075 0.00205 0.00004 -0.00227 55 6PY 0.00000 -0.00044 0.00035 0.00001 0.00016 56 6PZ 0.00003 -0.00001 -0.00005 -0.00024 -0.00001 57 7D 0 0.00000 0.00018 0.00069 0.00003 -0.00001 58 7D+1 0.00000 0.00000 0.00003 0.00034 0.00000 59 7D-1 0.00000 0.00002 0.00004 0.00083 0.00000 60 7D+2 0.00000 0.00116 0.00004 0.00001 -0.00013 61 7D-2 0.00000 0.00006 0.00257 0.00002 -0.00011 62 8D 0 0.00000 0.00024 0.00096 0.00006 -0.00002 63 8D+1 -0.00002 0.00000 0.00004 0.00073 0.00001 64 8D-1 -0.00005 0.00003 0.00006 0.00181 0.00000 65 8D+2 0.00000 0.00217 -0.00024 0.00002 -0.00031 66 8D-2 0.00000 -0.00035 0.00376 0.00004 -0.00028 67 4 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00009 68 2S 0.00000 -0.00024 0.00007 0.00001 0.00313 69 3S 0.00000 -0.00032 -0.00126 0.00001 0.00349 70 4PX 0.00000 0.00000 -0.00001 0.00000 0.00003 71 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00070 0.00168 -0.00002 0.00031 74 5PY 0.00000 -0.00023 -0.00003 0.00000 0.00033 75 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 76 6PX 0.00000 0.00085 0.00184 -0.00005 0.00049 77 6PY 0.00000 -0.00019 0.00004 0.00001 -0.00021 78 6PZ 0.00000 -0.00001 0.00000 0.00004 0.00001 79 7D 0 0.00000 0.00001 0.00000 0.00000 -0.00002 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000 83 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00004 -0.00001 0.00000 -0.00004 85 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 -0.00004 -0.00003 0.00000 0.00000 88 8D-2 0.00000 0.00003 -0.00001 0.00000 0.00001 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00013 90 2S 0.00000 -0.00040 0.00000 0.00000 0.00282 91 3S 0.00000 -0.00043 0.00000 0.00000 0.00053 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00048 0.00000 0.00000 0.00042 96 5PY 0.00000 0.00000 -0.00010 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 98 6PX 0.00000 0.00005 0.00000 0.00000 -0.00051 99 6PY 0.00000 0.00000 0.00079 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00001 0.00000 0.00000 -0.00002 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00001 0.00000 0.00000 -0.00006 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00003 0.00000 0.00000 -0.00005 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00001 0.00000 0.00000 0.00009 112 2S 0.00000 -0.00024 0.00007 0.00001 0.00313 113 3S 0.00000 -0.00032 -0.00126 0.00001 0.00349 114 4PX 0.00000 0.00000 -0.00001 0.00000 0.00003 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00070 0.00168 -0.00002 0.00031 118 5PY 0.00000 -0.00023 -0.00003 0.00000 0.00033 119 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001 120 6PX 0.00000 0.00085 0.00184 -0.00004 0.00049 121 6PY 0.00000 -0.00019 0.00004 0.00001 -0.00021 122 6PZ 0.00000 -0.00001 0.00000 0.00004 0.00001 123 7D 0 0.00000 0.00001 0.00000 0.00000 -0.00002 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000 127 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00004 -0.00001 0.00000 -0.00004 129 8D+1 0.00000 0.00001 0.00000 -0.00001 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 -0.00004 -0.00003 0.00000 0.00000 132 8D-2 0.00000 0.00003 -0.00001 0.00000 0.00001 133 7 Ag 1S 0.00000 0.00030 0.00192 0.00001 -0.00016 134 2S -0.00001 0.00709 0.03241 0.00019 -0.00030 135 3S 0.00000 0.00001 0.01170 0.00011 -0.00224 136 4PX 0.00000 0.00000 0.00018 0.00000 -0.00005 137 4PY 0.00000 -0.00015 0.00043 0.00000 0.00001 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX 0.00000 -0.00003 0.00224 0.00003 0.00101 140 5PY 0.00000 0.00078 -0.00290 -0.00003 -0.00028 141 5PZ -0.00001 0.00000 -0.00009 0.00011 0.00000 142 6PX 0.00000 -0.00075 0.00205 0.00004 -0.00226 143 6PY 0.00000 -0.00044 0.00035 0.00001 0.00016 144 6PZ 0.00003 -0.00001 -0.00005 -0.00024 -0.00001 145 7D 0 0.00000 0.00018 0.00069 0.00003 -0.00001 146 7D+1 0.00000 0.00000 0.00003 0.00034 0.00000 147 7D-1 0.00000 0.00002 0.00004 0.00083 0.00000 148 7D+2 0.00000 0.00116 0.00003 0.00001 -0.00013 149 7D-2 0.00000 0.00006 0.00257 0.00002 -0.00011 150 8D 0 0.00000 0.00024 0.00096 0.00006 -0.00002 151 8D+1 -0.00002 0.00000 0.00004 0.00073 0.00001 152 8D-1 -0.00005 0.00003 0.00006 0.00182 0.00000 153 8D+2 0.00000 0.00217 -0.00024 0.00002 -0.00031 154 8D-2 0.00000 -0.00035 0.00377 0.00004 -0.00028 155 8 N 1S 0.00000 -0.00096 0.00000 0.00000 -0.00015 156 2S 0.00000 0.01020 0.00000 0.00000 0.00142 157 3S 0.00000 0.02532 0.00000 0.00000 0.00652 158 4PX 0.00000 0.01250 0.00000 0.00000 -0.00015 159 4PY 0.00000 0.00000 0.00134 0.00000 0.00000 160 4PZ -0.00002 0.00000 0.00000 0.00106 0.00000 161 5PX 0.00000 0.01590 0.00000 0.00000 -0.00070 162 5PY 0.00000 0.00000 0.00128 0.00000 0.00000 163 5PZ -0.00013 0.00000 0.00000 0.00186 0.00000 164 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00032 165 2S 0.00000 -0.00060 -0.00019 0.00000 -0.00227 166 3S 0.00000 -0.00111 -0.00154 -0.00002 -0.00205 167 4PX 0.00000 0.00083 0.00097 0.00001 -0.00010 168 4PY 0.00000 -0.00150 -0.00006 0.00000 -0.00039 169 4PZ 0.00000 -0.00002 0.00000 0.00016 0.00000 170 5PX 0.00000 0.00104 -0.00049 0.00000 0.00004 171 5PY 0.00000 -0.00028 -0.00073 0.00001 0.00001 172 5PZ -0.00002 0.00000 0.00001 0.00022 0.00001 173 10 C 1S 0.00000 0.00001 0.00000 0.00000 0.00009 174 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00050 175 3S 0.00000 0.00049 -0.00003 0.00000 0.00091 176 4PX 0.00000 0.00017 -0.00009 0.00000 0.00020 177 4PY 0.00000 0.00001 0.00000 0.00000 -0.00047 178 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 179 5PX 0.00000 0.00147 0.00015 0.00000 0.00010 180 5PY 0.00000 -0.00006 0.00002 0.00000 -0.00023 181 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00146 184 3S 0.00000 0.00018 0.00000 0.00000 -0.00199 185 4PX 0.00000 0.00001 0.00000 0.00000 -0.00135 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 5PX 0.00000 -0.00056 0.00000 0.00000 -0.00036 189 5PY 0.00000 0.00000 0.00004 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 191 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00009 192 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00050 193 3S 0.00000 0.00049 -0.00003 0.00000 0.00091 194 4PX 0.00000 0.00017 -0.00009 0.00000 0.00020 195 4PY 0.00000 0.00001 0.00000 0.00000 -0.00047 196 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 197 5PX 0.00000 0.00147 0.00015 0.00000 0.00010 198 5PY 0.00000 -0.00006 0.00002 0.00000 -0.00023 199 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 200 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00032 201 2S 0.00000 -0.00060 -0.00019 0.00000 -0.00227 202 3S 0.00000 -0.00112 -0.00155 -0.00001 -0.00206 203 4PX 0.00000 0.00083 0.00097 0.00001 -0.00010 204 4PY 0.00000 -0.00150 -0.00006 0.00000 -0.00039 205 4PZ 0.00000 -0.00002 0.00000 0.00016 0.00000 206 5PX 0.00000 0.00104 -0.00049 0.00000 0.00004 207 5PY 0.00000 -0.00028 -0.00073 0.00001 0.00001 208 5PZ -0.00002 0.00000 0.00001 0.00023 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 210 2S 0.00000 -0.00001 0.00000 0.00000 0.00075 211 15 H 1S 0.00000 0.00022 0.00020 0.00000 -0.00051 212 2S 0.00000 -0.00125 0.00219 0.00003 -0.00161 213 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00028 214 2S 0.00000 -0.00007 0.00002 0.00000 0.00026 215 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00028 216 2S 0.00000 -0.00007 0.00002 0.00000 0.00026 217 18 H 1S 0.00000 0.00022 0.00020 0.00000 -0.00051 218 2S 0.00000 -0.00125 0.00219 0.00003 -0.00161 11 12 13 14 15 11 6PY 0.04703 12 6PZ 0.00000 0.00152 13 7D 0 0.00000 0.00000 1.50552 14 7D+1 0.00000 0.00000 0.00000 1.50810 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.50999 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.17429 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17792 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17815 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00036 0.00000 0.00000 25 3S 0.00000 0.00000 0.00018 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 27 4PY -0.00027 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00073 0.00000 0.00000 30 5PY 0.00410 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00026 0.00000 0.00111 0.00000 32 6PX 0.00000 0.00000 0.00007 0.00000 0.00000 33 6PY -0.01799 0.00000 0.00000 0.00000 0.00000 34 6PZ 0.00000 -0.00037 0.00000 0.00011 0.00000 35 7D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 36 7D+1 0.00000 -0.00005 0.00000 -0.00004 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 39 7D-2 -0.00049 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 41 8D+1 0.00000 -0.00012 0.00000 -0.00014 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 43 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 44 8D-2 -0.00120 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S -0.00043 0.00000 0.00000 0.00000 0.00000 46 2S -0.00266 -0.00009 0.00033 0.00000 0.00001 47 3S -0.01212 -0.00008 0.00036 0.00001 0.00000 48 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 51 5PX -0.00179 -0.00001 0.00025 0.00000 0.00003 52 5PY 0.00035 -0.00001 0.00054 0.00003 0.00003 53 5PZ -0.00002 -0.00024 0.00003 0.00024 0.00089 54 6PX -0.00596 -0.00003 0.00000 0.00000 0.00000 55 6PY 0.00297 -0.00001 -0.00003 0.00000 0.00000 56 6PZ 0.00003 -0.00055 0.00000 0.00002 0.00005 57 7D 0 -0.00003 0.00000 -0.00002 0.00000 0.00000 58 7D+1 0.00001 -0.00002 0.00000 0.00000 -0.00001 59 7D-1 0.00000 0.00010 0.00000 -0.00001 -0.00002 60 7D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 62 8D 0 -0.00007 0.00000 -0.00002 0.00000 0.00000 63 8D+1 0.00003 -0.00004 0.00000 0.00000 -0.00002 64 8D-1 0.00000 0.00025 0.00000 -0.00006 -0.00006 65 8D+2 0.00004 0.00000 -0.00005 0.00000 0.00000 66 8D-2 -0.00002 0.00000 0.00003 0.00000 -0.00001 67 4 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00534 0.00000 0.00000 0.00000 0.00000 69 3S 0.00632 0.00000 -0.00003 -0.00001 0.00000 70 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00057 0.00001 0.00001 0.00000 0.00000 74 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6PX -0.00503 0.00003 0.00000 0.00000 0.00000 77 6PY -0.00122 -0.00001 -0.00001 0.00000 0.00000 78 6PZ -0.00003 0.00013 0.00000 -0.00001 -0.00001 79 7D 0 0.00004 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00002 -0.00002 0.00000 0.00000 0.00000 81 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 82 7D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00010 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00004 -0.00006 0.00000 0.00000 0.00000 86 8D-1 0.00000 -0.00004 0.00000 0.00000 0.00000 87 8D+2 -0.00018 0.00000 0.00000 0.00000 0.00000 88 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5PY 0.00098 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 99 6PY -0.00437 0.00000 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00004 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00010 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2S 0.00533 0.00000 0.00000 0.00000 0.00000 113 3S 0.00632 0.00000 -0.00003 -0.00001 0.00000 114 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00057 0.00001 0.00001 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00503 0.00003 0.00000 0.00000 0.00000 121 6PY -0.00122 -0.00001 -0.00001 0.00000 0.00000 122 6PZ -0.00003 0.00013 0.00000 -0.00001 -0.00001 123 7D 0 0.00004 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00001 -0.00002 0.00000 0.00000 0.00000 125 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 126 7D+2 -0.00006 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00010 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00004 -0.00006 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00004 0.00000 0.00000 0.00000 131 8D+2 -0.00018 0.00000 0.00000 0.00000 0.00000 132 8D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S -0.00043 0.00000 0.00000 0.00000 0.00000 134 2S -0.00267 -0.00009 0.00033 0.00000 0.00001 135 3S -0.01213 -0.00008 0.00036 0.00001 0.00000 136 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 139 5PX -0.00179 -0.00001 0.00025 0.00000 0.00003 140 5PY 0.00035 -0.00001 0.00054 0.00003 0.00003 141 5PZ -0.00002 -0.00024 0.00003 0.00024 0.00089 142 6PX -0.00596 -0.00003 0.00000 0.00000 0.00000 143 6PY 0.00296 -0.00001 -0.00003 0.00000 0.00000 144 6PZ 0.00003 -0.00055 0.00000 0.00002 0.00005 145 7D 0 -0.00003 0.00000 -0.00002 0.00000 0.00000 146 7D+1 0.00001 -0.00002 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00010 0.00000 -0.00001 -0.00002 148 7D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 149 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 150 8D 0 -0.00007 0.00000 -0.00002 0.00000 0.00000 151 8D+1 0.00003 -0.00004 0.00000 0.00000 -0.00002 152 8D-1 0.00000 0.00025 0.00000 -0.00006 -0.00006 153 8D+2 0.00004 0.00000 -0.00005 0.00000 0.00000 154 8D-2 -0.00002 0.00000 0.00003 0.00000 -0.00001 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00053 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 159 4PY -0.00543 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00076 0.00000 -0.00003 0.00000 161 5PX 0.00000 0.00000 -0.00099 0.00000 0.00000 162 5PY 0.00547 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00172 0.00000 0.00052 0.00000 164 9 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 165 2S -0.00235 -0.00003 0.00000 0.00000 0.00000 166 3S -0.00756 -0.00010 -0.00003 -0.00001 0.00000 167 4PX -0.00062 -0.00001 -0.00001 0.00000 0.00000 168 4PY 0.00305 -0.00001 0.00000 0.00000 0.00000 169 4PZ -0.00001 0.00048 0.00000 -0.00001 0.00000 170 5PX -0.00267 -0.00004 0.00028 0.00002 0.00001 171 5PY 0.00349 -0.00001 -0.00002 0.00000 0.00000 172 5PZ -0.00001 0.00058 0.00000 -0.00021 0.00006 173 10 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 174 2S 0.00023 0.00000 0.00000 0.00000 0.00000 175 3S -0.00066 -0.00001 0.00000 0.00000 0.00000 176 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00061 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 179 5PX 0.00045 0.00001 0.00000 0.00000 0.00000 180 5PY -0.00071 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY -0.00023 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00048 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 191 12 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 192 2S 0.00023 0.00000 0.00000 0.00000 0.00000 193 3S -0.00066 -0.00001 0.00000 0.00000 0.00000 194 4PX -0.00013 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00061 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 197 5PX 0.00045 0.00001 0.00000 0.00000 0.00000 198 5PY -0.00071 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 200 13 C 1S 0.00018 0.00000 0.00000 0.00000 0.00000 201 2S -0.00235 -0.00003 0.00000 0.00000 0.00000 202 3S -0.00756 -0.00010 -0.00003 -0.00001 0.00000 203 4PX -0.00062 -0.00001 -0.00001 0.00000 0.00000 204 4PY 0.00305 -0.00001 0.00000 0.00000 0.00000 205 4PZ -0.00001 0.00048 0.00000 -0.00001 0.00000 206 5PX -0.00267 -0.00004 0.00028 0.00002 0.00000 207 5PY 0.00349 -0.00001 -0.00002 0.00000 0.00000 208 5PZ -0.00001 0.00058 0.00000 -0.00021 0.00006 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00178 0.00001 0.00000 0.00000 0.00000 212 2S 0.00553 0.00004 0.00003 0.00000 0.00000 213 16 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 214 2S 0.00117 0.00002 0.00000 0.00000 0.00000 215 17 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 216 2S 0.00117 0.00002 0.00000 0.00000 0.00000 217 18 H 1S 0.00178 0.00001 0.00000 0.00000 0.00000 218 2S 0.00553 0.00004 0.00003 0.00000 0.00000 16 17 18 19 20 16 7D+2 1.47738 17 7D-2 0.00000 1.50001 18 8D 0 0.00000 0.00000 0.11275 19 8D+1 0.00000 0.00000 0.00000 0.11706 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11726 21 8D+2 0.17529 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17513 0.00000 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00008 0.00000 0.00000 24 2S 0.00235 0.00000 0.00070 0.00000 0.00000 25 3S 0.00083 0.00000 0.00036 0.00000 0.00000 26 4PX -0.00006 0.00000 -0.00014 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 29 5PX 0.00343 0.00000 0.00112 0.00000 0.00000 30 5PY 0.00000 -0.00028 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00241 0.00000 32 6PX 0.00005 0.00000 0.00023 0.00000 0.00000 33 6PY 0.00000 -0.00044 0.00000 0.00000 0.00000 34 6PZ 0.00000 0.00000 0.00000 0.00027 0.00000 35 7D 0 -0.00002 0.00000 -0.00004 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 -0.00016 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 38 7D+2 -0.00010 0.00000 0.00010 0.00000 0.00000 39 7D-2 0.00000 -0.00004 0.00000 0.00000 0.00000 40 8D 0 0.00011 0.00000 0.00009 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00054 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 43 8D+2 -0.00011 0.00000 0.00018 0.00000 0.00000 44 8D-2 0.00000 -0.00058 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00004 0.00000 0.00000 46 2S 0.00030 0.00024 0.00079 0.00000 0.00002 47 3S 0.00030 0.00039 0.00083 0.00002 0.00000 48 4PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 49 4PY 0.00000 -0.00003 -0.00010 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 51 5PX 0.00137 0.00002 0.00033 0.00000 0.00005 52 5PY 0.00004 0.00211 0.00070 0.00005 0.00004 53 5PZ 0.00001 0.00002 0.00005 0.00052 0.00191 54 6PX -0.00027 0.00000 -0.00001 0.00000 0.00001 55 6PY -0.00001 0.00000 -0.00008 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00004 0.00012 57 7D 0 -0.00001 -0.00002 -0.00002 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 59 7D-1 0.00000 0.00000 0.00000 -0.00005 -0.00004 60 7D+2 0.00000 -0.00007 -0.00003 0.00000 0.00000 61 7D-2 -0.00008 -0.00004 0.00007 0.00000 0.00000 62 8D 0 0.00002 -0.00005 0.00012 0.00000 0.00001 63 8D+1 -0.00001 0.00000 0.00001 0.00001 0.00023 64 8D-1 0.00000 -0.00001 0.00001 0.00006 0.00032 65 8D+2 -0.00012 -0.00020 -0.00003 0.00001 0.00000 66 8D-2 -0.00057 -0.00017 0.00013 0.00000 0.00001 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 69 3S 0.00003 0.00000 -0.00009 -0.00002 0.00000 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00002 -0.00001 0.00004 0.00000 0.00000 74 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6PX 0.00001 0.00000 0.00002 -0.00001 -0.00001 77 6PY -0.00008 0.00000 -0.00002 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 91 3S 0.00001 0.00000 -0.00005 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX -0.00003 0.00000 -0.00001 0.00000 0.00000 99 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 113 3S 0.00003 0.00000 -0.00009 -0.00002 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00002 -0.00001 0.00004 0.00000 0.00000 118 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 6PX 0.00001 0.00000 0.00002 -0.00001 -0.00001 121 6PY -0.00008 0.00000 -0.00002 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00004 0.00000 0.00000 134 2S 0.00030 0.00024 0.00079 0.00000 0.00002 135 3S 0.00029 0.00039 0.00083 0.00002 0.00000 136 4PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 137 4PY 0.00000 -0.00003 -0.00010 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 139 5PX 0.00137 0.00002 0.00033 0.00000 0.00005 140 5PY 0.00004 0.00211 0.00070 0.00005 0.00004 141 5PZ 0.00001 0.00002 0.00005 0.00052 0.00191 142 6PX -0.00027 0.00000 -0.00001 0.00000 0.00001 143 6PY -0.00001 0.00000 -0.00008 0.00000 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00004 0.00012 145 7D 0 -0.00001 -0.00002 -0.00002 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 147 7D-1 0.00000 0.00000 0.00000 -0.00005 -0.00004 148 7D+2 0.00000 -0.00007 -0.00003 0.00000 0.00000 149 7D-2 -0.00008 -0.00004 0.00007 0.00000 0.00000 150 8D 0 0.00002 -0.00005 0.00012 0.00000 0.00001 151 8D+1 -0.00001 0.00000 0.00001 0.00001 0.00023 152 8D-1 0.00000 -0.00001 0.00001 0.00006 0.00032 153 8D+2 -0.00012 -0.00020 -0.00003 0.00001 0.00000 154 8D-2 -0.00057 -0.00017 0.00013 0.00000 0.00001 155 8 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 156 2S -0.00020 0.00000 -0.00024 0.00000 0.00000 157 3S -0.00132 0.00000 -0.00127 0.00000 0.00000 158 4PX -0.00051 0.00000 -0.00077 0.00000 0.00000 159 4PY 0.00000 -0.00007 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 161 5PX -0.00523 0.00000 -0.00136 0.00000 0.00000 162 5PY 0.00000 0.00087 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00069 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00002 0.00000 0.00000 166 3S 0.00006 -0.00041 -0.00009 -0.00002 0.00000 167 4PX 0.00000 -0.00003 0.00007 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 170 5PX -0.00010 0.00061 0.00051 0.00005 0.00001 171 5PY -0.00024 -0.00001 -0.00006 0.00000 0.00000 172 5PZ -0.00001 0.00000 0.00001 -0.00064 0.00018 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00001 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00003 0.00003 0.00001 0.00001 0.00000 180 5PY 0.00001 0.00000 0.00003 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00001 0.00000 0.00001 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00001 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00003 0.00003 0.00001 0.00001 0.00000 198 5PY 0.00001 0.00000 0.00003 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00002 0.00000 0.00000 202 3S 0.00006 -0.00041 -0.00009 -0.00002 0.00000 203 4PX 0.00000 -0.00003 0.00007 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00004 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 206 5PX -0.00010 0.00062 0.00051 0.00005 0.00001 207 5PY -0.00024 -0.00001 -0.00006 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00001 -0.00064 0.00018 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 212 2S 0.00001 0.00008 0.00023 0.00000 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 218 2S 0.00001 0.00008 0.00023 0.00000 0.00001 21 22 23 24 25 21 8D+2 0.11630 22 8D-2 0.00000 0.11483 23 2 Ag 1S 0.00025 0.00000 1.97081 24 2S 0.00450 0.00000 0.00796 0.30517 25 3S 0.00188 0.00000 -0.00035 -0.00434 0.17444 26 4PX -0.00060 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00489 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 -0.00083 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PX 0.00019 0.00000 0.00000 0.00000 0.00000 33 6PY 0.00000 -0.00116 0.00000 0.00000 0.00000 34 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 7D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 -0.00017 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 -0.00055 0.00000 0.00000 0.00000 40 8D 0 0.00017 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00032 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00008 0.00014 0.00000 0.00002 -0.00024 46 2S 0.00027 0.00013 0.00000 0.03725 -0.01815 47 3S 0.00065 0.00086 0.00034 0.01043 -0.02016 48 4PX -0.00017 -0.00003 0.00000 -0.00023 0.00008 49 4PY 0.00001 -0.00028 0.00000 -0.00075 0.00019 50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5PX 0.00254 -0.00012 0.00020 0.00192 -0.00199 52 5PY -0.00024 0.00310 0.00073 0.00741 -0.00491 53 5PZ 0.00001 0.00003 0.00000 0.00004 -0.00005 54 6PX -0.00070 0.00011 0.00008 -0.00255 -0.00206 55 6PY 0.00000 0.00000 -0.00013 0.00018 -0.00471 56 6PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 57 7D 0 0.00001 -0.00006 0.00000 0.00023 0.00028 58 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 60 7D+2 -0.00010 -0.00020 0.00000 0.00034 0.00023 61 7D-2 -0.00054 -0.00003 0.00000 0.00120 0.00078 62 8D 0 0.00005 0.00001 0.00007 0.00038 0.00060 63 8D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 64 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001 65 8D+2 -0.00030 0.00016 0.00004 0.00055 0.00053 66 8D-2 -0.00066 0.00001 0.00013 0.00194 0.00185 67 4 Ag 1S 0.00000 0.00000 0.00000 -0.00003 -0.00029 68 2S -0.00002 -0.00009 -0.00003 0.02952 -0.02037 69 3S 0.00008 -0.00003 0.00010 0.00950 -0.01900 70 4PX 0.00000 0.00000 0.00000 -0.00029 0.00004 71 4PY 0.00000 0.00000 0.00000 -0.00057 0.00019 72 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 5PX 0.00008 -0.00006 0.00021 0.00430 -0.00176 74 5PY -0.00001 0.00003 0.00050 0.00582 -0.00469 75 5PZ 0.00000 0.00000 0.00000 0.00006 -0.00006 76 6PX 0.00001 -0.00003 -0.00012 0.00027 -0.00156 77 6PY -0.00021 0.00000 0.00003 -0.00139 -0.00451 78 6PZ 0.00000 0.00000 0.00000 -0.00006 0.00005 79 7D 0 0.00000 0.00000 0.00000 0.00019 0.00022 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00034 0.00018 83 7D-2 0.00000 0.00000 0.00000 0.00118 0.00071 84 8D 0 0.00000 0.00000 0.00006 0.00030 0.00048 85 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 86 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000 87 8D+2 0.00000 0.00000 0.00003 0.00060 0.00043 88 8D-2 0.00000 -0.00001 0.00012 0.00199 0.00167 89 5 Ag 1S 0.00000 0.00000 0.00000 -0.00004 -0.00039 90 2S -0.00005 0.00000 -0.00004 0.02668 -0.02342 91 3S 0.00001 0.00000 0.00040 0.00546 -0.02027 92 4PX 0.00000 0.00000 0.00000 -0.00085 0.00023 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00003 0.00000 0.00084 0.01008 -0.00676 96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX -0.00006 0.00000 0.00008 -0.00092 -0.00564 99 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00022 0.00026 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00154 0.00076 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00007 0.00031 0.00055 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00016 0.00262 0.00177 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00003 -0.00029 112 2S -0.00002 -0.00009 -0.00003 0.02952 -0.02038 113 3S 0.00008 -0.00003 0.00010 0.00949 -0.01899 114 4PX 0.00000 0.00000 0.00000 -0.00029 0.00004 115 4PY 0.00000 0.00000 0.00000 -0.00057 0.00019 116 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 5PX 0.00008 -0.00006 0.00021 0.00431 -0.00177 118 5PY -0.00001 0.00003 0.00050 0.00581 -0.00468 119 5PZ 0.00000 0.00000 0.00000 0.00006 -0.00006 120 6PX 0.00001 -0.00003 -0.00012 0.00026 -0.00156 121 6PY -0.00021 0.00000 0.00003 -0.00140 -0.00451 122 6PZ 0.00000 0.00000 0.00000 -0.00006 0.00005 123 7D 0 0.00000 0.00000 0.00000 0.00019 0.00022 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00001 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00034 0.00018 127 7D-2 0.00000 0.00000 0.00000 0.00118 0.00072 128 8D 0 0.00000 0.00000 0.00006 0.00030 0.00048 129 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 130 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000 131 8D+2 0.00000 0.00000 0.00003 0.00060 0.00043 132 8D-2 0.00000 -0.00001 0.00012 0.00200 0.00167 133 7 Ag 1S 0.00008 0.00014 0.00000 0.00002 -0.00024 134 2S 0.00027 0.00013 0.00000 0.03726 -0.01815 135 3S 0.00065 0.00086 0.00034 0.01043 -0.02017 136 4PX -0.00017 -0.00003 0.00000 -0.00023 0.00008 137 4PY 0.00001 -0.00028 0.00000 -0.00075 0.00019 138 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 139 5PX 0.00254 -0.00012 0.00020 0.00192 -0.00199 140 5PY -0.00024 0.00310 0.00074 0.00741 -0.00491 141 5PZ 0.00001 0.00003 0.00000 0.00004 -0.00005 142 6PX -0.00070 0.00011 0.00008 -0.00256 -0.00206 143 6PY 0.00000 0.00000 -0.00013 0.00018 -0.00471 144 6PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 145 7D 0 0.00001 -0.00006 0.00000 0.00023 0.00028 146 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 -0.00001 0.00000 0.00001 0.00000 148 7D+2 -0.00010 -0.00020 0.00000 0.00035 0.00023 149 7D-2 -0.00054 -0.00004 0.00000 0.00120 0.00078 150 8D 0 0.00005 0.00001 0.00007 0.00038 0.00060 151 8D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001 153 8D+2 -0.00030 0.00016 0.00004 0.00055 0.00053 154 8D-2 -0.00066 0.00001 0.00013 0.00194 0.00185 155 8 N 1S 0.00012 0.00000 0.00000 0.00000 0.00000 156 2S -0.00196 0.00000 0.00000 0.00000 -0.00003 157 3S -0.00411 0.00000 0.00000 -0.00006 0.00016 158 4PX -0.00327 0.00000 0.00000 -0.00002 0.00031 159 4PY 0.00000 0.00101 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00634 0.00000 0.00000 -0.00042 0.00052 162 5PY 0.00000 0.00029 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00009 -0.00011 0.00000 0.00000 -0.00002 166 3S 0.00033 -0.00114 0.00000 0.00000 0.00003 167 4PX 0.00014 0.00017 0.00000 0.00000 0.00012 168 4PY 0.00003 0.00002 0.00000 0.00000 -0.00003 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00016 0.00187 0.00000 0.00002 0.00012 171 5PY -0.00064 -0.00030 0.00000 0.00000 -0.00003 172 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S -0.00006 0.00004 0.00000 0.00000 0.00000 176 4PX -0.00001 0.00000 0.00000 0.00000 -0.00001 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00018 0.00019 0.00000 0.00000 -0.00001 180 5PY 0.00005 0.00002 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S -0.00001 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00005 0.00000 0.00000 0.00000 -0.00001 189 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S -0.00006 0.00004 0.00000 0.00000 0.00000 194 4PX -0.00001 0.00000 0.00000 0.00000 -0.00001 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00018 0.00019 0.00000 0.00000 -0.00001 198 5PY 0.00005 0.00002 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00009 -0.00011 0.00000 0.00000 -0.00002 202 3S 0.00033 -0.00114 0.00000 0.00000 0.00003 203 4PX 0.00014 0.00017 0.00000 0.00000 0.00012 204 4PY 0.00003 0.00002 0.00000 0.00000 -0.00003 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00016 0.00187 0.00000 0.00002 0.00012 207 5PY -0.00064 -0.00030 0.00000 0.00000 -0.00003 208 5PZ -0.00001 0.00001 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00002 -0.00003 0.00000 0.00000 0.00006 212 2S 0.00007 0.00036 0.00000 0.00001 0.00008 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00002 -0.00003 0.00000 0.00000 0.00006 218 2S 0.00007 0.00036 0.00000 0.00001 0.00008 26 27 28 29 30 26 4PX 2.01897 27 4PY 0.00000 2.01660 28 4PZ 0.00000 0.00000 1.99750 29 5PX -0.01114 0.00000 0.00000 0.07868 30 5PY 0.00000 -0.01044 0.00000 0.00000 0.07449 31 5PZ 0.00000 0.00000 0.00131 0.00000 0.00000 32 6PX -0.00132 0.00000 0.00000 -0.00412 0.00000 33 6PY 0.00000 -0.00124 0.00000 0.00000 -0.00712 34 6PZ 0.00000 0.00000 -0.00031 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00052 0.00193 46 2S -0.00076 -0.00185 -0.00001 0.01232 0.03081 47 3S 0.00002 0.00034 0.00000 0.00255 0.00414 48 4PX 0.00000 0.00000 0.00000 0.00001 -0.00026 49 4PY 0.00000 0.00000 0.00000 -0.00032 0.00020 50 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 5PX 0.00002 0.00003 0.00000 0.00157 0.00150 52 5PY 0.00002 0.00075 0.00000 0.00185 -0.00177 53 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00005 54 6PX -0.00016 -0.00001 0.00000 0.00392 -0.00024 55 6PY -0.00001 0.00001 0.00000 0.00036 0.00058 56 6PZ 0.00000 0.00000 0.00003 -0.00001 -0.00005 57 7D 0 0.00000 -0.00001 0.00000 0.00019 0.00067 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 59 7D-1 0.00000 0.00000 0.00000 0.00002 0.00004 60 7D+2 -0.00001 -0.00001 0.00000 0.00037 0.00007 61 7D-2 0.00000 -0.00003 0.00000 0.00005 0.00238 62 8D 0 -0.00003 -0.00009 0.00000 0.00027 0.00094 63 8D+1 0.00000 0.00000 -0.00002 -0.00001 0.00002 64 8D-1 0.00000 -0.00001 -0.00005 0.00003 0.00006 65 8D+2 -0.00008 -0.00005 0.00000 0.00059 -0.00041 66 8D-2 -0.00003 -0.00030 0.00000 -0.00039 0.00354 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00066 0.00158 68 2S -0.00067 -0.00170 -0.00001 0.01028 0.02816 69 3S 0.00010 0.00020 0.00000 0.00059 0.00482 70 4PX 0.00000 0.00000 0.00000 0.00006 -0.00031 71 4PY 0.00000 0.00000 0.00000 -0.00034 0.00010 72 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 73 5PX 0.00007 -0.00002 0.00000 0.00176 0.00254 74 5PY -0.00006 0.00060 0.00000 0.00242 -0.00124 75 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00007 76 6PX -0.00010 0.00003 0.00000 0.00241 -0.00027 77 6PY -0.00001 0.00000 0.00000 0.00020 0.00045 78 6PZ 0.00000 0.00000 0.00002 -0.00002 -0.00006 79 7D 0 0.00000 -0.00001 0.00000 0.00023 0.00058 80 7D+1 0.00000 0.00000 0.00000 0.00001 0.00002 81 7D-1 0.00000 0.00000 0.00000 0.00003 0.00004 82 7D+2 -0.00001 0.00000 0.00000 0.00036 -0.00004 83 7D-2 -0.00001 -0.00003 0.00000 0.00026 0.00229 84 8D 0 -0.00002 -0.00007 0.00000 0.00031 0.00084 85 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 86 8D-1 0.00000 -0.00001 -0.00004 0.00005 0.00007 87 8D+2 -0.00007 -0.00003 0.00000 0.00062 -0.00050 88 8D-2 -0.00007 -0.00025 0.00000 -0.00013 0.00340 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00261 0.00000 90 2S -0.00279 0.00000 0.00000 0.04387 0.00000 91 3S 0.00031 0.00000 0.00000 0.00505 0.00000 92 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00033 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00101 0.00000 0.00000 -0.00167 0.00000 96 5PY 0.00000 -0.00031 0.00000 0.00000 0.00517 97 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 6PX 0.00007 0.00000 0.00000 -0.00034 0.00000 99 6PY 0.00000 -0.00010 0.00000 0.00000 0.00215 100 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000 101 7D 0 -0.00001 0.00000 0.00000 0.00083 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 -0.00005 0.00000 0.00000 0.00343 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00040 106 8D 0 -0.00012 0.00000 0.00000 0.00123 0.00000 107 8D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 -0.00049 0.00000 0.00000 0.00466 0.00000 110 8D-2 0.00000 -0.00002 0.00000 0.00000 -0.00117 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00066 0.00158 112 2S -0.00067 -0.00170 -0.00001 0.01029 0.02815 113 3S 0.00010 0.00020 0.00000 0.00059 0.00482 114 4PX 0.00000 0.00000 0.00000 0.00006 -0.00031 115 4PY 0.00000 0.00000 0.00000 -0.00034 0.00010 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 5PX 0.00007 -0.00002 0.00000 0.00175 0.00254 118 5PY -0.00006 0.00060 0.00000 0.00242 -0.00124 119 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00007 120 6PX -0.00010 0.00003 0.00000 0.00241 -0.00028 121 6PY -0.00001 0.00000 0.00000 0.00020 0.00045 122 6PZ 0.00000 0.00000 0.00002 -0.00002 -0.00006 123 7D 0 0.00000 -0.00001 0.00000 0.00023 0.00058 124 7D+1 0.00000 0.00000 0.00000 0.00001 0.00002 125 7D-1 0.00000 0.00000 0.00000 0.00003 0.00004 126 7D+2 -0.00001 0.00000 0.00000 0.00036 -0.00004 127 7D-2 -0.00001 -0.00003 0.00000 0.00026 0.00230 128 8D 0 -0.00002 -0.00007 0.00000 0.00032 0.00084 129 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00003 130 8D-1 0.00000 -0.00001 -0.00004 0.00005 0.00007 131 8D+2 -0.00007 -0.00003 0.00000 0.00062 -0.00050 132 8D-2 -0.00007 -0.00025 0.00000 -0.00013 0.00340 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00052 0.00193 134 2S -0.00075 -0.00185 -0.00001 0.01231 0.03083 135 3S 0.00002 0.00034 0.00000 0.00255 0.00414 136 4PX 0.00000 0.00000 0.00000 0.00001 -0.00026 137 4PY 0.00000 0.00000 0.00000 -0.00032 0.00020 138 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 139 5PX 0.00002 0.00003 0.00000 0.00157 0.00150 140 5PY 0.00002 0.00075 0.00000 0.00185 -0.00178 141 5PZ 0.00000 0.00000 -0.00001 0.00001 0.00005 142 6PX -0.00016 -0.00001 0.00000 0.00392 -0.00024 143 6PY -0.00001 0.00001 0.00000 0.00036 0.00058 144 6PZ 0.00000 0.00000 0.00003 -0.00001 -0.00005 145 7D 0 0.00000 -0.00001 0.00000 0.00019 0.00067 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 147 7D-1 0.00000 0.00000 0.00000 0.00002 0.00004 148 7D+2 -0.00001 -0.00001 0.00000 0.00037 0.00007 149 7D-2 0.00000 -0.00003 0.00000 0.00005 0.00238 150 8D 0 -0.00003 -0.00009 0.00000 0.00027 0.00094 151 8D+1 0.00000 0.00000 -0.00002 -0.00001 0.00002 152 8D-1 0.00000 -0.00001 -0.00005 0.00003 0.00006 153 8D+2 -0.00008 -0.00005 0.00000 0.00059 -0.00040 154 8D-2 -0.00003 -0.00030 0.00000 -0.00039 0.00354 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 157 3S 0.00000 0.00000 0.00000 -0.00041 0.00000 158 4PX 0.00000 0.00000 0.00000 -0.00015 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00165 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 167 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00004 -0.00001 171 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00004 -0.00001 207 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00006 0.00001 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00006 0.00001 31 32 33 34 35 31 5PZ 0.00826 32 6PX 0.00000 0.04036 33 6PY 0.00000 0.00000 0.04708 34 6PZ 0.00240 0.00000 0.00000 0.00227 35 7D 0 0.00000 0.00000 0.00000 0.00000 1.51505 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.17157 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00001 0.00016 0.00188 0.00000 0.00000 46 2S 0.00017 0.00056 -0.00454 -0.00003 0.00014 47 3S 0.00011 0.00068 -0.00136 -0.00007 0.00017 48 4PX 0.00000 -0.00024 0.00001 0.00000 0.00000 49 4PY 0.00000 -0.00002 0.00001 0.00000 -0.00001 50 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 51 5PX -0.00006 0.00025 -0.00075 0.00000 0.00014 52 5PY -0.00005 -0.00006 0.00003 -0.00001 0.00043 53 5PZ 0.00033 0.00003 0.00002 0.00010 0.00002 54 6PX -0.00002 -0.00525 -0.00256 0.00000 0.00000 55 6PY -0.00001 -0.00053 -0.00158 -0.00001 -0.00002 56 6PZ -0.00045 0.00000 0.00003 -0.00048 0.00000 57 7D 0 0.00003 0.00004 0.00013 0.00000 -0.00002 58 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 59 7D-1 0.00080 0.00001 0.00000 0.00015 0.00000 60 7D+2 0.00000 0.00000 -0.00011 0.00000 -0.00001 61 7D-2 0.00002 -0.00014 0.00000 0.00000 -0.00001 62 8D 0 0.00006 0.00011 0.00037 0.00001 -0.00006 63 8D+1 0.00060 -0.00003 -0.00001 0.00015 0.00000 64 8D-1 0.00176 0.00002 0.00000 0.00038 -0.00001 65 8D+2 0.00001 -0.00001 -0.00030 0.00000 -0.00002 66 8D-2 0.00004 -0.00037 -0.00001 0.00000 -0.00003 67 4 Ag 1S 0.00001 0.00027 0.00221 0.00000 0.00000 68 2S 0.00021 -0.00011 -0.00611 -0.00002 0.00012 69 3S 0.00013 0.00068 -0.00744 -0.00006 0.00014 70 4PX 0.00000 -0.00014 -0.00003 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00001 0.00000 -0.00001 72 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 73 5PX -0.00006 -0.00090 -0.00064 0.00000 0.00013 74 5PY -0.00004 -0.00031 -0.00001 -0.00001 0.00038 75 5PZ 0.00036 0.00004 0.00003 0.00019 0.00003 76 6PX -0.00002 -0.00309 0.00099 0.00001 0.00000 77 6PY -0.00001 -0.00074 0.00080 -0.00001 -0.00001 78 6PZ -0.00029 0.00000 0.00006 -0.00043 0.00000 79 7D 0 0.00004 0.00005 0.00012 0.00000 -0.00001 80 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 81 7D-1 0.00067 0.00001 0.00000 0.00016 0.00000 82 7D+2 0.00000 0.00003 -0.00009 0.00000 0.00000 83 7D-2 0.00003 -0.00007 0.00000 0.00000 -0.00001 84 8D 0 0.00008 0.00015 0.00036 0.00001 -0.00005 85 8D+1 0.00059 -0.00003 -0.00003 0.00016 0.00000 86 8D-1 0.00150 0.00002 0.00000 0.00040 -0.00001 87 8D+2 0.00001 0.00009 -0.00021 0.00000 -0.00001 88 8D-2 0.00005 -0.00018 0.00000 0.00000 -0.00003 89 5 Ag 1S 0.00000 0.00338 0.00000 0.00000 0.00000 90 2S 0.00000 -0.00311 0.00000 0.00000 0.00017 91 3S 0.00000 -0.00624 0.00000 0.00000 0.00013 92 4PX 0.00000 0.00012 0.00000 0.00000 -0.00001 93 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 94 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 95 5PX 0.00000 -0.00003 0.00000 0.00000 0.00055 96 5PY 0.00000 0.00000 -0.00258 0.00000 0.00000 97 5PZ 0.00037 0.00000 0.00000 0.00015 0.00000 98 6PX 0.00000 0.00028 0.00000 0.00000 -0.00001 99 6PY 0.00000 0.00000 0.00146 0.00000 0.00000 100 6PZ -0.00046 0.00000 0.00000 -0.00040 0.00000 101 7D 0 0.00000 0.00013 0.00000 0.00000 -0.00002 102 7D+1 0.00101 0.00000 0.00000 0.00022 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 -0.00002 0.00000 0.00000 -0.00002 105 7D-2 0.00000 0.00000 -0.00013 0.00000 0.00000 106 8D 0 0.00000 0.00038 0.00000 0.00000 -0.00005 107 8D+1 0.00223 0.00000 0.00000 0.00054 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 -0.00006 0.00000 0.00000 -0.00005 110 8D-2 0.00000 0.00000 -0.00027 0.00000 0.00000 111 6 Ag 1S 0.00001 0.00027 0.00221 0.00000 0.00000 112 2S 0.00021 -0.00010 -0.00609 -0.00002 0.00012 113 3S 0.00013 0.00068 -0.00742 -0.00006 0.00014 114 4PX 0.00000 -0.00014 -0.00003 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00000 -0.00001 116 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 117 5PX -0.00006 -0.00090 -0.00064 0.00000 0.00013 118 5PY -0.00004 -0.00031 -0.00001 -0.00001 0.00038 119 5PZ 0.00036 0.00004 0.00003 0.00019 0.00003 120 6PX -0.00002 -0.00311 0.00099 0.00001 0.00000 121 6PY -0.00001 -0.00074 0.00080 -0.00001 -0.00001 122 6PZ -0.00029 0.00000 0.00006 -0.00043 0.00000 123 7D 0 0.00004 0.00005 0.00012 0.00000 -0.00001 124 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 125 7D-1 0.00067 0.00001 0.00000 0.00016 0.00000 126 7D+2 0.00000 0.00003 -0.00009 0.00000 0.00000 127 7D-2 0.00003 -0.00007 0.00000 0.00000 -0.00001 128 8D 0 0.00008 0.00015 0.00036 0.00001 -0.00005 129 8D+1 0.00060 -0.00003 -0.00003 0.00016 0.00000 130 8D-1 0.00150 0.00002 0.00000 0.00040 -0.00001 131 8D+2 0.00001 0.00009 -0.00021 0.00000 -0.00001 132 8D-2 0.00005 -0.00018 0.00000 0.00000 -0.00003 133 7 Ag 1S 0.00001 0.00016 0.00188 0.00000 0.00000 134 2S 0.00017 0.00057 -0.00452 -0.00003 0.00014 135 3S 0.00010 0.00067 -0.00137 -0.00007 0.00017 136 4PX 0.00000 -0.00024 0.00001 0.00000 0.00000 137 4PY 0.00000 -0.00002 0.00001 0.00000 -0.00001 138 4PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 139 5PX -0.00006 0.00025 -0.00075 0.00000 0.00014 140 5PY -0.00005 -0.00006 0.00003 -0.00001 0.00043 141 5PZ 0.00033 0.00003 0.00002 0.00010 0.00002 142 6PX -0.00002 -0.00526 -0.00256 0.00000 0.00000 143 6PY -0.00001 -0.00053 -0.00158 -0.00001 -0.00002 144 6PZ -0.00045 0.00000 0.00003 -0.00048 0.00000 145 7D 0 0.00003 0.00004 0.00013 0.00000 -0.00002 146 7D+1 0.00027 -0.00001 -0.00001 0.00006 0.00000 147 7D-1 0.00080 0.00001 0.00000 0.00015 0.00000 148 7D+2 0.00000 0.00000 -0.00011 0.00000 -0.00001 149 7D-2 0.00002 -0.00014 0.00000 0.00000 -0.00001 150 8D 0 0.00006 0.00011 0.00037 0.00001 -0.00006 151 8D+1 0.00060 -0.00003 -0.00001 0.00015 0.00000 152 8D-1 0.00177 0.00002 0.00000 0.00038 -0.00001 153 8D+2 0.00001 -0.00001 -0.00030 0.00000 -0.00002 154 8D-2 0.00004 -0.00036 -0.00001 0.00000 -0.00003 155 8 N 1S 0.00000 -0.00017 0.00000 0.00000 0.00000 156 2S 0.00000 0.00163 0.00000 0.00000 0.00000 157 3S 0.00000 0.00696 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00299 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00057 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 161 5PX 0.00000 0.00741 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00055 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 164 9 C 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 165 2S 0.00000 -0.00051 0.00016 0.00000 0.00000 166 3S 0.00000 -0.00108 0.00062 0.00000 0.00000 167 4PX 0.00000 -0.00147 0.00004 0.00000 0.00000 168 4PY 0.00000 -0.00007 -0.00026 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 170 5PX 0.00000 0.00010 0.00057 0.00000 0.00000 171 5PY 0.00000 0.00015 -0.00032 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 173 10 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S 0.00000 0.00012 -0.00001 0.00000 0.00000 175 3S 0.00000 0.00063 0.00004 0.00000 0.00000 176 4PX 0.00000 0.00050 0.00002 0.00000 0.00000 177 4PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00064 -0.00002 0.00000 0.00000 180 5PY 0.00000 -0.00006 0.00005 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 182 11 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00011 0.00000 0.00000 0.00000 185 4PX 0.00000 -0.00017 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 -0.00015 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S 0.00000 0.00012 -0.00001 0.00000 0.00000 193 3S 0.00000 0.00063 0.00004 0.00000 0.00000 194 4PX 0.00000 0.00050 0.00002 0.00000 0.00000 195 4PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00064 -0.00002 0.00000 0.00000 198 5PY 0.00000 -0.00006 0.00005 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 200 13 C 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 201 2S 0.00000 -0.00051 0.00016 0.00000 0.00000 202 3S 0.00000 -0.00108 0.00062 0.00000 0.00000 203 4PX 0.00000 -0.00147 0.00004 0.00000 0.00000 204 4PY 0.00000 -0.00007 -0.00027 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 206 5PX 0.00000 0.00010 0.00057 0.00000 0.00000 207 5PY 0.00000 0.00015 -0.00032 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 209 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 210 2S 0.00000 0.00007 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00084 -0.00026 0.00000 0.00000 212 2S 0.00000 -0.00259 -0.00095 0.00000 0.00000 213 16 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 214 2S 0.00000 -0.00015 -0.00003 0.00000 0.00000 215 17 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 216 2S 0.00000 -0.00015 -0.00003 0.00000 0.00000 217 18 H 1S 0.00000 -0.00084 -0.00026 0.00000 0.00000 218 2S 0.00000 -0.00259 -0.00095 0.00000 0.00000 36 37 38 39 40 36 7D+1 1.51449 37 7D-1 0.00000 1.51497 38 7D+2 0.00000 0.00000 1.45736 39 7D-2 0.00000 0.00000 0.00000 1.48357 40 8D 0 0.00000 0.00000 0.00000 0.00000 0.10873 41 8D+1 0.17512 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.17485 0.00000 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.16927 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.17186 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 46 2S 0.00000 0.00001 0.00048 0.00071 0.00043 47 3S 0.00001 0.00003 0.00014 0.00022 0.00036 48 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 49 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00008 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00003 0.00113 0.00004 0.00018 52 5PY 0.00003 0.00004 0.00002 0.00179 0.00056 53 5PZ 0.00024 0.00075 0.00001 0.00002 0.00004 54 6PX 0.00000 0.00000 -0.00009 0.00007 0.00000 55 6PY 0.00000 0.00000 -0.00005 0.00000 -0.00004 56 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00002 58 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 59 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00001 -0.00007 0.00001 61 7D-2 0.00000 0.00000 -0.00007 -0.00004 0.00007 62 8D 0 0.00000 0.00000 0.00001 0.00000 0.00007 63 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 64 8D-1 -0.00007 -0.00007 0.00000 -0.00001 0.00001 65 8D+2 0.00000 0.00000 -0.00015 -0.00047 0.00002 66 8D-2 0.00000 -0.00001 -0.00047 -0.00012 0.00010 67 4 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 68 2S 0.00000 0.00002 0.00043 0.00065 0.00033 69 3S 0.00001 0.00003 0.00010 0.00015 0.00030 70 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 71 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00006 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00004 0.00089 0.00016 0.00019 74 5PY 0.00003 0.00005 -0.00001 0.00160 0.00050 75 5PZ 0.00024 0.00064 0.00001 0.00003 0.00005 76 6PX 0.00000 0.00000 -0.00005 0.00005 -0.00001 77 6PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 78 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00002 80 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 81 7D-1 -0.00001 -0.00001 0.00000 0.00000 -0.00001 82 7D+2 0.00000 0.00000 0.00000 -0.00004 0.00001 83 7D-2 0.00000 0.00000 -0.00005 -0.00004 0.00007 84 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00006 85 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 86 8D-1 -0.00006 -0.00004 0.00000 -0.00001 0.00001 87 8D+2 0.00000 0.00000 -0.00018 -0.00036 0.00002 88 8D-2 0.00000 -0.00001 -0.00034 -0.00016 0.00011 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 90 2S 0.00000 0.00000 0.00178 0.00000 0.00035 91 3S 0.00000 0.00000 0.00049 0.00000 0.00026 92 4PX 0.00000 0.00000 -0.00004 0.00000 -0.00009 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00199 0.00000 0.00072 96 5PY 0.00000 0.00000 0.00000 0.00018 0.00000 97 5PZ 0.00098 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003 99 6PY 0.00000 0.00000 0.00000 -0.00030 0.00000 100 6PZ -0.00005 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 -0.00002 0.00000 -0.00003 102 7D+1 -0.00003 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 -0.00011 0.00000 0.00008 105 7D-2 0.00000 0.00000 0.00000 -0.00004 0.00000 106 8D 0 0.00000 0.00000 0.00002 0.00000 0.00006 107 8D+1 -0.00015 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 -0.00052 0.00000 0.00013 110 8D-2 0.00000 0.00000 0.00000 -0.00052 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00004 112 2S 0.00000 0.00002 0.00042 0.00065 0.00033 113 3S 0.00001 0.00003 0.00010 0.00015 0.00030 114 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 115 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00006 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00004 0.00089 0.00016 0.00019 118 5PY 0.00003 0.00005 -0.00001 0.00160 0.00050 119 5PZ 0.00024 0.00064 0.00001 0.00003 0.00005 120 6PX 0.00000 0.00000 -0.00005 0.00005 -0.00001 121 6PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 122 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00002 124 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 125 7D-1 -0.00001 -0.00001 0.00000 0.00000 -0.00001 126 7D+2 0.00000 0.00000 0.00000 -0.00004 0.00001 127 7D-2 0.00000 0.00000 -0.00005 -0.00004 0.00007 128 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00006 129 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 130 8D-1 -0.00006 -0.00004 0.00000 -0.00001 0.00001 131 8D+2 0.00000 0.00000 -0.00019 -0.00036 0.00002 132 8D-2 0.00000 -0.00001 -0.00034 -0.00016 0.00011 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00005 134 2S 0.00000 0.00001 0.00048 0.00071 0.00043 135 3S 0.00001 0.00003 0.00015 0.00022 0.00036 136 4PX 0.00000 0.00000 -0.00001 -0.00001 -0.00003 137 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00008 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00003 0.00113 0.00004 0.00018 140 5PY 0.00003 0.00004 0.00002 0.00179 0.00056 141 5PZ 0.00024 0.00075 0.00001 0.00002 0.00004 142 6PX 0.00000 0.00000 -0.00009 0.00007 0.00000 143 6PY 0.00000 0.00000 -0.00005 0.00000 -0.00004 144 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 -0.00001 -0.00002 -0.00002 146 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 147 7D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00001 -0.00007 0.00001 149 7D-2 0.00000 0.00000 -0.00007 -0.00004 0.00007 150 8D 0 0.00000 0.00000 0.00001 0.00000 0.00007 151 8D+1 0.00001 -0.00006 -0.00001 0.00000 0.00000 152 8D-1 -0.00007 -0.00007 0.00000 -0.00001 0.00001 153 8D+2 0.00000 0.00000 -0.00015 -0.00047 0.00002 154 8D-2 0.00000 -0.00001 -0.00047 -0.00012 0.00010 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D+1 0.11307 42 8D-1 0.00000 0.11268 43 8D+2 0.00000 0.00000 0.10982 44 8D-2 0.00000 0.00000 0.00000 0.11119 45 3 Ag 1S 0.00000 0.00000 0.00006 0.00015 1.97564 46 2S 0.00000 0.00003 0.00081 0.00104 0.00464 47 3S 0.00002 0.00007 0.00033 0.00045 0.00124 48 4PX 0.00000 0.00000 -0.00017 -0.00003 0.00000 49 4PY 0.00000 0.00000 0.00001 -0.00029 0.00000 50 4PZ -0.00002 -0.00005 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00006 0.00205 -0.00030 0.00000 52 5PY 0.00005 0.00006 -0.00013 0.00259 0.00000 53 5PZ 0.00052 0.00159 0.00001 0.00004 0.00000 54 6PX -0.00001 0.00000 -0.00019 0.00019 0.00000 55 6PY 0.00000 0.00000 -0.00012 -0.00001 0.00000 56 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 58 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 59 7D-1 -0.00005 -0.00004 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 -0.00016 -0.00038 0.00000 61 7D-2 0.00000 -0.00001 -0.00039 -0.00001 0.00000 62 8D 0 0.00001 0.00002 0.00004 0.00008 0.00000 63 8D+1 0.00003 0.00005 -0.00001 0.00000 0.00000 64 8D-1 0.00004 0.00031 0.00000 0.00001 0.00000 65 8D+2 0.00000 0.00000 -0.00054 -0.00046 0.00000 66 8D-2 0.00000 0.00000 -0.00043 0.00004 0.00000 67 4 Ag 1S 0.00000 0.00000 0.00004 0.00013 0.00000 68 2S 0.00000 0.00003 0.00078 0.00097 -0.00006 69 3S 0.00003 0.00008 0.00024 0.00028 -0.00089 70 4PX 0.00000 0.00000 -0.00013 -0.00004 0.00000 71 4PY 0.00000 0.00000 0.00001 -0.00023 0.00000 72 4PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00007 0.00162 -0.00008 0.00105 74 5PY 0.00006 0.00007 -0.00016 0.00233 0.00000 75 5PZ 0.00051 0.00137 0.00001 0.00005 0.00001 76 6PX 0.00000 0.00000 -0.00014 0.00014 -0.00063 77 6PY 0.00000 0.00000 -0.00004 -0.00001 0.00000 78 6PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 80 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 81 7D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 -0.00019 -0.00028 0.00000 83 7D-2 0.00000 -0.00001 -0.00029 -0.00001 0.00000 84 8D 0 0.00001 0.00002 0.00003 0.00008 0.00003 85 8D+1 0.00005 0.00006 -0.00001 0.00000 0.00001 86 8D-1 0.00005 0.00030 0.00000 0.00001 0.00000 87 8D+2 0.00000 0.00000 -0.00059 -0.00036 0.00014 88 8D-2 0.00000 0.00001 -0.00032 0.00008 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00021 0.00000 0.00000 90 2S 0.00000 0.00000 0.00300 0.00000 0.00000 91 3S 0.00000 0.00000 0.00111 0.00000 0.00003 92 4PX 0.00000 0.00000 -0.00027 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 94 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00000 0.00000 0.00254 0.00000 0.00001 96 5PY 0.00000 0.00000 0.00000 0.00019 0.00000 97 5PZ 0.00209 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 0.00000 0.00001 0.00000 0.00008 99 6PY 0.00000 0.00000 0.00000 -0.00075 -0.00006 100 6PZ -0.00014 0.00000 0.00000 0.00000 0.00000 101 7D 0 0.00000 0.00000 0.00001 0.00000 0.00000 102 7D+1 -0.00012 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 -0.00028 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 -0.00058 0.00000 106 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000 107 8D+1 0.00052 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 -0.00006 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 -0.00005 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 -0.00113 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00004 0.00013 0.00000 112 2S 0.00000 0.00003 0.00078 0.00097 0.00000 113 3S 0.00003 0.00008 0.00023 0.00028 0.00004 114 4PX 0.00000 0.00000 -0.00013 -0.00004 0.00000 115 4PY 0.00000 0.00000 0.00001 -0.00023 0.00000 116 4PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00007 0.00162 -0.00008 0.00000 118 5PY 0.00006 0.00007 -0.00016 0.00233 0.00000 119 5PZ 0.00051 0.00137 0.00001 0.00005 0.00000 120 6PX 0.00000 0.00000 -0.00014 0.00014 0.00000 121 6PY 0.00000 0.00000 -0.00004 -0.00001 0.00003 122 6PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 124 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 125 7D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00019 -0.00028 0.00000 127 7D-2 0.00000 -0.00001 -0.00029 -0.00001 0.00000 128 8D 0 0.00001 0.00002 0.00003 0.00008 0.00000 129 8D+1 0.00005 0.00006 -0.00001 0.00000 0.00000 130 8D-1 0.00005 0.00030 0.00000 0.00001 0.00000 131 8D+2 0.00000 0.00000 -0.00059 -0.00036 0.00000 132 8D-2 0.00000 0.00001 -0.00032 0.00008 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00006 0.00015 0.00000 134 2S 0.00000 0.00003 0.00081 0.00104 0.00000 135 3S 0.00002 0.00007 0.00033 0.00045 0.00011 136 4PX 0.00000 0.00000 -0.00017 -0.00003 0.00000 137 4PY 0.00000 0.00000 0.00001 -0.00029 0.00000 138 4PZ -0.00002 -0.00005 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00006 0.00205 -0.00030 0.00000 140 5PY 0.00004 0.00006 -0.00013 0.00259 0.00002 141 5PZ 0.00052 0.00159 0.00001 0.00004 0.00000 142 6PX -0.00001 0.00000 -0.00019 0.00019 0.00000 143 6PY 0.00000 0.00000 -0.00012 -0.00001 0.00007 144 6PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00001 -0.00001 0.00000 146 7D+1 0.00001 -0.00005 -0.00001 0.00000 0.00000 147 7D-1 -0.00005 -0.00004 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 -0.00016 -0.00038 0.00000 149 7D-2 0.00000 -0.00001 -0.00039 -0.00001 0.00000 150 8D 0 0.00001 0.00002 0.00004 0.00008 0.00000 151 8D+1 0.00003 0.00005 -0.00001 0.00000 0.00000 152 8D-1 0.00004 0.00031 0.00000 0.00001 0.00000 153 8D+2 0.00000 0.00000 -0.00054 -0.00046 0.00000 154 8D-2 0.00000 0.00000 -0.00043 0.00004 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00001 0.00000 -0.00001 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.45789 47 3S 0.12612 0.13897 48 4PX 0.00000 0.00000 2.00225 49 4PY 0.00000 0.00000 0.00000 2.00078 50 4PZ 0.00000 0.00000 0.00000 0.00000 1.99631 51 5PX 0.00000 0.00000 -0.00187 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 -0.00082 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00195 54 6PX 0.00000 0.00000 0.00012 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 -0.00017 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S -0.00007 -0.00104 0.00000 0.00000 0.00000 68 2S 0.02384 -0.01101 -0.00144 0.00000 -0.00002 69 3S -0.00404 -0.03599 -0.00045 0.00000 -0.00001 70 4PX -0.00156 -0.00047 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 73 5PX 0.03137 0.01105 0.00082 0.00000 0.00001 74 5PY 0.00001 0.00000 0.00000 0.00001 0.00000 75 5PZ 0.00042 0.00013 0.00001 0.00000 -0.00001 76 6PX 0.00938 0.00507 -0.00003 0.00000 0.00000 77 6PY 0.00002 0.00002 0.00000 -0.00003 0.00000 78 6PZ -0.00013 -0.00005 0.00000 0.00000 0.00003 79 7D 0 0.00009 0.00028 -0.00001 0.00000 0.00000 80 7D+1 0.00003 0.00005 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00056 0.00073 -0.00002 0.00000 0.00000 83 7D-2 0.00001 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00024 0.00061 -0.00008 0.00000 -0.00001 85 8D+1 0.00005 0.00011 -0.00003 0.00000 -0.00004 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00085 0.00169 -0.00025 0.00000 -0.00001 88 8D-2 0.00002 0.00001 0.00000 -0.00005 0.00000 89 5 Ag 1S 0.00000 0.00003 0.00000 0.00000 0.00000 90 2S -0.00114 -0.00228 -0.00001 0.00000 0.00000 91 3S -0.00096 0.00080 0.00004 0.00002 0.00000 92 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00060 -0.00004 0.00001 0.00000 0.00000 96 5PY 0.00010 -0.00156 -0.00002 0.00000 0.00000 97 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 6PX 0.00262 0.00325 0.00004 -0.00002 0.00000 99 6PY 0.00345 0.00403 -0.00005 0.00000 0.00000 100 6PZ 0.00001 0.00001 0.00000 0.00000 0.00000 101 7D 0 0.00000 -0.00006 0.00000 0.00000 0.00000 102 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00002 0.00000 0.00000 0.00000 105 7D-2 -0.00001 -0.00003 0.00000 0.00000 0.00000 106 8D 0 -0.00003 -0.00017 0.00000 0.00000 0.00000 107 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 -0.00002 0.00004 0.00000 0.00000 0.00000 110 8D-2 -0.00011 -0.00011 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00005 0.00000 0.00000 0.00000 112 2S -0.00034 0.00103 0.00000 0.00000 0.00000 113 3S 0.00094 0.00509 0.00002 0.00001 0.00000 114 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00013 -0.00064 0.00000 0.00000 0.00000 118 5PY 0.00005 -0.00019 0.00000 0.00000 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00106 -0.00270 0.00000 -0.00001 0.00000 121 6PY 0.00187 0.00194 -0.00002 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00001 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00008 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 -0.00001 0.00003 0.00000 0.00000 0.00000 132 8D-2 -0.00002 0.00005 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00011 0.00000 0.00000 0.00000 134 2S -0.00178 -0.00502 0.00000 -0.00001 0.00000 135 3S -0.00502 -0.00821 0.00000 0.00004 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY -0.00001 0.00004 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00272 0.00263 0.00000 0.00001 0.00000 141 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 142 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00366 0.00181 0.00000 0.00001 0.00000 144 6PZ 0.00008 0.00011 0.00000 0.00000 0.00000 145 7D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00002 -0.00005 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 -0.00004 -0.00015 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 153 8D+2 -0.00016 -0.00017 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 156 2S -0.00003 -0.00004 0.00000 0.00000 0.00000 157 3S -0.00030 -0.00034 0.00000 0.00000 0.00000 158 4PX -0.00008 0.00007 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00008 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00112 -0.00034 0.00000 0.00000 0.00000 162 5PY 0.00024 0.00029 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 166 3S 0.00002 0.00007 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00019 0.00000 0.00000 0.00000 168 4PY 0.00000 -0.00014 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00010 0.00041 0.00000 0.00000 0.00000 171 5PY -0.00006 -0.00023 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 3S 0.00000 -0.00004 0.00000 0.00000 0.00000 176 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 177 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 180 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00001 0.00000 0.00000 0.00000 193 3S 0.00000 0.00020 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00007 0.00000 0.00000 0.00000 195 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00001 -0.00005 0.00000 0.00000 0.00000 198 5PY -0.00001 -0.00003 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 201 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 202 3S -0.00054 -0.00137 0.00000 0.00000 0.00000 203 4PX -0.00004 -0.00037 0.00000 0.00000 0.00000 204 4PY -0.00002 -0.00016 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00049 -0.00046 -0.00001 0.00000 0.00000 207 5PY -0.00023 -0.00030 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 212 2S 0.00000 0.00007 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00001 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 216 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 217 18 H 1S -0.00001 -0.00048 0.00000 0.00000 0.00000 218 2S 0.00111 0.00044 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.03564 52 5PY 0.00000 0.01884 53 5PZ 0.00000 0.00000 0.00444 54 6PX 0.00987 0.00000 0.00000 0.03402 55 6PY 0.00000 0.00347 0.00000 0.00000 0.00895 56 6PZ 0.00000 0.00000 0.00052 0.00000 0.00000 57 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00106 0.00000 0.00001 -0.00042 0.00000 68 2S 0.02886 0.00000 0.00042 0.01468 -0.00003 69 3S 0.01024 0.00001 0.00014 0.00880 -0.00002 70 4PX 0.00088 0.00000 0.00001 0.00001 0.00000 71 4PY 0.00000 0.00001 0.00000 0.00000 -0.00004 72 4PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 73 5PX -0.00713 0.00000 -0.00014 -0.00105 0.00001 74 5PY -0.00001 -0.00034 0.00000 0.00000 0.00007 75 5PZ -0.00015 0.00000 0.00018 -0.00008 0.00000 76 6PX -0.00081 0.00000 -0.00007 0.00313 0.00002 77 6PY 0.00000 0.00038 0.00000 -0.00003 -0.00302 78 6PZ -0.00012 0.00000 -0.00023 -0.00014 0.00000 79 7D 0 0.00066 0.00000 0.00010 -0.00005 0.00000 80 7D+1 0.00032 0.00000 0.00076 0.00003 0.00000 81 7D-1 0.00000 0.00002 0.00000 0.00000 0.00002 82 7D+2 0.00257 0.00000 0.00011 -0.00002 0.00000 83 7D-2 0.00000 0.00057 0.00000 0.00000 -0.00024 84 8D 0 0.00094 0.00000 0.00021 -0.00013 0.00000 85 8D+1 0.00053 0.00000 0.00174 0.00005 0.00000 86 8D-1 0.00000 0.00004 0.00000 0.00000 0.00004 87 8D+2 0.00349 0.00000 0.00019 -0.00004 0.00000 88 8D-2 0.00000 0.00124 0.00000 0.00000 -0.00058 89 5 Ag 1S 0.00001 0.00000 0.00000 -0.00021 0.00013 90 2S 0.00227 -0.00047 0.00000 0.00516 -0.00002 91 3S 0.00113 -0.00055 0.00001 0.00319 0.00094 92 4PX 0.00000 0.00000 0.00000 -0.00002 0.00001 93 4PY -0.00002 0.00000 0.00000 -0.00016 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX -0.00031 0.00005 0.00000 -0.00009 0.00027 96 5PY 0.00197 -0.00002 0.00001 0.00249 0.00003 97 5PZ -0.00002 0.00000 -0.00002 -0.00005 0.00001 98 6PX -0.00002 0.00024 0.00001 0.00020 0.00018 99 6PY -0.00111 0.00002 0.00000 -0.00508 -0.00067 100 6PZ 0.00002 0.00000 0.00002 0.00005 -0.00001 101 7D 0 0.00000 0.00000 0.00000 0.00001 -0.00001 102 7D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00001 0.00000 0.00000 0.00000 -0.00003 105 7D-2 -0.00001 0.00001 0.00000 0.00003 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00002 -0.00002 107 8D+1 0.00000 0.00000 -0.00001 -0.00002 0.00000 108 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 109 8D+2 0.00004 0.00000 0.00000 0.00000 -0.00007 110 8D-2 -0.00007 0.00003 0.00000 0.00008 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 -0.00005 0.00009 112 2S -0.00026 0.00009 0.00000 -0.00207 0.00227 113 3S -0.00097 -0.00008 0.00000 -0.00450 0.00231 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 115 4PY 0.00000 0.00000 0.00000 -0.00002 0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00006 0.00040 0.00000 0.00004 0.00033 118 5PY 0.00035 0.00010 0.00000 0.00029 0.00006 119 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 120 6PX 0.00008 0.00023 0.00000 -0.00065 -0.00072 121 6PY -0.00007 0.00007 0.00000 -0.00113 0.00029 122 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00002 -0.00001 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 127 7D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 128 8D 0 -0.00001 -0.00001 0.00000 -0.00006 -0.00003 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00001 0.00000 -0.00006 0.00001 132 8D-2 0.00001 0.00000 0.00000 -0.00002 0.00000 133 7 Ag 1S 0.00000 0.00002 0.00000 0.00000 0.00007 134 2S 0.00000 0.00272 0.00002 0.00000 0.00366 135 3S 0.00000 0.00263 0.00003 0.00000 0.00181 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00001 0.00000 0.00000 0.00001 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX -0.00017 0.00000 0.00000 -0.00123 0.00000 140 5PY 0.00000 -0.00028 -0.00001 0.00000 0.00011 141 5PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00001 142 6PX -0.00123 0.00000 0.00000 -0.00476 0.00000 143 6PY 0.00000 0.00011 -0.00001 0.00000 -0.00030 144 6PZ 0.00000 -0.00001 0.00003 0.00000 0.00000 145 7D 0 0.00000 0.00001 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00003 0.00000 0.00000 -0.00002 149 7D-2 0.00000 0.00000 0.00000 0.00004 0.00000 150 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 152 8D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001 153 8D+2 0.00000 0.00009 0.00000 0.00000 -0.00005 154 8D-2 0.00000 0.00000 0.00000 0.00011 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00013 0.00003 156 2S 0.00000 -0.00001 0.00000 -0.00134 -0.00022 157 3S -0.00008 -0.00011 0.00000 -0.00484 -0.00089 158 4PX 0.00003 -0.00001 0.00000 -0.00082 -0.00023 159 4PY -0.00004 0.00001 0.00000 0.00126 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 5PX -0.00001 -0.00023 0.00000 -0.00231 -0.00077 162 5PY 0.00016 -0.00006 0.00000 -0.00152 0.00003 163 5PZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 164 9 C 1S 0.00000 0.00000 0.00000 0.00003 0.00001 165 2S 0.00000 0.00000 0.00000 -0.00040 -0.00016 166 3S 0.00002 -0.00005 0.00000 -0.00203 -0.00079 167 4PX 0.00001 0.00000 0.00000 -0.00011 0.00005 168 4PY 0.00000 0.00000 0.00000 -0.00059 -0.00005 169 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 170 5PX 0.00007 0.00002 0.00000 -0.00103 -0.00042 171 5PY 0.00001 0.00002 0.00000 -0.00159 -0.00014 172 5PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 173 10 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 2S 0.00000 0.00000 0.00000 0.00006 0.00000 175 3S 0.00000 0.00000 0.00000 -0.00033 -0.00005 176 4PX 0.00000 0.00000 0.00000 -0.00011 -0.00005 177 4PY 0.00000 0.00000 0.00000 -0.00012 -0.00002 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00022 -0.00003 180 5PY 0.00000 0.00000 0.00000 0.00040 0.00003 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 183 2S 0.00000 0.00000 0.00000 0.00016 0.00003 184 3S 0.00000 0.00000 0.00000 0.00019 0.00005 185 4PX 0.00000 0.00000 0.00000 0.00024 0.00004 186 4PY 0.00000 0.00000 0.00000 0.00013 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00016 0.00002 189 5PY 0.00000 0.00000 0.00000 0.00009 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 -0.00024 -0.00001 193 3S 0.00002 0.00000 0.00000 -0.00020 0.00000 194 4PX 0.00001 0.00000 0.00000 -0.00096 -0.00012 195 4PY 0.00000 0.00000 0.00000 -0.00025 0.00006 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00006 -0.00001 0.00000 -0.00058 -0.00006 198 5PY -0.00001 0.00000 0.00000 0.00017 -0.00004 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 -0.00024 -0.00002 201 2S -0.00002 0.00001 0.00000 0.00240 0.00015 202 3S -0.00051 0.00007 0.00000 0.00609 0.00061 203 4PX -0.00015 0.00000 0.00000 0.00226 0.00037 204 4PY 0.00000 0.00000 0.00000 -0.00057 0.00006 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00004 0.00009 0.00000 0.00306 0.00050 207 5PY -0.00006 -0.00001 0.00000 -0.00104 0.00021 208 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 210 2S 0.00000 0.00000 0.00000 -0.00012 -0.00002 211 15 H 1S 0.00000 0.00000 0.00000 0.00023 0.00007 212 2S 0.00000 0.00001 0.00000 0.00076 0.00035 213 16 H 1S 0.00000 0.00000 0.00000 0.00004 0.00002 214 2S 0.00000 0.00000 0.00000 0.00021 0.00007 215 17 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 216 2S 0.00000 0.00000 0.00000 -0.00039 -0.00001 217 18 H 1S -0.00001 0.00000 0.00000 0.00156 0.00008 218 2S 0.00059 -0.00002 0.00000 0.00406 0.00015 56 57 58 59 60 56 6PZ 0.00182 57 7D 0 0.00000 1.50518 58 7D+1 0.00000 0.00000 1.50475 59 7D-1 0.00000 0.00000 0.00000 1.50458 60 7D+2 0.00000 0.00000 0.00000 0.00000 1.49102 61 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D 0 0.00000 0.17645 0.00000 0.00000 0.00000 63 8D+1 0.00000 0.00000 0.17982 0.00000 0.00000 64 8D-1 0.00000 0.00000 0.00000 0.17997 0.00000 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.17638 66 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S -0.00011 0.00010 0.00004 0.00000 0.00067 69 3S -0.00005 0.00029 0.00006 0.00000 0.00081 70 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 73 5PX -0.00013 0.00063 0.00032 0.00000 0.00266 74 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 75 5PZ -0.00023 0.00010 0.00077 0.00000 0.00011 76 6PX -0.00011 -0.00002 0.00002 0.00000 -0.00001 77 6PY 0.00000 0.00000 0.00000 0.00001 0.00000 78 6PZ -0.00041 0.00000 0.00008 0.00000 0.00000 79 7D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001 80 7D+1 0.00009 0.00000 -0.00001 0.00000 -0.00001 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00007 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 -0.00001 -0.00001 0.00000 0.00002 85 8D+1 0.00020 -0.00001 -0.00003 0.00000 -0.00001 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00001 -0.00002 -0.00001 0.00000 -0.00026 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 91 3S -0.00001 -0.00006 0.00001 0.00000 -0.00004 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX -0.00001 0.00000 0.00000 0.00000 0.00001 96 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 6PY -0.00002 0.00002 0.00001 0.00000 -0.00007 100 6PZ 0.00015 0.00000 -0.00002 -0.00001 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 108 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00003 0.00000 0.00000 0.00001 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 121 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00008 0.00000 0.00000 0.00000 -0.00002 135 3S 0.00011 -0.00005 0.00000 0.00000 -0.00005 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY -0.00001 0.00001 0.00000 0.00000 0.00003 141 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 143 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002 144 6PZ 0.00019 0.00000 0.00000 -0.00005 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 -0.00005 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 -0.00012 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 163 5PZ -0.00012 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 172 5PZ -0.00011 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00006 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 207 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 208 5PZ 0.00014 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00001 0.00001 0.00000 0.00000 0.00002 61 62 63 64 65 61 7D-2 1.48291 62 8D 0 0.00000 0.11543 63 8D+1 0.00000 0.00000 0.11985 64 8D-1 0.00000 0.00000 0.00000 0.12003 65 8D+2 0.00000 0.00000 0.00000 0.00000 0.11642 66 8D-2 0.17452 0.00000 0.00000 0.00000 0.00000 67 4 Ag 1S 0.00000 0.00003 0.00001 0.00000 0.00013 68 2S -0.00001 0.00023 0.00007 0.00000 0.00103 69 3S 0.00000 0.00064 0.00012 0.00000 0.00185 70 4PX 0.00000 -0.00008 -0.00003 0.00000 -0.00029 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00001 73 5PX 0.00000 0.00091 0.00053 0.00000 0.00370 74 5PY 0.00055 0.00000 0.00000 0.00003 0.00000 75 5PZ 0.00000 0.00021 0.00176 0.00000 0.00019 76 6PX 0.00000 -0.00006 0.00005 0.00000 0.00000 77 6PY -0.00024 0.00000 0.00000 0.00004 0.00000 78 6PZ 0.00000 0.00000 0.00018 0.00000 0.00001 79 7D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00002 80 7D+1 0.00000 -0.00001 -0.00003 0.00000 -0.00001 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00002 -0.00001 0.00000 -0.00028 83 7D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00007 0.00008 0.00000 0.00009 85 8D+1 0.00000 0.00007 0.00055 0.00000 0.00007 86 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 87 8D+2 0.00000 0.00009 0.00007 0.00000 0.00010 88 8D-2 -0.00028 0.00000 0.00000 0.00000 -0.00001 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S -0.00001 -0.00002 0.00000 0.00000 -0.00007 91 3S 0.00001 -0.00019 0.00002 0.00000 -0.00012 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00002 0.00000 0.00001 0.00000 0.00002 96 5PY 0.00000 -0.00002 0.00000 0.00000 -0.00004 97 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 6PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 6PY 0.00000 0.00004 0.00003 0.00000 -0.00020 100 6PZ 0.00000 0.00000 -0.00005 -0.00003 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3S 0.00002 -0.00010 0.00000 0.00000 0.00002 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 118 5PY 0.00000 -0.00001 0.00000 0.00000 0.00001 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX -0.00002 -0.00003 0.00000 0.00000 -0.00006 121 6PY 0.00002 -0.00004 0.00000 0.00000 0.00001 122 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00004 0.00000 0.00000 -0.00016 135 3S 0.00000 -0.00015 0.00000 -0.00001 -0.00017 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00003 0.00000 0.00000 0.00009 141 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 142 6PX 0.00004 0.00000 0.00002 0.00000 0.00000 143 6PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 144 6PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 162 5PY 0.00000 0.00001 0.00000 0.00000 -0.00006 163 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 -0.00002 0.00000 0.00000 -0.00003 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00004 0.00001 0.00000 0.00000 0.00016 207 5PY 0.00000 -0.00002 0.00000 0.00000 -0.00010 208 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00006 0.00000 0.00000 0.00016 66 67 68 69 70 66 8D-2 0.11451 67 4 Ag 1S 0.00000 1.97644 68 2S -0.00002 0.00439 0.43947 69 3S -0.00001 0.00204 0.12348 0.13866 70 4PX 0.00000 0.00000 0.00000 0.00000 2.00275 71 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 5PX 0.00000 0.00000 0.00000 0.00000 -0.00191 74 5PY 0.00118 0.00000 0.00000 0.00000 0.00000 75 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6PX 0.00000 0.00000 0.00000 0.00000 0.00011 77 6PY -0.00058 0.00000 0.00000 0.00000 0.00000 78 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 88 8D-2 -0.00038 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00015 -0.00019 0.00000 90 2S -0.00007 0.00014 0.05328 0.01412 -0.00030 91 3S 0.00001 -0.00031 0.01182 -0.01872 0.00003 92 4PX 0.00000 0.00000 -0.00043 -0.00004 0.00000 93 4PY 0.00000 0.00000 -0.00177 -0.00047 0.00000 94 4PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 95 5PX 0.00006 0.00012 0.00297 -0.00045 0.00000 96 5PY -0.00001 0.00186 0.03267 0.01149 0.00017 97 5PZ 0.00000 0.00001 0.00025 0.00014 0.00000 98 6PX 0.00001 -0.00012 -0.00178 -0.00283 -0.00004 99 6PY -0.00001 -0.00143 -0.00823 -0.01286 -0.00010 100 6PZ 0.00000 -0.00001 -0.00016 -0.00015 0.00000 101 7D 0 0.00000 0.00000 0.00029 0.00039 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 103 7D-1 0.00000 0.00000 0.00002 0.00001 0.00000 104 7D+2 0.00000 0.00000 0.00067 0.00039 -0.00002 105 7D-2 0.00000 0.00000 0.00036 0.00055 -0.00001 106 8D 0 0.00000 0.00006 0.00064 0.00088 -0.00004 107 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000 108 8D-1 0.00000 0.00000 0.00004 0.00002 0.00000 109 8D+2 0.00000 0.00008 0.00110 0.00090 -0.00018 110 8D-2 -0.00001 0.00017 0.00019 0.00120 -0.00003 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00005 0.00000 112 2S -0.00001 0.00000 -0.00212 -0.00643 0.00000 113 3S 0.00005 0.00005 -0.00643 -0.00899 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 -0.00001 0.00004 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00002 0.00264 0.00214 0.00000 119 5PZ 0.00000 0.00000 0.00002 0.00003 0.00000 120 6PX -0.00004 0.00000 0.00000 0.00000 -0.00003 121 6PY 0.00007 -0.00006 0.00186 0.00068 0.00000 122 6PZ 0.00000 0.00000 0.00010 0.00014 0.00000 123 7D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 -0.00002 -0.00005 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 -0.00004 -0.00016 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 131 8D+2 0.00000 0.00000 -0.00016 -0.00021 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00004 0.00000 134 2S 0.00000 0.00000 -0.00034 0.00094 0.00000 135 3S 0.00000 0.00005 0.00103 0.00509 0.00001 136 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 -0.00026 -0.00097 0.00000 140 5PY 0.00000 0.00000 0.00009 -0.00007 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00010 -0.00005 -0.00207 -0.00450 0.00000 143 6PY 0.00000 0.00009 0.00227 0.00230 -0.00003 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00001 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00002 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00010 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00002 0.00000 154 8D-2 0.00000 0.00000 -0.00001 0.00005 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00002 0.00000 0.00000 -0.00002 0.00000 158 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00006 0.00000 0.00000 -0.00006 0.00000 162 5PY 0.00004 0.00000 0.00000 -0.00001 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000 171 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00002 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX -0.00020 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 218 2S 0.00001 0.00000 0.00000 0.00003 0.00000 71 72 73 74 75 71 4PY 2.00109 72 4PZ 0.00000 1.99634 73 5PX 0.00000 0.00000 0.03470 74 5PY -0.00081 0.00000 0.00000 0.01959 75 5PZ 0.00000 0.00194 0.00000 0.00000 0.00447 76 6PX 0.00000 0.00000 0.00781 0.00000 0.00000 77 6PY -0.00014 0.00000 0.00000 0.00330 0.00000 78 6PZ 0.00000 -0.00020 0.00000 0.00000 0.00050 79 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00060 0.00099 0.00000 90 2S -0.00127 -0.00001 0.00708 0.01381 0.00005 91 3S -0.00009 0.00000 -0.00011 -0.00128 -0.00005 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00015 0.00059 0.00001 94 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 95 5PX -0.00001 0.00000 0.00040 -0.00004 0.00000 96 5PY 0.00045 0.00001 0.00155 -0.00276 -0.00011 97 5PZ 0.00000 0.00000 0.00003 -0.00004 0.00005 98 6PX 0.00003 0.00000 0.00095 -0.00058 -0.00001 99 6PY 0.00000 0.00000 -0.00118 0.00052 -0.00003 100 6PZ 0.00000 0.00003 0.00000 -0.00002 -0.00031 101 7D 0 -0.00001 0.00000 0.00021 0.00056 0.00005 102 7D+1 0.00000 0.00000 0.00000 0.00005 0.00025 103 7D-1 0.00000 0.00000 0.00003 0.00005 0.00100 104 7D+2 -0.00001 0.00000 0.00123 0.00007 0.00001 105 7D-2 -0.00004 0.00000 -0.00002 0.00239 0.00003 106 8D 0 -0.00012 0.00000 0.00028 0.00071 0.00008 107 8D+1 0.00000 -0.00002 0.00000 0.00008 0.00054 108 8D-1 -0.00001 -0.00007 0.00006 0.00007 0.00211 109 8D+2 -0.00002 0.00000 0.00224 -0.00024 0.00002 110 8D-2 -0.00037 0.00000 -0.00021 0.00348 0.00005 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00002 0.00000 112 2S -0.00001 0.00000 0.00000 0.00264 0.00002 113 3S 0.00004 0.00000 0.00000 0.00214 0.00003 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 118 5PY 0.00000 0.00000 0.00000 -0.00010 -0.00001 119 5PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 120 6PX 0.00000 0.00000 -0.00052 0.00000 0.00000 121 6PY 0.00000 0.00000 0.00000 0.00016 -0.00001 122 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00002 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 131 8D+2 0.00000 0.00000 0.00000 0.00005 0.00000 132 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00013 0.00005 0.00000 135 3S 0.00001 0.00000 -0.00064 -0.00019 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00006 0.00035 0.00000 140 5PY 0.00000 0.00000 0.00039 0.00010 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 6PX -0.00002 0.00000 0.00004 0.00029 0.00000 143 6PY 0.00001 0.00000 0.00032 0.00006 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6PX 0.01944 77 6PY 0.00000 0.00949 78 6PZ 0.00000 0.00000 0.00172 79 7D 0 0.00000 0.00000 0.00000 1.50659 80 7D+1 0.00000 0.00000 0.00000 0.00000 1.50673 81 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D 0 0.00000 0.00000 0.00000 0.17629 0.00000 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.17932 86 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 5 Ag 1S -0.00039 -0.00069 0.00000 0.00000 0.00000 90 2S 0.00180 -0.00057 -0.00010 0.00030 0.00001 91 3S -0.00054 -0.00605 -0.00008 0.00040 0.00001 92 4PX -0.00001 0.00002 0.00000 0.00000 0.00000 93 4PY -0.00023 0.00000 0.00000 -0.00001 0.00000 94 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 95 5PX 0.00118 -0.00065 -0.00001 0.00015 0.00000 96 5PY 0.00128 0.00030 -0.00006 0.00069 0.00004 97 5PZ 0.00004 0.00002 -0.00022 0.00005 0.00033 98 6PX -0.00081 -0.00010 0.00000 -0.00002 0.00000 99 6PY -0.00298 0.00217 0.00003 -0.00001 0.00001 100 6PZ -0.00003 -0.00002 -0.00059 0.00000 -0.00003 101 7D 0 0.00000 -0.00003 0.00000 -0.00002 0.00000 102 7D+1 0.00000 0.00000 0.00004 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00005 0.00000 -0.00001 104 7D+2 -0.00009 -0.00009 0.00000 -0.00001 0.00000 105 7D-2 -0.00016 0.00000 0.00000 -0.00003 0.00000 106 8D 0 0.00001 -0.00009 0.00001 -0.00003 0.00000 107 8D+1 -0.00001 0.00001 0.00010 0.00000 0.00000 108 8D-1 0.00001 0.00000 0.00013 -0.00001 -0.00002 109 8D+2 -0.00021 -0.00024 0.00000 0.00001 -0.00001 110 8D-2 -0.00037 0.00000 0.00000 -0.00006 0.00000 111 6 Ag 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 112 2S 0.00000 0.00186 0.00010 0.00000 0.00000 113 3S 0.00000 0.00068 0.00014 -0.00005 0.00000 114 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00052 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00016 -0.00001 0.00000 0.00000 119 5PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 120 6PX -0.00268 0.00000 0.00000 0.00000 0.00001 121 6PY 0.00000 -0.00023 0.00002 -0.00001 0.00000 122 6PZ 0.00000 0.00002 0.00019 0.00000 0.00000 123 7D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 124 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 -0.00004 0.00000 0.00000 126 7D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 127 7D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 129 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 -0.00001 -0.00011 0.00000 0.00000 131 8D+2 0.00000 -0.00005 0.00000 0.00000 0.00000 132 8D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00003 0.00000 0.00000 0.00000 134 2S -0.00106 0.00187 0.00000 0.00000 0.00000 135 3S -0.00270 0.00194 0.00000 -0.00003 0.00000 136 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00008 -0.00007 0.00000 0.00000 0.00000 140 5PY 0.00023 0.00007 0.00000 0.00000 0.00000 141 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 142 6PX -0.00065 -0.00113 0.00000 -0.00002 0.00000 143 6PY -0.00072 0.00029 0.00000 -0.00001 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 -0.00001 -0.00002 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00002 0.00000 0.00000 0.00000 0.00000 149 7D-2 -0.00002 0.00002 0.00000 0.00000 0.00000 150 8D 0 -0.00003 -0.00004 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00006 0.00001 0.00000 0.00000 0.00000 154 8D-2 -0.00004 0.00007 0.00000 0.00000 0.00000 155 8 N 1S 0.00001 0.00000 0.00000 0.00000 0.00000 156 2S -0.00009 0.00002 0.00000 0.00000 0.00000 157 3S -0.00041 0.00010 0.00000 0.00000 0.00000 158 4PX -0.00017 0.00004 0.00000 0.00000 0.00000 159 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX -0.00062 0.00016 0.00000 0.00000 0.00000 162 5PY -0.00011 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S -0.00001 0.00001 0.00000 0.00000 0.00000 166 3S -0.00008 0.00005 0.00000 0.00000 0.00000 167 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 168 4PY -0.00001 0.00001 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00014 0.00006 0.00000 0.00000 0.00000 171 5PY -0.00009 0.00002 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S -0.00001 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX -0.00002 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 0.00000 0.00000 0.00000 0.00000 193 3S -0.00003 0.00000 0.00000 0.00000 0.00000 194 4PX -0.00005 0.00001 0.00000 0.00000 0.00000 195 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX -0.00004 0.00001 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 201 2S 0.00008 -0.00001 0.00000 0.00000 0.00000 202 3S 0.00028 -0.00006 0.00000 0.00000 0.00000 203 4PX 0.00027 -0.00004 0.00000 0.00000 0.00000 204 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00033 -0.00007 0.00000 0.00000 0.00000 207 5PY -0.00005 -0.00003 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00017 -0.00001 0.00000 0.00000 0.00000 218 2S 0.00059 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-1 1.50546 82 7D+2 0.00000 1.49437 83 7D-2 0.00000 0.00000 1.48235 84 8D 0 0.00000 0.00000 0.00000 0.11511 85 8D+1 0.00000 0.00000 0.00000 0.00000 0.11903 86 8D-1 0.17977 0.00000 0.00000 0.00000 0.00000 87 8D+2 0.00000 0.17624 0.00000 0.00000 0.00000 88 8D-2 0.00000 0.00000 0.17452 0.00000 0.00000 89 5 Ag 1S 0.00000 0.00000 0.00000 0.00006 0.00000 90 2S 0.00001 -0.00006 0.00115 0.00057 0.00001 91 3S 0.00001 0.00015 0.00087 0.00090 0.00003 92 4PX 0.00000 -0.00001 0.00000 -0.00003 0.00000 93 4PY 0.00000 -0.00001 -0.00005 -0.00014 0.00000 94 4PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 95 5PX 0.00002 0.00143 -0.00004 0.00019 0.00000 96 5PY 0.00006 0.00006 0.00230 0.00092 0.00006 97 5PZ 0.00093 0.00001 0.00003 0.00009 0.00071 98 6PX 0.00000 -0.00010 -0.00010 -0.00005 0.00001 99 6PY 0.00000 -0.00002 0.00000 -0.00002 0.00004 100 6PZ 0.00008 0.00000 0.00000 -0.00001 -0.00006 101 7D 0 0.00000 -0.00001 -0.00002 -0.00004 0.00000 102 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00002 0.00000 0.00000 -0.00001 -0.00003 104 7D+2 0.00000 0.00001 -0.00010 0.00003 -0.00001 105 7D-2 0.00000 -0.00010 -0.00004 -0.00002 0.00000 106 8D 0 -0.00001 -0.00003 0.00004 0.00011 0.00001 107 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 108 8D-1 -0.00008 0.00000 -0.00001 0.00002 0.00021 109 8D+2 0.00000 -0.00006 -0.00061 0.00005 -0.00001 110 8D-2 -0.00001 -0.00031 -0.00004 0.00002 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00002 0.00000 -0.00004 0.00000 113 3S 0.00000 -0.00005 0.00000 -0.00016 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 5PY 0.00000 0.00002 0.00000 0.00002 0.00000 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 -0.00003 0.00000 0.00002 121 6PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 122 6PZ -0.00004 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3S 0.00000 0.00001 0.00001 -0.00008 0.00000 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 140 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 -0.00002 -0.00001 -0.00006 0.00000 143 6PY 0.00000 0.00000 0.00000 -0.00003 0.00000 144 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D-1 0.11971 87 8D+2 0.00000 0.11597 88 8D-2 0.00000 0.00000 0.11455 89 5 Ag 1S 0.00000 0.00005 0.00019 1.97494 90 2S 0.00002 -0.00020 0.00177 0.00533 0.40166 91 3S 0.00003 0.00033 0.00198 -0.00042 0.07890 92 4PX 0.00000 -0.00017 0.00000 0.00000 0.00000 93 4PY -0.00001 -0.00006 -0.00040 0.00000 0.00000 94 4PZ -0.00007 0.00000 0.00000 0.00000 0.00000 95 5PX 0.00004 0.00265 -0.00041 0.00000 0.00000 96 5PY 0.00009 -0.00021 0.00334 0.00000 0.00000 97 5PZ 0.00199 0.00002 0.00005 0.00000 0.00000 98 6PX 0.00000 -0.00024 -0.00026 0.00000 0.00000 99 6PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 100 6PZ 0.00019 0.00000 0.00000 0.00000 0.00000 101 7D 0 -0.00001 -0.00004 -0.00001 0.00000 0.00000 102 7D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 103 7D-1 -0.00009 0.00000 -0.00001 0.00000 0.00000 104 7D+2 0.00000 -0.00010 -0.00057 0.00000 0.00000 105 7D-2 -0.00001 -0.00028 -0.00013 0.00000 0.00000 106 8D 0 0.00002 -0.00002 0.00009 0.00000 0.00000 107 8D+1 0.00008 0.00001 0.00000 0.00000 0.00000 108 8D-1 0.00028 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00001 -0.00018 -0.00070 0.00000 0.00000 110 8D-2 0.00001 0.00009 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00014 112 2S 0.00000 -0.00016 0.00000 0.00015 0.05328 113 3S -0.00001 -0.00021 0.00000 -0.00019 0.01411 114 4PX 0.00000 0.00000 0.00000 0.00000 -0.00030 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00127 116 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 5PX 0.00000 0.00000 -0.00001 0.00060 0.00707 118 5PY 0.00000 0.00005 0.00000 0.00099 0.01382 119 5PZ -0.00001 0.00000 0.00000 0.00000 0.00005 120 6PX 0.00000 0.00000 -0.00009 -0.00039 0.00180 121 6PY -0.00001 -0.00005 0.00000 -0.00069 -0.00057 122 6PZ -0.00011 0.00000 0.00000 0.00000 -0.00010 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00030 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00001 126 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00006 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00115 128 8D 0 0.00000 0.00000 0.00000 0.00006 0.00057 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002 131 8D+2 0.00000 -0.00001 0.00000 0.00005 -0.00020 132 8D-2 0.00000 0.00000 0.00000 0.00019 0.00177 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00114 135 3S 0.00000 0.00003 0.00005 0.00003 -0.00228 136 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00001 0.00001 0.00227 140 5PY 0.00000 0.00001 0.00000 0.00000 -0.00047 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00000 -0.00006 -0.00002 -0.00021 0.00516 143 6PY 0.00000 0.00001 0.00000 0.00013 -0.00002 144 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 149 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 150 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00007 154 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00007 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.10659 92 4PX 0.00000 2.00074 93 4PY 0.00000 0.00000 2.00735 94 4PZ 0.00000 0.00000 0.00000 1.99651 95 5PX 0.00000 -0.00055 0.00000 0.00000 0.01624 96 5PY 0.00000 0.00000 -0.00431 0.00000 0.00000 97 5PZ 0.00000 0.00000 0.00000 0.00185 0.00000 98 6PX 0.00000 -0.00020 0.00000 0.00000 0.00171 99 6PY 0.00000 0.00000 0.00074 0.00000 0.00000 100 6PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S -0.00032 0.00000 0.00000 0.00000 0.00011 112 2S 0.01181 -0.00043 -0.00177 -0.00001 0.00296 113 3S -0.01875 -0.00004 -0.00047 -0.00001 -0.00046 114 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 115 4PY -0.00009 0.00000 0.00000 0.00000 -0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX -0.00012 0.00000 0.00015 0.00000 0.00040 118 5PY -0.00129 0.00000 0.00059 0.00001 -0.00004 119 5PZ -0.00005 0.00000 0.00001 -0.00001 0.00000 120 6PX -0.00052 -0.00001 -0.00023 0.00000 0.00118 121 6PY -0.00604 0.00002 0.00000 0.00000 -0.00065 122 6PZ -0.00009 0.00000 0.00000 0.00003 -0.00001 123 7D 0 0.00040 0.00000 -0.00001 0.00000 0.00015 124 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00001 0.00000 0.00000 0.00000 0.00002 126 7D+2 0.00015 -0.00001 -0.00001 0.00000 0.00143 127 7D-2 0.00087 0.00000 -0.00005 0.00000 -0.00004 128 8D 0 0.00090 -0.00003 -0.00014 -0.00001 0.00019 129 8D+1 0.00003 0.00000 0.00000 -0.00002 0.00000 130 8D-1 0.00003 0.00000 -0.00001 -0.00007 0.00004 131 8D+2 0.00033 -0.00017 -0.00006 0.00000 0.00265 132 8D-2 0.00198 0.00000 -0.00040 0.00000 -0.00041 133 7 Ag 1S 0.00003 0.00000 0.00000 0.00000 0.00001 134 2S -0.00096 0.00000 0.00000 0.00000 0.00060 135 3S 0.00079 0.00004 0.00007 0.00000 -0.00004 136 4PX 0.00004 0.00000 0.00000 0.00000 0.00001 137 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00113 0.00000 -0.00002 0.00000 -0.00031 140 5PY -0.00055 0.00000 0.00000 0.00000 0.00005 141 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00320 -0.00002 -0.00016 0.00000 -0.00009 143 6PY 0.00093 0.00001 0.00000 0.00000 0.00027 144 6PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 145 7D 0 -0.00006 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00004 0.00000 0.00000 0.00000 0.00001 149 7D-2 0.00001 0.00000 0.00000 0.00000 0.00002 150 8D 0 -0.00019 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00002 0.00000 0.00000 0.00000 0.00001 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 -0.00012 0.00000 0.00000 0.00000 0.00002 154 8D-2 0.00001 0.00000 0.00000 0.00000 0.00006 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00004 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 5PY 0.05466 97 5PZ 0.00000 0.00505 98 6PX 0.00000 0.00000 0.00623 99 6PY -0.00091 0.00000 0.00000 0.02340 100 6PZ 0.00000 0.00026 0.00000 0.00000 0.00170 101 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 6 Ag 1S 0.00186 0.00001 -0.00012 -0.00143 -0.00001 112 2S 0.03268 0.00026 -0.00177 -0.00824 -0.00016 113 3S 0.01150 0.00014 -0.00282 -0.01287 -0.00015 114 4PX 0.00017 0.00000 -0.00004 -0.00010 0.00000 115 4PY 0.00045 0.00000 0.00003 0.00000 0.00000 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003 117 5PX 0.00155 0.00003 0.00095 -0.00117 0.00000 118 5PY -0.00276 -0.00004 -0.00058 0.00052 -0.00002 119 5PZ -0.00011 0.00005 -0.00001 -0.00003 -0.00031 120 6PX 0.00128 0.00004 -0.00082 -0.00297 -0.00003 121 6PY 0.00030 0.00002 -0.00010 0.00217 -0.00002 122 6PZ -0.00006 -0.00022 0.00000 0.00003 -0.00059 123 7D 0 0.00069 0.00005 -0.00002 -0.00001 0.00000 124 7D+1 0.00004 0.00033 0.00000 0.00001 -0.00003 125 7D-1 0.00006 0.00093 0.00000 0.00000 0.00008 126 7D+2 0.00006 0.00001 -0.00010 -0.00002 0.00000 127 7D-2 0.00230 0.00003 -0.00010 0.00000 0.00000 128 8D 0 0.00092 0.00009 -0.00005 -0.00002 -0.00001 129 8D+1 0.00006 0.00071 0.00001 0.00004 -0.00006 130 8D-1 0.00009 0.00200 0.00000 0.00000 0.00019 131 8D+2 -0.00021 0.00003 -0.00024 -0.00001 0.00000 132 8D-2 0.00334 0.00005 -0.00026 -0.00001 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00008 -0.00006 0.00000 134 2S 0.00010 0.00000 0.00262 0.00345 0.00001 135 3S -0.00156 0.00001 0.00325 0.00404 0.00001 136 4PX -0.00002 0.00000 0.00004 -0.00005 0.00000 137 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00197 -0.00002 -0.00002 -0.00111 0.00002 140 5PY -0.00002 0.00000 0.00024 0.00002 0.00000 141 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00002 142 6PX 0.00249 -0.00005 0.00020 -0.00508 0.00005 143 6PY 0.00003 0.00001 0.00018 -0.00067 -0.00001 144 6PZ 0.00000 0.00003 0.00000 -0.00002 0.00015 145 7D 0 -0.00001 0.00000 -0.00001 0.00002 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00001 -0.00002 147 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 148 7D+2 -0.00001 0.00000 0.00000 -0.00007 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 -0.00002 0.00000 -0.00003 0.00004 0.00000 151 8D+1 0.00000 -0.00001 0.00000 0.00003 -0.00005 152 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 153 8D+2 -0.00004 0.00000 0.00000 -0.00020 0.00000 154 8D-2 -0.00001 0.00000 0.00001 -0.00001 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00001 0.00000 0.00000 157 3S 0.00000 0.00000 0.00006 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00010 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 167 4PX 0.00000 0.00000 -0.00002 0.00001 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 171 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 -0.00002 0.00001 0.00000 203 4PX 0.00000 0.00000 -0.00002 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 207 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 -0.00003 0.00001 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 218 2S 0.00000 0.00000 -0.00003 0.00001 0.00000 101 102 103 104 105 101 7D 0 1.50776 102 7D+1 0.00000 1.50802 103 7D-1 0.00000 0.00000 1.50814 104 7D+2 0.00000 0.00000 0.00000 1.47966 105 7D-2 0.00000 0.00000 0.00000 0.00000 1.49819 106 8D 0 0.17561 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.17943 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.17850 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.17366 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.17645 111 6 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00029 0.00000 0.00002 0.00067 0.00036 113 3S 0.00039 0.00001 0.00001 0.00039 0.00055 114 4PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 115 4PY -0.00001 0.00000 0.00000 -0.00001 -0.00004 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00021 0.00000 0.00003 0.00123 -0.00002 118 5PY 0.00056 0.00005 0.00005 0.00007 0.00239 119 5PZ 0.00005 0.00025 0.00100 0.00001 0.00003 120 6PX 0.00000 0.00000 0.00000 -0.00009 -0.00016 121 6PY -0.00003 0.00000 0.00000 -0.00009 0.00000 122 6PZ 0.00000 0.00004 0.00005 0.00000 0.00000 123 7D 0 -0.00002 0.00000 0.00000 -0.00001 -0.00003 124 7D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 125 7D-1 0.00000 -0.00001 -0.00002 0.00000 0.00000 126 7D+2 -0.00001 0.00000 0.00000 0.00001 -0.00010 127 7D-2 -0.00002 0.00000 0.00000 -0.00010 -0.00004 128 8D 0 -0.00004 0.00000 -0.00001 0.00003 -0.00002 129 8D+1 0.00000 0.00000 -0.00003 -0.00001 0.00000 130 8D-1 -0.00001 -0.00006 -0.00009 0.00000 -0.00001 131 8D+2 -0.00004 0.00000 0.00000 -0.00009 -0.00028 132 8D-2 -0.00001 0.00000 -0.00001 -0.00057 -0.00013 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 3S -0.00006 -0.00001 0.00000 0.00002 -0.00003 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00001 -0.00001 140 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 141 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 6PX 0.00001 -0.00001 0.00000 0.00000 0.00003 143 6PY -0.00001 0.00000 0.00000 -0.00003 0.00000 144 6PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8D 0 0.11417 107 8D+1 0.00000 0.11904 108 8D-1 0.00000 0.00000 0.11784 109 8D+2 0.00000 0.00000 0.00000 0.11361 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.11598 111 6 Ag 1S 0.00006 0.00000 0.00000 0.00008 0.00017 112 2S 0.00064 0.00000 0.00004 0.00111 0.00019 113 3S 0.00088 0.00003 0.00002 0.00090 0.00120 114 4PX -0.00004 0.00000 0.00000 -0.00018 -0.00003 115 4PY -0.00012 0.00000 -0.00001 -0.00002 -0.00037 116 4PZ 0.00000 -0.00002 -0.00007 0.00000 0.00000 117 5PX 0.00028 0.00000 0.00006 0.00224 -0.00021 118 5PY 0.00071 0.00008 0.00007 -0.00024 0.00348 119 5PZ 0.00008 0.00054 0.00211 0.00002 0.00005 120 6PX 0.00001 -0.00001 0.00001 -0.00021 -0.00037 121 6PY -0.00009 0.00001 0.00000 -0.00024 0.00000 122 6PZ 0.00001 0.00010 0.00013 0.00000 0.00000 123 7D 0 -0.00003 0.00000 -0.00001 0.00001 -0.00006 124 7D+1 0.00000 0.00000 -0.00002 -0.00001 0.00000 125 7D-1 -0.00001 -0.00006 -0.00008 0.00000 -0.00001 126 7D+2 -0.00003 0.00000 0.00000 -0.00006 -0.00032 127 7D-2 0.00004 0.00000 -0.00001 -0.00061 -0.00004 128 8D 0 0.00011 0.00000 0.00002 0.00005 0.00002 129 8D+1 0.00001 0.00000 0.00021 -0.00001 0.00000 130 8D-1 0.00002 0.00008 0.00028 0.00001 0.00001 131 8D+2 -0.00002 0.00001 0.00000 -0.00018 0.00009 132 8D-2 0.00009 0.00000 0.00000 -0.00070 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 0.00000 0.00000 -0.00002 -0.00011 135 3S -0.00017 -0.00002 0.00000 0.00004 -0.00011 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00000 0.00000 0.00000 0.00004 -0.00007 140 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 141 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 142 6PX 0.00002 -0.00002 -0.00001 0.00000 0.00008 143 6PY -0.00002 0.00000 0.00000 -0.00007 0.00000 144 6PZ 0.00000 -0.00006 -0.00003 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 6 Ag 1S 1.97644 112 2S 0.00439 0.43949 113 3S 0.00204 0.12348 0.13865 114 4PX 0.00000 0.00000 0.00000 2.00274 115 4PY 0.00000 0.00000 0.00000 0.00000 2.00109 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5PX 0.00000 0.00000 0.00000 -0.00191 0.00000 118 5PY 0.00000 0.00000 0.00000 0.00000 -0.00081 119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 6PX 0.00000 0.00000 0.00000 0.00011 0.00000 121 6PY 0.00000 0.00000 0.00000 0.00000 -0.00014 122 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 -0.00006 -0.00089 0.00000 0.00000 134 2S -0.00007 0.02383 -0.00404 -0.00156 0.00000 135 3S -0.00104 -0.01101 -0.03598 -0.00047 0.00000 136 4PX 0.00000 -0.00144 -0.00045 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 139 5PX 0.00106 0.02887 0.01024 0.00088 0.00000 140 5PY 0.00000 0.00000 0.00001 0.00000 0.00001 141 5PZ 0.00001 0.00042 0.00014 0.00001 0.00000 142 6PX -0.00042 0.01468 0.00881 0.00001 0.00000 143 6PY 0.00000 -0.00003 -0.00002 0.00000 -0.00004 144 6PZ 0.00001 -0.00010 -0.00005 0.00000 0.00000 145 7D 0 0.00000 0.00010 0.00029 -0.00001 0.00000 146 7D+1 0.00000 0.00004 0.00005 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00067 0.00081 -0.00002 0.00000 149 7D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 150 8D 0 0.00003 0.00023 0.00064 -0.00008 0.00000 151 8D+1 0.00001 0.00007 0.00012 -0.00003 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00013 0.00103 0.00185 -0.00029 0.00000 154 8D-2 0.00000 -0.00002 -0.00001 0.00000 -0.00005 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 158 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00006 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00002 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 212 2S 0.00000 0.00000 0.00003 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 1.99634 117 5PX 0.00000 0.03470 118 5PY 0.00000 0.00000 0.01960 119 5PZ 0.00194 0.00000 0.00000 0.00446 120 6PX 0.00000 0.00780 0.00000 0.00000 0.01943 121 6PY 0.00000 0.00000 0.00330 0.00000 0.00000 122 6PZ -0.00020 0.00000 0.00000 0.00050 0.00000 123 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00105 0.00000 0.00001 -0.00063 134 2S -0.00002 0.03137 0.00001 0.00041 0.00937 135 3S -0.00001 0.01104 0.00000 0.00012 0.00508 136 4PX 0.00000 0.00082 0.00000 0.00001 -0.00003 137 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 138 4PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 139 5PX 0.00001 -0.00713 -0.00001 -0.00015 -0.00082 140 5PY 0.00000 0.00000 -0.00034 0.00000 0.00000 141 5PZ -0.00001 -0.00014 0.00000 0.00018 -0.00007 142 6PX 0.00000 -0.00105 0.00000 -0.00008 0.00313 143 6PY 0.00000 0.00001 0.00007 0.00000 0.00002 144 6PZ 0.00003 -0.00013 0.00000 -0.00023 -0.00011 145 7D 0 0.00000 0.00063 0.00000 0.00010 -0.00002 146 7D+1 0.00000 0.00031 0.00000 0.00077 0.00002 147 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 148 7D+2 0.00000 0.00266 0.00000 0.00011 -0.00001 149 7D-2 0.00000 0.00000 0.00055 0.00000 0.00000 150 8D 0 -0.00001 0.00092 0.00000 0.00020 -0.00006 151 8D+1 -0.00004 0.00052 0.00000 0.00176 0.00004 152 8D-1 0.00000 0.00000 0.00003 0.00000 0.00000 153 8D+2 -0.00001 0.00371 0.00000 0.00019 0.00000 154 8D-2 0.00000 0.00000 0.00118 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 157 3S 0.00000 0.00000 0.00000 0.00000 -0.00041 158 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00007 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 -0.00001 0.00000 0.00000 -0.00062 162 5PY 0.00000 0.00000 0.00000 0.00000 -0.00011 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 165 2S 0.00000 0.00000 0.00000 0.00000 0.00008 166 3S 0.00000 0.00000 0.00000 0.00000 0.00028 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00027 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00033 171 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 176 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 202 3S 0.00000 0.00000 0.00000 0.00000 -0.00008 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 -0.00014 207 5PY 0.00000 0.00000 0.00000 0.00000 -0.00009 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00017 212 2S 0.00000 0.00000 0.00000 0.00000 0.00059 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 6PY 0.00949 122 6PZ 0.00000 0.00171 123 7D 0 0.00000 0.00000 1.50659 124 7D+1 0.00000 0.00000 0.00000 1.50673 125 7D-1 0.00000 0.00000 0.00000 0.00000 1.50546 126 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 8D 0 0.00000 0.00000 0.17629 0.00000 0.00000 129 8D+1 0.00000 0.00000 0.00000 0.17932 0.00000 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.17977 131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 -0.00013 0.00009 0.00003 0.00000 135 3S 0.00002 -0.00005 0.00028 0.00005 0.00000 136 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 137 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 139 5PX 0.00000 -0.00012 0.00066 0.00032 0.00000 140 5PY 0.00038 0.00000 0.00000 0.00000 0.00002 141 5PZ 0.00000 -0.00023 0.00010 0.00076 0.00000 142 6PX -0.00003 -0.00014 -0.00005 0.00003 0.00000 143 6PY -0.00302 0.00000 0.00000 0.00000 0.00002 144 6PZ 0.00000 -0.00041 0.00000 0.00009 0.00000 145 7D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 146 7D+1 0.00000 0.00008 0.00000 -0.00001 0.00000 147 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 149 7D-2 -0.00024 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000 151 8D+1 0.00000 0.00018 -0.00001 -0.00003 0.00000 152 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00001 -0.00002 -0.00001 0.00000 154 8D-2 -0.00058 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00002 0.00000 0.00000 0.00000 0.00000 157 3S 0.00010 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3S -0.00006 0.00000 0.00000 0.00000 0.00000 167 4PX -0.00004 0.00000 0.00000 0.00000 0.00000 168 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00007 0.00000 0.00000 0.00000 0.00000 171 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00001 0.00000 0.00000 0.00000 0.00000 202 3S 0.00005 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00006 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 218 2S -0.00004 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 7D+2 1.49437 127 7D-2 0.00000 1.48233 128 8D 0 0.00000 0.00000 0.11511 129 8D+1 0.00000 0.00000 0.00000 0.11903 130 8D-1 0.00000 0.00000 0.00000 0.00000 0.11971 131 8D+2 0.17624 0.00000 0.00000 0.00000 0.00000 132 8D-2 0.00000 0.17452 0.00000 0.00000 0.00000 133 7 Ag 1S 0.00000 0.00000 0.00003 0.00001 0.00000 134 2S 0.00056 0.00001 0.00024 0.00005 0.00000 135 3S 0.00073 0.00000 0.00061 0.00011 0.00000 136 4PX -0.00002 0.00000 -0.00008 -0.00003 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 139 5PX 0.00257 0.00000 0.00094 0.00052 0.00000 140 5PY 0.00000 0.00057 0.00000 0.00000 0.00004 141 5PZ 0.00011 0.00000 0.00020 0.00175 0.00000 142 6PX -0.00002 0.00000 -0.00013 0.00005 0.00000 143 6PY 0.00000 -0.00024 0.00000 0.00000 0.00004 144 6PZ 0.00000 0.00000 0.00000 0.00020 0.00000 145 7D 0 -0.00001 0.00000 -0.00001 -0.00001 0.00000 146 7D+1 -0.00001 0.00000 -0.00001 -0.00003 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00007 0.00000 0.00002 -0.00001 0.00000 149 7D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 150 8D 0 0.00002 0.00000 0.00007 0.00007 0.00000 151 8D+1 -0.00001 0.00000 0.00008 0.00055 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 153 8D+2 -0.00028 0.00000 0.00009 0.00007 0.00000 154 8D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 171 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 8D+2 0.11597 132 8D-2 0.00000 0.11455 133 7 Ag 1S 0.00014 0.00000 1.97564 134 2S 0.00085 0.00002 0.00464 0.45787 135 3S 0.00169 0.00001 0.00124 0.12609 0.13895 136 4PX -0.00025 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 138 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 5PX 0.00349 0.00000 0.00000 0.00000 0.00000 140 5PY 0.00000 0.00124 0.00000 0.00000 0.00000 141 5PZ 0.00018 0.00000 0.00000 0.00000 0.00000 142 6PX -0.00004 0.00000 0.00000 0.00000 0.00000 143 6PY 0.00000 -0.00058 0.00000 0.00000 0.00000 144 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000 145 7D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 146 7D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 -0.00026 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 150 8D 0 0.00009 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00010 -0.00001 0.00000 0.00000 0.00000 154 8D-2 0.00001 -0.00038 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 156 2S 0.00000 0.00000 0.00000 -0.00003 -0.00004 157 3S 0.00000 0.00000 0.00000 -0.00030 -0.00034 158 4PX 0.00000 0.00000 0.00000 -0.00008 0.00007 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00008 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00112 -0.00034 162 5PY 0.00000 0.00000 0.00000 0.00024 0.00029 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 165 2S 0.00000 0.00000 0.00000 -0.00001 -0.00017 166 3S 0.00000 0.00000 0.00000 -0.00053 -0.00136 167 4PX 0.00000 0.00000 0.00000 -0.00004 -0.00037 168 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00016 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 -0.00001 -0.00048 -0.00045 171 5PY 0.00000 0.00000 0.00000 -0.00023 -0.00030 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00001 175 3S 0.00000 0.00000 0.00000 0.00000 0.00020 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00007 177 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 -0.00001 -0.00005 180 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 194 4PX 0.00000 0.00000 0.00000 0.00000 -0.00004 195 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 198 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 202 3S 0.00000 0.00000 0.00000 0.00002 0.00007 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00019 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00014 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00010 0.00041 207 5PY 0.00000 0.00000 0.00000 -0.00006 -0.00023 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00048 212 2S 0.00000 0.00000 0.00000 0.00111 0.00044 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 214 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00001 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 218 2S 0.00000 0.00000 0.00000 0.00000 0.00007 136 137 138 139 140 136 4PX 2.00225 137 4PY 0.00000 2.00078 138 4PZ 0.00000 0.00000 1.99631 139 5PX -0.00187 0.00000 0.00000 0.03565 140 5PY 0.00000 -0.00082 0.00000 0.00000 0.01884 141 5PZ 0.00000 0.00000 0.00195 0.00000 0.00000 142 6PX 0.00012 0.00000 0.00000 0.00987 0.00000 143 6PY 0.00000 -0.00017 0.00000 0.00000 0.00347 144 6PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 145 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 0.00000 0.00000 -0.00008 -0.00011 158 4PX 0.00000 0.00000 0.00000 0.00003 -0.00001 159 4PY 0.00000 0.00000 0.00000 -0.00004 0.00001 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 -0.00001 -0.00023 162 5PY 0.00000 0.00000 0.00000 0.00016 -0.00006 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 -0.00002 0.00001 166 3S 0.00000 0.00000 0.00000 -0.00051 0.00007 167 4PX 0.00000 0.00000 0.00000 -0.00015 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX -0.00001 0.00000 0.00000 -0.00004 0.00009 171 5PY 0.00000 0.00000 0.00000 -0.00006 -0.00001 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00002 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00006 -0.00001 180 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00002 -0.00005 203 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00007 0.00002 207 5PY 0.00000 0.00000 0.00000 0.00001 0.00002 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 212 2S 0.00000 0.00000 0.00000 0.00059 -0.00002 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00001 141 142 143 144 145 141 5PZ 0.00444 142 6PX 0.00000 0.03402 143 6PY 0.00000 0.00000 0.00894 144 6PZ 0.00052 0.00000 0.00000 0.00182 145 7D 0 0.00000 0.00000 0.00000 0.00000 1.50518 146 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 148 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 149 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.17644 151 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 155 8 N 1S 0.00000 0.00013 0.00003 0.00000 0.00000 156 2S 0.00000 -0.00133 -0.00022 0.00001 0.00000 157 3S 0.00000 -0.00484 -0.00089 0.00002 0.00000 158 4PX 0.00000 -0.00082 -0.00023 0.00000 0.00000 159 4PY 0.00000 0.00126 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00001 0.00000 -0.00005 0.00000 161 5PX 0.00000 -0.00231 -0.00077 0.00001 0.00000 162 5PY 0.00000 -0.00152 0.00003 0.00000 0.00000 163 5PZ 0.00001 -0.00002 -0.00001 -0.00012 0.00000 164 9 C 1S 0.00000 -0.00024 -0.00002 0.00000 0.00000 165 2S 0.00000 0.00240 0.00015 0.00000 0.00000 166 3S 0.00000 0.00609 0.00061 0.00000 0.00000 167 4PX 0.00000 0.00226 0.00037 0.00000 0.00000 168 4PY 0.00000 -0.00057 0.00006 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00006 0.00000 170 5PX 0.00000 0.00306 0.00050 0.00000 0.00000 171 5PY 0.00000 -0.00104 0.00021 0.00000 0.00000 172 5PZ 0.00001 0.00000 0.00000 0.00014 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00024 -0.00001 0.00000 0.00000 175 3S 0.00000 -0.00019 0.00000 0.00000 0.00000 176 4PX 0.00000 -0.00096 -0.00012 0.00000 0.00000 177 4PY 0.00000 -0.00025 0.00006 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 179 5PX 0.00000 -0.00058 -0.00006 0.00000 0.00000 180 5PY 0.00000 0.00017 -0.00004 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 182 11 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 183 2S 0.00000 0.00016 0.00003 0.00000 0.00000 184 3S 0.00000 0.00020 0.00005 0.00000 0.00000 185 4PX 0.00000 0.00024 0.00004 0.00000 0.00000 186 4PY 0.00000 0.00013 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00016 0.00002 0.00000 0.00000 189 5PY 0.00000 0.00009 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S 0.00000 0.00006 0.00000 0.00000 0.00000 193 3S 0.00000 -0.00033 -0.00005 0.00000 0.00000 194 4PX 0.00000 -0.00011 -0.00005 0.00000 0.00000 195 4PY 0.00000 -0.00012 -0.00002 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 197 5PX 0.00000 -0.00022 -0.00003 0.00000 0.00000 198 5PY 0.00000 0.00040 0.00003 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 200 13 C 1S 0.00000 0.00003 0.00001 0.00000 0.00000 201 2S 0.00000 -0.00040 -0.00016 0.00000 0.00000 202 3S 0.00000 -0.00203 -0.00079 0.00000 0.00000 203 4PX 0.00000 -0.00011 0.00005 0.00000 0.00000 204 4PY 0.00000 -0.00059 -0.00005 0.00000 0.00000 205 4PZ 0.00000 -0.00001 -0.00001 -0.00005 0.00000 206 5PX 0.00000 -0.00103 -0.00042 0.00000 0.00000 207 5PY 0.00000 -0.00159 -0.00014 0.00001 0.00000 208 5PZ 0.00000 -0.00002 -0.00001 -0.00011 0.00000 209 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 210 2S 0.00000 -0.00012 -0.00002 0.00000 0.00000 211 15 H 1S 0.00000 0.00156 0.00008 0.00000 0.00000 212 2S 0.00000 0.00406 0.00015 0.00001 0.00001 213 16 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 214 2S 0.00000 -0.00039 -0.00001 0.00000 0.00000 215 17 H 1S 0.00000 0.00004 0.00002 0.00000 0.00000 216 2S 0.00000 0.00021 0.00007 0.00000 0.00000 217 18 H 1S 0.00000 0.00023 0.00007 0.00000 0.00000 218 2S 0.00000 0.00076 0.00035 0.00000 0.00000 146 147 148 149 150 146 7D+1 1.50476 147 7D-1 0.00000 1.50458 148 7D+2 0.00000 0.00000 1.49102 149 7D-2 0.00000 0.00000 0.00000 1.48291 150 8D 0 0.00000 0.00000 0.00000 0.00000 0.11542 151 8D+1 0.17982 0.00000 0.00000 0.00000 0.00000 152 8D-1 0.00000 0.17997 0.00000 0.00000 0.00000 153 8D+2 0.00000 0.00000 0.17638 0.00000 0.00000 154 8D-2 0.00000 0.00000 0.00000 0.17452 0.00000 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00000 0.00000 0.00000 0.00000 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 5PY 0.00000 0.00000 -0.00001 0.00000 0.00001 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 167 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 5PX 0.00000 0.00000 0.00003 -0.00004 0.00001 171 5PY 0.00000 0.00000 -0.00002 0.00000 -0.00002 172 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 0.00000 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 0.00000 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3S 0.00000 0.00000 0.00000 0.00000 0.00000 203 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00002 0.00000 0.00006 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 8D+1 0.11985 152 8D-1 0.00000 0.12003 153 8D+2 0.00000 0.00000 0.11642 154 8D-2 0.00000 0.00000 0.00000 0.11451 155 8 N 1S 0.00000 0.00000 0.00000 0.00000 2.09758 156 2S 0.00000 0.00000 0.00000 0.00000 -0.05282 157 3S 0.00000 0.00000 0.00000 -0.00002 -0.04095 158 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 5PX 0.00000 0.00000 -0.00002 -0.00006 0.00000 162 5PY 0.00000 0.00000 -0.00006 0.00004 0.00000 163 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000 164 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 -0.00040 166 3S 0.00000 0.00000 -0.00003 0.00000 0.00037 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00098 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00297 169 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 170 5PX 0.00000 0.00000 0.00016 -0.00020 0.00078 171 5PY 0.00000 0.00000 -0.00010 0.00000 0.00118 172 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002 173 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 176 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 5PX 0.00000 0.00000 0.00001 0.00000 -0.00006 180 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 181 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 3S 0.00000 0.00000 0.00000 0.00000 0.00005 185 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5PX 0.00000 0.00000 0.00000 0.00000 0.00031 189 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 194 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 195 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00000 -0.00006 198 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 201 2S 0.00000 0.00000 0.00000 0.00000 -0.00040 202 3S 0.00000 0.00000 0.00000 0.00000 0.00037 203 4PX 0.00000 0.00000 0.00000 0.00000 -0.00098 204 4PY 0.00000 0.00000 0.00000 0.00000 -0.00297 205 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 206 5PX 0.00000 0.00000 0.00000 0.00001 0.00078 207 5PY 0.00000 0.00000 -0.00001 0.00001 0.00118 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00016 0.00001 0.00024 213 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 214 2S 0.00000 0.00000 0.00000 0.00000 0.00000 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00000 0.00000 0.00000 0.00000 217 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 218 2S 0.00000 0.00000 0.00000 0.00000 0.00024 156 157 158 159 160 156 2S 0.48349 157 3S 0.34081 0.41787 158 4PX 0.00000 0.00000 0.83051 159 4PY 0.00000 0.00000 0.00000 0.62754 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.61250 161 5PX 0.00000 0.00000 0.17836 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 -0.04927 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.12997 164 9 C 1S -0.00024 -0.00083 -0.00109 -0.00262 -0.00004 165 2S 0.00644 0.00535 0.01593 0.03757 0.00062 166 3S -0.00301 -0.01086 0.01156 0.04789 0.00079 167 4PX 0.01254 0.00437 -0.00175 0.03989 0.00067 168 4PY 0.03770 0.02735 0.04708 0.06502 0.00357 169 4PZ 0.00063 0.00046 0.00079 0.00357 0.03976 170 5PX -0.00864 -0.00920 0.00726 0.01276 0.00022 171 5PY -0.00311 -0.00203 -0.00261 -0.00136 0.00059 172 5PZ -0.00005 -0.00003 -0.00004 0.00060 0.01814 173 10 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2S -0.00001 0.00041 -0.00056 -0.00012 0.00000 175 3S 0.00050 0.00523 -0.00875 0.00096 0.00002 176 4PX -0.00034 0.00171 -0.00331 -0.00082 -0.00001 177 4PY -0.00018 -0.00206 -0.00030 -0.00018 -0.00001 178 4PZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00022 179 5PX 0.00142 0.00579 -0.00858 -0.00194 -0.00003 180 5PY 0.00150 0.00072 0.00360 0.00003 -0.00010 181 5PZ 0.00003 0.00002 0.00006 -0.00010 -0.00183 182 11 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00040 -0.00005 0.00000 0.00000 184 3S -0.00066 -0.00290 -0.00302 0.00000 0.00000 185 4PX -0.00005 -0.00163 -0.00046 0.00000 0.00000 186 4PY 0.00000 0.00000 0.00000 -0.00005 0.00000 187 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 188 5PX -0.00489 -0.00998 0.00268 0.00000 0.00000 189 5PY 0.00000 0.00000 0.00000 -0.00036 0.00000 190 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00213 191 12 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 192 2S -0.00001 0.00041 -0.00056 -0.00012 0.00000 193 3S 0.00050 0.00523 -0.00875 0.00096 0.00002 194 4PX -0.00034 0.00171 -0.00331 -0.00082 -0.00001 195 4PY -0.00018 -0.00206 -0.00030 -0.00018 -0.00001 196 4PZ 0.00000 -0.00003 0.00000 -0.00001 -0.00022 197 5PX 0.00142 0.00579 -0.00858 -0.00195 -0.00003 198 5PY 0.00150 0.00072 0.00360 0.00003 -0.00010 199 5PZ 0.00003 0.00001 0.00006 -0.00010 -0.00183 200 13 C 1S -0.00024 -0.00083 -0.00109 -0.00262 -0.00004 201 2S 0.00644 0.00535 0.01593 0.03758 0.00062 202 3S -0.00301 -0.01086 0.01156 0.04790 0.00078 203 4PX 0.01254 0.00437 -0.00175 0.03991 0.00065 204 4PY 0.03771 0.02735 0.04709 0.06505 0.00355 205 4PZ 0.00062 0.00046 0.00077 0.00355 0.03978 206 5PX -0.00865 -0.00920 0.00726 0.01276 0.00021 207 5PY -0.00311 -0.00203 -0.00261 -0.00136 0.00058 208 5PZ -0.00005 -0.00003 -0.00004 0.00059 0.01814 209 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 210 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 211 15 H 1S -0.00019 -0.00302 0.00002 -0.00100 -0.00002 212 2S -0.00319 -0.01238 0.00032 -0.01015 -0.00017 213 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 214 2S 0.00003 0.00002 0.00030 0.00000 0.00000 215 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 216 2S 0.00003 0.00002 0.00030 0.00000 0.00000 217 18 H 1S -0.00019 -0.00302 0.00002 -0.00100 -0.00002 218 2S -0.00319 -0.01238 0.00032 -0.01015 -0.00017 161 162 163 164 165 161 5PX 0.16879 162 5PY 0.00000 0.03596 163 5PZ 0.00000 0.00000 0.10424 164 9 C 1S -0.00180 0.00049 0.00001 2.07789 165 2S 0.01622 -0.00526 -0.00009 -0.03828 0.39107 166 3S 0.01590 -0.02367 -0.00041 -0.03170 0.23914 167 4PX -0.01082 -0.01302 -0.00021 0.00000 0.00000 168 4PY 0.00871 -0.00254 0.00041 0.00000 0.00000 169 4PZ 0.00015 0.00040 0.03733 0.00000 0.00000 170 5PX 0.00366 -0.00680 -0.00011 0.00000 0.00000 171 5PY -0.00358 0.00594 0.00005 0.00000 0.00000 172 5PZ -0.00005 0.00006 0.02207 0.00000 0.00000 173 10 C 1S 0.00022 -0.00008 0.00000 0.00000 -0.00070 174 2S -0.00430 0.00097 0.00002 -0.00069 0.01294 175 3S -0.01860 0.00005 0.00000 -0.00078 0.01294 176 4PX -0.00894 0.00547 0.00009 -0.00580 0.06711 177 4PY -0.00005 -0.00064 -0.00011 -0.00001 0.00011 178 4PZ 0.00000 -0.00011 -0.00205 0.00000 0.00000 179 5PX -0.00950 0.00115 0.00003 0.00452 -0.02401 180 5PY 0.00421 -0.00119 -0.00001 -0.00007 0.00058 181 5PZ 0.00007 -0.00001 -0.00482 0.00000 0.00001 182 11 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 183 2S -0.00072 0.00000 0.00000 0.00000 -0.00009 184 3S -0.00644 0.00000 0.00000 0.00017 -0.00218 185 4PX 0.00026 0.00000 0.00000 0.00001 -0.00085 186 4PY 0.00000 -0.00170 0.00000 0.00000 -0.00035 187 4PZ 0.00000 0.00000 -0.00252 0.00000 -0.00001 188 5PX 0.00817 0.00000 0.00000 -0.00038 0.00311 189 5PY 0.00000 -0.00150 0.00000 0.00073 -0.00625 190 5PZ 0.00000 0.00000 -0.00580 0.00001 -0.00010 191 12 C 1S 0.00022 -0.00008 0.00000 0.00000 0.00000 192 2S -0.00430 0.00097 0.00002 0.00000 -0.00002 193 3S -0.01860 0.00005 0.00000 0.00011 -0.00212 194 4PX -0.00894 0.00547 0.00009 0.00000 -0.00009 195 4PY -0.00005 -0.00064 -0.00010 0.00000 -0.00014 196 4PZ 0.00000 -0.00010 -0.00205 0.00000 0.00000 197 5PX -0.00950 0.00115 0.00003 -0.00017 0.00132 198 5PY 0.00421 -0.00119 -0.00001 0.00000 -0.00015 199 5PZ 0.00007 -0.00001 -0.00482 0.00000 0.00000 200 13 C 1S -0.00180 0.00049 0.00001 0.00000 0.00000 201 2S 0.01622 -0.00525 -0.00009 0.00000 -0.00019 202 3S 0.01590 -0.02367 -0.00041 0.00024 -0.00344 203 4PX -0.01082 -0.01302 -0.00022 0.00000 0.00000 204 4PY 0.00871 -0.00255 0.00041 0.00003 -0.00186 205 4PZ 0.00015 0.00041 0.03734 0.00000 -0.00003 206 5PX 0.00365 -0.00680 -0.00011 0.00000 0.00000 207 5PY -0.00358 0.00594 0.00005 0.00045 -0.00220 208 5PZ -0.00006 0.00006 0.02207 0.00001 -0.00004 209 14 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 210 2S -0.00010 0.00000 0.00000 0.00000 0.00011 211 15 H 1S 0.00046 0.00071 0.00001 -0.00239 0.04092 212 2S 0.00097 0.00246 0.00004 -0.00013 0.00533 213 16 H 1S 0.00010 0.00012 0.00000 0.00000 -0.00025 214 2S 0.00175 0.00115 0.00002 0.00020 -0.00298 215 17 H 1S 0.00010 0.00012 0.00000 0.00000 0.00000 216 2S 0.00175 0.00115 0.00002 0.00000 0.00001 217 18 H 1S 0.00045 0.00071 0.00001 0.00000 0.00000 218 2S 0.00097 0.00246 0.00004 0.00000 0.00018 166 167 168 169 170 166 3S 0.29559 167 4PX 0.00000 0.58607 168 4PY 0.00000 0.00000 0.57434 169 4PZ 0.00000 0.00000 0.00000 0.48758 170 5PX 0.00000 0.03175 0.00000 0.00000 0.04175 171 5PY 0.00000 0.00000 0.06319 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.08427 0.00000 173 10 C 1S -0.00022 -0.00580 0.00000 0.00000 0.00112 174 2S 0.00869 0.06382 -0.00002 0.00000 -0.00081 175 3S 0.00926 0.05373 -0.00033 -0.00001 -0.01054 176 4PX 0.03265 0.14940 0.00011 0.00000 0.00225 177 4PY 0.00033 0.00009 0.00499 0.00000 -0.00050 178 4PZ 0.00001 0.00000 0.00000 0.05554 -0.00001 179 5PX -0.03187 -0.00056 0.00032 0.00001 0.00065 180 5PY 0.00013 0.00029 -0.01322 0.00000 0.00033 181 5PZ 0.00000 0.00001 0.00000 0.03232 0.00001 182 11 C 1S 0.00016 0.00002 0.00000 0.00000 0.00046 183 2S -0.00238 -0.00116 -0.00016 0.00000 -0.00374 184 3S -0.00745 -0.00417 -0.00254 -0.00004 -0.00830 185 4PX -0.00766 -0.00351 -0.00007 0.00000 -0.00662 186 4PY 0.00297 -0.00160 -0.00022 0.00000 -0.00388 187 4PZ 0.00005 -0.00003 0.00000 0.00011 -0.00006 188 5PX 0.00401 0.00296 -0.00146 -0.00002 -0.00136 189 5PY -0.00741 -0.01064 0.00038 -0.00005 -0.00217 190 5PZ -0.00012 -0.00018 -0.00005 -0.00053 -0.00003 191 12 C 1S 0.00009 0.00000 0.00000 0.00000 0.00022 192 2S -0.00128 -0.00006 -0.00017 0.00000 -0.00228 193 3S -0.00985 -0.00109 -0.00486 -0.00008 -0.00288 194 4PX 0.00093 0.00016 -0.00058 -0.00001 -0.00038 195 4PY -0.00521 -0.00059 -0.00015 -0.00008 0.00040 196 4PZ -0.00009 -0.00001 -0.00008 -0.00058 0.00001 197 5PX 0.00283 0.00048 0.00042 0.00001 0.00033 198 5PY 0.00613 -0.00553 0.00865 -0.00007 -0.00388 199 5PZ 0.00010 -0.00009 -0.00007 -0.00433 -0.00006 200 13 C 1S 0.00024 0.00000 0.00003 0.00000 0.00000 201 2S -0.00344 0.00000 -0.00186 -0.00003 0.00000 202 3S -0.01910 0.00000 -0.01678 -0.00028 0.00000 203 4PX 0.00000 0.00006 0.00000 0.00000 -0.00495 204 4PY -0.01679 0.00000 -0.00861 -0.00030 0.00000 205 4PZ -0.00028 0.00000 -0.00030 -0.00097 0.00000 206 5PX 0.00000 -0.00495 0.00000 0.00000 -0.00488 207 5PY -0.01927 0.00000 -0.01536 -0.00063 0.00000 208 5PZ -0.00033 0.00000 -0.00063 -0.00423 0.00000 209 14 H 1S 0.00010 0.00001 0.00000 0.00000 0.00049 210 2S 0.00127 0.00085 -0.00001 0.00000 0.00179 211 15 H 1S 0.03718 0.04103 0.09213 0.00151 0.00291 212 2S -0.00522 0.02581 0.04701 0.00077 -0.00078 213 16 H 1S -0.00289 -0.00115 -0.00034 -0.00001 0.00266 214 2S -0.01134 -0.00844 -0.00010 0.00000 0.00893 215 17 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 216 2S 0.00048 -0.00002 0.00012 0.00000 -0.00017 217 18 H 1S 0.00018 0.00000 0.00001 0.00000 0.00019 218 2S 0.00184 0.00008 0.00123 0.00002 0.00058 171 172 173 174 175 171 5PY 0.06381 172 5PZ 0.00000 0.05287 173 10 C 1S 0.00003 0.00000 2.07860 174 2S -0.00042 -0.00001 -0.03725 0.37397 175 3S -0.00067 -0.00001 -0.03252 0.22825 0.25381 176 4PX 0.00086 0.00002 0.00000 0.00000 0.00000 177 4PY 0.00851 0.00000 0.00000 0.00000 0.00000 178 4PZ 0.00000 0.02921 0.00000 0.00000 0.00000 179 5PX -0.00004 0.00000 0.00000 0.00000 0.00000 180 5PY -0.02794 0.00000 0.00000 0.00000 0.00000 181 5PZ 0.00000 0.02421 0.00000 0.00000 0.00000 182 11 C 1S -0.00022 0.00000 0.00000 -0.00066 -0.00121 183 2S 0.00170 0.00003 -0.00066 0.01237 0.01633 184 3S 0.00275 0.00004 -0.00096 0.01466 0.02249 185 4PX 0.00372 0.00006 -0.00150 0.01681 0.01451 186 4PY -0.00073 0.00006 -0.00414 0.04719 0.03488 187 4PZ 0.00006 -0.00116 -0.00007 0.00078 0.00058 188 5PX -0.00036 0.00000 -0.00020 0.00625 0.00464 189 5PY -0.00145 0.00001 0.00360 -0.02238 -0.02895 190 5PZ 0.00001 -0.00222 0.00006 -0.00037 -0.00048 191 12 C 1S -0.00008 0.00000 0.00000 0.00000 0.00007 192 2S 0.00005 0.00000 0.00000 -0.00010 -0.00135 193 3S -0.00065 -0.00001 0.00007 -0.00135 -0.00422 194 4PX 0.00550 0.00009 0.00000 0.00000 0.00000 195 4PY -0.00060 -0.00027 0.00002 -0.00121 -0.00703 196 4PZ -0.00027 -0.00399 0.00000 -0.00002 -0.00012 197 5PX 0.00230 0.00004 0.00000 0.00000 0.00000 198 5PY 0.00804 -0.00008 0.00028 -0.00237 -0.00516 199 5PZ -0.00008 -0.00813 0.00000 -0.00004 -0.00008 200 13 C 1S 0.00045 0.00001 0.00000 0.00000 0.00011 201 2S -0.00220 -0.00004 0.00000 -0.00002 -0.00212 202 3S -0.01927 -0.00033 0.00009 -0.00128 -0.00985 203 4PX 0.00000 0.00000 0.00000 -0.00006 -0.00109 204 4PY -0.01536 -0.00064 0.00000 -0.00017 -0.00486 205 4PZ -0.00063 -0.00423 0.00000 0.00000 -0.00008 206 5PX 0.00000 0.00000 0.00022 -0.00228 -0.00288 207 5PY -0.01344 -0.00069 -0.00008 0.00005 -0.00065 208 5PZ -0.00069 -0.00699 0.00000 0.00000 -0.00001 209 14 H 1S -0.00010 0.00000 0.00000 -0.00021 -0.00232 210 2S -0.00049 -0.00001 0.00014 -0.00189 -0.00591 211 15 H 1S 0.02597 0.00043 0.00000 -0.00023 -0.00440 212 2S 0.01451 0.00025 0.00016 -0.00224 -0.01186 213 16 H 1S -0.00257 -0.00004 -0.00230 0.03949 0.03169 214 2S 0.00110 0.00002 -0.00007 0.00343 -0.01441 215 17 H 1S -0.00012 0.00000 0.00000 0.00000 0.00010 216 2S 0.00036 0.00001 0.00000 0.00010 0.00110 217 18 H 1S 0.00051 0.00001 0.00000 0.00000 0.00001 218 2S 0.00127 0.00002 0.00000 -0.00001 0.00010 176 177 178 179 180 176 4PX 0.56851 177 4PY 0.00000 0.58470 178 4PZ 0.00000 0.00000 0.49281 179 5PX 0.00659 0.00000 0.00000 0.03538 180 5PY 0.00000 0.02988 0.00000 0.00000 0.04940 181 5PZ 0.00000 0.00000 0.09461 0.00000 0.00000 182 11 C 1S -0.00145 -0.00417 -0.00007 0.00145 0.00060 183 2S 0.01696 0.04725 0.00078 -0.01127 0.00371 184 3S 0.01193 0.03611 0.00060 -0.01251 0.00088 185 4PX -0.00351 0.04208 0.00069 0.00325 -0.00376 186 4PY 0.04528 0.06266 0.00387 0.00835 0.00077 187 4PZ 0.00074 0.00387 0.05017 0.00014 0.00030 188 5PX 0.00297 -0.00427 -0.00007 -0.00685 -0.00229 189 5PY 0.01248 0.00035 0.00038 -0.00439 0.00292 190 5PZ 0.00021 0.00038 0.02874 -0.00007 0.00016 191 12 C 1S 0.00000 0.00002 0.00000 0.00000 0.00028 192 2S 0.00000 -0.00121 -0.00002 0.00000 -0.00237 193 3S 0.00000 -0.00703 -0.00012 0.00000 -0.00517 194 4PX 0.00022 0.00000 0.00000 0.00252 0.00000 195 4PY 0.00000 -0.00504 -0.00013 0.00000 0.00023 196 4PZ 0.00000 -0.00013 -0.00018 0.00000 -0.00013 197 5PX 0.00252 0.00000 0.00000 0.00048 0.00000 198 5PY 0.00000 0.00024 -0.00013 0.00000 -0.00878 199 5PZ 0.00000 -0.00013 -0.00204 0.00000 -0.00044 200 13 C 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 201 2S -0.00009 -0.00014 0.00000 0.00132 -0.00015 202 3S 0.00093 -0.00521 -0.00009 0.00283 0.00613 203 4PX 0.00016 -0.00059 -0.00001 0.00048 -0.00553 204 4PY -0.00058 -0.00015 -0.00009 0.00043 0.00865 205 4PZ -0.00001 -0.00009 -0.00058 0.00001 -0.00007 206 5PX -0.00038 0.00040 0.00001 0.00033 -0.00388 207 5PY 0.00550 -0.00060 -0.00027 0.00230 0.00804 208 5PZ 0.00009 -0.00027 -0.00399 0.00004 -0.00008 209 14 H 1S -0.00125 -0.00039 -0.00001 -0.00231 0.00237 210 2S -0.01111 -0.00501 -0.00008 0.00104 0.00242 211 15 H 1S -0.00148 -0.00033 -0.00001 -0.00112 -0.00335 212 2S -0.01521 -0.00182 -0.00003 0.00005 -0.00317 213 16 H 1S 0.02995 0.10117 0.00169 0.00606 0.02546 214 2S 0.01500 0.06397 0.00107 0.00161 0.01191 215 17 H 1S 0.00000 0.00001 0.00000 0.00013 0.00040 216 2S 0.00007 0.00086 0.00001 0.00071 0.00066 217 18 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00017 218 2S 0.00000 0.00002 0.00000 -0.00055 -0.00038 181 182 183 184 185 181 5PZ 0.06558 182 11 C 1S 0.00001 2.07864 183 2S 0.00006 -0.03777 0.38005 184 3S 0.00002 -0.03091 0.21987 0.21638 185 4PX -0.00006 0.00000 0.00000 0.00000 0.59766 186 4PY 0.00030 0.00000 0.00000 0.00000 0.00000 187 4PZ 0.02956 0.00000 0.00000 0.00000 0.00000 188 5PX -0.00004 0.00000 0.00000 0.00000 0.04473 189 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 190 5PZ 0.02307 0.00000 0.00000 0.00000 0.00000 191 12 C 1S 0.00000 0.00000 -0.00066 -0.00096 -0.00150 192 2S -0.00004 -0.00066 0.01237 0.01466 0.01681 193 3S -0.00008 -0.00121 0.01633 0.02249 0.01451 194 4PX 0.00000 -0.00145 0.01696 0.01193 -0.00351 195 4PY -0.00013 -0.00417 0.04725 0.03610 0.04206 196 4PZ -0.00204 -0.00007 0.00079 0.00060 0.00071 197 5PX 0.00000 0.00145 -0.01127 -0.01251 0.00325 198 5PY -0.00044 0.00060 0.00371 0.00088 -0.00376 199 5PZ -0.00443 0.00001 0.00006 0.00001 -0.00006 200 13 C 1S 0.00000 0.00000 0.00000 0.00017 0.00001 201 2S 0.00000 0.00000 -0.00009 -0.00218 -0.00085 202 3S 0.00010 0.00016 -0.00238 -0.00745 -0.00766 203 4PX -0.00009 0.00002 -0.00116 -0.00417 -0.00351 204 4PY -0.00007 0.00000 -0.00016 -0.00254 -0.00007 205 4PZ -0.00433 0.00000 0.00000 -0.00004 0.00000 206 5PX -0.00006 0.00046 -0.00374 -0.00830 -0.00663 207 5PY -0.00008 -0.00022 0.00170 0.00275 0.00372 208 5PZ -0.00813 0.00000 0.00003 0.00004 0.00006 209 14 H 1S 0.00004 -0.00228 0.03928 0.03269 0.13349 210 2S 0.00004 0.00023 0.00056 -0.00836 0.08141 211 15 H 1S -0.00006 0.00000 0.00000 0.00007 0.00000 212 2S -0.00005 0.00000 0.00008 0.00060 0.00034 213 16 H 1S 0.00043 0.00000 -0.00020 -0.00221 0.00001 214 2S 0.00020 0.00013 -0.00175 -0.00558 -0.00015 215 17 H 1S 0.00001 0.00000 -0.00020 -0.00221 0.00001 216 2S 0.00001 0.00013 -0.00175 -0.00558 -0.00015 217 18 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 218 2S -0.00001 0.00000 0.00008 0.00060 0.00034 186 187 188 189 190 186 4PY 0.56497 187 4PZ 0.00000 0.46323 188 5PX 0.00000 0.00000 0.03989 189 5PY 0.00517 0.00000 0.00000 0.04101 190 5PZ 0.00000 0.08217 0.00000 0.00000 0.05248 191 12 C 1S -0.00414 -0.00007 -0.00020 0.00360 0.00006 192 2S 0.04718 0.00079 0.00625 -0.02238 -0.00037 193 3S 0.03487 0.00058 0.00464 -0.02895 -0.00048 194 4PX 0.04527 0.00076 0.00297 0.01248 0.00021 195 4PY 0.06263 0.00389 -0.00428 0.00035 0.00038 196 4PZ 0.00389 0.05015 -0.00007 0.00039 0.02873 197 5PX 0.00834 0.00014 -0.00685 -0.00439 -0.00007 198 5PY 0.00077 0.00030 -0.00229 0.00292 0.00016 199 5PZ 0.00030 0.02956 -0.00004 0.00017 0.02307 200 13 C 1S 0.00000 0.00000 -0.00038 0.00073 0.00001 201 2S -0.00035 -0.00001 0.00311 -0.00625 -0.00010 202 3S 0.00297 0.00005 0.00401 -0.00740 -0.00012 203 4PX -0.00160 -0.00003 0.00296 -0.01064 -0.00018 204 4PY -0.00022 0.00000 -0.00146 0.00038 -0.00005 205 4PZ 0.00000 0.00011 -0.00002 -0.00005 -0.00053 206 5PX -0.00387 -0.00006 -0.00136 -0.00217 -0.00004 207 5PY -0.00073 0.00006 -0.00035 -0.00145 0.00001 208 5PZ 0.00006 -0.00116 0.00000 0.00001 -0.00222 209 14 H 1S 0.00000 0.00000 0.03174 0.00000 0.00000 210 2S 0.00000 0.00000 0.01532 0.00000 0.00000 211 15 H 1S 0.00000 0.00000 0.00019 0.00037 0.00001 212 2S 0.00039 0.00001 0.00040 0.00222 0.00004 213 16 H 1S -0.00154 -0.00003 0.00047 0.00166 0.00003 214 2S -0.01735 -0.00029 0.00035 0.00766 0.00013 215 17 H 1S -0.00154 -0.00003 0.00047 0.00166 0.00003 216 2S -0.01735 -0.00029 0.00035 0.00766 0.00013 217 18 H 1S 0.00000 0.00000 0.00019 0.00037 0.00001 218 2S 0.00039 0.00001 0.00040 0.00222 0.00004 191 192 193 194 195 191 12 C 1S 2.07860 192 2S -0.03725 0.37397 193 3S -0.03252 0.22825 0.25381 194 4PX 0.00000 0.00000 0.00000 0.56851 195 4PY 0.00000 0.00000 0.00000 0.00000 0.58470 196 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 5PX 0.00000 0.00000 0.00000 0.00659 0.00000 198 5PY 0.00000 0.00000 0.00000 0.00000 0.02988 199 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 200 13 C 1S 0.00000 -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 0.00034 203 4PX -0.00580 0.06382 0.05373 0.14940 0.00009 204 4PY 0.00000 -0.00002 -0.00033 0.00011 0.00499 205 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 206 5PX 0.00112 -0.00081 -0.01054 0.00225 -0.00050 207 5PY 0.00003 -0.00042 -0.00067 0.00086 0.00851 208 5PZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 209 14 H 1S 0.00000 -0.00021 -0.00232 -0.00125 -0.00039 210 2S 0.00014 -0.00189 -0.00591 -0.01111 -0.00501 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 0.02994 0.10119 216 2S -0.00007 0.00343 -0.01441 0.01500 0.06398 217 18 H 1S 0.00000 -0.00023 -0.00440 -0.00148 -0.00033 218 2S 0.00016 -0.00224 -0.01186 -0.01521 -0.00182 196 197 198 199 200 196 4PZ 0.49280 197 5PX 0.00000 0.03538 198 5PY 0.00000 0.00000 0.04940 199 5PZ 0.09460 0.00000 0.00000 0.06558 200 13 C 1S 0.00000 0.00452 -0.00007 0.00000 2.07789 201 2S 0.00000 -0.02401 0.00058 0.00001 -0.03828 202 3S 0.00000 -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 -0.01322 0.00000 0.00000 205 4PZ 0.05554 0.00000 0.00000 0.03232 0.00000 206 5PX -0.00001 0.00065 0.00033 0.00000 0.00000 207 5PY 0.00000 -0.00004 -0.02794 0.00000 0.00000 208 5PZ 0.02921 0.00000 0.00000 0.02421 0.00000 209 14 H 1S -0.00001 -0.00231 0.00237 0.00004 0.00000 210 2S -0.00008 0.00104 0.00242 0.00004 0.00000 211 15 H 1S 0.00000 -0.00006 -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 0.00168 0.00606 0.02547 0.00042 0.00000 216 2S 0.00106 0.00161 0.01191 0.00020 0.00020 217 18 H 1S -0.00001 -0.00112 -0.00335 -0.00006 -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 0.23915 0.29560 203 4PX 0.00000 0.00000 0.58607 204 4PY 0.00000 0.00000 0.00000 0.57433 205 4PZ 0.00000 0.00000 0.00000 0.00000 0.48758 206 5PX 0.00000 0.00000 0.03175 0.00000 0.00000 207 5PY 0.00000 0.00000 0.00000 0.06320 0.00000 208 5PZ 0.00000 0.00000 0.00000 0.00000 0.08426 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 -0.00844 -0.00010 0.00000 217 18 H 1S 0.04092 0.03718 0.04103 0.09211 0.00153 218 2S 0.00532 -0.00522 0.02581 0.04700 0.00078 206 207 208 209 210 206 5PX 0.04175 207 5PY 0.00000 0.06382 208 5PZ 0.00000 0.00000 0.05287 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 0.00291 0.02597 0.00044 0.00000 0.00000 218 2S -0.00078 0.01451 0.00025 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 0.20939 214 2S 0.00000 0.00158 0.08151 0.09649 215 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.20938 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 1.98530 0.99265 0.99265 0.00000 2 2S 0.61630 0.30599 0.31031 -0.00432 3 3S 0.04726 0.01056 0.03670 -0.02614 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 0.13829 0.06858 0.06971 -0.00113 8 5PY 0.17705 0.12878 0.04827 0.08051 9 5PZ 0.02294 0.01220 0.01073 0.00147 10 6PX 0.00715 0.00262 0.00453 -0.00191 11 6PY 0.00170 -0.01845 0.02015 -0.03860 12 6PZ 0.00385 0.00169 0.00216 -0.00047 13 7D 0 1.68266 0.84121 0.84145 -0.00023 14 7D+1 1.68753 0.84376 0.84376 0.00000 15 7D-1 1.69001 0.84435 0.84566 -0.00131 16 7D+2 1.65316 0.82503 0.82812 -0.00309 17 7D-2 1.67949 0.83990 0.83959 0.00031 18 8D 0 0.29303 0.14666 0.14638 0.00028 19 8D+1 0.29770 0.14886 0.14884 0.00002 20 8D-1 0.30083 0.15089 0.14994 0.00095 21 8D+2 0.28838 0.14464 0.14374 0.00090 22 8D-2 0.29704 0.14872 0.14832 0.00041 23 2 Ag 1S 1.98528 0.99264 0.99264 -0.00001 24 2S 0.63198 0.30927 0.32271 -0.01344 25 3S -0.12830 -0.06989 -0.05841 -0.01148 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 0.25082 0.11993 0.13089 -0.01096 30 5PY 0.24427 0.11776 0.12650 -0.00874 31 5PZ 0.03304 0.01752 0.01552 0.00201 32 6PX 0.02862 0.01401 0.01462 -0.00061 33 6PY -0.02277 -0.01595 -0.00682 -0.00913 34 6PZ 0.00586 0.00288 0.00298 -0.00010 35 7D 0 1.69087 0.84578 0.84509 0.00069 36 7D+1 1.69198 0.84631 0.84567 0.00064 37 7D-1 1.69233 0.84644 0.84588 0.00056 38 7D+2 1.63833 0.81964 0.81870 0.00094 39 7D-2 1.66187 0.84310 0.81877 0.02433 40 8D 0 0.29017 0.14474 0.14543 -0.00069 41 8D+1 0.29536 0.14732 0.14804 -0.00072 42 8D-1 0.29482 0.14706 0.14776 -0.00071 43 8D+2 0.29754 0.14839 0.14915 -0.00075 44 8D-2 0.29016 0.14080 0.14936 -0.00856 45 3 Ag 1S 1.98764 0.99381 0.99383 -0.00002 46 2S 0.79414 0.45440 0.33974 0.11467 47 3S 0.23309 0.15635 0.07675 0.07960 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 0.10269 0.06831 0.03438 0.03393 52 5PY 0.05073 0.02589 0.02484 0.00104 53 5PZ 0.01764 0.00936 0.00827 0.00109 54 6PX 0.04208 0.03393 0.00815 0.02577 55 6PY 0.00657 0.00336 0.00321 0.00015 56 6PZ -0.00008 0.00036 -0.00044 0.00081 57 7D 0 1.68537 0.84178 0.84359 -0.00180 58 7D+1 1.68641 0.84219 0.84422 -0.00203 59 7D-1 1.68627 0.84226 0.84401 -0.00174 60 7D+2 1.67237 0.83508 0.83729 -0.00220 61 7D-2 1.66506 0.83146 0.83360 -0.00214 62 8D 0 0.29894 0.15036 0.14858 0.00178 63 8D+1 0.30469 0.15337 0.15132 0.00205 64 8D-1 0.30470 0.15323 0.15147 0.00176 65 8D+2 0.29954 0.15087 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 0.76429 0.44582 0.31848 0.12734 69 3S 0.23007 0.15802 0.07205 0.08598 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 0.11048 0.06819 0.04229 0.02590 74 5PY 0.05493 0.02768 0.02726 0.00042 75 5PZ 0.01772 0.00936 0.00836 0.00100 76 6PX 0.03154 0.02469 0.00686 0.01783 77 6PY 0.00388 0.00240 0.00148 0.00091 78 6PZ 0.00013 0.00043 -0.00030 0.00073 79 7D 0 1.68650 0.84226 0.84424 -0.00199 80 7D+1 1.68787 0.84290 0.84497 -0.00206 81 7D-1 1.68693 0.84251 0.84442 -0.00191 82 7D+2 1.67522 0.83646 0.83876 -0.00230 83 7D-2 1.66434 0.83099 0.83335 -0.00236 84 8D 0 0.29824 0.15007 0.14816 0.00191 85 8D+1 0.30330 0.15272 0.15059 0.00213 86 8D-1 0.30414 0.15303 0.15111 0.00192 87 8D+2 0.29866 0.15048 0.14818 0.00230 88 8D-2 0.29986 0.15107 0.14879 0.00228 89 5 Ag 1S 1.98734 0.99367 0.99367 0.00000 90 2S 0.72473 0.35325 0.37148 -0.01823 91 3S 0.15835 0.06034 0.09802 -0.03768 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 0.04468 0.02182 0.02286 -0.00104 96 5PY 0.16723 0.12517 0.04206 0.08312 97 5PZ 0.01963 0.01062 0.00902 0.00160 98 6PX 0.00492 0.00206 0.00286 -0.00080 99 6PY -0.02532 -0.02910 0.00377 -0.03287 100 6PZ -0.00118 -0.00084 -0.00034 -0.00051 101 7D 0 1.68714 0.84355 0.84359 -0.00005 102 7D+1 1.68900 0.84460 0.84440 0.00021 103 7D-1 1.68857 0.84370 0.84487 -0.00117 104 7D+2 1.66158 0.82957 0.83200 -0.00243 105 7D-2 1.67850 0.83954 0.83896 0.00058 106 8D 0 0.29703 0.14855 0.14847 0.00008 107 8D+1 0.30284 0.15133 0.15151 -0.00018 108 8D-1 0.30173 0.15124 0.15049 0.00075 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 0.76433 0.44586 0.31847 0.12739 113 3S 0.23004 0.15802 0.07201 0.08601 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 0.11046 0.06818 0.04228 0.02589 118 5PY 0.05495 0.02768 0.02726 0.00042 119 5PZ 0.01770 0.00934 0.00836 0.00099 120 6PX 0.03153 0.02469 0.00684 0.01784 121 6PY 0.00386 0.00239 0.00147 0.00091 122 6PZ 0.00013 0.00043 -0.00029 0.00072 123 7D 0 1.68650 0.84226 0.84424 -0.00199 124 7D+1 1.68787 0.84290 0.84497 -0.00207 125 7D-1 1.68693 0.84251 0.84442 -0.00191 126 7D+2 1.67522 0.83646 0.83876 -0.00230 127 7D-2 1.66433 0.83098 0.83335 -0.00236 128 8D 0 0.29823 0.15007 0.14816 0.00192 129 8D+1 0.30331 0.15272 0.15059 0.00213 130 8D-1 0.30414 0.15303 0.15111 0.00192 131 8D+2 0.29865 0.15048 0.14818 0.00230 132 8D-2 0.29986 0.15107 0.14879 0.00228 133 7 Ag 1S 1.98764 0.99381 0.99383 -0.00002 134 2S 0.79411 0.45435 0.33976 0.11459 135 3S 0.23304 0.15629 0.07676 0.07953 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 0.10272 0.06833 0.03439 0.03394 140 5PY 0.05073 0.02588 0.02484 0.00104 141 5PZ 0.01762 0.00935 0.00827 0.00109 142 6PX 0.04207 0.03393 0.00814 0.02579 143 6PY 0.00657 0.00336 0.00321 0.00015 144 6PZ -0.00008 0.00036 -0.00044 0.00080 145 7D 0 1.68537 0.84178 0.84359 -0.00180 146 7D+1 1.68642 0.84220 0.84422 -0.00203 147 7D-1 1.68627 0.84227 0.84401 -0.00174 148 7D+2 1.67236 0.83508 0.83728 -0.00220 149 7D-2 1.66506 0.83146 0.83360 -0.00214 150 8D 0 0.29894 0.15036 0.14858 0.00178 151 8D+1 0.30469 0.15337 0.15132 0.00205 152 8D-1 0.30470 0.15323 0.15147 0.00176 153 8D+2 0.29954 0.15087 0.14867 0.00220 154 8D-2 0.29984 0.15099 0.14884 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 0.74956 0.37484 0.37473 0.00011 158 4PX 1.14654 0.57308 0.57346 -0.00038 159 4PY 0.95800 0.47896 0.47904 -0.00008 160 4PZ 0.86523 0.43253 0.43271 -0.00018 161 5PX 0.33833 0.16903 0.16929 -0.00026 162 5PY -0.07980 -0.03917 -0.04063 0.00146 163 5PZ 0.33463 0.16731 0.16732 -0.00001 164 9 C 1S 1.99814 0.99907 0.99907 0.00000 165 2S 0.76134 0.38095 0.38038 0.00057 166 3S 0.48468 0.24229 0.24240 -0.00011 167 4PX 0.93828 0.46945 0.46883 0.00063 168 4PY 0.90894 0.45492 0.45402 0.00090 169 4PZ 0.73322 0.36678 0.36644 0.00035 170 5PX 0.04317 0.02074 0.02243 -0.00170 171 5PY 0.10942 0.05444 0.05498 -0.00054 172 5PZ 0.20364 0.10175 0.10189 -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 0.92521 0.46268 0.46253 0.00015 177 4PY 0.94717 0.47358 0.47359 0.00000 178 4PZ 0.74986 0.37487 0.37499 -0.00012 179 5PX -0.02467 -0.01239 -0.01228 -0.00011 180 5PY 0.08375 0.04188 0.04187 0.00001 181 5PZ 0.24389 0.12195 0.12194 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 0.92221 0.46118 0.46103 0.00015 187 4PZ 0.71214 0.35611 0.35603 0.00008 188 5PX 0.14344 0.07173 0.07171 0.00001 189 5PY -0.05660 -0.02830 -0.02830 0.00000 190 5PZ 0.22399 0.11201 0.11198 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 0.25508 -0.00005 194 4PX 0.92521 0.46268 0.46253 0.00015 195 4PY 0.94717 0.47358 0.47359 0.00000 196 4PZ 0.74986 0.37487 0.37499 -0.00012 197 5PX -0.02468 -0.01240 -0.01228 -0.00011 198 5PY 0.08378 0.04189 0.04188 0.00001 199 5PZ 0.24386 0.12193 0.12193 0.00000 200 13 C 1S 1.99814 0.99907 0.99907 0.00000 201 2S 0.76134 0.38096 0.38038 0.00057 202 3S 0.48468 0.24229 0.24240 -0.00011 203 4PX 0.93828 0.46945 0.46883 0.00063 204 4PY 0.90893 0.45492 0.45401 0.00091 205 4PZ 0.73323 0.36679 0.36644 0.00035 206 5PX 0.04317 0.02073 0.02243 -0.00170 207 5PY 0.10941 0.05444 0.05497 -0.00054 208 5PZ 0.20364 0.10175 0.10189 -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 0.11346 0.11243 0.00104 213 16 H 1S 0.51897 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 0.22589 0.11346 0.11243 0.00104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478203 0.057180 0.111483 0.020755 0.003498 0.020760 2 Ag 0.057180 18.443514 0.081308 0.066431 0.064997 0.066437 3 Ag 0.111483 0.081308 18.814200 0.115348 0.017312 0.002066 4 Ag 0.020755 0.066431 0.115348 18.777326 0.131989 -0.014258 5 Ag 0.003498 0.064997 0.017312 0.131989 18.609177 0.131938 6 Ag 0.020760 0.066437 0.002066 -0.014258 0.131938 18.777294 7 Ag 0.111521 0.081291 -0.006288 0.002066 0.017316 0.115360 8 N 0.078537 0.016729 -0.013712 -0.001107 0.000267 -0.001108 9 C -0.015001 -0.001892 -0.006985 -0.000208 -0.000013 0.000714 10 C 0.001286 0.001834 -0.000615 -0.000012 0.000009 -0.000120 11 C -0.005423 -0.000548 0.001028 0.000021 -0.000001 0.000021 12 C 0.001283 0.001834 -0.001893 -0.000120 0.000009 -0.000012 13 C -0.015002 -0.001887 0.009034 0.000713 -0.000012 -0.000208 14 H 0.000989 0.000083 -0.000176 -0.000001 0.000000 -0.000001 15 H 0.005574 -0.004424 0.001530 -0.000048 -0.000021 0.000796 16 H 0.001926 -0.000192 0.000341 0.000003 -0.000001 -0.000005 17 H 0.001925 -0.000192 -0.000582 -0.000005 -0.000001 0.000003 18 H 0.005577 -0.004427 0.007744 0.000796 -0.000021 -0.000048 7 8 9 10 11 12 1 Ag 0.111521 0.078537 -0.015001 0.001286 -0.005423 0.001283 2 Ag 0.081291 0.016729 -0.001892 0.001834 -0.000548 0.001834 3 Ag -0.006288 -0.013712 -0.006985 -0.000615 0.001028 -0.001893 4 Ag 0.002066 -0.001107 -0.000208 -0.000012 0.000021 -0.000120 5 Ag 0.017316 0.000267 -0.000013 0.000009 -0.000001 0.000009 6 Ag 0.115360 -0.001108 0.000714 -0.000120 0.000021 -0.000012 7 Ag 18.814092 -0.013715 0.009048 -0.001893 0.001029 -0.000614 8 N -0.013715 6.390661 0.442607 -0.046002 -0.033898 -0.046002 9 C 0.009048 0.442607 5.267712 0.452099 -0.070351 -0.023008 10 C -0.001893 -0.046002 0.452099 5.081883 0.522965 -0.056258 11 C 0.001029 -0.033898 -0.070351 0.522965 5.000834 0.522968 12 C -0.000614 -0.046002 -0.023008 -0.056258 0.522968 5.081882 13 C -0.006987 0.442599 -0.194743 -0.023010 -0.070351 0.452098 14 H -0.000176 -0.000135 0.004009 -0.024448 0.324090 -0.024448 15 H 0.007739 -0.024866 0.327244 -0.045135 0.004712 -0.001057 16 H -0.000583 0.003490 -0.017219 0.316349 -0.018668 0.004164 17 H 0.000342 0.003490 0.000672 0.004164 -0.018668 0.316350 18 H 0.001531 -0.024866 0.006136 -0.001057 0.004712 -0.045134 13 14 15 16 17 18 1 Ag -0.015002 0.000989 0.005574 0.001926 0.001925 0.005577 2 Ag -0.001887 0.000083 -0.004424 -0.000192 -0.000192 -0.004427 3 Ag 0.009034 -0.000176 0.001530 0.000341 -0.000582 0.007744 4 Ag 0.000713 -0.000001 -0.000048 0.000003 -0.000005 0.000796 5 Ag -0.000012 0.000000 -0.000021 -0.000001 -0.000001 -0.000021 6 Ag -0.000208 -0.000001 0.000796 -0.000005 0.000003 -0.000048 7 Ag -0.006987 -0.000176 0.007739 -0.000583 0.000342 0.001531 8 N 0.442599 -0.000135 -0.024866 0.003490 0.003490 -0.024866 9 C -0.194743 0.004009 0.327244 -0.017219 0.000672 0.006136 10 C -0.023010 -0.024448 -0.045135 0.316349 0.004164 -0.001057 11 C -0.070351 0.324090 0.004712 -0.018668 -0.018668 0.004712 12 C 0.452098 -0.024448 -0.001057 0.004164 0.316350 -0.045134 13 C 5.267724 0.004009 0.006136 0.000672 -0.017219 0.327240 14 H 0.004009 0.474467 -0.000066 -0.001583 -0.001583 -0.000066 15 H 0.006136 -0.000066 0.466812 0.001516 0.000002 -0.000094 16 H 0.000672 -0.001583 0.001516 0.468894 -0.000082 0.000002 17 H -0.017219 -0.001583 0.000002 -0.000082 0.468893 0.001517 18 H 0.327240 -0.000066 -0.000094 0.000002 0.001517 0.466805 Mulliken atomic charges: 1 1 Ag 0.134928 2 Ag 0.131922 3 Ag -0.131143 4 Ag -0.099689 5 Ag 0.023556 6 Ag -0.099630 7 Ag -0.131076 8 N -0.172970 9 C -0.180821 10 C -0.182040 11 C -0.164471 12 C -0.182043 13 C -0.180806 14 H 0.245034 15 H 0.253648 16 H 0.240975 17 H 0.240976 18 H 0.253651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.134928 2 Ag 0.131922 3 Ag -0.131143 4 Ag -0.099689 5 Ag 0.023556 6 Ag -0.099630 7 Ag -0.131076 8 N -0.172970 9 C 0.072827 10 C 0.058935 11 C 0.080563 12 C 0.058933 13 C 0.072846 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 -0.010061 -0.010739 0.012545 0.000678 0.001420 0.000683 2 Ag -0.010739 0.012671 -0.004898 -0.010152 -0.008899 -0.010151 3 Ag 0.012545 -0.004898 0.290563 -0.013788 0.000276 -0.002203 4 Ag 0.000678 -0.010152 -0.013788 0.289987 0.018727 -0.023454 5 Ag 0.001420 -0.008899 0.000276 0.018727 -0.037679 0.018691 6 Ag 0.000683 -0.010151 -0.002203 -0.023454 0.018691 0.290065 7 Ag 0.012562 -0.004883 -0.023400 -0.002202 0.000275 -0.013764 8 N 0.002656 0.000188 0.000343 0.000089 -0.000025 0.000089 9 C -0.001245 0.000013 0.001407 0.000059 -0.000010 -0.000189 10 C 0.000075 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 0.000666 0.000021 0.000000 -0.000008 13 C -0.001244 0.000014 -0.007052 -0.000189 -0.000010 0.000059 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000232 0.000059 -0.000359 -0.000019 0.000007 0.000060 16 H -0.000025 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 0.000232 0.000059 0.003046 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.012562 0.002656 -0.001245 0.000075 -0.000015 0.000074 2 Ag -0.004883 0.000188 0.000013 0.000010 0.000001 0.000010 3 Ag -0.023400 0.000343 0.001407 -0.000296 -0.000024 0.000666 4 Ag -0.002202 0.000089 0.000059 -0.000008 0.000000 0.000021 5 Ag 0.000275 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.013764 0.000089 -0.000189 0.000021 0.000000 -0.000008 7 Ag 0.290373 0.000341 -0.007044 0.000666 -0.000024 -0.000296 8 N 0.000341 -0.000897 -0.001852 0.000288 -0.000005 0.000288 9 C -0.007044 -0.001852 0.013583 -0.002095 0.000157 0.000012 10 C 0.000666 0.000288 -0.002095 0.001220 -0.000083 -0.000217 11 C -0.000024 -0.000005 0.000157 -0.000083 0.000313 -0.000082 12 C -0.000296 0.000288 0.000012 -0.000217 -0.000082 0.001220 13 C 0.001408 -0.001854 0.000236 0.000011 0.000157 -0.002095 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003043 0.000433 -0.002855 0.000290 -0.000023 -0.000038 16 H 0.000083 0.000007 -0.000202 0.000099 -0.000026 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000026 0.000099 18 H -0.000359 0.000433 0.000009 -0.000038 -0.000023 0.000290 13 14 15 16 17 18 1 Ag -0.001244 0.000005 0.000232 -0.000025 -0.000025 0.000232 2 Ag 0.000014 0.000000 0.000059 0.000000 0.000000 0.000059 3 Ag -0.007052 0.000000 -0.000359 -0.000014 0.000083 0.003046 4 Ag -0.000189 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 0.001408 0.000000 0.003043 0.000083 -0.000014 -0.000359 8 N -0.001854 0.000000 0.000433 0.000007 0.000007 0.000433 9 C 0.000236 -0.000006 -0.002855 -0.000202 -0.000011 0.000009 10 C 0.000011 0.000001 0.000290 0.000099 -0.000011 -0.000038 11 C 0.000157 0.000007 -0.000023 -0.000026 -0.000026 -0.000023 12 C -0.002095 0.000001 -0.000038 -0.000011 0.000099 0.000290 13 C 0.013594 -0.000006 0.000009 -0.000011 -0.000202 -0.002858 14 H -0.000006 -0.000022 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000182 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 -0.002858 0.000000 -0.000005 0.000000 0.000036 0.000182 Mulliken atomic spin densities: 1 1 Ag 0.007808 2 Ag -0.036698 3 Ag 0.256895 4 Ag 0.259810 5 Ag -0.007221 6 Ag 0.259881 7 Ag 0.256764 8 N 0.000529 9 C -0.000034 10 C -0.000066 11 C 0.000304 12 C -0.000066 13 C -0.000034 14 H -0.000019 15 H 0.001051 16 H 0.000021 17 H 0.000021 18 H 0.001052 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376029 2 Ag 0.239734 3 Ag -0.169140 4 Ag -0.118088 5 Ag 0.032455 6 Ag -0.118292 7 Ag -0.169025 8 N -0.466945 9 C 0.091245 10 C -0.112524 11 C 0.072122 12 C -0.112466 13 C 0.091113 14 H 0.049285 15 H 0.105021 16 H 0.052311 17 H 0.052273 18 H 0.104892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376029 2 Ag 0.239734 3 Ag -0.169140 4 Ag -0.118088 5 Ag 0.032455 6 Ag -0.118292 7 Ag -0.169025 8 N -0.466945 9 C 0.196266 10 C -0.060213 11 C 0.121407 12 C -0.060192 13 C 0.196005 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): = 9373.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3291 Y= -0.0003 Z= -0.0026 Tot= 8.3291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1370 YY= -168.8913 ZZ= -180.2642 XY= 0.0017 XZ= 0.0168 YZ= 1.1372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9605 YY= -12.7938 ZZ= -24.1667 XY= 0.0017 XZ= 0.0168 YZ= 1.1372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.1703 YYY= -0.0023 ZZZ= 0.0711 XYY= 57.7911 XXY= 0.0041 XXZ= -0.1190 XZZ= 113.1124 YZZ= -0.0014 YYZ= 0.0123 XYZ= -6.9118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7635.1705 YYYY= -3243.2569 ZZZZ= -253.0787 XXXY= -0.0073 XXXZ= 0.6442 YYYX= -0.0172 YYYZ= -2.7348 ZZZX= -0.4501 ZZZY= -9.5490 XXYY= -2168.4210 XXZZ= -1995.0931 YYZZ= -609.6002 XXYZ= 48.2228 YYXZ= -0.0528 ZZXY= 0.0102 N-N= 1.826391460911D+03 E-N=-6.422417581885D+03 KE= 6.245692022494D+02 Orbital energies and kinetic energies (alpha): 1 2 83 (A)--O -0.28886 3.58209 84 (A)--O -0.27348 2.92190 85 (A)--O -0.25859 1.04160 86 (A)--O -0.19922 0.64854 87 (A)--O -0.19537 0.75923 88 (A)--O -0.12816 0.52925 89 (A)--V -0.08722 0.53415 90 (A)--V -0.07421 1.54099 91 (A)--V -0.06741 0.60392 92 (A)--V -0.05545 1.37096 93 (A)--V -0.04498 0.25842 Orbital energies and kinetic energies (beta): 1 2 83 (A)--O -0.28654 3.59392 84 (A)--O -0.27249 3.02571 85 (A)--O -0.25624 0.95424 86 (A)--O -0.19212 0.63874 87 (A)--O -0.18770 0.74119 88 (A)--V -0.09225 0.51614 89 (A)--V -0.08498 0.55085 90 (A)--V -0.07419 1.54218 91 (A)--V -0.06265 0.58446 92 (A)--V -0.05544 1.37017 93 (A)--V -0.04337 0.25760 Total kinetic energy from orbitals= 6.245692022494D+02 Exact polarizability: 557.621 0.029 504.145 -0.108 2.552 191.882 Approx polarizability:1011.756 -0.0621175.608 -0.171 6.865 344.673 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 -0.00357 -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 -0.36163 -0.12904 -0.12063 9 C(13) 0.00389 4.37055 1.55952 1.45786 10 C(13) 0.00044 0.49561 0.17685 0.16532 11 C(13) 0.00006 0.06892 0.02459 0.02299 12 C(13) 0.00044 0.49590 0.17695 0.16542 13 C(13) 0.00389 4.37515 1.56116 1.45939 14 H(1) 0.00000 -0.01711 -0.00611 -0.00571 15 H(1) 0.00005 0.21864 0.07802 0.07293 16 H(1) 0.00000 0.00486 0.00173 0.00162 17 H(1) 0.00000 0.00486 0.00173 0.00162 18 H(1) 0.00005 0.21838 0.07792 0.07284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007406 0.012450 -0.005045 2 Atom 0.012267 0.009822 -0.022089 3 Atom -0.002562 0.000152 0.002410 4 Atom -0.004065 0.001153 0.002912 5 Atom -0.007379 0.013414 -0.006035 6 Atom -0.004070 0.001152 0.002919 7 Atom -0.002563 0.000153 0.002410 8 Atom 0.000206 0.001352 -0.001558 9 Atom 0.001736 0.000387 -0.002123 10 Atom 0.001454 -0.000424 -0.001030 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001455 -0.000425 -0.001030 13 Atom 0.001736 0.000387 -0.002123 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002775 -0.000552 -0.002223 16 Atom 0.000694 -0.000251 -0.000443 17 Atom 0.000694 -0.000251 -0.000443 18 Atom 0.002777 -0.000553 -0.002224 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.000002 0.002420 2 Atom 0.000003 -0.000014 -0.000171 3 Atom 0.005494 0.002116 -0.001255 4 Atom -0.005883 0.002389 0.001264 5 Atom -0.000007 0.000002 -0.002851 6 Atom 0.005882 -0.002384 0.001258 7 Atom -0.005496 -0.002098 -0.001260 8 Atom 0.000000 0.000001 0.000324 9 Atom -0.002515 -0.000314 0.000325 10 Atom 0.000128 0.000030 0.000072 11 Atom 0.000000 0.000000 0.000043 12 Atom -0.000128 -0.000028 0.000072 13 Atom 0.002517 0.000318 0.000327 14 Atom 0.000000 0.000000 0.000009 15 Atom -0.000845 -0.000035 0.000191 16 Atom 0.000183 0.000031 0.000022 17 Atom -0.000183 -0.000030 0.000022 18 Atom 0.000846 0.000039 0.000192 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.0003 -0.0010 1 Ag(107 Bbb -0.0054 0.117 0.042 0.039 0.0010 -0.1346 0.9909 Bcc 0.0128 -0.277 -0.099 -0.092 -0.0002 0.9909 0.1346 Baa -0.0221 0.479 0.171 0.160 0.0004 0.0054 1.0000 2 Ag(107 Bbb 0.0098 -0.213 -0.076 -0.071 -0.0013 1.0000 -0.0054 Bcc 0.0123 -0.266 -0.095 -0.089 1.0000 0.0013 -0.0004 Baa -0.0075 0.162 0.058 0.054 0.7683 -0.5935 -0.2400 3 Ag(107 Bbb 0.0029 -0.064 -0.023 -0.021 0.0627 -0.3034 0.9508 Bcc 0.0045 -0.098 -0.035 -0.033 0.6371 0.7455 0.1959 Baa -0.0085 0.185 0.066 0.062 0.8182 0.5273 -0.2292 4 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 0.1038 0.2567 0.9609 Bcc 0.0050 -0.109 -0.039 -0.036 -0.5655 0.8100 -0.1553 Baa -0.0074 0.160 0.057 0.053 1.0000 0.0002 -0.0013 5 Ag(107 Bbb -0.0064 0.140 0.050 0.047 0.0012 0.1421 0.9899 Bcc 0.0138 -0.300 -0.107 -0.100 -0.0003 0.9899 -0.1421 Baa -0.0085 0.185 0.066 0.062 0.8184 -0.5272 0.2285 6 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 -0.1021 0.2578 0.9608 Bcc 0.0050 -0.109 -0.039 -0.036 0.5654 0.8097 -0.1572 Baa -0.0075 0.162 0.058 0.054 0.7682 0.5939 0.2390 7 Ag(107 Bbb 0.0030 -0.064 -0.023 -0.021 -0.0682 -0.2953 0.9530 Bcc 0.0045 -0.098 -0.035 -0.033 -0.6365 0.7484 0.1864 Baa -0.0016 -0.061 -0.022 -0.020 -0.0004 -0.1092 0.9940 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 -0.0003 0.0004 Bcc 0.0014 0.054 0.019 0.018 0.0003 0.9940 0.1092 Baa -0.0022 -0.290 -0.104 -0.097 -0.0041 -0.1302 0.9915 9 C(13) Bbb -0.0015 -0.206 -0.074 -0.069 0.6125 0.7834 0.1054 Bcc 0.0037 0.496 0.177 0.166 0.7905 -0.6077 -0.0766 Baa -0.0010 -0.139 -0.050 -0.046 -0.0061 -0.1150 0.9933 10 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 -0.0692 0.9910 0.1143 Bcc 0.0015 0.196 0.070 0.066 0.9976 0.0681 0.0140 Baa -0.0005 -0.062 -0.022 -0.021 -0.0004 -0.0870 0.9962 11 C(13) Bbb 0.0000 0.004 0.001 0.001 -0.0004 0.9962 0.0870 Bcc 0.0004 0.058 0.021 0.019 1.0000 0.0004 0.0005 Baa -0.0010 -0.139 -0.050 -0.047 0.0052 -0.1150 0.9934 12 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 0.0691 0.9910 0.1144 Bcc 0.0015 0.196 0.070 0.066 0.9976 -0.0680 -0.0131 Baa -0.0022 -0.291 -0.104 -0.097 0.0033 -0.1304 0.9915 13 C(13) Bbb -0.0015 -0.206 -0.074 -0.069 -0.6125 0.7834 0.1050 Bcc 0.0037 0.497 0.177 0.166 0.7904 0.6077 0.0773 Baa -0.0003 -0.153 -0.054 -0.051 -0.0004 -0.0940 0.9956 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 -0.0001 0.9956 0.0940 Bcc 0.0005 0.252 0.090 0.084 1.0000 0.0001 0.0004 Baa -0.0022 -1.198 -0.427 -0.400 -0.0131 -0.1186 0.9929 15 H(1) Bbb -0.0007 -0.391 -0.140 -0.131 0.2335 0.9651 0.1183 Bcc 0.0030 1.589 0.567 0.530 0.9723 -0.2334 -0.0150 Baa -0.0004 -0.238 -0.085 -0.079 -0.0107 -0.1009 0.9948 16 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 -0.1864 0.9777 0.0971 Bcc 0.0007 0.389 0.139 0.130 0.9824 0.1844 0.0293 Baa -0.0004 -0.238 -0.085 -0.079 0.0098 -0.1009 0.9948 17 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.1862 0.9777 0.0973 Bcc 0.0007 0.389 0.139 0.130 0.9825 -0.1843 -0.0284 Baa -0.0022 -1.199 -0.428 -0.400 0.0122 -0.1186 0.9929 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 -0.2339 0.9651 0.1181 Bcc 0.0030 1.590 0.568 0.531 0.9722 0.2337 0.0160 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 16:57:41 2008, MaxMem= 1009254400 cpu: 7.1 (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 16:58:18 2008, MaxMem= 1009254400 cpu: 101.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 16:58:29 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 17:10:09 2008, MaxMem= 1009254400 cpu: 2753.8 (Enter /share/apps//g03/l716.exe) Dipole =-3.27693253D+00-1.19321490D-04-1.02628549D-03 Polarizability= 5.57620750D+02 2.90597247D-02 5.04145232D+02 -1.07721375D-01 2.55242116D+00 1.91882447D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001661 -0.000002168 0.000003991 2 47 0.000002248 0.000000368 -0.000002064 3 47 0.000000638 0.000000886 -0.000001478 4 47 -0.000003686 -0.000001322 0.000000968 5 47 0.000004108 0.000003728 0.000003966 6 47 -0.000001525 -0.000002119 -0.000002956 7 47 -0.000001427 -0.000001054 -0.000002377 8 7 -0.000001735 0.000002876 -0.000000945 9 6 -0.000000316 -0.000001756 0.000001445 10 6 0.000000820 0.000002936 -0.000001943 11 6 -0.000001485 -0.000001772 0.000000865 12 6 0.000000507 -0.000000033 0.000000664 13 6 0.000000913 -0.000000804 -0.000000734 14 1 0.000000062 0.000000296 -0.000000001 15 1 -0.000000286 0.000000446 0.000000048 16 1 0.000000212 -0.000000823 0.000000409 17 1 -0.000000277 0.000000104 -0.000000102 18 1 -0.000000431 0.000000211 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004108 RMS 0.000001744 Leave Link 716 at Wed Jul 16 17:10:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Leave Link 106 at Wed Jul 16 17:10:31 2008, MaxMem= 1009254400 cpu: 1.2 (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 1826.3914609115 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 17:10:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 17:10:59 2008, MaxMem= 1009254400 cpu: 24.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1825.8689151023 hartrees. Leave Link 303 at Wed Jul 16 17:11:10 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. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 17:11:21 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.87233367900 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.87233367900 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.097 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=4.59D-04 MaxDP=1.38D-02 OVMax= 6.31D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.87265337644 Delta-E= -0.000319697438 Rises=F Damp=T DIIS: error= 7.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.87265337644 IErMin= 2 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: -0.401D+00 0.140D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D+00 0.140D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=5.42D-03 DE=-3.20D-04 OVMax= 2.85D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.87329504936 Delta-E= -0.000641672924 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.87329504936 IErMin= 3 ErrMin= 3.97D-04 ErrMax= 3.97D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: -0.189D+00 0.602D+00 0.587D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.188D+00 0.599D+00 0.589D+00 Gap= 0.040 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.06D-03 DE=-6.42D-04 OVMax= 2.05D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.87332407697 Delta-E= -0.000029027607 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.87332407697 IErMin= 4 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.338D-01 0.138D+00 0.314D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.670D-01 0.933D+00 Coeff: -0.337D-01 0.138D+00 0.313D+00 0.583D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.01D-03 DE=-2.90D-05 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.87332865779 Delta-E= -0.000004580822 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.87332865779 IErMin= 5 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.138D-01-0.292D-02 0.108D+00 0.390D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: 0.138D-01-0.292D-02 0.107D+00 0.390D+00 0.492D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=5.20D-04 DE=-4.58D-06 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.87333105803 Delta-E= -0.000002400239 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.87333105803 IErMin= 6 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01-0.291D-01 0.119D-01 0.933D-01 0.259D+00 0.646D+00 Coeff: 0.190D-01-0.291D-01 0.119D-01 0.933D-01 0.259D+00 0.646D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=1.30D-04 DE=-2.40D-06 OVMax= 3.53D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.87333132100 Delta-E= -0.000000262972 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.87333132100 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-01-0.166D-01-0.365D-02 0.129D-01 0.948D-01 0.318D+00 Coeff-Com: 0.584D+00 Coeff: 0.100D-01-0.166D-01-0.365D-02 0.129D-01 0.948D-01 0.318D+00 Coeff: 0.584D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=3.92D-05 DE=-2.63D-07 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.87333133870 Delta-E= -0.000000017695 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.87333133870 IErMin= 8 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.116D-02-0.414D-02-0.112D-01-0.145D-01 0.525D-03 Coeff-Com: 0.265D+00 0.765D+00 Coeff: 0.445D-03-0.116D-02-0.414D-02-0.112D-01-0.145D-01 0.525D-03 Coeff: 0.265D+00 0.765D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=1.70D-05 DE=-1.77D-08 OVMax= 8.82D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.87333134342 Delta-E= -0.000000004727 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.87333134342 IErMin= 9 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 5.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.167D-02-0.832D-03-0.458D-02-0.166D-01-0.378D-01 Coeff-Com: -0.250D-02 0.246D+00 0.816D+00 Coeff: -0.109D-02 0.167D-02-0.832D-03-0.458D-02-0.166D-01-0.378D-01 Coeff: -0.250D-02 0.246D+00 0.816D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=7.68D-06 DE=-4.73D-09 OVMax= 3.63D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.87333134413 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.87333134413 IErMin=10 ErrMin= 4.70D-07 ErrMax= 4.70D-07 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03 0.113D-02 0.985D-04-0.972D-03-0.705D-02-0.211D-01 Coeff-Com: -0.385D-01 0.241D-01 0.455D+00 0.588D+00 Coeff: -0.697D-03 0.113D-02 0.985D-04-0.972D-03-0.705D-02-0.211D-01 Coeff: -0.385D-01 0.241D-01 0.455D+00 0.588D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=3.59D-06 DE=-7.08D-10 OVMax= 1.25D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.87333134430 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.87333134430 IErMin=11 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.224D-03 0.300D-03 0.859D-03 0.988D-03-0.169D-02 Coeff-Com: -0.236D-01-0.627D-01 0.273D-01 0.322D+00 0.737D+00 Coeff: -0.128D-03 0.224D-03 0.300D-03 0.859D-03 0.988D-03-0.169D-02 Coeff: -0.236D-01-0.627D-01 0.273D-01 0.322D+00 0.737D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=2.05D-06 DE=-1.71D-10 OVMax= 7.87D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.87333134433 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.87333134433 IErMin=12 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-05-0.439D-05 0.816D-04 0.318D-03 0.945D-03 0.104D-02 Coeff-Com: -0.427D-02-0.218D-01-0.385D-01 0.681D-01 0.249D+00 0.745D+00 Coeff: 0.175D-05-0.439D-05 0.816D-04 0.318D-03 0.945D-03 0.104D-02 Coeff: -0.427D-02-0.218D-01-0.385D-01 0.681D-01 0.249D+00 0.745D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=5.27D-07 DE=-2.96D-11 OVMax= 1.94D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.87333134434 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.87333134434 IErMin=13 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.368D-04-0.416D-05 0.373D-04 0.310D-03 0.820D-03 Coeff-Com: 0.157D-02-0.754D-03-0.206D-01-0.187D-01-0.220D-02 0.342D+00 Coeff-Com: 0.698D+00 Coeff: 0.209D-04-0.368D-04-0.416D-05 0.373D-04 0.310D-03 0.820D-03 Coeff: 0.157D-02-0.754D-03-0.206D-01-0.187D-01-0.220D-02 0.342D+00 Coeff: 0.698D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.06D-09 MaxDP=1.90D-07 DE=-9.55D-12 OVMax= 6.31D-07 SCF Done: E(UB+HF-LYP) = -1268.87333134 A.U. after 13 cycles Convg = 0.6057D-08 -V/T = 3.0316 S**2 = 0.7573 KE= 6.245560213405D+02 PE=-6.421785426396D+03 EE= 2.702487158609D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, after 0.7500 Leave Link 502 at Wed Jul 16 17:14:54 2008, MaxMem= 1009254400 cpu: 805.9 (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 0.12738627D+02 **** Warning!!: The smallest alpha delta epsilon is 0.40514693D-01 **** Warning!!: The largest beta MO coefficient is 0.10453445D+02 **** Warning!!: The smallest beta delta epsilon is 0.95518611D-01 Leave Link 801 at Wed Jul 16 17:15:05 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 17:15:27 2008, MaxMem= 1009254400 cpu: 45.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 17:15:39 2008, MaxMem= 1009254400 cpu: 2.4 (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 17:27:14 2008, MaxMem= 1009254400 cpu: 2732.1 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. 1 vectors were produced by pass 22. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 60 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.562337D+03 2 -0.234387D-01 0.506160D+03 3 -0.524545D-01 0.560145D+00 0.192635D+03 Isotropic polarizability for W= 0.000000 420.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 17:36:57 2008, MaxMem= 1009254400 cpu: 2283.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38016 -10.25724 -10.25723 -10.23752 -10.22895 Alpha occ. eigenvalues -- -10.22893 -3.60573 -3.59354 -3.59339 -3.58985 Alpha occ. eigenvalues -- -3.58983 -3.58792 -3.58789 -2.24589 -2.24560 Alpha occ. eigenvalues -- -2.24045 -2.23373 -2.23327 -2.23322 -2.23190 Alpha occ. eigenvalues -- -2.23067 -2.22999 -2.22950 -2.22904 -2.22870 Alpha occ. eigenvalues -- -2.22837 -2.22738 -2.22718 -2.22642 -2.22633 Alpha occ. eigenvalues -- -2.22621 -2.22619 -2.22406 -2.22406 -0.97910 Alpha occ. eigenvalues -- -0.82950 -0.79168 -0.65912 -0.65307 -0.55486 Alpha occ. eigenvalues -- -0.50798 -0.49383 -0.45899 -0.43683 -0.42543 Alpha occ. eigenvalues -- -0.39130 -0.37059 -0.36970 -0.36353 -0.34880 Alpha occ. eigenvalues -- -0.34745 -0.34669 -0.34547 -0.34390 -0.34016 Alpha occ. eigenvalues -- -0.33351 -0.33281 -0.33126 -0.33054 -0.32982 Alpha occ. eigenvalues -- -0.32773 -0.32705 -0.32376 -0.31845 -0.31744 Alpha occ. eigenvalues -- -0.31027 -0.30990 -0.30877 -0.30807 -0.30741 Alpha occ. eigenvalues -- -0.30574 -0.30548 -0.30483 -0.30374 -0.30176 Alpha occ. eigenvalues -- -0.30157 -0.29961 -0.29949 -0.29812 -0.29184 Alpha occ. eigenvalues -- -0.29168 -0.29051 -0.28962 -0.27107 -0.25985 Alpha occ. eigenvalues -- -0.20091 -0.19700 -0.12975 Alpha virt. eigenvalues -- -0.08924 -0.06989 -0.05979 -0.04660 -0.04048 Alpha virt. eigenvalues -- -0.03235 -0.02174 -0.01366 -0.00458 -0.00414 Alpha virt. eigenvalues -- 0.00209 0.02840 0.03290 0.03719 0.03839 Alpha virt. eigenvalues -- 0.04012 0.04791 0.05090 0.05107 0.05504 Alpha virt. eigenvalues -- 0.05980 0.07108 0.07421 0.08371 0.08636 Alpha virt. eigenvalues -- 0.08987 0.09708 0.09767 0.09917 0.10673 Alpha virt. eigenvalues -- 0.10879 0.11324 0.11968 0.12426 0.13005 Alpha virt. eigenvalues -- 0.13841 0.14177 0.14429 0.15450 0.15664 Alpha virt. eigenvalues -- 0.15936 0.17455 0.17828 0.19328 0.19444 Alpha virt. eigenvalues -- 0.21688 0.22397 0.23440 0.23736 0.24623 Alpha virt. eigenvalues -- 0.25260 0.26927 0.29279 0.29319 0.30136 Alpha virt. eigenvalues -- 0.30935 0.33867 0.34011 0.36331 0.36368 Alpha virt. eigenvalues -- 0.37176 0.38010 0.40084 0.40392 0.41169 Alpha virt. eigenvalues -- 0.42653 0.43448 0.44893 0.45529 0.48884 Alpha virt. eigenvalues -- 0.49471 0.49610 0.50027 0.53994 0.54569 Alpha virt. eigenvalues -- 0.56255 0.56672 0.58960 0.59064 0.60414 Alpha virt. eigenvalues -- 0.61679 0.61771 0.63146 0.63840 0.66232 Alpha virt. eigenvalues -- 0.67824 0.68911 0.69955 0.69999 0.71128 Alpha virt. eigenvalues -- 0.73134 0.73783 0.74713 0.77895 0.78080 Alpha virt. eigenvalues -- 0.79688 0.81716 0.82263 0.83699 0.84228 Alpha virt. eigenvalues -- 0.84823 0.86425 0.86659 0.88857 0.89896 Alpha virt. eigenvalues -- 0.90003 0.90720 0.95891 0.99190 0.99510 Alpha virt. eigenvalues -- 1.04596 1.06985 1.08151 1.08754 1.11695 Alpha virt. eigenvalues -- 1.11718 1.14530 1.16140 1.19691 1.20052 Alpha virt. eigenvalues -- 1.22133 1.39807 1.44767 1.53461 1.60106 Alpha virt. eigenvalues -- 1.66524 1.74970 1.81354 2.08014 2.87351 Beta occ. eigenvalues -- -14.38018 -10.25718 -10.25716 -10.23751 -10.22894 Beta occ. eigenvalues -- -10.22892 -3.60460 -3.59363 -3.59343 -3.58952 Beta occ. eigenvalues -- -3.58950 -3.58758 -3.58755 -2.24431 -2.24402 Beta occ. eigenvalues -- -2.24006 -2.23386 -2.23314 -2.23310 -2.23199 Beta occ. eigenvalues -- -2.23076 -2.23012 -2.22936 -2.22891 -2.22857 Beta occ. eigenvalues -- -2.22821 -2.22720 -2.22700 -2.22624 -2.22615 Beta occ. eigenvalues -- -2.22596 -2.22595 -2.22382 -2.22381 -0.97909 Beta occ. eigenvalues -- -0.82949 -0.79160 -0.65905 -0.65300 -0.55476 Beta occ. eigenvalues -- -0.50793 -0.49376 -0.45889 -0.43682 -0.42543 Beta occ. eigenvalues -- -0.39125 -0.37054 -0.36777 -0.36300 -0.34805 Beta occ. eigenvalues -- -0.34699 -0.34522 -0.34506 -0.34336 -0.33888 Beta occ. eigenvalues -- -0.33230 -0.33189 -0.32995 -0.32970 -0.32951 Beta occ. eigenvalues -- -0.32662 -0.32637 -0.32268 -0.31809 -0.31671 Beta occ. eigenvalues -- -0.30950 -0.30949 -0.30786 -0.30755 -0.30663 Beta occ. eigenvalues -- -0.30507 -0.30436 -0.30381 -0.30261 -0.30100 Beta occ. eigenvalues -- -0.30085 -0.29936 -0.29902 -0.29757 -0.29113 Beta occ. eigenvalues -- -0.29094 -0.28957 -0.28821 -0.26984 -0.25771 Beta occ. eigenvalues -- -0.19382 -0.18937 Beta virt. eigenvalues -- -0.09386 -0.08704 -0.06538 -0.05972 -0.04504 Beta virt. eigenvalues -- -0.04046 -0.02440 -0.01368 -0.01115 -0.00235 Beta virt. eigenvalues -- -0.00212 0.00338 0.03120 0.03588 0.03684 Beta virt. eigenvalues -- 0.03928 0.04022 0.04777 0.05235 0.05342 Beta virt. eigenvalues -- 0.05724 0.06145 0.07206 0.07518 0.08459 Beta virt. eigenvalues -- 0.08706 0.09006 0.09759 0.09771 0.09973 Beta virt. eigenvalues -- 0.10828 0.10927 0.11334 0.12166 0.12562 Beta virt. eigenvalues -- 0.13345 0.13887 0.14468 0.14476 0.15502 Beta virt. eigenvalues -- 0.15681 0.15988 0.17720 0.17928 0.19382 Beta virt. eigenvalues -- 0.19743 0.21783 0.22508 0.23552 0.24130 Beta virt. eigenvalues -- 0.24770 0.25375 0.27088 0.29335 0.29429 Beta virt. eigenvalues -- 0.30441 0.31009 0.34006 0.34022 0.36329 Beta virt. eigenvalues -- 0.36431 0.37212 0.38003 0.40128 0.40383 Beta virt. eigenvalues -- 0.41154 0.42667 0.43448 0.45027 0.45539 Beta virt. eigenvalues -- 0.48997 0.49784 0.49799 0.50075 0.54357 Beta virt. eigenvalues -- 0.54853 0.56277 0.56798 0.59155 0.59321 Beta virt. eigenvalues -- 0.60569 0.61846 0.61892 0.63335 0.63879 Beta virt. eigenvalues -- 0.66574 0.67989 0.69017 0.70124 0.70144 Beta virt. eigenvalues -- 0.71379 0.73323 0.74048 0.74886 0.78149 Beta virt. eigenvalues -- 0.78162 0.79868 0.81890 0.82442 0.83824 Beta virt. eigenvalues -- 0.84536 0.85024 0.86750 0.86782 0.89004 Beta virt. eigenvalues -- 0.89953 0.90079 0.90850 0.96066 0.99548 Beta virt. eigenvalues -- 0.99702 1.04597 1.07245 1.08157 1.08801 Beta virt. eigenvalues -- 1.11771 1.11789 1.14509 1.16320 1.19746 Beta virt. eigenvalues -- 1.20047 1.22167 1.39778 1.44787 1.53601 Beta virt. eigenvalues -- 1.60285 1.66567 1.75038 1.81414 2.08164 Beta virt. eigenvalues -- 2.87375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.465327 0.056486 0.105978 0.020259 0.004533 0.020265 2 Ag 0.056486 18.449306 0.078815 0.070105 0.066869 0.070112 3 Ag 0.105978 0.078815 18.807184 0.113223 0.017310 0.002243 4 Ag 0.020259 0.070105 0.113223 18.783909 0.134539 -0.010907 5 Ag 0.004533 0.066869 0.017310 0.134539 18.631360 0.134484 6 Ag 0.020265 0.070112 0.002243 -0.010907 0.134484 18.783896 7 Ag 0.106017 0.078798 -0.008020 0.002243 0.017313 0.113234 8 N 0.089390 0.015749 -0.013119 -0.001104 0.000209 -0.001105 9 C -0.014887 -0.001807 -0.007071 -0.000190 -0.000012 0.000708 10 C 0.001237 0.001678 -0.000423 -0.000010 0.000007 -0.000115 11 C -0.005458 -0.000544 0.001054 0.000021 -0.000001 0.000021 12 C 0.001235 0.001679 -0.001903 -0.000115 0.000007 -0.000010 13 C -0.014888 -0.001802 0.010425 0.000708 -0.000012 -0.000190 14 H 0.000952 0.000081 -0.000177 -0.000001 0.000000 -0.000001 15 H 0.005085 -0.004445 0.001629 -0.000054 -0.000018 0.000818 16 H 0.001782 -0.000178 0.000324 0.000003 -0.000001 -0.000005 17 H 0.001781 -0.000178 -0.000552 -0.000005 -0.000001 0.000003 18 H 0.005089 -0.004448 0.006825 0.000818 -0.000018 -0.000054 7 8 9 10 11 12 1 Ag 0.106017 0.089390 -0.014887 0.001237 -0.005458 0.001235 2 Ag 0.078798 0.015749 -0.001807 0.001678 -0.000544 0.001679 3 Ag -0.008020 -0.013119 -0.007071 -0.000423 0.001054 -0.001903 4 Ag 0.002243 -0.001104 -0.000190 -0.000010 0.000021 -0.000115 5 Ag 0.017313 0.000209 -0.000012 0.000007 -0.000001 0.000007 6 Ag 0.113234 -0.001105 0.000708 -0.000115 0.000021 -0.000010 7 Ag 18.807083 -0.013123 0.010438 -0.001904 0.001055 -0.000422 8 N -0.013123 6.396152 0.438860 -0.045745 -0.033550 -0.045746 9 C 0.010438 0.438860 5.262011 0.457958 -0.069834 -0.023561 10 C -0.001904 -0.045745 0.457958 5.068240 0.522487 -0.054771 11 C 0.001055 -0.033550 -0.069834 0.522487 4.991744 0.522491 12 C -0.000422 -0.045746 -0.023561 -0.054771 0.522491 5.068238 13 C -0.007073 0.438852 -0.192423 -0.023563 -0.069834 0.457957 14 H -0.000177 -0.000135 0.004026 -0.024541 0.326362 -0.024541 15 H 0.006822 -0.025637 0.327286 -0.043268 0.004780 -0.000979 16 H -0.000553 0.003453 -0.018397 0.317861 -0.017819 0.004126 17 H 0.000324 0.003453 0.000677 0.004126 -0.017819 0.317861 18 H 0.001631 -0.025637 0.005835 -0.000979 0.004780 -0.043267 13 14 15 16 17 18 1 Ag -0.014888 0.000952 0.005085 0.001782 0.001781 0.005089 2 Ag -0.001802 0.000081 -0.004445 -0.000178 -0.000178 -0.004448 3 Ag 0.010425 -0.000177 0.001629 0.000324 -0.000552 0.006825 4 Ag 0.000708 -0.000001 -0.000054 0.000003 -0.000005 0.000818 5 Ag -0.000012 0.000000 -0.000018 -0.000001 -0.000001 -0.000018 6 Ag -0.000190 -0.000001 0.000818 -0.000005 0.000003 -0.000054 7 Ag -0.007073 -0.000177 0.006822 -0.000553 0.000324 0.001631 8 N 0.438852 -0.000135 -0.025637 0.003453 0.003453 -0.025637 9 C -0.192423 0.004026 0.327286 -0.018397 0.000677 0.005835 10 C -0.023563 -0.024541 -0.043268 0.317861 0.004126 -0.000979 11 C -0.069834 0.326362 0.004780 -0.017819 -0.017819 0.004780 12 C 0.457957 -0.024541 -0.000979 0.004126 0.317861 -0.043267 13 C 5.262021 0.004027 0.005835 0.000677 -0.018397 0.327283 14 H 0.004027 0.462534 -0.000064 -0.001689 -0.001689 -0.000064 15 H 0.005835 -0.000064 0.472602 0.001365 0.000002 -0.000103 16 H 0.000677 -0.001689 0.001365 0.462905 -0.000081 0.000002 17 H -0.018397 -0.001689 0.000002 -0.000081 0.462905 0.001366 18 H 0.327283 -0.000064 -0.000103 0.000002 0.001366 0.472597 Mulliken atomic charges: 1 1 Ag 0.149815 2 Ag 0.123722 3 Ag -0.113745 4 Ag -0.113441 5 Ag -0.006569 6 Ag -0.113398 7 Ag -0.113684 8 N -0.181218 9 C -0.179617 10 C -0.178276 11 C -0.159936 12 C -0.178279 13 C -0.179602 14 H 0.255096 15 H 0.248342 16 H 0.246225 17 H 0.246225 18 H 0.248344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.149815 2 Ag 0.123722 3 Ag -0.113745 4 Ag -0.113441 5 Ag -0.006569 6 Ag -0.113398 7 Ag -0.113684 8 N -0.181218 9 C 0.068725 10 C 0.067948 11 C 0.095160 12 C 0.067945 13 C 0.068741 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 -0.008854 -0.010848 0.011815 0.000431 0.001202 0.000436 2 Ag -0.010848 0.011976 -0.007780 -0.007298 -0.008893 -0.007296 3 Ag 0.011815 -0.007780 0.298500 -0.016085 0.000068 -0.002015 4 Ag 0.000431 -0.007298 -0.016085 0.280669 0.021898 -0.020722 5 Ag 0.001202 -0.008893 0.000068 0.021898 -0.038009 0.021860 6 Ag 0.000436 -0.007296 -0.002015 -0.020722 0.021860 0.280764 7 Ag 0.011833 -0.007764 -0.023889 -0.002013 0.000067 -0.016062 8 N 0.002582 0.000243 0.000321 0.000089 -0.000022 0.000089 9 C -0.001216 0.000077 0.001272 0.000077 -0.000007 -0.000230 10 C 0.000055 0.000010 -0.000216 -0.000009 0.000000 0.000019 11 C -0.000009 0.000003 -0.000024 0.000000 0.000000 0.000000 12 C 0.000055 0.000010 0.000445 0.000019 0.000000 -0.000009 13 C -0.001216 0.000077 -0.006059 -0.000230 -0.000007 0.000077 14 H 0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.000182 0.000027 -0.000279 -0.000021 0.000005 0.000068 16 H -0.000022 -0.000001 -0.000011 0.000000 0.000000 0.000002 17 H -0.000022 -0.000001 0.000062 0.000002 0.000000 0.000000 18 H 0.000181 0.000027 0.002412 0.000068 0.000005 -0.000021 7 8 9 10 11 12 1 Ag 0.011833 0.002582 -0.001216 0.000055 -0.000009 0.000055 2 Ag -0.007764 0.000243 0.000077 0.000010 0.000003 0.000010 3 Ag -0.023889 0.000321 0.001272 -0.000216 -0.000024 0.000445 4 Ag -0.002013 0.000089 0.000077 -0.000009 0.000000 0.000019 5 Ag 0.000067 -0.000022 -0.000007 0.000000 0.000000 0.000000 6 Ag -0.016062 0.000089 -0.000230 0.000019 0.000000 -0.000009 7 Ag 0.298312 0.000320 -0.006053 0.000445 -0.000024 -0.000216 8 N 0.000320 -0.001047 -0.001661 0.000228 -0.000001 0.000228 9 C -0.006053 -0.001661 0.011316 -0.001524 0.000144 0.000012 10 C 0.000445 0.000228 -0.001524 0.000945 -0.000066 -0.000161 11 C -0.000024 -0.000001 0.000144 -0.000066 0.000270 -0.000066 12 C -0.000216 0.000228 0.000012 -0.000161 -0.000066 0.000945 13 C 0.001272 -0.001662 -0.000003 0.000012 0.000144 -0.001524 14 H 0.000000 0.000000 -0.000005 0.000002 0.000006 0.000002 15 H 0.002409 0.000388 -0.002108 0.000131 -0.000024 -0.000029 16 H 0.000062 0.000006 -0.000144 0.000078 -0.000024 -0.000011 17 H -0.000011 0.000006 -0.000009 -0.000011 -0.000024 0.000078 18 H -0.000279 0.000388 0.000028 -0.000029 -0.000024 0.000131 13 14 15 16 17 18 1 Ag -0.001216 0.000004 0.000182 -0.000022 -0.000022 0.000181 2 Ag 0.000077 -0.000001 0.000027 -0.000001 -0.000001 0.000027 3 Ag -0.006059 0.000000 -0.000279 -0.000011 0.000062 0.002412 4 Ag -0.000230 0.000000 -0.000021 0.000000 0.000002 0.000068 5 Ag -0.000007 0.000000 0.000005 0.000000 0.000000 0.000005 6 Ag 0.000077 0.000000 0.000068 0.000002 0.000000 -0.000021 7 Ag 0.001272 0.000000 0.002409 0.000062 -0.000011 -0.000279 8 N -0.001662 0.000000 0.000388 0.000006 0.000006 0.000388 9 C -0.000003 -0.000005 -0.002108 -0.000144 -0.000009 0.000028 10 C 0.000012 0.000002 0.000131 0.000078 -0.000011 -0.000029 11 C 0.000144 0.000006 -0.000024 -0.000024 -0.000024 -0.000024 12 C -0.001524 0.000002 -0.000029 -0.000011 0.000078 0.000131 13 C 0.011325 -0.000005 0.000028 -0.000009 -0.000144 -0.002110 14 H -0.000005 -0.000020 0.000000 0.000001 0.000001 0.000000 15 H 0.000028 0.000000 -0.000118 0.000027 0.000000 -0.000004 16 H -0.000009 0.000001 0.000027 0.000059 0.000000 0.000000 17 H -0.000144 0.000001 0.000000 0.000000 0.000059 0.000027 18 H -0.002110 0.000000 -0.000004 0.000000 0.000027 -0.000118 Mulliken atomic spin densities: 1 1 Ag 0.006590 2 Ag -0.037434 3 Ag 0.258538 4 Ag 0.256875 5 Ag -0.001833 6 Ag 0.256960 7 Ag 0.258410 8 N 0.000494 9 C -0.000033 10 C -0.000091 11 C 0.000280 12 C -0.000091 13 C -0.000033 14 H -0.000016 15 H 0.000682 16 H 0.000011 17 H 0.000011 18 H 0.000682 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.407095 2 Ag 0.235104 3 Ag -0.144556 4 Ag -0.141322 5 Ag -0.006742 6 Ag -0.141416 7 Ag -0.144471 8 N -0.481975 9 C 0.093525 10 C -0.113119 11 C 0.081371 12 C -0.113124 13 C 0.093508 14 H 0.061073 15 H 0.098932 16 H 0.058587 17 H 0.058590 18 H 0.098943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.407095 2 Ag 0.235104 3 Ag -0.144556 4 Ag -0.141322 5 Ag -0.006742 6 Ag -0.141416 7 Ag -0.144471 8 N -0.481975 9 C 0.192457 10 C -0.054532 11 C 0.142443 12 C -0.054534 13 C 0.192451 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): = 9372.3756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0167 Y= -0.0002 Z= -0.0024 Tot= 11.0167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.1189 YY= -168.9425 ZZ= -180.3210 XY= 0.0020 XZ= 0.0187 YZ= 1.4281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.3419 YY= -13.4817 ZZ= -24.8602 XY= 0.0020 XZ= 0.0187 YZ= 1.4281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -221.7988 YYY= -0.0012 ZZZ= 0.0728 XYY= 44.4977 XXY= 0.0063 XXZ= -0.1258 XZZ= 109.4970 YZZ= -0.0011 YYZ= 0.0146 XYZ= -6.7774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7315.6798 YYYY= -3245.1875 ZZZZ= -253.5479 XXXY= 0.0048 XXXZ= 0.7641 YYYX= -0.0126 YYYZ= 0.5618 ZZZX= -0.4449 ZZZY= -8.1173 XXYY= -2174.8385 XXZZ= -1996.6734 YYZZ= -609.8830 XXYZ= 52.3286 YYXZ= -0.0500 ZZXY= 0.0098 N-N= 1.825868915102D+03 E-N=-6.421785433669D+03 KE= 6.245560213405D+02 Exact polarizability: 562.337 -0.023 506.160 -0.052 0.560 192.635 Approx polarizability:1020.456 -0.0641177.427 -0.173 3.629 345.635 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 -0.00389 -0.00139 -0.00130 4 Ag(107 0.00002 -0.00383 -0.00137 -0.00128 5 Ag(107 0.00000 0.00072 0.00026 0.00024 6 Ag(107 0.00002 -0.00384 -0.00137 -0.00128 7 Ag(107 0.00002 -0.00388 -0.00139 -0.00130 8 N(14) -0.00122 -0.39276 -0.14015 -0.13101 9 C(13) 0.00335 3.76555 1.34364 1.25605 10 C(13) 0.00039 0.43963 0.15687 0.14665 11 C(13) 0.00006 0.06404 0.02285 0.02136 12 C(13) 0.00039 0.43992 0.15697 0.14674 13 C(13) 0.00335 3.76947 1.34504 1.25736 14 H(1) 0.00000 -0.01267 -0.00452 -0.00423 15 H(1) 0.00007 0.31656 0.11296 0.10559 16 H(1) 0.00000 -0.00038 -0.00014 -0.00013 17 H(1) 0.00000 -0.00039 -0.00014 -0.00013 18 H(1) 0.00007 0.31643 0.11291 0.10555 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006859 0.012194 -0.005335 2 Atom 0.012218 0.009790 -0.022008 3 Atom -0.002991 0.000512 0.002480 4 Atom -0.003906 0.001003 0.002903 5 Atom -0.007916 0.013703 -0.005787 6 Atom -0.003912 0.001002 0.002910 7 Atom -0.002992 0.000513 0.002480 8 Atom 0.000000 0.001367 -0.001366 9 Atom 0.001759 0.000214 -0.001973 10 Atom 0.001369 -0.000413 -0.000956 11 Atom 0.000437 0.000001 -0.000438 12 Atom 0.001370 -0.000413 -0.000957 13 Atom 0.001760 0.000213 -0.001974 14 Atom 0.000459 -0.000185 -0.000275 15 Atom 0.002652 -0.000562 -0.002090 16 Atom 0.000670 -0.000244 -0.000426 17 Atom 0.000671 -0.000244 -0.000426 18 Atom 0.002654 -0.000562 -0.002091 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.000002 0.002410 2 Atom 0.000003 -0.000014 -0.000088 3 Atom 0.005441 0.002209 -0.001244 4 Atom -0.005826 0.002316 0.001277 5 Atom -0.000007 0.000003 -0.002892 6 Atom 0.005824 -0.002311 0.001271 7 Atom -0.005442 -0.002191 -0.001250 8 Atom 0.000000 0.000001 0.000302 9 Atom -0.002249 -0.000261 0.000261 10 Atom 0.000095 0.000020 0.000064 11 Atom 0.000000 0.000000 0.000050 12 Atom -0.000095 -0.000018 0.000064 13 Atom 0.002252 0.000265 0.000264 14 Atom 0.000000 0.000000 0.000009 15 Atom -0.000706 -0.000021 0.000177 16 Atom 0.000179 0.000030 0.000020 17 Atom -0.000179 -0.000029 0.000020 18 Atom 0.000708 0.000025 0.000178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0069 0.149 0.053 0.050 1.0000 0.0005 -0.0020 1 Ag(107 Bbb -0.0057 0.123 0.044 0.041 0.0021 -0.1338 0.9910 Bcc 0.0125 -0.272 -0.097 -0.091 -0.0002 0.9910 0.1338 Baa -0.0220 0.478 0.170 0.159 0.0004 0.0028 1.0000 2 Ag(107 Bbb 0.0098 -0.212 -0.076 -0.071 -0.0014 1.0000 -0.0028 Bcc 0.0122 -0.265 -0.095 -0.088 1.0000 0.0014 -0.0004 Baa -0.0076 0.165 0.059 0.055 0.7875 -0.5664 -0.2429 3 Ag(107 Bbb 0.0031 -0.066 -0.024 -0.022 0.0771 -0.3004 0.9507 Bcc 0.0045 -0.098 -0.035 -0.033 0.6115 0.7674 0.1929 Baa -0.0084 0.182 0.065 0.061 0.8134 0.5355 -0.2274 4 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 0.1043 0.2503 0.9625 Bcc 0.0049 -0.106 -0.038 -0.035 -0.5723 0.8066 -0.1478 Baa -0.0079 0.172 0.061 0.057 1.0000 0.0002 -0.0009 5 Ag(107 Bbb -0.0062 0.135 0.048 0.045 0.0009 0.1438 0.9896 Bcc 0.0141 -0.306 -0.109 -0.102 -0.0003 0.9896 -0.1438 Baa -0.0084 0.182 0.065 0.061 0.8137 -0.5353 0.2266 6 Ag(107 Bbb 0.0035 -0.076 -0.027 -0.025 -0.1026 0.2515 0.9624 Bcc 0.0049 -0.106 -0.038 -0.035 0.5722 0.8063 -0.1497 Baa -0.0076 0.165 0.059 0.055 0.7875 0.5668 0.2419 7 Ag(107 Bbb 0.0031 -0.066 -0.024 -0.022 -0.0825 -0.2920 0.9529 Bcc 0.0045 -0.098 -0.035 -0.033 -0.6107 0.7704 0.1832 Baa -0.0014 -0.054 -0.019 -0.018 -0.0004 -0.1085 0.9941 8 N(14) Bbb 0.0000 0.000 0.000 0.000 1.0000 -0.0002 0.0004 Bcc 0.0014 0.054 0.019 0.018 0.0002 0.9941 0.1085 Baa -0.0020 -0.269 -0.096 -0.090 -0.0025 -0.1194 0.9928 9 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.5843 0.8056 0.0984 Bcc 0.0034 0.455 0.162 0.152 0.8115 -0.5803 -0.0678 Baa -0.0010 -0.129 -0.046 -0.043 -0.0040 -0.1150 0.9934 10 C(13) Bbb -0.0004 -0.055 -0.020 -0.018 -0.0540 0.9919 0.1147 Bcc 0.0014 0.184 0.066 0.062 0.9985 0.0532 0.0102 Baa -0.0004 -0.060 -0.021 -0.020 -0.0004 -0.1113 0.9938 11 C(13) Bbb 0.0000 0.001 0.000 0.000 -0.0004 0.9938 0.1113 Bcc 0.0004 0.059 0.021 0.020 1.0000 0.0004 0.0005 Baa -0.0010 -0.129 -0.046 -0.043 0.0031 -0.1150 0.9934 12 C(13) Bbb -0.0004 -0.055 -0.020 -0.018 0.0539 0.9919 0.1147 Bcc 0.0014 0.185 0.066 0.062 0.9985 -0.0532 -0.0092 Baa -0.0020 -0.269 -0.096 -0.090 0.0017 -0.1196 0.9928 13 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.5844 0.8055 0.0981 Bcc 0.0034 0.455 0.162 0.152 0.8115 0.5803 0.0686 Baa -0.0003 -0.147 -0.052 -0.049 -0.0004 -0.0966 0.9953 14 H(1) Bbb -0.0002 -0.098 -0.035 -0.033 -0.0001 0.9953 0.0966 Bcc 0.0005 0.245 0.087 0.082 1.0000 0.0001 0.0004 Baa -0.0021 -1.126 -0.402 -0.376 -0.0134 -0.1196 0.9927 15 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.2060 0.9712 0.1198 Bcc 0.0028 1.495 0.533 0.499 0.9785 -0.2061 -0.0116 Baa -0.0004 -0.229 -0.082 -0.076 -0.0112 -0.0987 0.9951 16 H(1) Bbb -0.0003 -0.148 -0.053 -0.049 -0.1879 0.9776 0.0949 Bcc 0.0007 0.376 0.134 0.126 0.9821 0.1860 0.0295 Baa -0.0004 -0.229 -0.082 -0.076 0.0103 -0.0987 0.9951 17 H(1) Bbb -0.0003 -0.148 -0.053 -0.049 0.1878 0.9776 0.0950 Bcc 0.0007 0.376 0.134 0.126 0.9822 -0.1859 -0.0286 Baa -0.0021 -1.127 -0.402 -0.376 0.0125 -0.1196 0.9927 18 H(1) Bbb -0.0007 -0.369 -0.132 -0.123 -0.2064 0.9711 0.1196 Bcc 0.0028 1.496 0.534 0.499 0.9784 0.2064 0.0125 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 17:37:09 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-4.33428792D+00-7.66644257D-05-9.27594136D-04 Polarizability= 5.62337206D+02-2.34386898D-02 5.06160264D+02 -5.24544909D-02 5.60144695D-01 1.92634650D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.001923943 0.000000203 -0.000003658 2 47 -0.000809345 0.000001867 -0.000000724 3 47 0.000435159 0.000115990 -0.000004114 4 47 0.000163129 -0.000040875 0.000014220 5 47 0.000325496 0.000005896 0.000000265 6 47 0.000159515 0.000034349 -0.000013793 7 47 0.000434137 -0.000116877 0.000004485 8 7 0.002049725 0.000000385 0.000004112 9 6 -0.000383566 -0.000491265 -0.000060368 10 6 0.000514845 -0.000236988 -0.000028481 11 6 -0.000434238 -0.000002193 -0.000000668 12 6 0.000517728 0.000239857 0.000030137 13 6 -0.000385862 0.000490097 0.000057652 14 1 0.000180889 0.000000209 0.000000402 15 1 -0.000360077 -0.000103559 -0.000019106 16 1 -0.000061513 0.000163818 0.000020775 17 1 -0.000062097 -0.000164349 -0.000021062 18 1 -0.000359983 0.000103435 0.000019928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049725 RMS 0.000453839 Leave Link 716 at Wed Jul 16 17:37:20 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Wed Jul 16 17:37:31 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3914609115 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 17:37:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 17:37:59 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.9140067206 hartrees. Leave Link 303 at Wed Jul 16 17:38:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 17:38:21 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.85994866891 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.85994866891 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-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= 6.33D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86026895174 Delta-E= -0.000320282833 Rises=F Damp=T DIIS: error= 7.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86026895174 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: -0.422D+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=6.61D-03 DE=-3.20D-04 OVMax= 2.74D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.86090724512 Delta-E= -0.000638293375 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86090724512 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 0.584D+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= -1268.86093614331 Delta-E= -0.000028898192 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86093614331 IErMin= 4 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.382D-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= -1268.86094067499 Delta-E= -0.000004531675 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86094067499 IErMin= 5 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.129D-01-0.125D-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-01-0.124D-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= -1268.86094303447 Delta-E= -0.000002359488 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86094303447 IErMin= 6 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.280D-01 0.109D-01 0.911D-01 0.258D+00 0.650D+00 Coeff: 0.185D-01-0.280D-01 0.109D-01 0.911D-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= -1268.86094328655 Delta-E= -0.000000252077 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86094328655 IErMin= 7 ErrMin= 9.88D-06 ErrMax= 9.88D-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= -1268.86094330326 Delta-E= -0.000000016706 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86094330326 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: 0.211D-03-0.804D-03-0.413D-02-0.118D-01-0.165D-01-0.622D-02 Coeff-Com: 0.266D+00 0.774D+00 Coeff: 0.211D-03-0.804D-03-0.413D-02-0.118D-01-0.165D-01-0.622D-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=6.92D-07 MaxDP=1.94D-05 DE=-1.67D-08 OVMax= 8.96D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.86094330804 Delta-E= -0.000000004781 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86094330804 IErMin= 9 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 6.38D-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: 0.534D-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: 0.534D-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=8.45D-06 DE=-4.78D-09 OVMax= 3.59D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.86094330871 Delta-E= -0.000000000667 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86094330871 IErMin=10 ErrMin= 4.70D-07 ErrMax= 4.70D-07 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 6.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.109D-02 0.157D-03-0.902D-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-03-0.902D-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=-6.67D-10 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86094330889 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86094330889 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-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 0.707D-03-0.212D-02 Coeff-Com: -0.225D-01-0.563D-01 0.324D-01 0.302D+00 0.745D+00 Coeff: -0.126D-03 0.218D-03 0.273D-03 0.752D-03 0.707D-03-0.212D-02 Coeff: -0.225D-01-0.563D-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=5.55D-08 MaxDP=2.05D-06 DE=-1.82D-10 OVMax= 7.13D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.86094330890 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86094330890 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-06 0.402D-06 0.905D-04 0.360D-03 0.990D-03 0.109D-02 Coeff-Com: -0.514D-02-0.242D-01-0.339D-01 0.696D-01 0.301D+00 0.690D+00 Coeff: -0.779D-06 0.402D-06 0.905D-04 0.360D-03 0.990D-03 0.109D-02 Coeff: -0.514D-02-0.242D-01-0.339D-01 0.696D-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=4.57D-07 DE=-1.46D-11 OVMax= 1.55D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.86094330891 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86094330891 IErMin=13 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 3.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.338D-04-0.788D-05 0.270D-04 0.290D-03 0.827D-03 Coeff-Com: 0.172D-02-0.105D-04-0.189D-01-0.230D-01-0.756D-02 0.306D+00 Coeff-Com: 0.741D+00 Coeff: 0.187D-04-0.338D-04-0.788D-05 0.270D-04 0.290D-03 0.827D-03 Coeff: 0.172D-02-0.105D-04-0.189D-01-0.230D-01-0.756D-02 0.306D+00 Coeff: 0.741D+00 Gap= 0.038 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=2.06D-07 DE=-8.19D-12 OVMax= 5.52D-07 SCF Done: E(UB+HF-LYP) = -1268.86094331 A.U. after 13 cycles Convg = 0.6166D-08 -V/T = 3.0315 S**2 = 0.7574 KE= 6.245827292560D+02 PE=-6.423008634539D+03 EE= 2.702650955254D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 17:41:55 2008, MaxMem= 1009254400 cpu: 806.3 (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 0.12478812D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38015828D-01 **** Warning!!: The largest beta MO coefficient is 0.12238071D+02 **** Warning!!: The smallest beta delta epsilon is 0.95240431D-01 Leave Link 801 at Wed Jul 16 17:42:05 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 17:42:28 2008, MaxMem= 1009254400 cpu: 45.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 17:42:39 2008, MaxMem= 1009254400 cpu: 2.4 (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 17:54:14 2008, MaxMem= 1009254400 cpu: 2730.5 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. 1 vectors were produced by pass 22. Inv2: IOpt= 1 Iter= 1 AM= 9.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.557228D+03 2 -0.206329D-01 0.505260D+03 3 -0.523303D-01 0.458613D+01 0.191652D+03 Isotropic polarizability for W= 0.000000 418.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 18:04:09 2008, MaxMem= 1009254400 cpu: 2328.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40402 -10.28446 -10.28445 -10.27134 -10.26078 Alpha occ. eigenvalues -- -10.26077 -3.60269 -3.59523 -3.58829 -3.58614 Alpha occ. eigenvalues -- -3.58612 -3.58516 -3.58514 -2.24283 -2.24261 Alpha occ. eigenvalues -- -2.23742 -2.23448 -2.23381 -2.23266 -2.22847 Alpha occ. eigenvalues -- -2.22840 -2.22566 -2.22549 -2.22529 -2.22511 Alpha occ. eigenvalues -- -2.22480 -2.22473 -2.22422 -2.22340 -2.22323 Alpha occ. eigenvalues -- -2.22232 -2.22232 -2.22148 -2.22146 -1.00564 Alpha occ. eigenvalues -- -0.86114 -0.82076 -0.68813 -0.68415 -0.58494 Alpha occ. eigenvalues -- -0.53759 -0.52519 -0.48850 -0.46785 -0.45287 Alpha occ. eigenvalues -- -0.42160 -0.37611 -0.36687 -0.36081 -0.35135 Alpha occ. eigenvalues -- -0.35080 -0.34569 -0.34403 -0.34097 -0.34045 Alpha occ. eigenvalues -- -0.33878 -0.33086 -0.33079 -0.32850 -0.32799 Alpha occ. eigenvalues -- -0.32461 -0.32432 -0.32399 -0.32048 -0.31947 Alpha occ. eigenvalues -- -0.31658 -0.30705 -0.30684 -0.30610 -0.30499 Alpha occ. eigenvalues -- -0.30458 -0.30435 -0.30330 -0.30211 -0.30031 Alpha occ. eigenvalues -- -0.29990 -0.29987 -0.29941 -0.29898 -0.29491 Alpha occ. eigenvalues -- -0.28883 -0.28781 -0.28750 -0.27554 -0.25742 Alpha occ. eigenvalues -- -0.19788 -0.19401 -0.12695 Alpha virt. eigenvalues -- -0.08894 -0.08564 -0.07046 -0.06584 -0.04397 Alpha virt. eigenvalues -- -0.02799 -0.01975 -0.01110 -0.00342 -0.00139 Alpha virt. eigenvalues -- 0.00065 0.02801 0.02917 0.03850 0.04167 Alpha virt. eigenvalues -- 0.04167 0.04945 0.05168 0.05735 0.06267 Alpha virt. eigenvalues -- 0.06513 0.07338 0.07585 0.08008 0.08382 Alpha virt. eigenvalues -- 0.08826 0.09128 0.09966 0.10083 0.10263 Alpha virt. eigenvalues -- 0.10758 0.10993 0.11070 0.12172 0.12750 Alpha virt. eigenvalues -- 0.12800 0.13665 0.14075 0.14568 0.14679 Alpha virt. eigenvalues -- 0.16117 0.16708 0.17862 0.18127 0.18285 Alpha virt. eigenvalues -- 0.20229 0.21253 0.21444 0.21477 0.24353 Alpha virt. eigenvalues -- 0.24408 0.26135 0.26334 0.27548 0.28597 Alpha virt. eigenvalues -- 0.30432 0.30947 0.32896 0.33453 0.34259 Alpha virt. eigenvalues -- 0.35401 0.36414 0.37546 0.38282 0.38956 Alpha virt. eigenvalues -- 0.40025 0.40163 0.42651 0.43705 0.46763 Alpha virt. eigenvalues -- 0.49551 0.49878 0.50064 0.53259 0.53980 Alpha virt. eigenvalues -- 0.54624 0.55170 0.58270 0.58868 0.59840 Alpha virt. eigenvalues -- 0.60069 0.61170 0.61829 0.62340 0.66430 Alpha virt. eigenvalues -- 0.66572 0.67055 0.68341 0.69572 0.71036 Alpha virt. eigenvalues -- 0.73239 0.74107 0.74924 0.77116 0.77713 Alpha virt. eigenvalues -- 0.79719 0.80923 0.82634 0.84210 0.84471 Alpha virt. eigenvalues -- 0.84820 0.86661 0.86842 0.89072 0.89765 Alpha virt. eigenvalues -- 0.90160 0.90473 0.96091 0.99423 0.99478 Alpha virt. eigenvalues -- 1.00859 1.04779 1.06361 1.06585 1.09530 Alpha virt. eigenvalues -- 1.11060 1.11681 1.14872 1.17507 1.18132 Alpha virt. eigenvalues -- 1.20334 1.36858 1.41756 1.53806 1.60606 Alpha virt. eigenvalues -- 1.65438 1.74203 1.81420 2.08276 2.86904 Beta occ. eigenvalues -- -14.40404 -10.28437 -10.28436 -10.27134 -10.26078 Beta occ. eigenvalues -- -10.26076 -3.60155 -3.59531 -3.58832 -3.58585 Beta occ. eigenvalues -- -3.58583 -3.58479 -3.58477 -2.24127 -2.24103 Beta occ. eigenvalues -- -2.23703 -2.23441 -2.23395 -2.23277 -2.22852 Beta occ. eigenvalues -- -2.22823 -2.22554 -2.22536 -2.22515 -2.22498 Beta occ. eigenvalues -- -2.22491 -2.22455 -2.22404 -2.22324 -2.22305 Beta occ. eigenvalues -- -2.22211 -2.22211 -2.22121 -2.22120 -1.00562 Beta occ. eigenvalues -- -0.86112 -0.82065 -0.68804 -0.68407 -0.58482 Beta occ. eigenvalues -- -0.53753 -0.52509 -0.48837 -0.46782 -0.45285 Beta occ. eigenvalues -- -0.42153 -0.37615 -0.36496 -0.36029 -0.35111 Beta occ. eigenvalues -- -0.35077 -0.34490 -0.34236 -0.34043 -0.34014 Beta occ. eigenvalues -- -0.33737 -0.33003 -0.32958 -0.32717 -0.32713 Beta occ. eigenvalues -- -0.32367 -0.32358 -0.32343 -0.31942 -0.31940 Beta occ. eigenvalues -- -0.31582 -0.30638 -0.30634 -0.30547 -0.30430 Beta occ. eigenvalues -- -0.30387 -0.30360 -0.30281 -0.30102 -0.29956 Beta occ. eigenvalues -- -0.29907 -0.29901 -0.29858 -0.29822 -0.29432 Beta occ. eigenvalues -- -0.28796 -0.28722 -0.28518 -0.27466 -0.25497 Beta occ. eigenvalues -- -0.19076 -0.18633 Beta virt. eigenvalues -- -0.09109 -0.08892 -0.08336 -0.07044 -0.06088 Beta virt. eigenvalues -- -0.04236 -0.02038 -0.01234 -0.00821 -0.00259 Beta virt. eigenvalues -- 0.00057 0.00251 0.02901 0.03207 0.04175 Beta virt. eigenvalues -- 0.04216 0.04253 0.04969 0.05351 0.05730 Beta virt. eigenvalues -- 0.06423 0.06696 0.07339 0.07682 0.08068 Beta virt. eigenvalues -- 0.08489 0.09013 0.09189 0.09945 0.10168 Beta virt. eigenvalues -- 0.10264 0.10781 0.11145 0.11147 0.12212 Beta virt. eigenvalues -- 0.12757 0.13050 0.13994 0.14124 0.14725 Beta virt. eigenvalues -- 0.14874 0.16184 0.16728 0.18096 0.18225 Beta virt. eigenvalues -- 0.18417 0.20370 0.21346 0.21456 0.21702 Beta virt. eigenvalues -- 0.24617 0.24850 0.26214 0.26365 0.27556 Beta virt. eigenvalues -- 0.28850 0.30782 0.30944 0.32969 0.33457 Beta virt. eigenvalues -- 0.34252 0.35515 0.36463 0.37526 0.38326 Beta virt. eigenvalues -- 0.38949 0.40059 0.40157 0.42663 0.43784 Beta virt. eigenvalues -- 0.46841 0.49924 0.50082 0.50111 0.53257 Beta virt. eigenvalues -- 0.54276 0.54894 0.55355 0.58362 0.59003 Beta virt. eigenvalues -- 0.60095 0.60131 0.61357 0.62007 0.62551 Beta virt. eigenvalues -- 0.66605 0.66775 0.67218 0.68374 0.69838 Beta virt. eigenvalues -- 0.71398 0.73426 0.74385 0.75099 0.77176 Beta virt. eigenvalues -- 0.77975 0.79915 0.81069 0.82855 0.84304 Beta virt. eigenvalues -- 0.84775 0.85025 0.86785 0.87177 0.89209 Beta virt. eigenvalues -- 0.89879 0.90224 0.90579 0.96265 0.99609 Beta virt. eigenvalues -- 0.99827 1.00866 1.04783 1.06399 1.06760 Beta virt. eigenvalues -- 1.09667 1.11045 1.11777 1.14971 1.17497 Beta virt. eigenvalues -- 1.18224 1.20434 1.36823 1.41769 1.53954 Beta virt. eigenvalues -- 1.60782 1.65465 1.74285 1.81477 2.08422 Beta virt. eigenvalues -- 2.86924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.491708 0.057375 0.116524 0.021339 0.002846 0.021343 2 Ag 0.057375 18.438793 0.083252 0.063146 0.063690 0.063153 3 Ag 0.116524 0.083252 18.818711 0.122629 0.017566 0.000893 4 Ag 0.021339 0.063146 0.122629 18.767047 0.128728 -0.017558 5 Ag 0.002846 0.063690 0.017566 0.128728 18.586149 0.128681 6 Ag 0.021343 0.063153 0.000893 -0.017558 0.128681 18.766995 7 Ag 0.116562 0.083236 -0.004996 0.000892 0.017568 0.122642 8 N 0.067829 0.017641 -0.014333 -0.001107 0.000312 -0.001107 9 C -0.015330 -0.001976 -0.006818 -0.000218 -0.000012 0.000696 10 C 0.001272 0.001992 -0.000844 -0.000014 0.000011 -0.000123 11 C -0.005406 -0.000551 0.000998 0.000021 -0.000002 0.000021 12 C 0.001270 0.001993 -0.001819 -0.000123 0.000011 -0.000014 13 C -0.015330 -0.001972 0.007204 0.000695 -0.000012 -0.000218 14 H 0.001028 0.000086 -0.000174 -0.000001 0.000000 -0.000001 15 H 0.006140 -0.004398 0.001405 -0.000043 -0.000022 0.000787 16 H 0.002077 -0.000206 0.000359 0.000003 -0.000001 -0.000006 17 H 0.002076 -0.000206 -0.000597 -0.000006 -0.000001 0.000003 18 H 0.006144 -0.004401 0.008919 0.000786 -0.000022 -0.000043 7 8 9 10 11 12 1 Ag 0.116562 0.067829 -0.015330 0.001272 -0.005406 0.001270 2 Ag 0.083236 0.017641 -0.001976 0.001992 -0.000551 0.001993 3 Ag -0.004996 -0.014333 -0.006818 -0.000844 0.000998 -0.001819 4 Ag 0.000892 -0.001107 -0.000218 -0.000014 0.000021 -0.000123 5 Ag 0.017568 0.000312 -0.000012 0.000011 -0.000002 0.000011 6 Ag 0.122642 -0.001107 0.000696 -0.000123 0.000021 -0.000014 7 Ag 18.818596 -0.014336 0.007219 -0.001819 0.001000 -0.000843 8 N -0.014336 6.385295 0.446092 -0.046168 -0.034264 -0.046169 9 C 0.007219 0.446092 5.275106 0.445498 -0.070899 -0.022509 10 C -0.001819 -0.046168 0.445498 5.096466 0.523218 -0.057716 11 C 0.001000 -0.034264 -0.070899 0.523218 5.010991 0.523222 12 C -0.000843 -0.046169 -0.022509 -0.057716 0.523222 5.096465 13 C -0.006819 0.446084 -0.196959 -0.022511 -0.070899 0.445495 14 H -0.000174 -0.000134 0.003987 -0.024309 0.321449 -0.024308 15 H 0.008913 -0.024134 0.326777 -0.046942 0.004647 -0.001138 16 H -0.000598 0.003528 -0.015987 0.314697 -0.019572 0.004205 17 H 0.000359 0.003528 0.000668 0.004205 -0.019572 0.314698 18 H 0.001406 -0.024134 0.006412 -0.001138 0.004646 -0.046940 13 14 15 16 17 18 1 Ag -0.015330 0.001028 0.006140 0.002077 0.002076 0.006144 2 Ag -0.001972 0.000086 -0.004398 -0.000206 -0.000206 -0.004401 3 Ag 0.007204 -0.000174 0.001405 0.000359 -0.000597 0.008919 4 Ag 0.000695 -0.000001 -0.000043 0.000003 -0.000006 0.000786 5 Ag -0.000012 0.000000 -0.000022 -0.000001 -0.000001 -0.000022 6 Ag -0.000218 -0.000001 0.000787 -0.000006 0.000003 -0.000043 7 Ag -0.006819 -0.000174 0.008913 -0.000598 0.000359 0.001406 8 N 0.446084 -0.000134 -0.024134 0.003528 0.003528 -0.024134 9 C -0.196959 0.003987 0.326777 -0.015987 0.000668 0.006412 10 C -0.022511 -0.024309 -0.046942 0.314697 0.004205 -0.001138 11 C -0.070899 0.321449 0.004647 -0.019572 -0.019572 0.004646 12 C 0.445495 -0.024308 -0.001138 0.004205 0.314698 -0.046940 13 C 5.275121 0.003987 0.006413 0.000668 -0.015988 0.326772 14 H 0.003987 0.486716 -0.000067 -0.001466 -0.001465 -0.000067 15 H 0.006413 -0.000067 0.461195 0.001677 0.000002 -0.000085 16 H 0.000668 -0.001466 0.001677 0.474963 -0.000084 0.000002 17 H -0.015988 -0.001465 0.000002 -0.000084 0.474962 0.001677 18 H 0.326772 -0.000067 -0.000085 0.000002 0.001677 0.461187 Mulliken atomic charges: 1 1 Ag 0.120534 2 Ag 0.139355 3 Ag -0.148880 4 Ag -0.086216 5 Ag 0.054512 6 Ag -0.086142 7 Ag -0.148806 8 N -0.164423 9 C -0.181747 10 C -0.185776 11 C -0.169049 12 C -0.185779 13 C -0.181731 14 H 0.234912 15 H 0.258875 16 H 0.235740 17 H 0.235741 18 H 0.258880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.120534 2 Ag 0.139355 3 Ag -0.148880 4 Ag -0.086216 5 Ag 0.054512 6 Ag -0.086142 7 Ag -0.148806 8 N -0.164423 9 C 0.077128 10 C 0.049964 11 C 0.065863 12 C 0.049963 13 C 0.077149 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 -0.011079 -0.010665 0.012962 0.001019 0.001500 0.001024 2 Ag -0.010665 0.013536 -0.002589 -0.013039 -0.009007 -0.013036 3 Ag 0.012962 -0.002589 0.280489 -0.005854 0.000365 -0.003531 4 Ag 0.001019 -0.013039 -0.005854 0.295588 0.015138 -0.026271 5 Ag 0.001500 -0.009007 0.000365 0.015138 -0.036854 0.015104 6 Ag 0.001024 -0.013036 -0.003531 -0.026271 0.015104 0.295647 7 Ag 0.012979 -0.002575 -0.023414 -0.003529 0.000363 -0.005828 8 N 0.002718 0.000168 0.000363 0.000089 -0.000027 0.000089 9 C -0.001268 -0.000063 0.001617 0.000048 -0.000013 -0.000172 10 C 0.000100 0.000014 -0.000406 -0.000008 0.000000 0.000024 11 C -0.000020 0.000001 -0.000025 0.000000 0.000000 0.000000 12 C 0.000100 0.000014 0.000958 0.000024 0.000000 -0.000008 13 C -0.001267 -0.000062 -0.008373 -0.000173 -0.000013 0.000048 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000282 0.000095 -0.000470 -0.000018 0.000009 0.000060 16 H -0.000031 0.000001 -0.000019 0.000000 0.000000 0.000001 17 H -0.000031 0.000001 0.000114 0.000001 0.000000 0.000000 18 H 0.000281 0.000095 0.003858 0.000060 0.000009 -0.000018 7 8 9 10 11 12 1 Ag 0.012979 0.002718 -0.001268 0.000100 -0.000020 0.000100 2 Ag -0.002575 0.000168 -0.000063 0.000014 0.000001 0.000014 3 Ag -0.023414 0.000363 0.001617 -0.000406 -0.000025 0.000958 4 Ag -0.003529 0.000089 0.000048 -0.000008 0.000000 0.000024 5 Ag 0.000363 -0.000027 -0.000013 0.000000 0.000000 0.000000 6 Ag -0.005828 0.000089 -0.000172 0.000024 0.000000 -0.000008 7 Ag 0.280298 0.000361 -0.008364 0.000957 -0.000025 -0.000405 8 N 0.000361 -0.000743 -0.002089 0.000358 -0.000010 0.000358 9 C -0.008364 -0.002089 0.016481 -0.002813 0.000164 0.000010 10 C 0.000957 0.000358 -0.002813 0.001559 -0.000099 -0.000287 11 C -0.000025 -0.000010 0.000164 -0.000099 0.000376 -0.000099 12 C -0.000405 0.000358 0.000010 -0.000287 -0.000099 0.001559 13 C 0.001618 -0.002091 0.000515 0.000010 0.000164 -0.002814 14 H 0.000000 0.000000 -0.000007 0.000001 0.000007 0.000001 15 H 0.003853 0.000490 -0.003825 0.000497 -0.000020 -0.000049 16 H 0.000114 0.000010 -0.000276 0.000122 -0.000029 -0.000011 17 H -0.000019 0.000010 -0.000015 -0.000011 -0.000029 0.000122 18 H -0.000470 0.000490 -0.000017 -0.000049 -0.000020 0.000497 13 14 15 16 17 18 1 Ag -0.001267 0.000005 0.000282 -0.000031 -0.000031 0.000281 2 Ag -0.000062 0.000000 0.000095 0.000001 0.000001 0.000095 3 Ag -0.008373 0.000000 -0.000470 -0.000019 0.000114 0.003858 4 Ag -0.000173 0.000000 -0.000018 0.000000 0.000001 0.000060 5 Ag -0.000013 0.000000 0.000009 0.000000 0.000000 0.000009 6 Ag 0.000048 0.000000 0.000060 0.000001 0.000000 -0.000018 7 Ag 0.001618 0.000000 0.003853 0.000114 -0.000019 -0.000470 8 N -0.002091 0.000000 0.000490 0.000010 0.000010 0.000490 9 C 0.000515 -0.000007 -0.003825 -0.000276 -0.000015 -0.000017 10 C 0.000010 0.000001 0.000497 0.000122 -0.000011 -0.000049 11 C 0.000164 0.000007 -0.000020 -0.000029 -0.000029 -0.000020 12 C -0.002814 0.000001 -0.000049 -0.000011 0.000122 0.000497 13 C 0.016494 -0.000007 -0.000017 -0.000015 -0.000276 -0.003829 14 H -0.000007 -0.000023 0.000000 0.000001 0.000001 0.000000 15 H -0.000017 0.000000 0.000601 0.000049 0.000000 -0.000007 16 H -0.000015 0.000001 0.000049 0.000119 0.000000 0.000000 17 H -0.000276 0.000001 0.000000 0.000000 0.000120 0.000049 18 H -0.003829 0.000000 -0.000007 0.000000 0.000049 0.000602 Mulliken atomic spin densities: 1 1 Ag 0.008611 2 Ag -0.037110 3 Ag 0.256045 4 Ag 0.263076 5 Ag -0.013425 6 Ag 0.263133 7 Ag 0.255913 8 N 0.000545 9 C -0.000086 10 C -0.000031 11 C 0.000336 12 C -0.000031 13 C -0.000087 14 H -0.000022 15 H 0.001530 16 H 0.000035 17 H 0.000036 18 H 0.001532 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.342655 2 Ag 0.242392 3 Ag -0.192165 4 Ag -0.095214 5 Ag 0.071955 6 Ag -0.095254 7 Ag -0.192053 8 N -0.448364 9 C 0.086846 10 C -0.111169 11 C 0.061597 12 C -0.111174 13 C 0.086821 14 H 0.037463 15 H 0.111526 16 H 0.046296 17 H 0.046300 18 H 0.111541 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.342655 2 Ag 0.242392 3 Ag -0.192165 4 Ag -0.095214 5 Ag 0.071955 6 Ag -0.095254 7 Ag -0.192053 8 N -0.448364 9 C 0.198372 10 C -0.064873 11 C 0.099061 12 C -0.064873 13 C 0.198362 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): = 9375.5993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6539 Y= -0.0004 Z= -0.0029 Tot= 5.6539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.5415 YY= -168.9209 ZZ= -180.2559 XY= 0.0015 XZ= 0.0150 YZ= 0.8458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.3646 YY= -12.0148 ZZ= -23.3498 XY= 0.0015 XZ= 0.0150 YZ= 0.8458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.8154 YYY= -0.0033 ZZZ= 0.0694 XYY= 71.0578 XXY= 0.0023 XXZ= -0.1121 XZZ= 116.6925 YZZ= -0.0016 YYZ= 0.0099 XYZ= -6.9894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7969.2777 YYYY= -3243.9978 ZZZZ= -253.1730 XXXY= -0.0181 XXXZ= 0.5263 YYYX= -0.0207 YYYZ= -6.0387 ZZZX= -0.4547 ZZZY= -10.9874 XXYY= -2165.5510 XXZZ= -1994.8559 YYZZ= -609.8419 XXYZ= 44.1948 YYXZ= -0.0549 ZZXY= 0.0108 N-N= 1.826914006721D+03 E-N=-6.423008621519D+03 KE= 6.245827292560D+02 Exact polarizability: 557.228 -0.021 505.260 -0.052 4.586 191.652 Approx polarizability:1008.535 -0.0601176.841 -0.170 10.139 344.300 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00019 0.00007 0.00006 2 Ag(107 0.00000 0.00022 0.00008 0.00007 3 Ag(107 0.00002 -0.00326 -0.00116 -0.00109 4 Ag(107 0.00002 -0.00446 -0.00159 -0.00149 5 Ag(107 0.00000 0.00076 0.00027 0.00025 6 Ag(107 0.00002 -0.00446 -0.00159 -0.00149 7 Ag(107 0.00002 -0.00326 -0.00116 -0.00109 8 N(14) -0.00104 -0.33513 -0.11958 -0.11179 9 C(13) 0.00453 5.09232 1.81707 1.69861 10 C(13) 0.00049 0.55313 0.19737 0.18450 11 C(13) 0.00007 0.07481 0.02670 0.02496 12 C(13) 0.00049 0.55342 0.19747 0.18460 13 C(13) 0.00453 5.09775 1.81900 1.70043 14 H(1) -0.00001 -0.02287 -0.00816 -0.00763 15 H(1) 0.00002 0.09786 0.03492 0.03264 16 H(1) 0.00000 0.01073 0.00383 0.00358 17 H(1) 0.00000 0.01073 0.00383 0.00358 18 H(1) 0.00002 0.09745 0.03477 0.03250 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007880 0.012679 -0.004799 2 Atom 0.012162 0.009882 -0.022044 3 Atom -0.001985 -0.000277 0.002262 4 Atom -0.004048 0.001215 0.002833 5 Atom -0.006784 0.013076 -0.006292 6 Atom -0.004053 0.001214 0.002839 7 Atom -0.001986 -0.000276 0.002262 8 Atom 0.000389 0.001360 -0.001749 9 Atom 0.001683 0.000601 -0.002284 10 Atom 0.001547 -0.000431 -0.001116 11 Atom 0.000425 0.000058 -0.000483 12 Atom 0.001548 -0.000432 -0.001116 13 Atom 0.001684 0.000601 -0.002285 14 Atom 0.000487 -0.000191 -0.000296 15 Atom 0.002897 -0.000529 -0.002368 16 Atom 0.000718 -0.000257 -0.000461 17 Atom 0.000719 -0.000257 -0.000461 18 Atom 0.002899 -0.000529 -0.002369 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.000001 0.002426 2 Atom 0.000003 -0.000014 -0.000250 3 Atom 0.005470 0.001983 -0.001259 4 Atom -0.005872 0.002418 0.001244 5 Atom -0.000007 0.000002 -0.002799 6 Atom 0.005872 -0.002413 0.001238 7 Atom -0.005472 -0.001965 -0.001264 8 Atom 0.000000 0.000001 0.000346 9 Atom -0.002825 -0.000399 0.000430 10 Atom 0.000170 0.000054 0.000082 11 Atom 0.000000 0.000000 0.000014 12 Atom -0.000170 -0.000052 0.000082 13 Atom 0.002828 0.000403 0.000433 14 Atom 0.000000 0.000000 0.000009 15 Atom -0.001009 -0.000048 0.000203 16 Atom 0.000186 0.000032 0.000024 17 Atom -0.000186 -0.000031 0.000023 18 Atom 0.001011 0.000054 0.000204 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0079 0.171 0.061 0.057 1.0000 0.0003 -0.0006 1 Ag(107 Bbb -0.0051 0.111 0.040 0.037 0.0006 -0.1350 0.9908 Bcc 0.0130 -0.282 -0.101 -0.094 -0.0002 0.9908 0.1350 Baa -0.0220 0.478 0.171 0.160 0.0004 0.0078 1.0000 2 Ag(107 Bbb 0.0099 -0.214 -0.077 -0.072 -0.0013 1.0000 -0.0078 Bcc 0.0122 -0.264 -0.094 -0.088 1.0000 0.0013 -0.0004 Baa -0.0072 0.157 0.056 0.052 0.7423 -0.6264 -0.2380 3 Ag(107 Bbb 0.0028 -0.060 -0.021 -0.020 0.0522 -0.3001 0.9525 Bcc 0.0045 -0.097 -0.035 -0.032 0.6680 0.7195 0.1900 Baa -0.0085 0.184 0.066 0.061 0.8189 0.5248 -0.2324 4 Ag(107 Bbb 0.0034 -0.075 -0.027 -0.025 0.1040 0.2625 0.9593 Bcc 0.0051 -0.110 -0.039 -0.037 -0.5645 0.8097 -0.1604 Baa -0.0068 0.147 0.053 0.049 1.0000 -0.0009 -0.0089 5 Ag(107 Bbb -0.0067 0.145 0.052 0.048 0.0089 0.1402 0.9901 Bcc 0.0135 -0.292 -0.104 -0.098 -0.0003 0.9901 -0.1402 Baa -0.0085 0.184 0.066 0.061 0.8191 -0.5248 0.2317 6 Ag(107 Bbb 0.0034 -0.075 -0.027 -0.025 -0.1024 0.2636 0.9592 Bcc 0.0051 -0.110 -0.039 -0.037 0.5644 0.8094 -0.1622 Baa -0.0072 0.157 0.056 0.052 0.7423 0.6268 0.2370 7 Ag(107 Bbb 0.0028 -0.060 -0.021 -0.020 -0.0576 -0.2927 0.9545 Bcc 0.0045 -0.097 -0.035 -0.032 -0.6676 0.7221 0.1811 Baa -0.0018 -0.069 -0.025 -0.023 -0.0004 -0.1093 0.9940 8 N(14) Bbb 0.0004 0.015 0.005 0.005 1.0000 -0.0004 0.0004 Bcc 0.0014 0.054 0.019 0.018 0.0003 0.9940 0.1093 Baa -0.0023 -0.315 -0.112 -0.105 -0.0101 -0.1539 0.9880 9 C(13) Bbb -0.0017 -0.231 -0.083 -0.077 0.6418 0.7567 0.1244 Bcc 0.0041 0.546 0.195 0.182 0.7668 -0.6354 -0.0911 Baa -0.0011 -0.151 -0.054 -0.050 -0.0128 -0.1143 0.9934 10 C(13) Bbb -0.0004 -0.059 -0.021 -0.020 -0.0879 0.9897 0.1128 Bcc 0.0016 0.210 0.075 0.070 0.9960 0.0859 0.0227 Baa -0.0005 -0.065 -0.023 -0.022 -0.0004 -0.0265 0.9996 11 C(13) Bbb 0.0001 0.008 0.003 0.003 -0.0005 0.9996 0.0265 Bcc 0.0004 0.057 0.020 0.019 1.0000 0.0005 0.0005 Baa -0.0011 -0.151 -0.054 -0.050 0.0119 -0.1143 0.9934 12 C(13) Bbb -0.0004 -0.059 -0.021 -0.020 0.0878 0.9897 0.1129 Bcc 0.0016 0.210 0.075 0.070 0.9961 -0.0859 -0.0218 Baa -0.0023 -0.315 -0.112 -0.105 0.0093 -0.1541 0.9880 13 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 -0.6419 0.7567 0.1241 Bcc 0.0041 0.547 0.195 0.182 0.7667 0.6354 0.0919 Baa -0.0003 -0.158 -0.057 -0.053 -0.0004 -0.0838 0.9965 14 H(1) Bbb -0.0002 -0.102 -0.036 -0.034 -0.0001 0.9965 0.0838 Bcc 0.0005 0.260 0.093 0.087 1.0000 0.0001 0.0005 Baa -0.0024 -1.276 -0.455 -0.426 -0.0129 -0.1155 0.9932 15 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 0.2641 0.9576 0.1148 Bcc 0.0032 1.693 0.604 0.565 0.9644 -0.2638 -0.0181 Baa -0.0005 -0.248 -0.088 -0.083 -0.0103 -0.1038 0.9945 16 H(1) Bbb -0.0003 -0.155 -0.055 -0.052 -0.1840 0.9778 0.1001 Bcc 0.0008 0.402 0.144 0.134 0.9829 0.1820 0.0292 Baa -0.0005 -0.248 -0.088 -0.083 0.0094 -0.1038 0.9946 17 H(1) Bbb -0.0003 -0.155 -0.055 -0.052 0.1838 0.9778 0.1003 Bcc 0.0008 0.402 0.144 0.134 0.9829 -0.1819 -0.0283 Baa -0.0024 -1.277 -0.455 -0.426 0.0120 -0.1155 0.9932 18 H(1) Bbb -0.0008 -0.418 -0.149 -0.140 -0.2645 0.9576 0.1146 Bcc 0.0032 1.695 0.605 0.565 0.9643 0.2641 0.0191 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 18:04:20 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-2.22439644D+00-1.57249282D-04-1.12466432D-03 Polarizability= 5.57227680D+02-2.06329085D-02 5.05260374D+02 -5.23303010D-02 4.58613249D+00 1.91651664D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.001768012 0.000000026 -0.000001478 2 47 0.000828681 0.000001901 -0.000001710 3 47 -0.000436745 -0.000091926 -0.000000815 4 47 -0.000179236 0.000067566 -0.000007029 5 47 -0.000145069 0.000005553 0.000000620 6 47 -0.000183326 -0.000073667 0.000007778 7 47 -0.000437195 0.000091008 0.000000791 8 7 -0.001971778 0.000000486 0.000002475 9 6 0.000359595 0.000445567 0.000052066 10 6 -0.000504691 0.000239563 0.000033583 11 6 0.000399664 -0.000002195 -0.000000113 12 6 -0.000501945 -0.000236874 -0.000032503 13 6 0.000357330 -0.000446644 -0.000054056 14 1 -0.000240606 0.000000254 -0.000000047 15 1 0.000396809 0.000083729 0.000016986 16 1 0.000046937 -0.000185987 -0.000024888 17 1 0.000046410 0.000185513 0.000024156 18 1 0.000397152 -0.000083872 -0.000015815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971778 RMS 0.000432499 Leave Link 716 at Wed Jul 16 18:04:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 16 18:04:42 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3914609115 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 18:04:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 18:05:10 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.3914480301 hartrees. Leave Link 303 at Wed Jul 16 18:05:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 18:05:32 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.86614139945 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86614139945 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 6.57D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.041 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.20D-04 MaxDP=1.86D-02 OVMax= 8.06D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86644604640 Delta-E= -0.000304646953 Rises=F Damp=T DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86644604640 IErMin= 2 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.195D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D+00 0.119D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=5.68D-03 DE=-3.05D-04 OVMax= 3.50D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.86698981311 Delta-E= -0.000543766707 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86698981311 IErMin= 3 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.274D-01 0.486D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.485D+00 0.543D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=1.00D-03 DE=-5.44D-04 OVMax= 5.38D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86704015312 Delta-E= -0.000050340016 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86704015312 IErMin= 4 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-01-0.466D-01 0.518D-01 0.940D+00 Coeff: 0.547D-01-0.466D-01 0.518D-01 0.940D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.96D-04 DE=-5.03D-05 OVMax= 1.89D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86704188787 Delta-E= -0.000001734742 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86704188787 IErMin= 5 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-01-0.557D-01-0.137D-01 0.304D+00 0.731D+00 Coeff: 0.342D-01-0.557D-01-0.137D-01 0.304D+00 0.731D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=2.09D-04 DE=-1.73D-06 OVMax= 8.93D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86704235537 Delta-E= -0.000000467499 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86704235537 IErMin= 6 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.338D-01-0.150D-01 0.107D+00 0.462D+00 0.461D+00 Coeff: 0.185D-01-0.338D-01-0.150D-01 0.107D+00 0.462D+00 0.461D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=9.86D-05 DE=-4.67D-07 OVMax= 3.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86704246573 Delta-E= -0.000000110366 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86704246573 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.157D-02-0.378D-02-0.682D-01-0.272D-01 0.280D+00 Coeff-Com: 0.820D+00 Coeff: -0.230D-02 0.157D-02-0.378D-02-0.682D-01-0.272D-01 0.280D+00 Coeff: 0.820D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.30D-04 DE=-1.10D-07 OVMax= 5.70D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86704252411 Delta-E= -0.000000058375 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86704252411 IErMin= 8 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.717D-02 0.139D-02-0.589D-01-0.975D-01 0.624D-01 Coeff-Com: 0.444D+00 0.646D+00 Coeff: -0.460D-02 0.717D-02 0.139D-02-0.589D-01-0.975D-01 0.624D-01 Coeff: 0.444D+00 0.646D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=5.16D-05 DE=-5.84D-08 OVMax= 2.80D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86704253674 Delta-E= -0.000000012635 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86704253674 IErMin= 9 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 8.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.310D-02 0.222D-02-0.498D-02-0.439D-01-0.698D-01 Coeff-Com: -0.407D-01 0.400D+00 0.755D+00 Coeff: -0.152D-02 0.310D-02 0.222D-02-0.498D-02-0.439D-01-0.698D-01 Coeff: -0.407D-01 0.400D+00 0.755D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.28D-05 DE=-1.26D-08 OVMax= 2.40D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86704254179 Delta-E= -0.000000005050 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86704254179 IErMin=10 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.674D-04 0.685D-03 0.559D-02-0.368D-02-0.332D-01 Coeff-Com: -0.819D-01 0.331D-01 0.298D+00 0.781D+00 Coeff: 0.157D-03 0.674D-04 0.685D-03 0.559D-02-0.368D-02-0.332D-01 Coeff: -0.819D-01 0.331D-01 0.298D+00 0.781D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.86D-05 DE=-5.05D-09 OVMax= 1.19D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86704254297 Delta-E= -0.000000001175 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86704254297 IErMin=11 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-03-0.983D-03-0.272D-03 0.536D-02 0.978D-02 0.731D-03 Coeff-Com: -0.351D-01-0.958D-01-0.416D-01 0.411D+00 0.746D+00 Coeff: 0.605D-03-0.983D-03-0.272D-03 0.536D-02 0.978D-02 0.731D-03 Coeff: -0.351D-01-0.958D-01-0.416D-01 0.411D+00 0.746D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.23D-05 DE=-1.17D-09 OVMax= 8.18D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86704254339 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86704254339 IErMin=12 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-04-0.214D-03-0.206D-03-0.127D-02 0.194D-02 0.114D-01 Coeff-Com: 0.238D-01-0.223D-01-0.103D+00-0.208D+00 0.171D+00 0.113D+01 Coeff: 0.799D-04-0.214D-03-0.206D-03-0.127D-02 0.194D-02 0.114D-01 Coeff: 0.238D-01-0.223D-01-0.103D+00-0.208D+00 0.171D+00 0.113D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=7.28D-06 DE=-4.24D-10 OVMax= 6.20D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86704254355 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86704254355 IErMin=13 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 9.44D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.806D-04-0.286D-04-0.165D-02-0.115D-02 0.553D-02 Coeff-Com: 0.192D-01 0.768D-02-0.442D-01-0.196D+00-0.823D-01 0.599D+00 Coeff-Com: 0.695D+00 Coeff: -0.701D-04 0.806D-04-0.286D-04-0.165D-02-0.115D-02 0.553D-02 Coeff: 0.192D-01 0.768D-02-0.442D-01-0.196D+00-0.823D-01 0.599D+00 Coeff: 0.695D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.64D-08 MaxDP=3.32D-06 DE=-1.63D-10 OVMax= 2.40D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86704254358 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86704254358 IErMin=14 ErrMin= 5.20D-08 ErrMax= 5.20D-08 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 9.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.110D-03 0.396D-04-0.872D-03-0.127D-02 0.670D-03 Coeff-Com: 0.681D-02 0.122D-01-0.308D-02-0.857D-01-0.974D-01 0.119D+00 Coeff-Com: 0.421D+00 0.628D+00 Coeff: -0.670D-04 0.110D-03 0.396D-04-0.872D-03-0.127D-02 0.670D-03 Coeff: 0.681D-02 0.122D-01-0.308D-02-0.857D-01-0.974D-01 0.119D+00 Coeff: 0.421D+00 0.628D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=1.26D-06 DE=-2.46D-11 OVMax= 9.47D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86704254359 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86704254359 IErMin=15 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.312D-04 0.234D-04-0.879D-05-0.353D-03-0.113D-02 Coeff-Com: -0.153D-02 0.423D-02 0.101D-01 0.884D-02-0.241D-01-0.100D+00 Coeff-Com: 0.564D-01 0.266D+00 0.781D+00 Coeff: -0.143D-04 0.312D-04 0.234D-04-0.879D-05-0.353D-03-0.113D-02 Coeff: -0.153D-02 0.423D-02 0.101D-01 0.884D-02-0.241D-01-0.100D+00 Coeff: 0.564D-01 0.266D+00 0.781D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=3.40D-07 DE=-9.55D-12 OVMax= 2.56D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86704254358 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.71D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.86704254359 IErMin=16 ErrMin= 7.71D-09 ErrMax= 7.71D-09 EMaxC= 1.00D-01 BMatC= 5.65D-14 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.667D-05 0.614D-05 0.591D-04-0.540D-04-0.535D-03 Coeff-Com: -0.124D-02 0.893D-03 0.498D-02 0.116D-01-0.201D-02-0.589D-01 Coeff-Com: -0.729D-02 0.770D-01 0.389D+00 0.586D+00 Coeff: -0.225D-05 0.667D-05 0.614D-05 0.591D-04-0.540D-04-0.535D-03 Coeff: -0.124D-02 0.893D-03 0.498D-02 0.116D-01-0.201D-02-0.589D-01 Coeff: -0.729D-02 0.770D-01 0.389D+00 0.586D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.42D-09 MaxDP=4.24D-08 DE= 4.09D-12 OVMax= 1.78D-07 SCF Done: E(UB+HF-LYP) = -1268.86704254 A.U. after 16 cycles Convg = 0.1418D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245696402356D+02 PE=-6.422393647263D+03 EE= 2.702565516454D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 18:09:43 2008, MaxMem= 1009254400 cpu: 956.4 (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 smallest alpha delta epsilon is 0.40872392D-01 **** Warning!!: The smallest beta delta epsilon is 0.95385427D-01 Leave Link 801 at Wed Jul 16 18:09:54 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 18:10:16 2008, MaxMem= 1009254400 cpu: 45.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 18:10:28 2008, MaxMem= 1009254400 cpu: 2.4 (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 18:22:03 2008, MaxMem= 1009254400 cpu: 2730.8 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 1.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.559046D+03 2 0.429326D+00 0.506622D+03 3 -0.207638D+01 0.258713D+01 0.192284D+03 Isotropic polarizability for W= 0.000000 419.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 18:31:54 2008, MaxMem= 1009254400 cpu: 2313.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39209 -10.27167 -10.27013 -10.25446 -10.24605 Alpha occ. eigenvalues -- -10.24374 -3.60423 -3.59434 -3.59093 -3.58787 Alpha occ. eigenvalues -- -3.58744 -3.58714 -3.58659 -2.24436 -2.24413 Alpha occ. eigenvalues -- -2.23895 -2.23389 -2.23289 -2.23169 -2.23110 Alpha occ. eigenvalues -- -2.23083 -2.22741 -2.22727 -2.22699 -2.22684 Alpha occ. eigenvalues -- -2.22649 -2.22630 -2.22602 -2.22537 -2.22479 Alpha occ. eigenvalues -- -2.22417 -2.22358 -2.22354 -2.22279 -0.99240 Alpha occ. eigenvalues -- -0.84536 -0.80624 -0.67367 -0.66863 -0.56989 Alpha occ. eigenvalues -- -0.52284 -0.50958 -0.47373 -0.45231 -0.43915 Alpha occ. eigenvalues -- -0.40651 -0.37243 -0.36827 -0.36219 -0.34975 Alpha occ. eigenvalues -- -0.34754 -0.34529 -0.34486 -0.34244 -0.33973 Alpha occ. eigenvalues -- -0.33476 -0.33208 -0.33123 -0.33000 -0.32985 Alpha occ. eigenvalues -- -0.32618 -0.32571 -0.32362 -0.32203 -0.31716 Alpha occ. eigenvalues -- -0.30872 -0.30781 -0.30718 -0.30651 -0.30600 Alpha occ. eigenvalues -- -0.30553 -0.30455 -0.30443 -0.30361 -0.30205 Alpha occ. eigenvalues -- -0.30099 -0.30060 -0.30024 -0.29973 -0.29672 Alpha occ. eigenvalues -- -0.29042 -0.28978 -0.28901 -0.27363 -0.25877 Alpha occ. eigenvalues -- -0.19939 -0.19554 -0.12839 Alpha virt. eigenvalues -- -0.08752 -0.07427 -0.06772 -0.05553 -0.04533 Alpha virt. eigenvalues -- -0.03052 -0.02055 -0.01287 -0.00345 -0.00272 Alpha virt. eigenvalues -- 0.00262 0.02769 0.03224 0.03606 0.03878 Alpha virt. eigenvalues -- 0.04198 0.04922 0.05151 0.05313 0.05933 Alpha virt. eigenvalues -- 0.06405 0.07318 0.07568 0.08506 0.08684 Alpha virt. eigenvalues -- 0.08732 0.09141 0.09858 0.09974 0.10692 Alpha virt. eigenvalues -- 0.10928 0.11386 0.11945 0.12161 0.12655 Alpha virt. eigenvalues -- 0.13331 0.14118 0.14261 0.14410 0.14679 Alpha virt. eigenvalues -- 0.15972 0.17606 0.17655 0.18490 0.18953 Alpha virt. eigenvalues -- 0.21259 0.21478 0.22429 0.22990 0.24410 Alpha virt. eigenvalues -- 0.24463 0.26545 0.27798 0.28824 0.29132 Alpha virt. eigenvalues -- 0.30394 0.32486 0.33566 0.34877 0.36035 Alpha virt. eigenvalues -- 0.36185 0.36477 0.38952 0.39179 0.39986 Alpha virt. eigenvalues -- 0.41309 0.41816 0.44086 0.44379 0.47820 Alpha virt. eigenvalues -- 0.49457 0.49729 0.50039 0.54036 0.54539 Alpha virt. eigenvalues -- 0.54837 0.55942 0.58888 0.59003 0.59927 Alpha virt. eigenvalues -- 0.61115 0.61411 0.62557 0.62663 0.66325 Alpha virt. eigenvalues -- 0.67422 0.67826 0.69280 0.69643 0.70979 Alpha virt. eigenvalues -- 0.73184 0.73940 0.74816 0.77612 0.77788 Alpha virt. eigenvalues -- 0.79669 0.81335 0.82447 0.83934 0.84346 Alpha virt. eigenvalues -- 0.84826 0.86631 0.86659 0.88963 0.89895 Alpha virt. eigenvalues -- 0.90030 0.90558 0.95981 0.99339 0.99458 Alpha virt. eigenvalues -- 1.02714 1.06463 1.06863 1.07612 1.10546 Alpha virt. eigenvalues -- 1.11534 1.12932 1.15632 1.18689 1.18955 Alpha virt. eigenvalues -- 1.21071 1.38319 1.43283 1.53609 1.60378 Alpha virt. eigenvalues -- 1.66010 1.74545 1.81368 2.08147 2.87124 Beta occ. eigenvalues -- -14.39212 -10.27159 -10.27006 -10.25446 -10.24604 Beta occ. eigenvalues -- -10.24374 -3.60309 -3.59439 -3.59099 -3.58752 Beta occ. eigenvalues -- -3.58713 -3.58679 -3.58627 -2.24279 -2.24255 Beta occ. eigenvalues -- -2.23856 -2.23379 -2.23302 -2.23180 -2.23119 Beta occ. eigenvalues -- -2.23068 -2.22753 -2.22713 -2.22685 -2.22671 Beta occ. eigenvalues -- -2.22636 -2.22612 -2.22584 -2.22520 -2.22462 Beta occ. eigenvalues -- -2.22390 -2.22335 -2.22330 -2.22257 -0.99238 Beta occ. eigenvalues -- -0.84535 -0.80615 -0.67359 -0.66856 -0.56979 Beta occ. eigenvalues -- -0.52278 -0.50950 -0.47362 -0.45229 -0.43913 Beta occ. eigenvalues -- -0.40645 -0.37243 -0.36635 -0.36167 -0.34951 Beta occ. eigenvalues -- -0.34688 -0.34445 -0.34362 -0.34190 -0.33835 Beta occ. eigenvalues -- -0.33464 -0.33087 -0.33031 -0.32904 -0.32867 Beta occ. eigenvalues -- -0.32509 -0.32502 -0.32308 -0.32099 -0.31641 Beta occ. eigenvalues -- -0.30797 -0.30729 -0.30644 -0.30595 -0.30526 Beta occ. eigenvalues -- -0.30486 -0.30442 -0.30381 -0.30245 -0.30098 Beta occ. eigenvalues -- -0.30025 -0.29984 -0.29953 -0.29928 -0.29613 Beta occ. eigenvalues -- -0.28955 -0.28919 -0.28672 -0.27264 -0.25642 Beta occ. eigenvalues -- -0.19229 -0.18789 Beta virt. eigenvalues -- -0.09250 -0.08526 -0.07425 -0.06298 -0.05551 Beta virt. eigenvalues -- -0.04372 -0.02277 -0.01290 -0.01018 -0.00150 Beta virt. eigenvalues -- -0.00062 0.00386 0.03052 0.03325 0.03856 Beta virt. eigenvalues -- 0.03986 0.04215 0.04910 0.05253 0.05462 Beta virt. eigenvalues -- 0.06164 0.06573 0.07429 0.07636 0.08648 Beta virt. eigenvalues -- 0.08694 0.08825 0.09166 0.09845 0.10065 Beta virt. eigenvalues -- 0.10790 0.11070 0.11399 0.11960 0.12197 Beta virt. eigenvalues -- 0.12907 0.13655 0.14163 0.14356 0.14622 Beta virt. eigenvalues -- 0.14742 0.16039 0.17667 0.17898 0.18601 Beta virt. eigenvalues -- 0.19144 0.21416 0.21578 0.22555 0.23060 Beta virt. eigenvalues -- 0.24640 0.24870 0.26645 0.27816 0.29036 Beta virt. eigenvalues -- 0.29154 0.30746 0.32482 0.33690 0.34876 Beta virt. eigenvalues -- 0.36065 0.36218 0.36534 0.38936 0.39224 Beta virt. eigenvalues -- 0.39972 0.41330 0.41812 0.44098 0.44486 Beta virt. eigenvalues -- 0.47883 0.49815 0.49938 0.50088 0.54387 Beta virt. eigenvalues -- 0.54704 0.54956 0.56076 0.59055 0.59191 Beta virt. eigenvalues -- 0.60109 0.61224 0.61588 0.62647 0.62869 Beta virt. eigenvalues -- 0.66674 0.67586 0.67863 0.69332 0.69891 Beta virt. eigenvalues -- 0.71320 0.73374 0.74211 0.74990 0.77679 Beta virt. eigenvalues -- 0.78045 0.79860 0.81496 0.82651 0.84043 Beta virt. eigenvalues -- 0.84653 0.85027 0.86783 0.86961 0.89104 Beta virt. eigenvalues -- 0.89988 0.90091 0.90678 0.96156 0.99641 Beta virt. eigenvalues -- 0.99701 1.02715 1.06470 1.07086 1.07656 Beta virt. eigenvalues -- 1.10627 1.11621 1.12923 1.15782 1.18707 Beta virt. eigenvalues -- 1.18988 1.21142 1.38288 1.43299 1.53756 Beta virt. eigenvalues -- 1.60555 1.66044 1.74620 1.81426 2.08295 Beta virt. eigenvalues -- 2.87146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478417 0.057376 0.106253 0.021863 0.003460 0.019499 2 Ag 0.057376 18.444341 0.084283 0.068392 0.065156 0.064950 3 Ag 0.106253 0.084283 18.837610 0.123349 0.018996 0.001153 4 Ag 0.021863 0.068392 0.123349 18.801041 0.126268 -0.012831 5 Ag 0.003460 0.065156 0.018996 0.126268 18.609783 0.136905 6 Ag 0.019499 0.064950 0.001153 -0.012831 0.136905 18.750816 7 Ag 0.115649 0.079166 -0.004965 0.002057 0.015399 0.107879 8 N 0.078587 0.016708 -0.014081 -0.001224 0.000268 -0.000996 9 C -0.014840 -0.001794 -0.006993 -0.000187 -0.000014 0.000756 10 C 0.001260 0.001784 -0.000609 -0.000016 0.000009 -0.000112 11 C -0.005425 -0.000548 0.000997 0.000020 -0.000001 0.000022 12 C 0.001305 0.001882 -0.001990 -0.000128 0.000009 -0.000008 13 C -0.015105 -0.002004 0.008480 0.000660 -0.000011 -0.000226 14 H 0.000989 0.000084 -0.000172 -0.000001 0.000000 -0.000001 15 H 0.005450 -0.004273 0.001545 -0.000048 -0.000019 0.000723 16 H 0.001869 -0.000189 0.000337 0.000003 -0.000001 -0.000007 17 H 0.001980 -0.000194 -0.000561 -0.000004 -0.000001 0.000003 18 H 0.005641 -0.004564 0.008591 0.000877 -0.000022 -0.000048 7 8 9 10 11 12 1 Ag 0.115649 0.078587 -0.014840 0.001260 -0.005425 0.001305 2 Ag 0.079166 0.016708 -0.001794 0.001784 -0.000548 0.001882 3 Ag -0.004965 -0.014081 -0.006993 -0.000609 0.000997 -0.001990 4 Ag 0.002057 -0.001224 -0.000187 -0.000016 0.000020 -0.000128 5 Ag 0.015399 0.000268 -0.000014 0.000009 -0.000001 0.000009 6 Ag 0.107879 -0.000996 0.000756 -0.000112 0.000022 -0.000008 7 Ag 18.788365 -0.013288 0.009569 -0.001803 0.001062 -0.000611 8 N -0.013288 6.390753 0.441688 -0.045506 -0.033893 -0.046503 9 C 0.009569 0.441688 5.263919 0.452999 -0.069803 -0.023258 10 C -0.001803 -0.045506 0.452999 5.072942 0.523607 -0.056252 11 C 0.001062 -0.033893 -0.069803 0.523607 5.000899 0.522208 12 C -0.000611 -0.046503 -0.023258 -0.056252 0.522208 5.090989 13 C -0.007016 0.443422 -0.194726 -0.022766 -0.070904 0.451230 14 H -0.000180 -0.000135 0.004089 -0.023364 0.324094 -0.025539 15 H 0.006944 -0.025185 0.328326 -0.044015 0.004760 -0.001010 16 H -0.000602 0.003437 -0.017057 0.317971 -0.019025 0.004139 17 H 0.000346 0.003543 0.000644 0.004187 -0.018286 0.314612 18 H 0.001519 -0.024545 0.006249 -0.001103 0.004664 -0.046229 13 14 15 16 17 18 1 Ag -0.015105 0.000989 0.005450 0.001869 0.001980 0.005641 2 Ag -0.002004 0.000084 -0.004273 -0.000189 -0.000194 -0.004564 3 Ag 0.008480 -0.000172 0.001545 0.000337 -0.000561 0.008591 4 Ag 0.000660 -0.000001 -0.000048 0.000003 -0.000004 0.000877 5 Ag -0.000011 0.000000 -0.000019 -0.000001 -0.000001 -0.000022 6 Ag -0.000226 -0.000001 0.000723 -0.000007 0.000003 -0.000048 7 Ag -0.007016 -0.000180 0.006944 -0.000602 0.000346 0.001519 8 N 0.443422 -0.000135 -0.025185 0.003437 0.003543 -0.024545 9 C -0.194726 0.004089 0.328326 -0.017057 0.000644 0.006249 10 C -0.022766 -0.023364 -0.044015 0.317971 0.004187 -0.001103 11 C -0.070904 0.324094 0.004760 -0.019025 -0.018286 0.004664 12 C 0.451230 -0.025539 -0.001010 0.004139 0.314612 -0.046229 13 C 5.271567 0.003930 0.006018 0.000699 -0.017376 0.326097 14 H 0.003930 0.474441 -0.000064 -0.001618 -0.001546 -0.000067 15 H 0.006018 -0.000064 0.462240 0.001385 0.000002 -0.000094 16 H 0.000699 -0.001618 0.001385 0.461192 -0.000082 0.000002 17 H -0.017376 -0.001546 0.000002 -0.000082 0.476658 0.001650 18 H 0.326097 -0.000067 -0.000094 0.000002 0.001650 0.471389 Mulliken atomic charges: 1 1 Ag 0.135771 2 Ag 0.129446 3 Ag -0.162223 4 Ag -0.130091 5 Ag 0.023816 6 Ag -0.068478 7 Ag -0.099490 8 N -0.173049 9 C -0.179567 10 C -0.179213 11 C -0.164448 12 C -0.184845 13 C -0.181971 14 H 0.245060 15 H 0.257315 16 H 0.247548 17 H 0.234425 18 H 0.249993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135771 2 Ag 0.129446 3 Ag -0.162223 4 Ag -0.130091 5 Ag 0.023816 6 Ag -0.068478 7 Ag -0.099490 8 N -0.173049 9 C 0.077747 10 C 0.068336 11 C 0.080612 12 C 0.049580 13 C 0.068022 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 -0.009889 -0.010714 0.007906 0.000489 0.001411 0.000748 2 Ag -0.010714 0.012943 -0.002582 -0.008794 -0.008881 -0.011367 3 Ag 0.007906 -0.002582 0.297429 -0.007340 -0.000249 -0.003382 4 Ag 0.000489 -0.008794 -0.007340 0.300206 0.011489 -0.022131 5 Ag 0.001411 -0.008881 -0.000249 0.011489 -0.036558 0.025642 6 Ag 0.000748 -0.011367 -0.003382 -0.022131 0.025642 0.277222 7 Ag 0.016593 -0.006550 -0.022106 -0.002401 0.000459 -0.019395 8 N 0.002622 0.000189 0.000558 0.000100 -0.000025 0.000081 9 C -0.001520 0.000124 0.001294 0.000079 -0.000011 -0.000146 10 C 0.000109 -0.000005 -0.000289 -0.000010 0.000000 0.000017 11 C -0.000014 0.000001 -0.000031 0.000000 0.000000 0.000000 12 C 0.000033 0.000026 0.000736 0.000026 0.000000 -0.000006 13 C -0.000893 -0.000116 -0.007651 -0.000241 -0.000009 0.000042 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000316 0.000020 -0.000321 -0.000025 0.000007 0.000043 16 H -0.000019 -0.000001 -0.000013 0.000000 0.000000 0.000001 17 H -0.000033 0.000001 0.000093 0.000002 0.000000 0.000000 18 H 0.000118 0.000106 0.003358 0.000080 0.000007 -0.000014 7 8 9 10 11 12 1 Ag 0.016593 0.002622 -0.001520 0.000109 -0.000014 0.000033 2 Ag -0.006550 0.000189 0.000124 -0.000005 0.000001 0.000026 3 Ag -0.022106 0.000558 0.001294 -0.000289 -0.000031 0.000736 4 Ag -0.002401 0.000100 0.000079 -0.000010 0.000000 0.000026 5 Ag 0.000459 -0.000025 -0.000011 0.000000 0.000000 0.000000 6 Ag -0.019395 0.000081 -0.000146 0.000017 0.000000 -0.000006 7 Ag 0.281534 0.000140 -0.006463 0.000596 -0.000017 -0.000296 8 N 0.000140 -0.000872 -0.001650 0.000285 -0.000004 0.000291 9 C -0.006463 -0.001650 0.012538 -0.001906 0.000143 0.000024 10 C 0.000596 0.000285 -0.001906 0.001112 -0.000082 -0.000213 11 C -0.000017 -0.000004 0.000143 -0.000082 0.000311 -0.000082 12 C -0.000296 0.000291 0.000024 -0.000213 -0.000082 0.001311 13 C 0.001483 -0.002061 0.000238 -0.000004 0.000168 -0.002270 14 H 0.000000 0.000000 -0.000005 0.000001 0.000007 0.000001 15 H 0.002745 0.000406 -0.002588 0.000236 -0.000020 -0.000037 16 H 0.000074 0.000009 -0.000194 0.000096 -0.000027 -0.000011 17 H -0.000014 0.000006 -0.000011 -0.000012 -0.000025 0.000100 18 H -0.000387 0.000460 0.000009 -0.000039 -0.000024 0.000346 13 14 15 16 17 18 1 Ag -0.000893 0.000005 0.000316 -0.000019 -0.000033 0.000118 2 Ag -0.000116 0.000000 0.000020 -0.000001 0.000001 0.000106 3 Ag -0.007651 0.000000 -0.000321 -0.000013 0.000093 0.003358 4 Ag -0.000241 0.000000 -0.000025 0.000000 0.000002 0.000080 5 Ag -0.000009 0.000000 0.000007 0.000000 0.000000 0.000007 6 Ag 0.000042 0.000000 0.000043 0.000001 0.000000 -0.000014 7 Ag 0.001483 0.000000 0.002745 0.000074 -0.000014 -0.000387 8 N -0.002061 0.000000 0.000406 0.000009 0.000006 0.000460 9 C 0.000238 -0.000005 -0.002588 -0.000194 -0.000011 0.000009 10 C -0.000004 0.000001 0.000236 0.000096 -0.000012 -0.000039 11 C 0.000168 0.000007 -0.000020 -0.000027 -0.000025 -0.000024 12 C -0.002270 0.000001 -0.000037 -0.000011 0.000100 0.000346 13 C 0.014625 -0.000006 0.000008 -0.000012 -0.000207 -0.003131 14 H -0.000006 -0.000021 0.000000 0.000001 0.000001 0.000000 15 H 0.000008 0.000000 0.000100 0.000035 0.000000 -0.000005 16 H -0.000012 0.000001 0.000035 0.000084 0.000000 0.000000 17 H -0.000207 0.000001 0.000000 0.000000 0.000085 0.000037 18 H -0.003131 0.000000 -0.000005 0.000000 0.000037 0.000274 Mulliken atomic spin densities: 1 1 Ag 0.007268 2 Ag -0.035599 3 Ag 0.267409 4 Ag 0.271528 5 Ag -0.006717 6 Ag 0.247354 7 Ag 0.245995 8 N 0.000534 9 C -0.000045 10 C -0.000107 11 C 0.000303 12 C -0.000022 13 C -0.000038 14 H -0.000018 15 H 0.000919 16 H 0.000020 17 H 0.000024 18 H 0.001194 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376295 2 Ag 0.238825 3 Ag -0.209019 4 Ag -0.162699 5 Ag 0.031640 6 Ag -0.072526 7 Ag -0.128993 8 N -0.466967 9 C 0.094738 10 C -0.109229 11 C 0.071855 12 C -0.115666 13 C 0.087151 14 H 0.049349 15 H 0.107849 16 H 0.058775 17 H 0.046432 18 H 0.102191 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376295 2 Ag 0.238825 3 Ag -0.209019 4 Ag -0.162699 5 Ag 0.031640 6 Ag -0.072526 7 Ag -0.128993 8 N -0.466967 9 C 0.202587 10 C -0.050454 11 C 0.121204 12 C -0.069234 13 C 0.189341 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): = 9374.0053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3301 Y= -2.4263 Z= -0.0149 Tot= 8.6763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1466 YY= -169.1421 ZZ= -180.2856 XY= -0.0772 XZ= 0.4405 YZ= 1.1372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0448 YY= -12.9507 ZZ= -24.0941 XY= -0.0772 XZ= 0.4405 YZ= 1.1372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.3878 YYY= -33.1999 ZZZ= 0.0489 XYY= 57.6509 XXY= -22.0380 XXZ= -0.4358 XZZ= 113.1041 YZZ= -3.5758 YYZ= 0.0091 XYZ= -6.8656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7634.7297 YYYY= -3251.3760 ZZZZ= -253.3432 XXXY= 37.6280 XXXZ= 8.3289 YYYX= -14.2797 YYYZ= -2.7332 ZZZX= 1.3713 ZZZY= -9.5540 XXYY= -2170.6030 XXZZ= -1995.3121 YYZZ= -610.3570 XXYZ= 48.2965 YYXZ= 4.7100 ZZXY= -1.2250 N-N= 1.826391448030D+03 E-N=-6.422393645925D+03 KE= 6.245696402356D+02 Exact polarizability: 559.046 0.429 506.622 -2.076 2.587 192.284 Approx polarizability:1013.086 -0.7901178.439 -3.018 6.883 345.106 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00019 0.00007 0.00006 2 Ag(107 0.00000 0.00023 0.00008 0.00008 3 Ag(107 0.00002 -0.00353 -0.00126 -0.00118 4 Ag(107 0.00002 -0.00420 -0.00150 -0.00140 5 Ag(107 0.00000 0.00072 0.00026 0.00024 6 Ag(107 0.00002 -0.00405 -0.00145 -0.00135 7 Ag(107 0.00002 -0.00359 -0.00128 -0.00120 8 N(14) -0.00110 -0.35511 -0.12671 -0.11845 9 C(13) 0.00357 4.00904 1.43053 1.33727 10 C(13) 0.00042 0.46945 0.16751 0.15659 11 C(13) 0.00006 0.06861 0.02448 0.02288 12 C(13) 0.00046 0.51596 0.18411 0.17211 13 C(13) 0.00421 4.73511 1.68961 1.57946 14 H(1) 0.00000 -0.01662 -0.00593 -0.00554 15 H(1) 0.00005 0.22523 0.08037 0.07513 16 H(1) 0.00000 0.00862 0.00307 0.00287 17 H(1) 0.00000 0.00099 0.00035 0.00033 18 H(1) 0.00005 0.21105 0.07531 0.07040 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007350 0.012377 -0.005027 2 Atom 0.012247 0.009745 -0.021992 3 Atom -0.002257 -0.000738 0.002995 4 Atom -0.003973 0.000144 0.003830 5 Atom -0.007298 0.013293 -0.005995 6 Atom -0.004201 0.002256 0.001945 7 Atom -0.002890 0.001118 0.001772 8 Atom 0.000217 0.001343 -0.001560 9 Atom 0.001672 0.000380 -0.002051 10 Atom 0.001387 -0.000390 -0.000997 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001519 -0.000457 -0.001062 13 Atom 0.001790 0.000404 -0.002195 14 Atom 0.000472 -0.000188 -0.000285 15 Atom 0.002728 -0.000572 -0.002155 16 Atom 0.000674 -0.000241 -0.000433 17 Atom 0.000712 -0.000259 -0.000453 18 Atom 0.002808 -0.000521 -0.002287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000902 -0.000144 0.002409 2 Atom 0.000304 0.000059 -0.000170 3 Atom 0.004330 0.002126 -0.001267 4 Atom -0.004278 0.002374 0.001376 5 Atom 0.001198 -0.000237 -0.002832 6 Atom 0.007402 -0.002387 0.001122 7 Atom -0.006581 -0.002075 -0.001229 8 Atom -0.000003 0.000013 0.000323 9 Atom -0.002339 -0.000292 0.000313 10 Atom 0.000142 0.000035 0.000072 11 Atom 0.000025 0.000002 0.000042 12 Atom -0.000114 -0.000022 0.000071 13 Atom 0.002697 0.000342 0.000341 14 Atom 0.000012 0.000001 0.000009 15 Atom -0.000700 -0.000022 0.000182 16 Atom 0.000195 0.000031 0.000022 17 Atom -0.000170 -0.000029 0.000022 18 Atom 0.001000 0.000053 0.000201 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 0.160 0.057 0.053 0.9989 0.0435 0.0166 1 Ag(107 Bbb -0.0054 0.116 0.041 0.039 -0.0106 -0.1352 0.9908 Bcc 0.0127 -0.277 -0.099 -0.092 -0.0454 0.9899 0.1346 Baa -0.0220 0.477 0.170 0.159 -0.0018 0.0054 1.0000 2 Ag(107 Bbb 0.0097 -0.211 -0.075 -0.070 -0.1188 0.9929 -0.0055 Bcc 0.0123 -0.267 -0.095 -0.089 0.9929 0.1188 0.0011 Baa -0.0065 0.142 0.050 0.047 0.7483 -0.6148 -0.2490 3 Ag(107 Bbb 0.0027 -0.059 -0.021 -0.020 0.5074 0.7724 -0.3820 Bcc 0.0038 -0.082 -0.029 -0.027 0.4272 0.1595 0.8900 Baa -0.0073 0.159 0.057 0.053 0.8234 0.5148 -0.2385 4 Ag(107 Bbb 0.0028 -0.061 -0.022 -0.020 -0.5179 0.8537 0.0548 Bcc 0.0045 -0.098 -0.035 -0.033 0.2318 0.0784 0.9696 Baa -0.0074 0.160 0.057 0.053 0.9962 -0.0477 0.0732 5 Ag(107 Bbb -0.0064 0.139 0.050 0.046 -0.0656 0.1460 0.9871 Bcc 0.0138 -0.299 -0.107 -0.100 0.0578 0.9881 -0.1423 Baa -0.0096 0.209 0.075 0.070 0.8187 -0.5303 0.2201 6 Ag(107 Bbb 0.0025 -0.054 -0.019 -0.018 -0.1412 0.1856 0.9724 Bcc 0.0071 -0.155 -0.055 -0.052 0.5566 0.8272 -0.0771 Baa -0.0083 0.181 0.065 0.060 0.7842 0.5760 0.2310 7 Ag(107 Bbb 0.0023 -0.050 -0.018 -0.017 -0.1464 -0.1900 0.9708 Bcc 0.0060 -0.130 -0.047 -0.043 -0.6030 0.7951 0.0647 Baa -0.0016 -0.062 -0.022 -0.021 -0.0072 -0.1092 0.9940 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 0.0009 0.0074 Bcc 0.0014 0.053 0.019 0.018 -0.0017 0.9940 0.1092 Baa -0.0021 -0.281 -0.100 -0.094 -0.0031 -0.1286 0.9917 9 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 0.6096 0.7859 0.1038 Bcc 0.0035 0.468 0.167 0.156 0.7927 -0.6049 -0.0760 Baa -0.0010 -0.135 -0.048 -0.045 -0.0078 -0.1152 0.9933 10 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 -0.0812 0.9901 0.1142 Bcc 0.0014 0.188 0.067 0.063 0.9967 0.0797 0.0171 Baa -0.0005 -0.062 -0.022 -0.021 -0.0003 -0.0865 0.9963 11 C(13) Bbb 0.0000 0.004 0.001 0.001 -0.0620 0.9943 0.0863 Bcc 0.0004 0.058 0.021 0.019 0.9981 0.0617 0.0057 Baa -0.0011 -0.144 -0.051 -0.048 0.0035 -0.1145 0.9934 12 C(13) Bbb -0.0005 -0.061 -0.022 -0.020 0.0587 0.9917 0.1141 Bcc 0.0015 0.205 0.073 0.068 0.9983 -0.0580 -0.0102 Baa -0.0022 -0.300 -0.107 -0.100 0.0044 -0.1324 0.9912 13 C(13) Bbb -0.0017 -0.226 -0.080 -0.075 -0.6166 0.7800 0.1069 Bcc 0.0039 0.526 0.188 0.175 0.7873 0.6116 0.0782 Baa -0.0003 -0.152 -0.054 -0.051 -0.0002 -0.0939 0.9956 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 -0.0185 0.9954 0.0939 Bcc 0.0005 0.252 0.090 0.084 0.9998 0.0184 0.0019 Baa -0.0022 -1.161 -0.414 -0.387 -0.0125 -0.1181 0.9929 15 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 0.1997 0.9727 0.1182 Bcc 0.0029 1.532 0.547 0.511 0.9798 -0.1998 -0.0115 Baa -0.0004 -0.233 -0.083 -0.078 -0.0104 -0.1009 0.9948 16 H(1) Bbb -0.0003 -0.149 -0.053 -0.050 -0.2021 0.9746 0.0968 Bcc 0.0007 0.382 0.136 0.127 0.9793 0.2000 0.0305 Baa -0.0005 -0.243 -0.087 -0.081 0.0101 -0.1009 0.9948 17 H(1) Bbb -0.0003 -0.153 -0.055 -0.051 0.1698 0.9806 0.0977 Bcc 0.0007 0.396 0.141 0.132 0.9854 -0.1679 -0.0270 Baa -0.0023 -1.233 -0.440 -0.411 0.0129 -0.1188 0.9928 18 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.2684 0.9561 0.1179 Bcc 0.0031 1.647 0.588 0.549 0.9632 0.2680 0.0196 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 18:32:05 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-3.27732005D+00-9.54564578D-01-5.88124205D-03 Polarizability= 5.59045601D+02 4.29326278D-01 5.06621959D+02 -2.07638431D+00 2.58713199D+00 1.92284171D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012317 -0.000275341 -0.000010220 2 47 -0.000000771 -0.000756234 -0.000011684 3 47 -0.000172799 0.000514194 0.000030261 4 47 0.000018765 0.000514634 -0.000040185 5 47 0.000019400 -0.000400764 0.000046597 6 47 -0.000000481 0.000394806 -0.000035497 7 47 0.000144593 0.000399933 0.000024505 8 7 0.000007916 0.000404959 0.000026058 9 6 0.000308622 -0.000176552 -0.000024280 10 6 -0.000414945 -0.000102604 -0.000039880 11 6 -0.000000740 -0.000163496 -0.000043795 12 6 0.000414017 -0.000103097 -0.000044702 13 6 -0.000298957 -0.000158173 -0.000023140 14 1 -0.000000495 -0.000205207 0.000009674 15 1 -0.000221257 -0.000012215 0.000021254 16 1 0.000090723 0.000049095 0.000044359 17 1 -0.000096929 0.000072120 0.000047804 18 1 0.000215654 0.000003942 0.000022871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756234 RMS 0.000222934 Leave Link 716 at Wed Jul 16 18:32:16 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 16 18:32:27 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3914609115 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 18:32:38 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 18:32:55 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.3914737928 hartrees. Leave Link 303 at Wed Jul 16 18:33:06 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. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 18:33:17 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.86614094848 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86614094848 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 6.57D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.041 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.20D-04 MaxDP=1.86D-02 OVMax= 8.06D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86644559722 Delta-E= -0.000304648739 Rises=F Damp=T DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86644559722 IErMin= 2 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.195D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D+00 0.119D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=5.68D-03 DE=-3.05D-04 OVMax= 3.50D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.86698936666 Delta-E= -0.000543769440 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86698936666 IErMin= 3 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.274D-01 0.486D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.485D+00 0.543D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=1.00D-03 DE=-5.44D-04 OVMax= 5.38D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86703970679 Delta-E= -0.000050340128 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86703970679 IErMin= 4 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-01-0.466D-01 0.518D-01 0.940D+00 Coeff: 0.547D-01-0.466D-01 0.518D-01 0.940D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.96D-04 DE=-5.03D-05 OVMax= 1.89D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.86704144137 Delta-E= -0.000001734585 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86704144137 IErMin= 5 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-01-0.557D-01-0.137D-01 0.304D+00 0.731D+00 Coeff: 0.342D-01-0.557D-01-0.137D-01 0.304D+00 0.731D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=2.09D-04 DE=-1.73D-06 OVMax= 8.93D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86704190870 Delta-E= -0.000000467334 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86704190870 IErMin= 6 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.338D-01-0.150D-01 0.107D+00 0.463D+00 0.460D+00 Coeff: 0.185D-01-0.338D-01-0.150D-01 0.107D+00 0.463D+00 0.460D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=9.86D-05 DE=-4.67D-07 OVMax= 3.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86704201923 Delta-E= -0.000000110522 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86704201923 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.156D-02-0.379D-02-0.682D-01-0.271D-01 0.280D+00 Coeff-Com: 0.820D+00 Coeff: -0.230D-02 0.156D-02-0.379D-02-0.682D-01-0.271D-01 0.280D+00 Coeff: 0.820D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=1.30D-04 DE=-1.11D-07 OVMax= 5.69D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86704207759 Delta-E= -0.000000058365 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86704207759 IErMin= 8 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.717D-02 0.139D-02-0.590D-01-0.975D-01 0.624D-01 Coeff-Com: 0.444D+00 0.646D+00 Coeff: -0.460D-02 0.717D-02 0.139D-02-0.590D-01-0.975D-01 0.624D-01 Coeff: 0.444D+00 0.646D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=5.16D-05 DE=-5.84D-08 OVMax= 2.80D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86704209023 Delta-E= -0.000000012642 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86704209023 IErMin= 9 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 8.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.310D-02 0.222D-02-0.498D-02-0.439D-01-0.697D-01 Coeff-Com: -0.407D-01 0.400D+00 0.755D+00 Coeff: -0.152D-02 0.310D-02 0.222D-02-0.498D-02-0.439D-01-0.697D-01 Coeff: -0.407D-01 0.400D+00 0.755D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.28D-05 DE=-1.26D-08 OVMax= 2.40D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86704209526 Delta-E= -0.000000005027 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86704209526 IErMin=10 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.674D-04 0.685D-03 0.559D-02-0.368D-02-0.332D-01 Coeff-Com: -0.819D-01 0.330D-01 0.298D+00 0.781D+00 Coeff: 0.157D-03 0.674D-04 0.685D-03 0.559D-02-0.368D-02-0.332D-01 Coeff: -0.819D-01 0.330D-01 0.298D+00 0.781D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=1.86D-05 DE=-5.03D-09 OVMax= 1.19D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.86704209643 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86704209643 IErMin=11 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-03-0.982D-03-0.272D-03 0.536D-02 0.977D-02 0.731D-03 Coeff-Com: -0.351D-01-0.958D-01-0.416D-01 0.411D+00 0.746D+00 Coeff: 0.605D-03-0.982D-03-0.272D-03 0.536D-02 0.977D-02 0.731D-03 Coeff: -0.351D-01-0.958D-01-0.416D-01 0.411D+00 0.746D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.23D-05 DE=-1.16D-09 OVMax= 8.17D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86704209687 Delta-E= -0.000000000443 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86704209687 IErMin=12 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-04-0.214D-03-0.205D-03-0.127D-02 0.194D-02 0.114D-01 Coeff-Com: 0.238D-01-0.222D-01-0.103D+00-0.208D+00 0.171D+00 0.113D+01 Coeff: 0.799D-04-0.214D-03-0.205D-03-0.127D-02 0.194D-02 0.114D-01 Coeff: 0.238D-01-0.222D-01-0.103D+00-0.208D+00 0.171D+00 0.113D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=7.28D-06 DE=-4.43D-10 OVMax= 6.20D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86704209702 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86704209702 IErMin=13 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.807D-04-0.286D-04-0.165D-02-0.115D-02 0.553D-02 Coeff-Com: 0.192D-01 0.769D-02-0.442D-01-0.196D+00-0.824D-01 0.598D+00 Coeff-Com: 0.695D+00 Coeff: -0.701D-04 0.807D-04-0.286D-04-0.165D-02-0.115D-02 0.553D-02 Coeff: 0.192D-01 0.769D-02-0.442D-01-0.196D+00-0.824D-01 0.598D+00 Coeff: 0.695D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=3.32D-06 DE=-1.49D-10 OVMax= 2.41D-05 Cycle 14 Pass 1 IDiag 1: E= -1268.86704209703 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86704209703 IErMin=14 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 9.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.110D-03 0.396D-04-0.872D-03-0.126D-02 0.667D-03 Coeff-Com: 0.680D-02 0.122D-01-0.307D-02-0.857D-01-0.974D-01 0.119D+00 Coeff-Com: 0.421D+00 0.629D+00 Coeff: -0.670D-04 0.110D-03 0.396D-04-0.872D-03-0.126D-02 0.667D-03 Coeff: 0.680D-02 0.122D-01-0.307D-02-0.857D-01-0.974D-01 0.119D+00 Coeff: 0.421D+00 0.629D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=1.26D-06 DE=-1.64D-11 OVMax= 9.47D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86704209707 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.86704209707 IErMin=15 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.312D-04 0.234D-04-0.867D-05-0.352D-03-0.113D-02 Coeff-Com: -0.153D-02 0.423D-02 0.101D-01 0.886D-02-0.240D-01-0.100D+00 Coeff-Com: 0.563D-01 0.266D+00 0.781D+00 Coeff: -0.143D-04 0.312D-04 0.234D-04-0.867D-05-0.352D-03-0.113D-02 Coeff: -0.153D-02 0.423D-02 0.101D-01 0.886D-02-0.240D-01-0.100D+00 Coeff: 0.563D-01 0.266D+00 0.781D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=3.40D-07 DE=-3.46D-11 OVMax= 2.56D-06 Cycle 16 Pass 1 IDiag 1: E= -1268.86704209705 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 7.70D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1268.86704209707 IErMin=16 ErrMin= 7.70D-09 ErrMax= 7.70D-09 EMaxC= 1.00D-01 BMatC= 5.65D-14 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.667D-05 0.614D-05 0.591D-04-0.539D-04-0.534D-03 Coeff-Com: -0.124D-02 0.891D-03 0.498D-02 0.116D-01-0.200D-02-0.589D-01 Coeff-Com: -0.732D-02 0.771D-01 0.389D+00 0.586D+00 Coeff: -0.225D-05 0.667D-05 0.614D-05 0.591D-04-0.539D-04-0.534D-03 Coeff: -0.124D-02 0.891D-03 0.498D-02 0.116D-01-0.200D-02-0.589D-01 Coeff: -0.732D-02 0.771D-01 0.389D+00 0.586D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.42D-09 MaxDP=4.25D-08 DE= 1.73D-11 OVMax= 1.78D-07 SCF Done: E(UB+HF-LYP) = -1268.86704210 A.U. after 16 cycles Convg = 0.1418D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245696409006D+02 PE=-6.422393690065D+03 EE= 2.702565533274D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 18:37:28 2008, MaxMem= 1009254400 cpu: 956.0 (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 smallest alpha delta epsilon is 0.40872057D-01 **** Warning!!: The smallest beta delta epsilon is 0.95385696D-01 Leave Link 801 at Wed Jul 16 18:37:39 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 18:38:01 2008, MaxMem= 1009254400 cpu: 45.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 18:38:12 2008, MaxMem= 1009254400 cpu: 2.4 (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 18:49:47 2008, MaxMem= 1009254400 cpu: 2730.0 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.559048D+03 2 -0.472437D+00 0.506623D+03 3 0.197127D+01 0.258484D+01 0.192280D+03 Isotropic polarizability for W= 0.000000 419.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 18:59:38 2008, MaxMem= 1009254400 cpu: 2312.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39209 -10.27167 -10.27013 -10.25446 -10.24605 Alpha occ. eigenvalues -- -10.24374 -3.60423 -3.59434 -3.59093 -3.58787 Alpha occ. eigenvalues -- -3.58744 -3.58714 -3.58659 -2.24436 -2.24413 Alpha occ. eigenvalues -- -2.23895 -2.23389 -2.23289 -2.23169 -2.23110 Alpha occ. eigenvalues -- -2.23083 -2.22741 -2.22727 -2.22699 -2.22685 Alpha occ. eigenvalues -- -2.22650 -2.22630 -2.22602 -2.22537 -2.22479 Alpha occ. eigenvalues -- -2.22417 -2.22359 -2.22354 -2.22279 -0.99240 Alpha occ. eigenvalues -- -0.84536 -0.80624 -0.67367 -0.66863 -0.56990 Alpha occ. eigenvalues -- -0.52284 -0.50958 -0.47374 -0.45231 -0.43915 Alpha occ. eigenvalues -- -0.40651 -0.37243 -0.36827 -0.36219 -0.34975 Alpha occ. eigenvalues -- -0.34754 -0.34529 -0.34486 -0.34244 -0.33973 Alpha occ. eigenvalues -- -0.33476 -0.33208 -0.33123 -0.33000 -0.32985 Alpha occ. eigenvalues -- -0.32618 -0.32570 -0.32362 -0.32203 -0.31716 Alpha occ. eigenvalues -- -0.30872 -0.30781 -0.30718 -0.30651 -0.30600 Alpha occ. eigenvalues -- -0.30553 -0.30455 -0.30443 -0.30362 -0.30205 Alpha occ. eigenvalues -- -0.30099 -0.30060 -0.30024 -0.29973 -0.29672 Alpha occ. eigenvalues -- -0.29042 -0.28978 -0.28901 -0.27363 -0.25877 Alpha occ. eigenvalues -- -0.19939 -0.19554 -0.12839 Alpha virt. eigenvalues -- -0.08752 -0.07427 -0.06772 -0.05553 -0.04533 Alpha virt. eigenvalues -- -0.03052 -0.02055 -0.01287 -0.00345 -0.00272 Alpha virt. eigenvalues -- 0.00262 0.02769 0.03224 0.03606 0.03878 Alpha virt. eigenvalues -- 0.04198 0.04922 0.05152 0.05313 0.05933 Alpha virt. eigenvalues -- 0.06405 0.07317 0.07568 0.08506 0.08684 Alpha virt. eigenvalues -- 0.08732 0.09141 0.09858 0.09975 0.10692 Alpha virt. eigenvalues -- 0.10928 0.11386 0.11945 0.12162 0.12655 Alpha virt. eigenvalues -- 0.13331 0.14118 0.14261 0.14411 0.14679 Alpha virt. eigenvalues -- 0.15972 0.17607 0.17654 0.18490 0.18952 Alpha virt. eigenvalues -- 0.21259 0.21478 0.22429 0.22990 0.24410 Alpha virt. eigenvalues -- 0.24463 0.26545 0.27798 0.28823 0.29132 Alpha virt. eigenvalues -- 0.30394 0.32486 0.33567 0.34877 0.36036 Alpha virt. eigenvalues -- 0.36186 0.36476 0.38951 0.39179 0.39986 Alpha virt. eigenvalues -- 0.41309 0.41815 0.44086 0.44379 0.47820 Alpha virt. eigenvalues -- 0.49457 0.49729 0.50039 0.54036 0.54538 Alpha virt. eigenvalues -- 0.54837 0.55942 0.58889 0.59003 0.59927 Alpha virt. eigenvalues -- 0.61115 0.61411 0.62558 0.62662 0.66325 Alpha virt. eigenvalues -- 0.67422 0.67826 0.69279 0.69644 0.70979 Alpha virt. eigenvalues -- 0.73184 0.73940 0.74816 0.77612 0.77787 Alpha virt. eigenvalues -- 0.79669 0.81335 0.82447 0.83933 0.84346 Alpha virt. eigenvalues -- 0.84826 0.86631 0.86659 0.88963 0.89894 Alpha virt. eigenvalues -- 0.90032 0.90557 0.95981 0.99339 0.99459 Alpha virt. eigenvalues -- 1.02714 1.06463 1.06863 1.07613 1.10546 Alpha virt. eigenvalues -- 1.11534 1.12931 1.15632 1.18689 1.18956 Alpha virt. eigenvalues -- 1.21071 1.38319 1.43283 1.53610 1.60377 Alpha virt. eigenvalues -- 1.66010 1.74545 1.81368 2.08147 2.87124 Beta occ. eigenvalues -- -14.39212 -10.27159 -10.27006 -10.25446 -10.24604 Beta occ. eigenvalues -- -10.24374 -3.60309 -3.59439 -3.59099 -3.58752 Beta occ. eigenvalues -- -3.58713 -3.58679 -3.58627 -2.24279 -2.24255 Beta occ. eigenvalues -- -2.23856 -2.23380 -2.23302 -2.23180 -2.23119 Beta occ. eigenvalues -- -2.23068 -2.22753 -2.22713 -2.22685 -2.22671 Beta occ. eigenvalues -- -2.22636 -2.22612 -2.22584 -2.22520 -2.22462 Beta occ. eigenvalues -- -2.22390 -2.22335 -2.22330 -2.22257 -0.99238 Beta occ. eigenvalues -- -0.84535 -0.80615 -0.67360 -0.66856 -0.56979 Beta occ. eigenvalues -- -0.52278 -0.50950 -0.47362 -0.45229 -0.43914 Beta occ. eigenvalues -- -0.40646 -0.37243 -0.36635 -0.36166 -0.34951 Beta occ. eigenvalues -- -0.34688 -0.34445 -0.34362 -0.34190 -0.33835 Beta occ. eigenvalues -- -0.33465 -0.33087 -0.33031 -0.32904 -0.32867 Beta occ. eigenvalues -- -0.32509 -0.32502 -0.32308 -0.32099 -0.31641 Beta occ. eigenvalues -- -0.30797 -0.30729 -0.30644 -0.30595 -0.30526 Beta occ. eigenvalues -- -0.30487 -0.30442 -0.30381 -0.30245 -0.30098 Beta occ. eigenvalues -- -0.30025 -0.29984 -0.29953 -0.29928 -0.29613 Beta occ. eigenvalues -- -0.28955 -0.28919 -0.28672 -0.27264 -0.25642 Beta occ. eigenvalues -- -0.19229 -0.18788 Beta virt. eigenvalues -- -0.09250 -0.08526 -0.07425 -0.06298 -0.05551 Beta virt. eigenvalues -- -0.04372 -0.02277 -0.01290 -0.01018 -0.00149 Beta virt. eigenvalues -- -0.00062 0.00386 0.03052 0.03325 0.03856 Beta virt. eigenvalues -- 0.03986 0.04215 0.04910 0.05254 0.05461 Beta virt. eigenvalues -- 0.06164 0.06573 0.07427 0.07636 0.08649 Beta virt. eigenvalues -- 0.08693 0.08825 0.09166 0.09845 0.10065 Beta virt. eigenvalues -- 0.10790 0.11070 0.11398 0.11959 0.12198 Beta virt. eigenvalues -- 0.12907 0.13655 0.14163 0.14356 0.14621 Beta virt. eigenvalues -- 0.14741 0.16039 0.17667 0.17898 0.18601 Beta virt. eigenvalues -- 0.19144 0.21416 0.21578 0.22555 0.23060 Beta virt. eigenvalues -- 0.24640 0.24870 0.26645 0.27816 0.29035 Beta virt. eigenvalues -- 0.29154 0.30746 0.32482 0.33690 0.34875 Beta virt. eigenvalues -- 0.36065 0.36220 0.36532 0.38936 0.39224 Beta virt. eigenvalues -- 0.39972 0.41330 0.41812 0.44098 0.44486 Beta virt. eigenvalues -- 0.47883 0.49816 0.49938 0.50088 0.54387 Beta virt. eigenvalues -- 0.54703 0.54956 0.56076 0.59055 0.59191 Beta virt. eigenvalues -- 0.60109 0.61224 0.61588 0.62647 0.62869 Beta virt. eigenvalues -- 0.66674 0.67585 0.67863 0.69332 0.69891 Beta virt. eigenvalues -- 0.71320 0.73374 0.74211 0.74990 0.77679 Beta virt. eigenvalues -- 0.78045 0.79860 0.81496 0.82651 0.84042 Beta virt. eigenvalues -- 0.84653 0.85027 0.86783 0.86961 0.89104 Beta virt. eigenvalues -- 0.89986 0.90093 0.90677 0.96156 0.99642 Beta virt. eigenvalues -- 0.99701 1.02715 1.06470 1.07086 1.07656 Beta virt. eigenvalues -- 1.10627 1.11621 1.12922 1.15782 1.18707 Beta virt. eigenvalues -- 1.18989 1.21142 1.38288 1.43299 1.53757 Beta virt. eigenvalues -- 1.60553 1.66045 1.74620 1.81426 2.08295 Beta virt. eigenvalues -- 2.87146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478404 0.057378 0.115610 0.019496 0.003462 0.021870 2 Ag 0.057378 18.444347 0.079183 0.064948 0.065154 0.068402 3 Ag 0.115610 0.079183 18.788474 0.107869 0.015397 0.002059 4 Ag 0.019496 0.064948 0.107869 18.750838 0.136951 -0.012829 5 Ag 0.003462 0.065154 0.015397 0.136951 18.609775 0.126214 6 Ag 0.021870 0.068402 0.002059 -0.012829 0.126214 18.800997 7 Ag 0.106289 0.084267 -0.004965 0.001154 0.019000 0.123362 8 N 0.078587 0.016708 -0.013285 -0.000995 0.000268 -0.001225 9 C -0.015104 -0.002008 -0.007014 -0.000226 -0.000011 0.000661 10 C 0.001307 0.001881 -0.000612 -0.000008 0.000009 -0.000127 11 C -0.005425 -0.000548 0.001061 0.000022 -0.000001 0.000020 12 C 0.001258 0.001784 -0.001803 -0.000112 0.000009 -0.000016 13 C -0.014841 -0.001790 0.009556 0.000755 -0.000014 -0.000186 14 H 0.000989 0.000083 -0.000180 -0.000001 0.000000 -0.000001 15 H 0.005637 -0.004561 0.001518 -0.000048 -0.000022 0.000877 16 H 0.001981 -0.000194 0.000346 0.000003 -0.000001 -0.000004 17 H 0.001868 -0.000190 -0.000601 -0.000007 -0.000001 0.000003 18 H 0.005454 -0.004276 0.006949 0.000723 -0.000019 -0.000048 7 8 9 10 11 12 1 Ag 0.106289 0.078587 -0.015104 0.001307 -0.005425 0.001258 2 Ag 0.084267 0.016708 -0.002008 0.001881 -0.000548 0.001784 3 Ag -0.004965 -0.013285 -0.007014 -0.000612 0.001061 -0.001803 4 Ag 0.001154 -0.000995 -0.000226 -0.000008 0.000022 -0.000112 5 Ag 0.019000 0.000268 -0.000011 0.000009 -0.000001 0.000009 6 Ag 0.123362 -0.001225 0.000661 -0.000127 0.000020 -0.000016 7 Ag 18.837506 -0.014086 0.008493 -0.001990 0.000998 -0.000608 8 N -0.014086 6.390752 0.443430 -0.046503 -0.033893 -0.045506 9 C 0.008493 0.443430 5.271557 0.451232 -0.070904 -0.022765 10 C -0.001990 -0.046503 0.451232 5.090990 0.522204 -0.056252 11 C 0.000998 -0.033893 -0.070904 0.522204 5.000898 0.523611 12 C -0.000608 -0.045506 -0.022765 -0.056252 0.523611 5.072941 13 C -0.006994 0.441680 -0.194726 -0.023260 -0.069803 0.452997 14 H -0.000172 -0.000135 0.003929 -0.025539 0.324094 -0.023364 15 H 0.008586 -0.024545 0.326101 -0.046231 0.004665 -0.001103 16 H -0.000562 0.003543 -0.017375 0.314611 -0.018287 0.004187 17 H 0.000337 0.003437 0.000699 0.004139 -0.019025 0.317971 18 H 0.001546 -0.025185 0.006017 -0.001010 0.004760 -0.044014 13 14 15 16 17 18 1 Ag -0.014841 0.000989 0.005637 0.001981 0.001868 0.005454 2 Ag -0.001790 0.000083 -0.004561 -0.000194 -0.000190 -0.004276 3 Ag 0.009556 -0.000180 0.001518 0.000346 -0.000601 0.006949 4 Ag 0.000755 -0.000001 -0.000048 0.000003 -0.000007 0.000723 5 Ag -0.000014 0.000000 -0.000022 -0.000001 -0.000001 -0.000019 6 Ag -0.000186 -0.000001 0.000877 -0.000004 0.000003 -0.000048 7 Ag -0.006994 -0.000172 0.008586 -0.000562 0.000337 0.001546 8 N 0.441680 -0.000135 -0.024545 0.003543 0.003437 -0.025185 9 C -0.194726 0.003929 0.326101 -0.017375 0.000699 0.006017 10 C -0.023260 -0.025539 -0.046231 0.314611 0.004139 -0.001010 11 C -0.069803 0.324094 0.004665 -0.018287 -0.019025 0.004760 12 C 0.452997 -0.023364 -0.001103 0.004187 0.317971 -0.044014 13 C 5.263932 0.004089 0.006250 0.000644 -0.017058 0.328322 14 H 0.004089 0.474440 -0.000067 -0.001546 -0.001618 -0.000064 15 H 0.006250 -0.000067 0.471397 0.001650 0.000002 -0.000094 16 H 0.000644 -0.001546 0.001650 0.476659 -0.000082 0.000002 17 H -0.017058 -0.001618 0.000002 -0.000082 0.461191 0.001385 18 H 0.328322 -0.000064 -0.000094 0.000002 0.001385 0.462235 Mulliken atomic charges: 1 1 Ag 0.135779 2 Ag 0.129428 3 Ag -0.099562 4 Ag -0.068534 5 Ag 0.023830 6 Ag -0.130028 7 Ag -0.162162 8 N -0.173048 9 C -0.181987 10 C -0.184842 11 C -0.164447 12 C -0.179215 13 C -0.179553 14 H 0.245061 15 H 0.249989 16 H 0.234425 17 H 0.247549 18 H 0.257317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135779 2 Ag 0.129428 3 Ag -0.099562 4 Ag -0.068534 5 Ag 0.023830 6 Ag -0.130028 7 Ag -0.162162 8 N -0.173048 9 C 0.068002 10 C 0.049583 11 C 0.080613 12 C 0.068334 13 C 0.077764 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 -0.009893 -0.010715 0.016576 0.000744 0.001411 0.000494 2 Ag -0.010715 0.012942 -0.006567 -0.011367 -0.008882 -0.008792 3 Ag 0.016576 -0.006567 0.281723 -0.019415 0.000460 -0.002403 4 Ag 0.000744 -0.011367 -0.019415 0.277149 0.025674 -0.022131 5 Ag 0.001411 -0.008882 0.000460 0.025674 -0.036547 0.011453 6 Ag 0.000494 -0.008792 -0.002403 -0.022131 0.011453 0.300283 7 Ag 0.007922 -0.002571 -0.022109 -0.003381 -0.000251 -0.007312 8 N 0.002622 0.000189 0.000142 0.000081 -0.000025 0.000100 9 C -0.000894 -0.000117 0.001483 0.000042 -0.000009 -0.000241 10 C 0.000033 0.000026 -0.000296 -0.000006 0.000000 0.000026 11 C -0.000014 0.000001 -0.000017 0.000000 0.000000 0.000000 12 C 0.000108 -0.000005 0.000596 0.000017 0.000000 -0.000010 13 C -0.001520 0.000125 -0.006470 -0.000146 -0.000011 0.000079 14 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000118 0.000106 -0.000387 -0.000014 0.000007 0.000080 16 H -0.000033 0.000001 -0.000014 0.000000 0.000000 0.000002 17 H -0.000019 -0.000001 0.000074 0.000001 0.000000 0.000000 18 H 0.000316 0.000020 0.002749 0.000043 0.000007 -0.000025 7 8 9 10 11 12 1 Ag 0.007922 0.002622 -0.000894 0.000033 -0.000014 0.000108 2 Ag -0.002571 0.000189 -0.000117 0.000026 0.000001 -0.000005 3 Ag -0.022109 0.000142 0.001483 -0.000296 -0.000017 0.000596 4 Ag -0.003381 0.000081 0.000042 -0.000006 0.000000 0.000017 5 Ag -0.000251 -0.000025 -0.000009 0.000000 0.000000 0.000000 6 Ag -0.007312 0.000100 -0.000241 0.000026 0.000000 -0.000010 7 Ag 0.297244 0.000556 -0.007644 0.000736 -0.000031 -0.000289 8 N 0.000556 -0.000872 -0.002059 0.000291 -0.000004 0.000285 9 C -0.007644 -0.002059 0.014614 -0.002269 0.000168 -0.000003 10 C 0.000736 0.000291 -0.002269 0.001311 -0.000082 -0.000213 11 C -0.000031 -0.000004 0.000168 -0.000082 0.000311 -0.000082 12 C -0.000289 0.000285 -0.000003 -0.000213 -0.000082 0.001112 13 C 0.001295 -0.001651 0.000238 0.000024 0.000143 -0.001906 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003354 0.000460 -0.003129 0.000345 -0.000024 -0.000039 16 H 0.000093 0.000006 -0.000207 0.000101 -0.000025 -0.000012 17 H -0.000013 0.000009 -0.000012 -0.000011 -0.000027 0.000096 18 H -0.000322 0.000406 0.000008 -0.000037 -0.000020 0.000236 13 14 15 16 17 18 1 Ag -0.001520 0.000005 0.000118 -0.000033 -0.000019 0.000316 2 Ag 0.000125 0.000000 0.000106 0.000001 -0.000001 0.000020 3 Ag -0.006470 0.000000 -0.000387 -0.000014 0.000074 0.002749 4 Ag -0.000146 0.000000 -0.000014 0.000000 0.000001 0.000043 5 Ag -0.000011 0.000000 0.000007 0.000000 0.000000 0.000007 6 Ag 0.000079 0.000000 0.000080 0.000002 0.000000 -0.000025 7 Ag 0.001295 0.000000 0.003354 0.000093 -0.000013 -0.000322 8 N -0.001651 0.000000 0.000460 0.000006 0.000009 0.000406 9 C 0.000238 -0.000006 -0.003129 -0.000207 -0.000012 0.000008 10 C 0.000024 0.000001 0.000345 0.000101 -0.000011 -0.000037 11 C 0.000143 0.000007 -0.000024 -0.000025 -0.000027 -0.000020 12 C -0.001906 0.000001 -0.000039 -0.000012 0.000096 0.000236 13 C 0.012548 -0.000005 0.000009 -0.000011 -0.000194 -0.002590 14 H -0.000005 -0.000021 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000274 0.000037 0.000000 -0.000005 16 H -0.000011 0.000001 0.000037 0.000085 0.000000 0.000000 17 H -0.000194 0.000001 0.000000 0.000000 0.000084 0.000035 18 H -0.002590 0.000000 -0.000005 0.000000 0.000035 0.000100 Mulliken atomic spin densities: 1 1 Ag 0.007262 2 Ag -0.035605 3 Ag 0.246123 4 Ag 0.247290 5 Ag -0.006712 6 Ag 0.271602 7 Ag 0.267279 8 N 0.000534 9 C -0.000038 10 C -0.000022 11 C 0.000303 12 C -0.000107 13 C -0.000045 14 H -0.000018 15 H 0.001193 16 H 0.000024 17 H 0.000020 18 H 0.000920 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376294 2 Ag 0.238829 3 Ag -0.129104 4 Ag -0.072450 5 Ag 0.031645 6 Ag -0.162753 7 Ag -0.208936 8 N -0.466971 9 C 0.087172 10 C -0.115660 11 C 0.071854 12 C -0.109233 13 C 0.094716 14 H 0.049350 15 H 0.102178 16 H 0.046428 17 H 0.058779 18 H 0.107863 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376294 2 Ag 0.238829 3 Ag -0.129104 4 Ag -0.072450 5 Ag 0.031645 6 Ag -0.162753 7 Ag -0.208936 8 N -0.466971 9 C 0.189349 10 C -0.069232 11 C 0.121204 12 C -0.050454 13 C 0.202579 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): = 9374.0054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3303 Y= 2.4257 Z= 0.0097 Tot= 8.6763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1473 YY= -169.1422 ZZ= -180.2851 XY= 0.0806 XZ= -0.4069 YZ= 1.1377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0442 YY= -12.9506 ZZ= -24.0936 XY= 0.0806 XZ= -0.4069 YZ= 1.1377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.3939 YYY= 33.1953 ZZZ= 0.0933 XYY= 57.6494 XXY= 22.0464 XXZ= 0.1976 XZZ= 113.1043 YZZ= 3.5730 YYZ= 0.0154 XYZ= -6.8677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7634.7383 YYYY= -3251.3719 ZZZZ= -253.3379 XXXY= -37.6422 XXXZ= -7.0394 YYYX= 14.2445 YYYZ= -2.7209 ZZZX= -2.2711 ZZZY= -9.5502 XXYY= -2170.6180 XXZZ= -1995.3152 YYZZ= -610.3502 XXYZ= 48.2668 YYXZ= -4.8142 ZZXY= 1.2453 N-N= 1.826391473793D+03 E-N=-6.422393688710D+03 KE= 6.245696409006D+02 Exact polarizability: 559.048 -0.472 506.623 1.971 2.585 192.280 Approx polarizability:1013.089 0.6661178.443 2.674 6.881 345.100 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00019 0.00007 0.00006 2 Ag(107 0.00000 0.00023 0.00008 0.00008 3 Ag(107 0.00002 -0.00360 -0.00128 -0.00120 4 Ag(107 0.00002 -0.00405 -0.00145 -0.00135 5 Ag(107 0.00000 0.00072 0.00026 0.00024 6 Ag(107 0.00002 -0.00420 -0.00150 -0.00140 7 Ag(107 0.00002 -0.00352 -0.00126 -0.00118 8 N(14) -0.00110 -0.35517 -0.12674 -0.11847 9 C(13) 0.00421 4.73042 1.68793 1.57790 10 C(13) 0.00046 0.51570 0.18401 0.17202 11 C(13) 0.00006 0.06861 0.02448 0.02288 12 C(13) 0.00042 0.46977 0.16762 0.15670 13 C(13) 0.00357 4.01351 1.43212 1.33876 14 H(1) 0.00000 -0.01663 -0.00593 -0.00555 15 H(1) 0.00005 0.21134 0.07541 0.07050 16 H(1) 0.00000 0.00099 0.00035 0.00033 17 H(1) 0.00000 0.00862 0.00307 0.00287 18 H(1) 0.00005 0.22499 0.08028 0.07505 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007351 0.012378 -0.005027 2 Atom 0.012247 0.009745 -0.021992 3 Atom -0.002890 0.001118 0.001772 4 Atom -0.004195 0.002257 0.001938 5 Atom -0.007296 0.013291 -0.005995 6 Atom -0.003978 0.000142 0.003837 7 Atom -0.002258 -0.000737 0.002995 8 Atom 0.000217 0.001343 -0.001560 9 Atom 0.001790 0.000405 -0.002194 10 Atom 0.001518 -0.000456 -0.001062 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001388 -0.000391 -0.000997 13 Atom 0.001673 0.000380 -0.002052 14 Atom 0.000472 -0.000188 -0.000285 15 Atom 0.002806 -0.000520 -0.002286 16 Atom 0.000712 -0.000259 -0.000453 17 Atom 0.000675 -0.000241 -0.000433 18 Atom 0.002729 -0.000573 -0.002157 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000893 0.000147 0.002410 2 Atom -0.000298 -0.000087 -0.000170 3 Atom 0.006579 0.002093 -0.001223 4 Atom -0.007403 0.002391 0.001130 5 Atom -0.001212 0.000241 -0.002831 6 Atom 0.004278 -0.002368 0.001371 7 Atom -0.004332 -0.002108 -0.001273 8 Atom 0.000004 -0.000011 0.000323 9 Atom -0.002694 -0.000338 0.000338 10 Atom 0.000114 0.000025 0.000071 11 Atom -0.000025 -0.000002 0.000042 12 Atom -0.000142 -0.000033 0.000072 13 Atom 0.002341 0.000295 0.000316 14 Atom -0.000012 -0.000001 0.000009 15 Atom -0.000998 -0.000048 0.000200 16 Atom 0.000170 0.000030 0.000022 17 Atom -0.000195 -0.000030 0.000022 18 Atom 0.000701 0.000026 0.000183 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 0.160 0.057 0.053 0.9989 -0.0428 -0.0186 1 Ag(107 Bbb -0.0054 0.116 0.041 0.039 0.0127 -0.1353 0.9907 Bcc 0.0127 -0.277 -0.099 -0.092 0.0450 0.9899 0.1346 Baa -0.0220 0.477 0.170 0.159 0.0026 0.0054 1.0000 2 Ag(107 Bbb 0.0097 -0.211 -0.075 -0.070 0.1163 0.9932 -0.0057 Bcc 0.0123 -0.266 -0.095 -0.089 0.9932 -0.1164 -0.0019 Baa -0.0083 0.181 0.065 0.060 0.7841 -0.5756 -0.2320 3 Ag(107 Bbb 0.0023 -0.051 -0.018 -0.017 0.1447 -0.1939 0.9703 Bcc 0.0060 -0.130 -0.047 -0.043 0.6035 0.7944 0.0688 Baa -0.0096 0.209 0.075 0.070 0.8185 0.5304 -0.2208 4 Ag(107 Bbb 0.0025 -0.054 -0.019 -0.018 0.1422 0.1854 0.9723 Bcc 0.0071 -0.155 -0.055 -0.052 -0.5567 0.8272 -0.0763 Baa -0.0074 0.160 0.057 0.053 0.9960 0.0481 -0.0757 5 Ag(107 Bbb -0.0064 0.139 0.050 0.046 0.0679 0.1461 0.9869 Bcc 0.0138 -0.299 -0.107 -0.100 -0.0585 0.9881 -0.1422 Baa -0.0073 0.159 0.057 0.053 0.8237 -0.5148 0.2377 6 Ag(107 Bbb 0.0028 -0.061 -0.022 -0.020 0.5177 0.8538 0.0551 Bcc 0.0045 -0.098 -0.035 -0.033 -0.2313 0.0777 0.9698 Baa -0.0065 0.141 0.050 0.047 0.7483 0.6153 0.2481 7 Ag(107 Bbb 0.0027 -0.060 -0.021 -0.020 -0.5113 0.7731 -0.3753 Bcc 0.0038 -0.082 -0.029 -0.027 -0.4227 0.1540 0.8931 Baa -0.0016 -0.062 -0.022 -0.021 0.0063 -0.1092 0.9940 8 N(14) Bbb 0.0002 0.008 0.003 0.003 1.0000 -0.0015 -0.0065 Bcc 0.0014 0.053 0.019 0.018 0.0022 0.9940 0.1091 Baa -0.0022 -0.300 -0.107 -0.100 -0.0052 -0.1321 0.9912 9 C(13) Bbb -0.0017 -0.225 -0.080 -0.075 0.6165 0.7800 0.1072 Bcc 0.0039 0.525 0.187 0.175 0.7874 -0.6116 -0.0774 Baa -0.0011 -0.144 -0.051 -0.048 -0.0044 -0.1145 0.9934 10 C(13) Bbb -0.0005 -0.061 -0.022 -0.020 -0.0589 0.9917 0.1140 Bcc 0.0015 0.205 0.073 0.068 0.9983 0.0580 0.0111 Baa -0.0005 -0.062 -0.022 -0.021 -0.0006 -0.0866 0.9962 11 C(13) Bbb 0.0000 0.004 0.001 0.001 0.0611 0.9944 0.0865 Bcc 0.0004 0.058 0.021 0.019 0.9981 -0.0609 -0.0047 Baa -0.0010 -0.135 -0.048 -0.045 0.0069 -0.1152 0.9933 12 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 0.0810 0.9901 0.1142 Bcc 0.0014 0.188 0.067 0.063 0.9967 -0.0796 -0.0162 Baa -0.0021 -0.281 -0.100 -0.094 0.0023 -0.1288 0.9917 13 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 -0.6097 0.7859 0.1034 Bcc 0.0035 0.468 0.167 0.156 0.7926 0.6049 0.0767 Baa -0.0003 -0.152 -0.054 -0.051 -0.0007 -0.0939 0.9956 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 0.0183 0.9954 0.0939 Bcc 0.0005 0.252 0.090 0.084 0.9998 -0.0183 -0.0010 Baa -0.0023 -1.232 -0.440 -0.411 -0.0138 -0.1188 0.9928 15 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.2681 0.9561 0.1182 Bcc 0.0031 1.646 0.587 0.549 0.9633 -0.2678 -0.0186 Baa -0.0005 -0.243 -0.087 -0.081 -0.0110 -0.1009 0.9948 16 H(1) Bbb -0.0003 -0.153 -0.054 -0.051 -0.1699 0.9806 0.0975 Bcc 0.0007 0.396 0.141 0.132 0.9854 0.1680 0.0279 Baa -0.0004 -0.233 -0.083 -0.078 0.0095 -0.1009 0.9948 17 H(1) Bbb -0.0003 -0.149 -0.053 -0.050 0.2019 0.9746 0.0969 Bcc 0.0007 0.382 0.136 0.127 0.9794 -0.1999 -0.0297 Baa -0.0022 -1.162 -0.415 -0.388 0.0115 -0.1182 0.9929 18 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 -0.2001 0.9726 0.1181 Bcc 0.0029 1.533 0.547 0.511 0.9797 0.2001 0.0124 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 18:59:49 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-3.27740110D+00 9.54328779D-01 3.82670171D-03 Polarizability= 5.59048440D+02-4.72436748D-01 5.06622743D+02 1.97127353D+00 2.58483521D+00 1.92280014D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000012215 0.000275615 0.000005081 2 47 -0.000000679 0.000760013 0.000009241 3 47 0.000145413 -0.000401043 -0.000024305 4 47 0.000003401 -0.000400927 0.000036028 5 47 0.000019307 0.000412164 -0.000045683 6 47 0.000014874 -0.000520988 0.000040702 7 47 -0.000173515 -0.000515034 -0.000029991 8 7 0.000007818 -0.000404089 -0.000019482 9 6 -0.000296757 0.000157221 0.000020567 10 6 0.000411195 0.000105781 0.000046420 11 6 -0.000000823 0.000159105 0.000043008 12 6 -0.000412132 0.000105495 0.000040867 13 6 0.000306290 0.000175250 0.000022199 14 1 -0.000000442 0.000205668 -0.000009295 15 1 0.000215492 -0.000004096 -0.000021690 16 1 -0.000096378 -0.000072593 -0.000048398 17 1 0.000090160 -0.000049626 -0.000044780 18 1 -0.000221008 0.000012084 -0.000020490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760013 RMS 0.000223723 Leave Link 716 at Wed Jul 16 19:00:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Wed Jul 16 19:00:11 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3914609115 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 19:00:22 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= 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 19:00:39 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.3913514353 hartrees. Leave Link 303 at Wed Jul 16 19:00:50 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. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 19:01:01 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.86614311334 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86614311334 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=3.39D-04 MaxDP=7.65D-03 OVMax= 2.39D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86626022503 Delta-E= -0.000117111696 Rises=F Damp=T DIIS: error= 6.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86626022503 IErMin= 2 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: -0.833D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.827D+00 0.183D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=4.73D-03 DE=-1.17D-04 OVMax= 8.25D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86648299516 Delta-E= -0.000222770126 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86648299516 IErMin= 3 ErrMin= 9.64D-05 ErrMax= 9.64D-05 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 9.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.425D+00 0.748D+00 Coeff: -0.173D+00 0.425D+00 0.748D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=7.02D-04 DE=-2.23D-04 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86648374821 Delta-E= -0.000000753053 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86648374821 IErMin= 3 ErrMin= 9.64D-05 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 6.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.360D-01-0.228D-01 0.486D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.402D+00 0.598D+00 Coeff: 0.360D-01-0.228D-01 0.486D+00 0.501D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.56D-04 DE=-7.53D-07 OVMax= 5.13D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86648552576 Delta-E= -0.000001777550 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86648552576 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 5.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-01-0.599D-01 0.102D+00 0.179D+00 0.739D+00 Coeff: 0.393D-01-0.599D-01 0.102D+00 0.179D+00 0.739D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=8.59D-05 DE=-1.78D-06 OVMax= 7.06D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86648563085 Delta-E= -0.000000105085 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86648563085 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01-0.343D-01 0.113D-01 0.499D-01 0.453D+00 0.500D+00 Coeff: 0.206D-01-0.343D-01 0.113D-01 0.499D-01 0.453D+00 0.500D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=8.50D-05 DE=-1.05D-07 OVMax= 4.17D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86648566906 Delta-E= -0.000000038207 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86648566906 IErMin= 7 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.722D-02-0.227D-01-0.416D-01-0.461D-01 0.190D+00 Coeff-Com: 0.919D+00 Coeff: -0.518D-02 0.722D-02-0.227D-01-0.416D-01-0.461D-01 0.190D+00 Coeff: 0.919D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=6.42D-05 DE=-3.82D-08 OVMax= 5.03D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86648569078 Delta-E= -0.000000021722 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86648569078 IErMin= 8 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-02 0.140D-01-0.197D-01-0.446D-01-0.146D+00 0.165D-01 Coeff-Com: 0.591D+00 0.598D+00 Coeff: -0.900D-02 0.140D-01-0.197D-01-0.446D-01-0.146D+00 0.165D-01 Coeff: 0.591D+00 0.598D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.78D-05 DE=-2.17D-08 OVMax= 3.00D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86648569848 Delta-E= -0.000000007699 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86648569848 IErMin= 9 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.327D-02 0.234D-03-0.492D-02-0.482D-01-0.658D-01 Coeff-Com: -0.194D+00 0.375D+00 0.937D+00 Coeff: -0.186D-02 0.327D-02 0.234D-03-0.492D-02-0.482D-01-0.658D-01 Coeff: -0.194D+00 0.375D+00 0.937D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.98D-05 DE=-7.70D-09 OVMax= 3.08D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86648570238 Delta-E= -0.000000003899 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86648570238 IErMin=10 ErrMin= 7.58D-07 ErrMax= 7.58D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.432D-03 0.325D-02 0.361D-02-0.267D-02-0.324D-01 Coeff-Com: -0.215D+00 0.962D-01 0.500D+00 0.647D+00 Coeff: 0.410D-03-0.432D-03 0.325D-02 0.361D-02-0.267D-02-0.324D-01 Coeff: -0.215D+00 0.962D-01 0.500D+00 0.647D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=1.18D-05 DE=-3.90D-09 OVMax= 9.66D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86648570289 Delta-E= -0.000000000515 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86648570289 IErMin=11 ErrMin= 4.99D-07 ErrMax= 4.99D-07 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.108D-02 0.179D-02 0.315D-02 0.119D-01 0.377D-02 Coeff-Com: -0.695D-01-0.553D-01 0.469D-02 0.423D+00 0.677D+00 Coeff: 0.706D-03-0.108D-02 0.179D-02 0.315D-02 0.119D-01 0.377D-02 Coeff: -0.695D-01-0.553D-01 0.469D-02 0.423D+00 0.677D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=7.39D-06 DE=-5.15D-10 OVMax= 4.99D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86648570302 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86648570302 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 7.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.630D-03 0.294D-03 0.126D-02 0.929D-02 0.138D-01 Coeff-Com: 0.189D-01-0.685D-01-0.161D+00 0.115D+00 0.487D+00 0.584D+00 Coeff: 0.371D-03-0.630D-03 0.294D-03 0.126D-02 0.929D-02 0.138D-01 Coeff: 0.189D-01-0.685D-01-0.161D+00 0.115D+00 0.487D+00 0.584D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=2.46D-06 DE=-1.29D-10 OVMax= 1.99D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86648570305 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86648570305 IErMin=13 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.514D-04-0.342D-03-0.168D-03 0.150D-02 0.663D-02 Coeff-Com: 0.303D-01-0.220D-01-0.927D-01-0.419D-01 0.793D-01 0.230D+00 Coeff-Com: 0.809D+00 Coeff: 0.113D-04-0.514D-04-0.342D-03-0.168D-03 0.150D-02 0.663D-02 Coeff: 0.303D-01-0.220D-01-0.927D-01-0.419D-01 0.793D-01 0.230D+00 Coeff: 0.809D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=1.48D-06 DE=-3.14D-11 OVMax= 9.67D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86648570307 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.86648570307 IErMin=14 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.806D-04-0.129D-03-0.304D-03-0.123D-02-0.350D-03 Coeff-Com: 0.367D-02 0.414D-02 0.129D-02-0.198D-01-0.429D-01-0.394D-01 Coeff-Com: 0.203D+00 0.892D+00 Coeff: -0.518D-04 0.806D-04-0.129D-03-0.304D-03-0.123D-02-0.350D-03 Coeff: 0.367D-02 0.414D-02 0.129D-02-0.198D-01-0.429D-01-0.394D-01 Coeff: 0.203D+00 0.892D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.98D-07 DE=-1.82D-11 OVMax= 2.85D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86648570306 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 9.31D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1268.86648570307 IErMin=15 ErrMin= 9.31D-09 ErrMax= 9.31D-09 EMaxC= 1.00D-01 BMatC= 5.02D-14 BMatP= 2.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.333D-04-0.220D-04-0.844D-04-0.525D-03-0.578D-03 Coeff-Com: -0.823D-03 0.320D-02 0.711D-02-0.292D-02-0.207D-01-0.379D-01 Coeff-Com: -0.292D-02 0.343D+00 0.713D+00 Coeff: -0.197D-04 0.333D-04-0.220D-04-0.844D-04-0.525D-03-0.578D-03 Coeff: -0.823D-03 0.320D-02 0.711D-02-0.292D-02-0.207D-01-0.379D-01 Coeff: -0.292D-02 0.343D+00 0.713D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=8.72D-08 DE= 1.32D-11 OVMax= 4.40D-07 SCF Done: E(UB+HF-LYP) = -1268.86648570 A.U. after 15 cycles Convg = 0.2550D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693164993D+02 PE=-6.422408747178D+03 EE= 2.702581593541D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 19:04:59 2008, MaxMem= 1009254400 cpu: 904.6 (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 smallest alpha delta epsilon is 0.40937908D-01 **** Warning!!: The largest beta MO coefficient is 0.10253097D+02 **** Warning!!: The smallest beta delta epsilon is 0.95428458D-01 Leave Link 801 at Wed Jul 16 19:05:10 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 19:05:32 2008, MaxMem= 1009254400 cpu: 45.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 19:05:44 2008, MaxMem= 1009254400 cpu: 2.7 (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 19:17:19 2008, MaxMem= 1009254400 cpu: 2730.7 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 1.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.557976D+03 2 -0.202595D+01 0.504786D+03 3 0.439325D+00 0.258074D+01 0.192116D+03 Isotropic polarizability for W= 0.000000 418.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 19:27:10 2008, MaxMem= 1009254400 cpu: 2317.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39204 -10.27096 -10.27075 -10.25443 -10.24501 Alpha occ. eigenvalues -- -10.24470 -3.60412 -3.59423 -3.59083 -3.58747 Alpha occ. eigenvalues -- -3.58730 -3.58698 -3.58682 -2.24426 -2.24402 Alpha occ. eigenvalues -- -2.23885 -2.23378 -2.23279 -2.23159 -2.23100 Alpha occ. eigenvalues -- -2.23072 -2.22732 -2.22703 -2.22669 -2.22661 Alpha occ. eigenvalues -- -2.22644 -2.22629 -2.22619 -2.22501 -2.22491 Alpha occ. eigenvalues -- -2.22383 -2.22364 -2.22315 -2.22298 -0.99234 Alpha occ. eigenvalues -- -0.84531 -0.80620 -0.67362 -0.66859 -0.56984 Alpha occ. eigenvalues -- -0.52278 -0.50953 -0.47371 -0.45227 -0.43909 Alpha occ. eigenvalues -- -0.40650 -0.37234 -0.36816 -0.36207 -0.34965 Alpha occ. eigenvalues -- -0.34743 -0.34517 -0.34476 -0.34232 -0.33962 Alpha occ. eigenvalues -- -0.33468 -0.33196 -0.33111 -0.32989 -0.32973 Alpha occ. eigenvalues -- -0.32606 -0.32560 -0.32352 -0.32191 -0.31706 Alpha occ. eigenvalues -- -0.30859 -0.30770 -0.30707 -0.30640 -0.30578 Alpha occ. eigenvalues -- -0.30554 -0.30451 -0.30431 -0.30348 -0.30195 Alpha occ. eigenvalues -- -0.30089 -0.30049 -0.30014 -0.29963 -0.29661 Alpha occ. eigenvalues -- -0.29032 -0.28965 -0.28892 -0.27354 -0.25866 Alpha occ. eigenvalues -- -0.19928 -0.19543 -0.12824 Alpha virt. eigenvalues -- -0.08730 -0.07423 -0.06754 -0.05548 -0.04499 Alpha virt. eigenvalues -- -0.03019 -0.02032 -0.01230 -0.00414 -0.00224 Alpha virt. eigenvalues -- 0.00367 0.02787 0.03271 0.03697 0.04030 Alpha virt. eigenvalues -- 0.04307 0.05011 0.05225 0.05476 0.05678 Alpha virt. eigenvalues -- 0.06099 0.07312 0.07683 0.08407 0.08701 Alpha virt. eigenvalues -- 0.08744 0.09042 0.09768 0.10015 0.10808 Alpha virt. eigenvalues -- 0.10984 0.11443 0.12019 0.12107 0.12478 Alpha virt. eigenvalues -- 0.13277 0.14098 0.14280 0.14354 0.14667 Alpha virt. eigenvalues -- 0.15963 0.17580 0.17655 0.18494 0.18958 Alpha virt. eigenvalues -- 0.21255 0.21481 0.22435 0.22993 0.24421 Alpha virt. eigenvalues -- 0.24458 0.26548 0.27789 0.28824 0.29148 Alpha virt. eigenvalues -- 0.30388 0.32488 0.33576 0.34887 0.36065 Alpha virt. eigenvalues -- 0.36160 0.36477 0.38945 0.39205 0.39993 Alpha virt. eigenvalues -- 0.41312 0.41818 0.44091 0.44383 0.47824 Alpha virt. eigenvalues -- 0.49467 0.49739 0.50051 0.54046 0.54547 Alpha virt. eigenvalues -- 0.54846 0.55943 0.58910 0.58997 0.59935 Alpha virt. eigenvalues -- 0.61126 0.61417 0.62566 0.62663 0.66335 Alpha virt. eigenvalues -- 0.67431 0.67832 0.69288 0.69650 0.70989 Alpha virt. eigenvalues -- 0.73194 0.73949 0.74826 0.77621 0.77796 Alpha virt. eigenvalues -- 0.79678 0.81344 0.82460 0.83952 0.84355 Alpha virt. eigenvalues -- 0.84826 0.86639 0.86668 0.88972 0.89909 Alpha virt. eigenvalues -- 0.90033 0.90567 0.95990 0.99348 0.99465 Alpha virt. eigenvalues -- 1.02723 1.06471 1.06882 1.07603 1.10545 Alpha virt. eigenvalues -- 1.11543 1.12951 1.15630 1.18702 1.18946 Alpha virt. eigenvalues -- 1.21075 1.38327 1.43282 1.53638 1.60363 Alpha virt. eigenvalues -- 1.66016 1.74548 1.81377 2.08150 2.87131 Beta occ. eigenvalues -- -14.39206 -10.27088 -10.27068 -10.25442 -10.24500 Beta occ. eigenvalues -- -10.24470 -3.60298 -3.59429 -3.59090 -3.58713 Beta occ. eigenvalues -- -3.58695 -3.58667 -3.58650 -2.24268 -2.24243 Beta occ. eigenvalues -- -2.23845 -2.23368 -2.23291 -2.23169 -2.23109 Beta occ. eigenvalues -- -2.23057 -2.22743 -2.22687 -2.22656 -2.22648 Beta occ. eigenvalues -- -2.22628 -2.22612 -2.22602 -2.22484 -2.22473 Beta occ. eigenvalues -- -2.22358 -2.22338 -2.22293 -2.22275 -0.99233 Beta occ. eigenvalues -- -0.84530 -0.80611 -0.67354 -0.66852 -0.56973 Beta occ. eigenvalues -- -0.52273 -0.50945 -0.47360 -0.45225 -0.43908 Beta occ. eigenvalues -- -0.40645 -0.37234 -0.36623 -0.36154 -0.34942 Beta occ. eigenvalues -- -0.34677 -0.34434 -0.34351 -0.34178 -0.33824 Beta occ. eigenvalues -- -0.33457 -0.33075 -0.33019 -0.32893 -0.32855 Beta occ. eigenvalues -- -0.32497 -0.32492 -0.32299 -0.32087 -0.31631 Beta occ. eigenvalues -- -0.30785 -0.30718 -0.30633 -0.30584 -0.30500 Beta occ. eigenvalues -- -0.30490 -0.30439 -0.30370 -0.30231 -0.30088 Beta occ. eigenvalues -- -0.30014 -0.29973 -0.29943 -0.29918 -0.29602 Beta occ. eigenvalues -- -0.28944 -0.28908 -0.28661 -0.27254 -0.25630 Beta occ. eigenvalues -- -0.19218 -0.18777 Beta virt. eigenvalues -- -0.09234 -0.08506 -0.07421 -0.06279 -0.05546 Beta virt. eigenvalues -- -0.04338 -0.02241 -0.01246 -0.00969 -0.00246 Beta virt. eigenvalues -- 0.00020 0.00483 0.03048 0.03319 0.04004 Beta virt. eigenvalues -- 0.04070 0.04357 0.04997 0.05425 0.05554 Beta virt. eigenvalues -- 0.05891 0.06303 0.07411 0.07759 0.08524 Beta virt. eigenvalues -- 0.08707 0.08858 0.09062 0.09765 0.10101 Beta virt. eigenvalues -- 0.10893 0.11102 0.11475 0.12024 0.12151 Beta virt. eigenvalues -- 0.12739 0.13613 0.14135 0.14357 0.14606 Beta virt. eigenvalues -- 0.14720 0.16029 0.17653 0.17884 0.18607 Beta virt. eigenvalues -- 0.19147 0.21413 0.21581 0.22564 0.23062 Beta virt. eigenvalues -- 0.24642 0.24875 0.26648 0.27806 0.29031 Beta virt. eigenvalues -- 0.29176 0.30742 0.32484 0.33700 0.34886 Beta virt. eigenvalues -- 0.36088 0.36198 0.36534 0.38935 0.39245 Beta virt. eigenvalues -- 0.39979 0.41333 0.41814 0.44103 0.44491 Beta virt. eigenvalues -- 0.47887 0.49827 0.49948 0.50099 0.54398 Beta virt. eigenvalues -- 0.54712 0.54965 0.56078 0.59074 0.59188 Beta virt. eigenvalues -- 0.60117 0.61235 0.61594 0.62653 0.62873 Beta virt. eigenvalues -- 0.66684 0.67594 0.67868 0.69340 0.69900 Beta virt. eigenvalues -- 0.71331 0.73384 0.74220 0.75001 0.77687 Beta virt. eigenvalues -- 0.78054 0.79870 0.81504 0.82664 0.84060 Beta virt. eigenvalues -- 0.84663 0.85029 0.86792 0.86970 0.89114 Beta virt. eigenvalues -- 0.90002 0.90094 0.90687 0.96164 0.99654 Beta virt. eigenvalues -- 0.99706 1.02724 1.06479 1.07109 1.07643 Beta virt. eigenvalues -- 1.10627 1.11630 1.12942 1.15780 1.18720 Beta virt. eigenvalues -- 1.18979 1.21146 1.38295 1.43298 1.53784 Beta virt. eigenvalues -- 1.60541 1.66050 1.74623 1.81435 2.08298 Beta virt. eigenvalues -- 2.87154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478354 0.057294 0.110196 0.020867 0.003549 0.020603 2 Ag 0.057294 18.444866 0.081827 0.067065 0.065769 0.067227 3 Ag 0.110196 0.081827 18.818453 0.115565 0.017554 0.002187 4 Ag 0.020867 0.067065 0.115565 18.770709 0.132583 -0.014181 5 Ag 0.003549 0.065769 0.017554 0.132583 18.608120 0.130771 6 Ag 0.020603 0.067227 0.002187 -0.014181 0.130771 18.781962 7 Ag 0.112356 0.082044 -0.006198 0.002162 0.017134 0.114139 8 N 0.078612 0.016652 -0.013813 -0.001140 0.000266 -0.001079 9 C -0.014964 -0.001895 -0.006978 -0.000208 -0.000015 0.000700 10 C 0.001312 0.001818 -0.000612 -0.000012 0.000009 -0.000120 11 C -0.005411 -0.000550 0.001027 0.000021 -0.000001 0.000021 12 C 0.001289 0.001836 -0.001914 -0.000120 0.000009 -0.000011 13 C -0.015113 -0.001905 0.008974 0.000728 -0.000011 -0.000207 14 H 0.000987 0.000083 -0.000176 -0.000001 0.000000 -0.000001 15 H 0.005593 -0.004374 0.001536 -0.000046 -0.000020 0.000778 16 H 0.001911 -0.000191 0.000340 0.000003 -0.000001 -0.000006 17 H 0.001930 -0.000192 -0.000579 -0.000005 -0.000001 0.000003 18 H 0.005564 -0.004454 0.007901 0.000814 -0.000021 -0.000049 7 8 9 10 11 12 1 Ag 0.112356 0.078612 -0.014964 0.001312 -0.005411 0.001289 2 Ag 0.082044 0.016652 -0.001895 0.001818 -0.000550 0.001836 3 Ag -0.006198 -0.013813 -0.006978 -0.000612 0.001027 -0.001914 4 Ag 0.002162 -0.001140 -0.000208 -0.000012 0.000021 -0.000120 5 Ag 0.017134 0.000266 -0.000015 0.000009 -0.000001 0.000009 6 Ag 0.114139 -0.001079 0.000700 -0.000120 0.000021 -0.000011 7 Ag 18.807479 -0.013594 0.009144 -0.001901 0.001022 -0.000609 8 N -0.013594 6.390720 0.442448 -0.045938 -0.033899 -0.046071 9 C 0.009144 0.442448 5.267160 0.452240 -0.070289 -0.023042 10 C -0.001901 -0.045938 0.452240 5.080752 0.523026 -0.056284 11 C 0.001022 -0.033899 -0.070289 0.523026 5.000946 0.522855 12 C -0.000609 -0.046071 -0.023042 -0.056284 0.522855 5.083171 13 C -0.006990 0.442698 -0.194729 -0.022980 -0.070440 0.451950 14 H -0.000175 -0.000135 0.004018 -0.024306 0.324088 -0.024590 15 H 0.007557 -0.024906 0.327397 -0.044975 0.004719 -0.001051 16 H -0.000582 0.003484 -0.017195 0.316568 -0.018721 0.004159 17 H 0.000342 0.003497 0.000668 0.004165 -0.018628 0.316128 18 H 0.001529 -0.024827 0.006148 -0.001062 0.004704 -0.045284 13 14 15 16 17 18 1 Ag -0.015113 0.000987 0.005593 0.001911 0.001930 0.005564 2 Ag -0.001905 0.000083 -0.004374 -0.000191 -0.000192 -0.004454 3 Ag 0.008974 -0.000176 0.001536 0.000340 -0.000579 0.007901 4 Ag 0.000728 -0.000001 -0.000046 0.000003 -0.000005 0.000814 5 Ag -0.000011 0.000000 -0.000020 -0.000001 -0.000001 -0.000021 6 Ag -0.000207 -0.000001 0.000778 -0.000006 0.000003 -0.000049 7 Ag -0.006990 -0.000175 0.007557 -0.000582 0.000342 0.001529 8 N 0.442698 -0.000135 -0.024906 0.003484 0.003497 -0.024827 9 C -0.194729 0.004018 0.327397 -0.017195 0.000668 0.006148 10 C -0.022980 -0.024306 -0.044975 0.316568 0.004165 -0.001062 11 C -0.070440 0.324088 0.004719 -0.018721 -0.018628 0.004704 12 C 0.451950 -0.024590 -0.001051 0.004159 0.316128 -0.045284 13 C 5.268357 0.003997 0.006120 0.000676 -0.017231 0.327074 14 H 0.003997 0.474433 -0.000065 -0.001586 -0.001577 -0.000066 15 H 0.006120 -0.000065 0.466189 0.001499 0.000002 -0.000094 16 H 0.000676 -0.001586 0.001499 0.467851 -0.000082 0.000002 17 H -0.017231 -0.001577 0.000002 -0.000082 0.469884 0.001534 18 H 0.327074 -0.000066 -0.000094 0.000002 0.001534 0.467409 Mulliken atomic charges: 1 1 Ag 0.135071 2 Ag 0.127080 3 Ag -0.135291 4 Ag -0.094805 5 Ag 0.024304 6 Ag -0.102739 7 Ag -0.124859 8 N -0.172977 9 C -0.180610 10 C -0.181701 11 C -0.164489 12 C -0.182419 13 C -0.180968 14 H 0.245069 15 H 0.254141 16 H 0.241872 17 H 0.240143 18 H 0.253176 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135071 2 Ag 0.127080 3 Ag -0.135291 4 Ag -0.094805 5 Ag 0.024304 6 Ag -0.102739 7 Ag -0.124859 8 N -0.172977 9 C 0.073532 10 C 0.060171 11 C 0.080580 12 C 0.057724 13 C 0.072208 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 -0.009932 -0.010795 0.012119 0.000508 0.001394 0.000763 2 Ag -0.010795 0.012569 -0.005070 -0.009922 -0.008976 -0.010244 3 Ag 0.012119 -0.005070 0.295574 -0.013431 0.000351 -0.002190 4 Ag 0.000508 -0.009922 -0.013431 0.284059 0.019162 -0.023407 5 Ag 0.001394 -0.008976 0.000351 0.019162 -0.037570 0.018402 6 Ag 0.000763 -0.010244 -0.002190 -0.023407 0.018402 0.295914 7 Ag 0.013459 -0.004767 -0.023295 -0.002142 0.000162 -0.014420 8 N 0.002661 0.000189 0.000368 0.000089 -0.000025 0.000088 9 C -0.001308 0.000013 0.001386 0.000058 -0.000010 -0.000189 10 C 0.000082 0.000011 -0.000294 -0.000008 0.000000 0.000021 11 C -0.000015 0.000001 -0.000026 0.000000 0.000000 0.000000 12 C 0.000071 0.000010 0.000670 0.000021 0.000000 -0.000008 13 C -0.001227 0.000015 -0.007186 -0.000189 -0.000010 0.000060 14 H 0.000005 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.000255 0.000058 -0.000354 -0.000019 0.000007 0.000060 16 H -0.000023 0.000000 -0.000014 0.000000 0.000000 0.000001 17 H -0.000026 0.000000 0.000084 0.000001 0.000000 0.000000 18 H 0.000226 0.000059 0.003106 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.013459 0.002661 -0.001308 0.000082 -0.000015 0.000071 2 Ag -0.004767 0.000189 0.000013 0.000011 0.000001 0.000010 3 Ag -0.023295 0.000368 0.001386 -0.000294 -0.000026 0.000670 4 Ag -0.002142 0.000089 0.000058 -0.000008 0.000000 0.000021 5 Ag 0.000162 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.014420 0.000088 -0.000189 0.000021 0.000000 -0.000008 7 Ag 0.284691 0.000312 -0.006896 0.000648 -0.000023 -0.000291 8 N 0.000312 -0.000894 -0.001811 0.000284 -0.000005 0.000290 9 C -0.006896 -0.001811 0.013380 -0.002056 0.000157 0.000009 10 C 0.000648 0.000284 -0.002056 0.001199 -0.000083 -0.000214 11 C -0.000023 -0.000005 0.000157 -0.000083 0.000315 -0.000083 12 C -0.000291 0.000290 0.000009 -0.000214 -0.000083 0.001226 13 C 0.001415 -0.001897 0.000241 0.000007 0.000159 -0.002103 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.002974 0.000427 -0.002809 0.000281 -0.000023 -0.000038 16 H 0.000080 0.000007 -0.000199 0.000099 -0.000027 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000027 0.000099 18 H -0.000361 0.000439 0.000007 -0.000038 -0.000023 0.000294 13 14 15 16 17 18 1 Ag -0.001227 0.000005 0.000255 -0.000023 -0.000026 0.000226 2 Ag 0.000015 -0.000001 0.000058 0.000000 0.000000 0.000059 3 Ag -0.007186 0.000000 -0.000354 -0.000014 0.000084 0.003106 4 Ag -0.000189 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 0.000060 0.000000 0.000060 0.000001 0.000000 -0.000019 7 Ag 0.001415 0.000000 0.002974 0.000080 -0.000014 -0.000361 8 N -0.001897 0.000000 0.000427 0.000007 0.000007 0.000439 9 C 0.000241 -0.000006 -0.002809 -0.000199 -0.000011 0.000007 10 C 0.000007 0.000001 0.000281 0.000099 -0.000011 -0.000038 11 C 0.000159 0.000007 -0.000023 -0.000027 -0.000027 -0.000023 12 C -0.002103 0.000001 -0.000038 -0.000011 0.000099 0.000294 13 C 0.013782 -0.000006 0.000009 -0.000011 -0.000201 -0.002906 14 H -0.000006 -0.000021 0.000000 0.000001 0.000001 0.000000 15 H 0.000009 0.000000 0.000170 0.000036 0.000000 -0.000005 16 H -0.000011 0.000001 0.000036 0.000083 0.000000 0.000000 17 H -0.000201 0.000001 0.000000 0.000000 0.000084 0.000036 18 H -0.002906 0.000000 -0.000005 0.000000 0.000036 0.000197 Mulliken atomic spin densities: 1 1 Ag 0.008215 2 Ag -0.036851 3 Ag 0.261799 4 Ag 0.254841 5 Ag -0.007108 6 Ag 0.264831 7 Ag 0.251532 8 N 0.000530 9 C -0.000044 10 C -0.000072 11 C 0.000304 12 C -0.000058 13 C -0.000048 14 H -0.000019 15 H 0.001028 16 H 0.000021 17 H 0.000022 18 H 0.001077 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376140 2 Ag 0.239865 3 Ag -0.175982 4 Ag -0.110720 5 Ag 0.032565 6 Ag -0.126097 7 Ag -0.162159 8 N -0.467103 9 C 0.091590 10 C -0.112145 11 C 0.071855 12 C -0.112926 13 C 0.090459 14 H 0.049356 15 H 0.105494 16 H 0.053369 17 H 0.051717 18 H 0.104723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376140 2 Ag 0.239865 3 Ag -0.175982 4 Ag -0.110720 5 Ag 0.032565 6 Ag -0.126097 7 Ag -0.162159 8 N -0.467103 9 C 0.197084 10 C -0.058777 11 C 0.121211 12 C -0.061209 13 C 0.195182 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): = 9373.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3301 Y= -0.0126 Z= -0.9244 Tot= 8.3812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1410 YY= -168.9131 ZZ= -180.3023 XY= 0.6105 XZ= 0.0110 YZ= 1.1366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9778 YY= -12.7943 ZZ= -24.1835 XY= 0.6105 XZ= 0.0110 YZ= 1.1366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.2819 YYY= -0.0748 ZZZ= -3.3436 XYY= 57.7786 XXY= -0.0046 XXZ= -9.0056 XZZ= 113.0893 YZZ= -0.0280 YYZ= -4.9324 XYZ= -6.8719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7635.0891 YYYY= -3243.9299 ZZZZ= -253.5405 XXXY= 9.4764 XXXZ= 16.8184 YYYX= 7.5990 YYYZ= -2.7471 ZZZX= -1.6326 ZZZY= -9.5570 XXYY= -2168.6717 XXZZ= -1995.3931 YYZZ= -609.9245 XXYZ= 48.2827 YYXZ= -2.1672 ZZXY= 2.2244 N-N= 1.826391351435D+03 E-N=-6.422408750560D+03 KE= 6.245693164993D+02 Exact polarizability: 557.976 -2.026 504.786 0.439 2.581 192.116 Approx polarizability:1012.044 -2.6251176.166 0.225 6.876 345.001 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 -0.00358 -0.00128 -0.00120 4 Ag(107 0.00002 -0.00411 -0.00147 -0.00137 5 Ag(107 0.00000 0.00074 0.00026 0.00025 6 Ag(107 0.00002 -0.00415 -0.00148 -0.00139 7 Ag(107 0.00002 -0.00354 -0.00126 -0.00118 8 N(14) -0.00112 -0.36135 -0.12894 -0.12053 9 C(13) 0.00383 4.30009 1.53438 1.43436 10 C(13) 0.00044 0.49024 0.17493 0.16353 11 C(13) 0.00006 0.06873 0.02453 0.02293 12 C(13) 0.00044 0.49949 0.17823 0.16661 13 C(13) 0.00395 4.44168 1.58490 1.48158 14 H(1) 0.00000 -0.01707 -0.00609 -0.00569 15 H(1) 0.00005 0.22049 0.07867 0.07355 16 H(1) 0.00000 0.00525 0.00187 0.00175 17 H(1) 0.00000 0.00432 0.00154 0.00144 18 H(1) 0.00005 0.21723 0.07751 0.07246 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007400 0.012439 -0.005039 2 Atom 0.012262 0.009812 -0.022075 3 Atom -0.002559 -0.000106 0.002665 4 Atom -0.004062 0.001406 0.002656 5 Atom -0.007373 0.013402 -0.006029 6 Atom -0.004075 0.000888 0.003188 7 Atom -0.002572 0.000401 0.002171 8 Atom 0.000205 0.001351 -0.001557 9 Atom 0.001720 0.000382 -0.002103 10 Atom 0.001440 -0.000417 -0.001022 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001467 -0.000433 -0.001034 13 Atom 0.001749 0.000394 -0.002143 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002756 -0.000551 -0.002206 16 Atom 0.000689 -0.000248 -0.000441 17 Atom 0.000699 -0.000253 -0.000446 18 Atom 0.002792 -0.000553 -0.002239 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000199 0.000100 0.002420 2 Atom 0.000758 -0.000028 -0.000171 3 Atom 0.005513 0.001748 -0.001147 4 Atom -0.005847 0.002729 0.001369 5 Atom -0.000229 -0.000136 -0.002850 6 Atom 0.005905 -0.002034 0.001140 7 Atom -0.005463 -0.002456 -0.001356 8 Atom 0.000002 0.000026 0.000324 9 Atom -0.002475 -0.000312 0.000335 10 Atom 0.000136 0.000002 0.000069 11 Atom 0.000005 0.000006 0.000043 12 Atom -0.000120 -0.000057 0.000074 13 Atom 0.002557 0.000321 0.000318 14 Atom 0.000002 0.000003 0.000009 15 Atom -0.000816 0.000004 0.000182 16 Atom 0.000185 0.000035 0.000022 17 Atom -0.000181 -0.000026 0.000022 18 Atom 0.000876 0.000079 0.000201 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.9981 0.0173 -0.0599 1 Ag(107 Bbb -0.0054 0.116 0.041 0.039 0.0617 -0.1338 0.9891 Bcc 0.0128 -0.277 -0.099 -0.092 -0.0091 0.9909 0.1346 Baa -0.0221 0.479 0.171 0.160 0.0007 0.0054 1.0000 2 Ag(107 Bbb 0.0096 -0.208 -0.074 -0.069 -0.2738 0.9618 -0.0050 Bcc 0.0125 -0.271 -0.097 -0.090 0.9618 0.2738 -0.0021 Baa -0.0074 0.161 0.057 0.054 0.7661 -0.6100 -0.2023 3 Ag(107 Bbb 0.0031 -0.066 -0.024 -0.022 0.0602 -0.2453 0.9676 Bcc 0.0043 -0.094 -0.034 -0.031 0.6399 0.7534 0.1512 Baa -0.0086 0.187 0.067 0.062 0.8177 0.5133 -0.2606 4 Ag(107 Bbb 0.0034 -0.074 -0.027 -0.025 0.1246 0.2843 0.9506 Bcc 0.0052 -0.112 -0.040 -0.037 -0.5620 0.8098 -0.1685 Baa -0.0074 0.161 0.057 0.054 0.9853 0.0338 0.1674 5 Ag(107 Bbb -0.0064 0.139 0.050 0.046 -0.1705 0.1384 0.9756 Bcc 0.0138 -0.300 -0.107 -0.100 -0.0098 0.9898 -0.1421 Baa -0.0085 0.184 0.066 0.061 0.8182 -0.5406 0.1958 6 Ag(107 Bbb 0.0036 -0.079 -0.028 -0.026 -0.0816 0.2279 0.9703 Bcc 0.0048 -0.105 -0.037 -0.035 0.5691 0.8098 -0.1424 Baa -0.0075 0.164 0.058 0.055 0.7696 0.5763 0.2751 7 Ag(107 Bbb 0.0029 -0.062 -0.022 -0.021 -0.0765 -0.3445 0.9357 Bcc 0.0047 -0.101 -0.036 -0.034 -0.6340 0.7411 0.2210 Baa -0.0016 -0.061 -0.022 -0.020 -0.0140 -0.1093 0.9939 8 N(14) Bbb 0.0002 0.008 0.003 0.003 0.9999 -0.0054 0.0135 Bcc 0.0014 0.053 0.019 0.018 0.0039 0.9940 0.1094 Baa -0.0021 -0.288 -0.103 -0.096 -0.0109 -0.1418 0.9898 9 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 0.6119 0.7820 0.1188 Bcc 0.0037 0.490 0.175 0.163 0.7909 -0.6070 -0.0782 Baa -0.0010 -0.138 -0.049 -0.046 0.0056 -0.1136 0.9935 10 C(13) Bbb -0.0004 -0.056 -0.020 -0.019 -0.0726 0.9909 0.1137 Bcc 0.0014 0.195 0.069 0.065 0.9973 0.0728 0.0027 Baa -0.0005 -0.062 -0.022 -0.021 -0.0059 -0.0872 0.9962 11 C(13) Bbb 0.0000 0.004 0.001 0.001 -0.0146 0.9961 0.0871 Bcc 0.0004 0.058 0.021 0.019 0.9999 0.0141 0.0072 Baa -0.0010 -0.140 -0.050 -0.047 0.0169 -0.1168 0.9930 12 C(13) Bbb -0.0004 -0.058 -0.021 -0.019 0.0660 0.9911 0.1155 Bcc 0.0015 0.198 0.071 0.066 0.9977 -0.0636 -0.0245 Baa -0.0022 -0.293 -0.104 -0.098 -0.0039 -0.1187 0.9929 13 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 -0.6134 0.7845 0.0913 Bcc 0.0038 0.503 0.180 0.168 0.7898 0.6087 0.0759 Baa -0.0003 -0.152 -0.054 -0.051 -0.0041 -0.0942 0.9955 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 -0.0042 0.9955 0.0942 Bcc 0.0005 0.252 0.090 0.084 1.0000 0.0038 0.0045 Baa -0.0022 -1.188 -0.424 -0.396 -0.0200 -0.1177 0.9929 15 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 0.2269 0.9666 0.1191 Bcc 0.0029 1.572 0.561 0.525 0.9737 -0.2276 -0.0074 Baa -0.0004 -0.237 -0.084 -0.079 -0.0148 -0.0967 0.9952 16 H(1) Bbb -0.0003 -0.150 -0.054 -0.050 -0.1901 0.9774 0.0921 Bcc 0.0007 0.387 0.138 0.129 0.9817 0.1878 0.0328 Baa -0.0004 -0.239 -0.085 -0.080 0.0056 -0.1054 0.9944 17 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 0.1825 0.9778 0.1026 Bcc 0.0007 0.391 0.139 0.130 0.9832 -0.1809 -0.0247 Baa -0.0023 -1.207 -0.431 -0.403 0.0052 -0.1195 0.9928 18 H(1) Bbb -0.0007 -0.399 -0.142 -0.133 -0.2411 0.9634 0.1172 Bcc 0.0030 1.606 0.573 0.536 0.9705 0.2400 0.0238 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 19:27:22 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-3.27729989D+00-4.96963284D-03-3.63694559D-01 Polarizability= 5.57975894D+02-2.02594823D+00 5.04786447D+02 4.39325138D-01 2.58074369D+00 1.92116117D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000010073 -0.000057043 -0.000012753 2 47 -0.000002127 -0.000001559 0.000220453 3 47 -0.000058850 0.000121358 0.000075041 4 47 -0.000036045 -0.000101586 0.000029088 5 47 0.000014932 0.000046853 -0.000010391 6 47 0.000036674 -0.000119289 0.000050919 7 47 0.000053211 0.000101223 0.000052678 8 7 0.000002655 0.000029959 0.000233128 9 6 0.000047209 -0.000029314 0.000023074 10 6 -0.000056267 -0.000041432 0.000231936 11 6 0.000001155 -0.000046296 0.000170767 12 6 0.000054148 -0.000043730 0.000233489 13 6 -0.000045215 -0.000021940 0.000024285 14 1 -0.000000537 0.000010297 -0.000284656 15 1 -0.000031273 0.000027639 -0.000214709 16 1 0.000013365 0.000046976 -0.000305355 17 1 -0.000012506 0.000048846 -0.000303721 18 1 0.000029547 0.000029040 -0.000213272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305355 RMS 0.000114089 Leave Link 716 at Wed Jul 16 19:27:33 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Wed Jul 16 19:27:45 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1826.3914609115 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 19:27:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 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 19:28:13 2008, MaxMem= 1009254400 cpu: 24.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1826.3915703876 hartrees. Leave Link 303 at Wed Jul 16 19:28:24 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. of initial guess= 0.7574 Leave Link 401 at Wed Jul 16 19:28:35 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. 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= -1268.86613923455 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.86613923455 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 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=3.39D-04 MaxDP=7.65D-03 OVMax= 2.39D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.86625634584 Delta-E= -0.000117111287 Rises=F Damp=T DIIS: error= 6.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.86625634584 IErMin= 2 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: -0.833D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.827D+00 0.183D+01 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=4.73D-03 DE=-1.17D-04 OVMax= 8.25D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.86647911440 Delta-E= -0.000222768564 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.86647911440 IErMin= 3 ErrMin= 9.64D-05 ErrMax= 9.64D-05 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 9.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.425D+00 0.748D+00 Coeff: -0.173D+00 0.425D+00 0.748D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=7.01D-04 DE=-2.23D-04 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.86647986685 Delta-E= -0.000000752446 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.86647986685 IErMin= 3 ErrMin= 9.64D-05 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 6.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.360D-01-0.228D-01 0.486D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.402D+00 0.598D+00 Coeff: 0.360D-01-0.228D-01 0.486D+00 0.501D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.57D-04 DE=-7.52D-07 OVMax= 5.13D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.86648164586 Delta-E= -0.000001779005 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.86648164586 IErMin= 5 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 5.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-01-0.599D-01 0.103D+00 0.180D+00 0.738D+00 Coeff: 0.394D-01-0.599D-01 0.103D+00 0.180D+00 0.738D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=8.58D-05 DE=-1.78D-06 OVMax= 7.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.86648175085 Delta-E= -0.000000104993 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.86648175085 IErMin= 6 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.344D-01 0.116D-01 0.503D-01 0.454D+00 0.498D+00 Coeff: 0.207D-01-0.344D-01 0.116D-01 0.503D-01 0.454D+00 0.498D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=8.51D-05 DE=-1.05D-07 OVMax= 4.17D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.86648178937 Delta-E= -0.000000038521 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.86648178937 IErMin= 7 ErrMin= 4.93D-06 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 5.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.639D-02-0.222D-01-0.399D-01-0.362D-01 0.195D+00 Coeff-Com: 0.901D+00 Coeff: -0.467D-02 0.639D-02-0.222D-01-0.399D-01-0.362D-01 0.195D+00 Coeff: 0.901D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=6.28D-05 DE=-3.85D-08 OVMax= 4.95D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.86648181084 Delta-E= -0.000000021474 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.86648181084 IErMin= 8 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 7.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-02 0.142D-01-0.201D-01-0.454D-01-0.147D+00 0.188D-01 Coeff-Com: 0.604D+00 0.585D+00 Coeff: -0.912D-02 0.142D-01-0.201D-01-0.454D-01-0.147D+00 0.188D-01 Coeff: 0.604D+00 0.585D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=4.70D-05 DE=-2.15D-08 OVMax= 3.02D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.86648181883 Delta-E= -0.000000007984 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.86648181883 IErMin= 9 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.342D-02 0.585D-05-0.541D-02-0.498D-01-0.652D-01 Coeff-Com: -0.185D+00 0.344D+00 0.960D+00 Coeff: -0.196D-02 0.342D-02 0.585D-05-0.541D-02-0.498D-01-0.652D-01 Coeff: -0.185D+00 0.344D+00 0.960D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.14D-05 DE=-7.98D-09 OVMax= 3.13D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.86648182279 Delta-E= -0.000000003959 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.86648182279 IErMin=10 ErrMin= 7.72D-07 ErrMax= 7.72D-07 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.351D-03 0.326D-02 0.351D-02-0.391D-02-0.339D-01 Coeff-Com: -0.216D+00 0.864D-01 0.534D+00 0.627D+00 Coeff: 0.364D-03-0.351D-03 0.326D-02 0.351D-02-0.391D-02-0.339D-01 Coeff: -0.216D+00 0.864D-01 0.534D+00 0.627D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.14D-05 DE=-3.96D-09 OVMax= 9.69D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.86648182332 Delta-E= -0.000000000534 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.86648182332 IErMin=11 ErrMin= 4.52D-07 ErrMax= 4.52D-07 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-03-0.109D-02 0.184D-02 0.320D-02 0.118D-01 0.323D-02 Coeff-Com: -0.717D-01-0.549D-01 0.124D-01 0.405D+00 0.689D+00 Coeff: 0.712D-03-0.109D-02 0.184D-02 0.320D-02 0.118D-01 0.323D-02 Coeff: -0.717D-01-0.549D-01 0.124D-01 0.405D+00 0.689D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=7.83D-06 DE=-5.34D-10 OVMax= 5.22D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.86648182346 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.86648182346 IErMin=12 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.633D-03 0.297D-03 0.126D-02 0.931D-02 0.138D-01 Coeff-Com: 0.189D-01-0.634D-01-0.164D+00 0.981D-01 0.485D+00 0.601D+00 Coeff: 0.372D-03-0.633D-03 0.297D-03 0.126D-02 0.931D-02 0.138D-01 Coeff: 0.189D-01-0.634D-01-0.164D+00 0.981D-01 0.485D+00 0.601D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.97D-08 MaxDP=2.57D-06 DE=-1.44D-10 OVMax= 2.06D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.86648182350 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.86648182350 IErMin=13 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.514D-04-0.342D-03-0.168D-03 0.150D-02 0.657D-02 Coeff-Com: 0.300D-01-0.190D-01-0.938D-01-0.456D-01 0.775D-01 0.229D+00 Coeff-Com: 0.815D+00 Coeff: 0.112D-04-0.514D-04-0.342D-03-0.168D-03 0.150D-02 0.657D-02 Coeff: 0.300D-01-0.190D-01-0.938D-01-0.456D-01 0.775D-01 0.229D+00 Coeff: 0.815D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=1.49D-06 DE=-3.46D-11 OVMax= 9.71D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.86648182349 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.86648182350 IErMin=14 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.806D-04-0.129D-03-0.304D-03-0.123D-02-0.358D-03 Coeff-Com: 0.360D-02 0.406D-02 0.154D-02-0.187D-01-0.421D-01-0.421D-01 Coeff-Com: 0.203D+00 0.893D+00 Coeff: -0.519D-04 0.806D-04-0.129D-03-0.304D-03-0.123D-02-0.358D-03 Coeff: 0.360D-02 0.406D-02 0.154D-02-0.187D-01-0.421D-01-0.421D-01 Coeff: 0.203D+00 0.893D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.98D-07 DE= 1.14D-11 OVMax= 2.85D-06 Cycle 15 Pass 1 IDiag 1: E= -1268.86648182350 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.32D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1268.86648182350 IErMin=15 ErrMin= 9.32D-09 ErrMax= 9.32D-09 EMaxC= 1.00D-01 BMatC= 4.95D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.329D-04-0.214D-04-0.828D-04-0.519D-03-0.574D-03 Coeff-Com: -0.840D-03 0.293D-02 0.727D-02-0.228D-02-0.199D-01-0.387D-01 Coeff-Com: -0.446D-02 0.340D+00 0.717D+00 Coeff: -0.195D-04 0.329D-04-0.214D-04-0.828D-04-0.519D-03-0.574D-03 Coeff: -0.840D-03 0.293D-02 0.727D-02-0.228D-02-0.199D-01-0.387D-01 Coeff: -0.446D-02 0.340D+00 0.717D+00 Gap= 0.041 Goal= None Shift= 0.000 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=8.81D-08 DE=-1.09D-11 OVMax= 4.42D-07 SCF Done: E(UB+HF-LYP) = -1268.86648182 A.U. after 15 cycles Convg = 0.2561D-08 -V/T = 3.0316 S**2 = 0.7574 KE= 6.245693225156D+02 PE=-6.422408859327D+03 EE= 2.702581484600D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Wed Jul 16 19:32:33 2008, MaxMem= 1009254400 cpu: 906.0 (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 smallest alpha delta epsilon is 0.40937946D-01 **** Warning!!: The largest beta MO coefficient is 0.10274277D+02 **** Warning!!: The smallest beta delta epsilon is 0.95428907D-01 Leave Link 801 at Wed Jul 16 19:32:44 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= 18266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 19:33:06 2008, MaxMem= 1009254400 cpu: 45.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 19:33:18 2008, MaxMem= 1009254400 cpu: 2.4 (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 19:44:52 2008, MaxMem= 1009254400 cpu: 2731.0 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365109. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 1.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.557976D+03 2 0.198271D+01 0.504784D+03 3 -0.543956D+00 0.257659D+01 0.192114D+03 Isotropic polarizability for W= 0.000000 418.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 19:54:43 2008, MaxMem= 1009254400 cpu: 2313.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39205 -10.27097 -10.27076 -10.25444 -10.24502 Alpha occ. eigenvalues -- -10.24471 -3.60412 -3.59423 -3.59083 -3.58747 Alpha occ. eigenvalues -- -3.58730 -3.58698 -3.58682 -2.24426 -2.24402 Alpha occ. eigenvalues -- -2.23885 -2.23378 -2.23279 -2.23159 -2.23100 Alpha occ. eigenvalues -- -2.23072 -2.22732 -2.22703 -2.22669 -2.22661 Alpha occ. eigenvalues -- -2.22644 -2.22629 -2.22619 -2.22501 -2.22491 Alpha occ. eigenvalues -- -2.22382 -2.22365 -2.22315 -2.22299 -0.99235 Alpha occ. eigenvalues -- -0.84532 -0.80621 -0.67363 -0.66860 -0.56984 Alpha occ. eigenvalues -- -0.52279 -0.50954 -0.47372 -0.45228 -0.43910 Alpha occ. eigenvalues -- -0.40651 -0.37234 -0.36816 -0.36207 -0.34965 Alpha occ. eigenvalues -- -0.34743 -0.34517 -0.34476 -0.34232 -0.33962 Alpha occ. eigenvalues -- -0.33468 -0.33196 -0.33111 -0.32989 -0.32973 Alpha occ. eigenvalues -- -0.32606 -0.32560 -0.32352 -0.32191 -0.31706 Alpha occ. eigenvalues -- -0.30859 -0.30770 -0.30707 -0.30640 -0.30578 Alpha occ. eigenvalues -- -0.30554 -0.30452 -0.30431 -0.30348 -0.30195 Alpha occ. eigenvalues -- -0.30089 -0.30049 -0.30014 -0.29963 -0.29661 Alpha occ. eigenvalues -- -0.29032 -0.28965 -0.28892 -0.27354 -0.25866 Alpha occ. eigenvalues -- -0.19928 -0.19543 -0.12824 Alpha virt. eigenvalues -- -0.08730 -0.07424 -0.06754 -0.05548 -0.04499 Alpha virt. eigenvalues -- -0.03019 -0.02032 -0.01230 -0.00414 -0.00224 Alpha virt. eigenvalues -- 0.00367 0.02787 0.03271 0.03696 0.04030 Alpha virt. eigenvalues -- 0.04308 0.05011 0.05226 0.05475 0.05678 Alpha virt. eigenvalues -- 0.06099 0.07312 0.07683 0.08407 0.08700 Alpha virt. eigenvalues -- 0.08743 0.09042 0.09769 0.10016 0.10808 Alpha virt. eigenvalues -- 0.10984 0.11443 0.12018 0.12105 0.12479 Alpha virt. eigenvalues -- 0.13277 0.14098 0.14280 0.14353 0.14667 Alpha virt. eigenvalues -- 0.15963 0.17581 0.17655 0.18494 0.18958 Alpha virt. eigenvalues -- 0.21255 0.21481 0.22435 0.22992 0.24421 Alpha virt. eigenvalues -- 0.24458 0.26548 0.27788 0.28825 0.29147 Alpha virt. eigenvalues -- 0.30388 0.32487 0.33576 0.34886 0.36064 Alpha virt. eigenvalues -- 0.36160 0.36476 0.38944 0.39204 0.39992 Alpha virt. eigenvalues -- 0.41311 0.41817 0.44090 0.44383 0.47823 Alpha virt. eigenvalues -- 0.49467 0.49739 0.50050 0.54046 0.54547 Alpha virt. eigenvalues -- 0.54845 0.55943 0.58910 0.58996 0.59935 Alpha virt. eigenvalues -- 0.61125 0.61416 0.62566 0.62663 0.66334 Alpha virt. eigenvalues -- 0.67431 0.67831 0.69287 0.69650 0.70989 Alpha virt. eigenvalues -- 0.73194 0.73949 0.74826 0.77620 0.77796 Alpha virt. eigenvalues -- 0.79678 0.81343 0.82460 0.83952 0.84355 Alpha virt. eigenvalues -- 0.84826 0.86639 0.86668 0.88972 0.89909 Alpha virt. eigenvalues -- 0.90033 0.90567 0.95990 0.99348 0.99465 Alpha virt. eigenvalues -- 1.02722 1.06470 1.06882 1.07602 1.10545 Alpha virt. eigenvalues -- 1.11543 1.12950 1.15630 1.18701 1.18945 Alpha virt. eigenvalues -- 1.21074 1.38326 1.43281 1.53638 1.60363 Alpha virt. eigenvalues -- 1.66015 1.74547 1.81377 2.08150 2.87132 Beta occ. eigenvalues -- -14.39207 -10.27089 -10.27068 -10.25443 -10.24501 Beta occ. eigenvalues -- -10.24471 -3.60298 -3.59429 -3.59090 -3.58713 Beta occ. eigenvalues -- -3.58695 -3.58666 -3.58650 -2.24268 -2.24243 Beta occ. eigenvalues -- -2.23845 -2.23368 -2.23291 -2.23169 -2.23109 Beta occ. eigenvalues -- -2.23057 -2.22743 -2.22687 -2.22655 -2.22648 Beta occ. eigenvalues -- -2.22628 -2.22612 -2.22602 -2.22484 -2.22473 Beta occ. eigenvalues -- -2.22357 -2.22339 -2.22292 -2.22275 -0.99233 Beta occ. eigenvalues -- -0.84530 -0.80611 -0.67355 -0.66853 -0.56974 Beta occ. eigenvalues -- -0.52274 -0.50946 -0.47361 -0.45226 -0.43909 Beta occ. eigenvalues -- -0.40645 -0.37234 -0.36623 -0.36154 -0.34942 Beta occ. eigenvalues -- -0.34677 -0.34434 -0.34351 -0.34178 -0.33824 Beta occ. eigenvalues -- -0.33457 -0.33075 -0.33019 -0.32893 -0.32855 Beta occ. eigenvalues -- -0.32497 -0.32492 -0.32299 -0.32087 -0.31631 Beta occ. eigenvalues -- -0.30785 -0.30718 -0.30633 -0.30584 -0.30500 Beta occ. eigenvalues -- -0.30490 -0.30440 -0.30370 -0.30231 -0.30088 Beta occ. eigenvalues -- -0.30014 -0.29973 -0.29943 -0.29918 -0.29602 Beta occ. eigenvalues -- -0.28944 -0.28908 -0.28661 -0.27254 -0.25630 Beta occ. eigenvalues -- -0.19218 -0.18777 Beta virt. eigenvalues -- -0.09234 -0.08506 -0.07422 -0.06280 -0.05547 Beta virt. eigenvalues -- -0.04338 -0.02241 -0.01246 -0.00968 -0.00246 Beta virt. eigenvalues -- 0.00021 0.00483 0.03048 0.03318 0.04004 Beta virt. eigenvalues -- 0.04069 0.04358 0.04998 0.05426 0.05553 Beta virt. eigenvalues -- 0.05891 0.06303 0.07410 0.07759 0.08524 Beta virt. eigenvalues -- 0.08706 0.08858 0.09062 0.09765 0.10101 Beta virt. eigenvalues -- 0.10894 0.11102 0.11475 0.12024 0.12149 Beta virt. eigenvalues -- 0.12739 0.13613 0.14135 0.14357 0.14606 Beta virt. eigenvalues -- 0.14719 0.16029 0.17653 0.17883 0.18607 Beta virt. eigenvalues -- 0.19147 0.21413 0.21581 0.22563 0.23062 Beta virt. eigenvalues -- 0.24642 0.24875 0.26648 0.27805 0.29032 Beta virt. eigenvalues -- 0.29174 0.30742 0.32483 0.33700 0.34885 Beta virt. eigenvalues -- 0.36087 0.36198 0.36534 0.38934 0.39244 Beta virt. eigenvalues -- 0.39979 0.41332 0.41813 0.44102 0.44490 Beta virt. eigenvalues -- 0.47887 0.49827 0.49948 0.50099 0.54398 Beta virt. eigenvalues -- 0.54711 0.54965 0.56078 0.59074 0.59188 Beta virt. eigenvalues -- 0.60117 0.61234 0.61594 0.62653 0.62873 Beta virt. eigenvalues -- 0.66684 0.67594 0.67868 0.69339 0.69899 Beta virt. eigenvalues -- 0.71331 0.73384 0.74220 0.75001 0.77687 Beta virt. eigenvalues -- 0.78054 0.79870 0.81504 0.82664 0.84060 Beta virt. eigenvalues -- 0.84663 0.85029 0.86792 0.86970 0.89114 Beta virt. eigenvalues -- 0.90002 0.90093 0.90687 0.96164 0.99654 Beta virt. eigenvalues -- 0.99706 1.02723 1.06478 1.07109 1.07642 Beta virt. eigenvalues -- 1.10627 1.11630 1.12941 1.15780 1.18720 Beta virt. eigenvalues -- 1.18979 1.21145 1.38294 1.43297 1.53784 Beta virt. eigenvalues -- 1.60541 1.66050 1.74623 1.81435 2.08299 Beta virt. eigenvalues -- 2.87154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.478372 0.057294 0.112325 0.020592 0.003546 0.020867 2 Ag 0.057294 18.444855 0.082061 0.067223 0.065771 0.067073 3 Ag 0.112325 0.082061 18.807566 0.114119 0.017127 0.002162 4 Ag 0.020592 0.067223 0.114119 18.782009 0.130827 -0.014180 5 Ag 0.003546 0.065771 0.017127 0.130827 18.608143 0.132537 6 Ag 0.020867 0.067073 0.002162 -0.014180 0.132537 18.770692 7 Ag 0.110241 0.081811 -0.006198 0.002186 0.017553 0.115565 8 N 0.078606 0.016651 -0.013590 -0.001078 0.000266 -0.001140 9 C -0.015112 -0.001909 -0.006989 -0.000207 -0.000011 0.000729 10 C 0.001291 0.001835 -0.000610 -0.000011 0.000009 -0.000120 11 C -0.005411 -0.000550 0.001021 0.000021 -0.000001 0.000021 12 C 0.001310 0.001818 -0.001901 -0.000120 0.000009 -0.000012 13 C -0.014966 -0.001890 0.009132 0.000700 -0.000014 -0.000208 14 H 0.000987 0.000083 -0.000175 -0.000001 0.000000 -0.000001 15 H 0.005562 -0.004450 0.001528 -0.000049 -0.000021 0.000814 16 H 0.001931 -0.000192 0.000342 0.000003 -0.000001 -0.000005 17 H 0.001910 -0.000191 -0.000581 -0.000005 -0.000001 0.000003 18 H 0.005599 -0.004377 0.007560 0.000778 -0.000021 -0.000046 7 8 9 10 11 12 1 Ag 0.110241 0.078606 -0.015112 0.001291 -0.005411 0.001310 2 Ag 0.081811 0.016651 -0.001909 0.001835 -0.000550 0.001818 3 Ag -0.006198 -0.013590 -0.006989 -0.000610 0.001021 -0.001901 4 Ag 0.002186 -0.001078 -0.000207 -0.000011 0.000021 -0.000120 5 Ag 0.017553 0.000266 -0.000011 0.000009 -0.000001 0.000009 6 Ag 0.115565 -0.001140 0.000729 -0.000120 0.000021 -0.000012 7 Ag 18.818325 -0.013816 0.008988 -0.001914 0.001028 -0.000611 8 N -0.013816 6.390716 0.442708 -0.046070 -0.033899 -0.045938 9 C 0.008988 0.442708 5.268345 0.451948 -0.070440 -0.022978 10 C -0.001914 -0.046070 0.451948 5.083179 0.522851 -0.056285 11 C 0.001028 -0.033899 -0.070440 0.522851 5.000953 0.523030 12 C -0.000611 -0.045938 -0.022978 -0.056285 0.523030 5.080759 13 C -0.006981 0.442443 -0.194730 -0.023044 -0.070289 0.452235 14 H -0.000176 -0.000135 0.003997 -0.024590 0.324087 -0.024305 15 H 0.007894 -0.024826 0.327078 -0.045286 0.004704 -0.001063 16 H -0.000580 0.003497 -0.017230 0.316127 -0.018629 0.004165 17 H 0.000340 0.003484 0.000676 0.004159 -0.018722 0.316568 18 H 0.001537 -0.024905 0.006119 -0.001051 0.004719 -0.044974 13 14 15 16 17 18 1 Ag -0.014966 0.000987 0.005562 0.001931 0.001910 0.005599 2 Ag -0.001890 0.000083 -0.004450 -0.000192 -0.000191 -0.004377 3 Ag 0.009132 -0.000175 0.001528 0.000342 -0.000581 0.007560 4 Ag 0.000700 -0.000001 -0.000049 0.000003 -0.000005 0.000778 5 Ag -0.000014 0.000000 -0.000021 -0.000001 -0.000001 -0.000021 6 Ag -0.000208 -0.000001 0.000814 -0.000005 0.000003 -0.000046 7 Ag -0.006981 -0.000176 0.007894 -0.000580 0.000340 0.001537 8 N 0.442443 -0.000135 -0.024826 0.003497 0.003484 -0.024905 9 C -0.194730 0.003997 0.327078 -0.017230 0.000676 0.006119 10 C -0.023044 -0.024590 -0.045286 0.316127 0.004159 -0.001051 11 C -0.070289 0.324087 0.004704 -0.018629 -0.018722 0.004719 12 C 0.452235 -0.024305 -0.001063 0.004165 0.316568 -0.044974 13 C 5.267172 0.004018 0.006149 0.000668 -0.017195 0.327394 14 H 0.004018 0.474443 -0.000066 -0.001577 -0.001586 -0.000065 15 H 0.006149 -0.000066 0.467413 0.001534 0.000002 -0.000094 16 H 0.000668 -0.001577 0.001534 0.469889 -0.000082 0.000002 17 H -0.017195 -0.001586 0.000002 -0.000082 0.467854 0.001499 18 H 0.327394 -0.000065 -0.000094 0.000002 0.001499 0.466179 Mulliken atomic charges: 1 1 Ag 0.135055 2 Ag 0.127082 3 Ag -0.124898 4 Ag -0.102805 5 Ag 0.024280 6 Ag -0.094750 7 Ag -0.135193 8 N -0.172973 9 C -0.180982 10 C -0.182418 11 C -0.164492 12 C -0.181706 13 C -0.180593 14 H 0.245061 15 H 0.253176 16 H 0.240139 17 H 0.241869 18 H 0.254148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.135055 2 Ag 0.127082 3 Ag -0.124898 4 Ag -0.102805 5 Ag 0.024280 6 Ag -0.094750 7 Ag -0.135193 8 N -0.172973 9 C 0.072193 10 C 0.057721 11 C 0.080570 12 C 0.060163 13 C 0.073554 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 -0.009929 -0.010795 0.013450 0.000759 0.001394 0.000513 2 Ag -0.010795 0.012570 -0.004780 -0.010248 -0.008976 -0.009922 3 Ag 0.013450 -0.004780 0.284871 -0.014456 0.000162 -0.002141 4 Ag 0.000759 -0.010248 -0.014456 0.295835 0.018441 -0.023405 5 Ag 0.001394 -0.008976 0.000162 0.018441 -0.037574 0.019131 6 Ag 0.000513 -0.009922 -0.002141 -0.023405 0.019131 0.284134 7 Ag 0.012145 -0.005053 -0.023289 -0.002187 0.000348 -0.013421 8 N 0.002661 0.000189 0.000314 0.000089 -0.000025 0.000089 9 C -0.001229 0.000015 0.001414 0.000060 -0.000010 -0.000189 10 C 0.000071 0.000010 -0.000292 -0.000008 0.000000 0.000021 11 C -0.000015 0.000001 -0.000023 0.000000 0.000000 0.000000 12 C 0.000082 0.000011 0.000648 0.000021 0.000000 -0.000008 13 C -0.001308 0.000014 -0.006903 -0.000189 -0.000010 0.000058 14 H 0.000005 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H 0.000226 0.000059 -0.000361 -0.000019 0.000007 0.000060 16 H -0.000026 0.000000 -0.000014 0.000000 0.000000 0.000001 17 H -0.000023 0.000000 0.000080 0.000001 0.000000 0.000000 18 H 0.000255 0.000057 0.002977 0.000060 0.000007 -0.000019 7 8 9 10 11 12 1 Ag 0.012145 0.002661 -0.001229 0.000071 -0.000015 0.000082 2 Ag -0.005053 0.000189 0.000015 0.000010 0.000001 0.000011 3 Ag -0.023289 0.000314 0.001414 -0.000292 -0.000023 0.000648 4 Ag -0.002187 0.000089 0.000060 -0.000008 0.000000 0.000021 5 Ag 0.000348 -0.000025 -0.000010 0.000000 0.000000 0.000000 6 Ag -0.013421 0.000089 -0.000189 0.000021 0.000000 -0.000008 7 Ag 0.295376 0.000366 -0.007177 0.000670 -0.000026 -0.000294 8 N 0.000366 -0.000894 -0.001895 0.000291 -0.000005 0.000284 9 C -0.007177 -0.001895 0.013772 -0.002103 0.000159 0.000007 10 C 0.000670 0.000291 -0.002103 0.001226 -0.000083 -0.000214 11 C -0.000026 -0.000005 0.000159 -0.000083 0.000315 -0.000083 12 C -0.000294 0.000284 0.000007 -0.000214 -0.000083 0.001200 13 C 0.001386 -0.001813 0.000241 0.000009 0.000157 -0.002056 14 H 0.000000 0.000000 -0.000006 0.000001 0.000007 0.000001 15 H 0.003103 0.000439 -0.002904 0.000294 -0.000023 -0.000038 16 H 0.000084 0.000007 -0.000201 0.000099 -0.000027 -0.000011 17 H -0.000014 0.000007 -0.000011 -0.000011 -0.000027 0.000099 18 H -0.000354 0.000428 0.000009 -0.000038 -0.000023 0.000282 13 14 15 16 17 18 1 Ag -0.001308 0.000005 0.000226 -0.000026 -0.000023 0.000255 2 Ag 0.000014 -0.000001 0.000059 0.000000 0.000000 0.000057 3 Ag -0.006903 0.000000 -0.000361 -0.000014 0.000080 0.002977 4 Ag -0.000189 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 0.000058 0.000000 0.000060 0.000001 0.000000 -0.000019 7 Ag 0.001386 0.000000 0.003103 0.000084 -0.000014 -0.000354 8 N -0.001813 0.000000 0.000439 0.000007 0.000007 0.000428 9 C 0.000241 -0.000006 -0.002904 -0.000201 -0.000011 0.000009 10 C 0.000009 0.000001 0.000294 0.000099 -0.000011 -0.000038 11 C 0.000157 0.000007 -0.000023 -0.000027 -0.000027 -0.000023 12 C -0.002056 0.000001 -0.000038 -0.000011 0.000099 0.000282 13 C 0.013392 -0.000006 0.000007 -0.000011 -0.000199 -0.002812 14 H -0.000006 -0.000021 0.000000 0.000001 0.000001 0.000000 15 H 0.000007 0.000000 0.000197 0.000036 0.000000 -0.000005 16 H -0.000011 0.000001 0.000036 0.000084 0.000000 0.000000 17 H -0.000199 0.000001 0.000000 0.000000 0.000084 0.000036 18 H -0.002812 0.000000 -0.000005 0.000000 0.000036 0.000170 Mulliken atomic spin densities: 1 1 Ag 0.008235 2 Ag -0.036847 3 Ag 0.251658 4 Ag 0.264753 5 Ag -0.007104 6 Ag 0.254901 7 Ag 0.261663 8 N 0.000530 9 C -0.000048 10 C -0.000058 11 C 0.000304 12 C -0.000072 13 C -0.000044 14 H -0.000019 15 H 0.001077 16 H 0.000022 17 H 0.000021 18 H 0.001030 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.376133 2 Ag 0.239871 3 Ag -0.162223 4 Ag -0.126052 5 Ag 0.032539 6 Ag -0.110805 7 Ag -0.175849 8 N -0.467095 9 C 0.090480 10 C -0.112921 11 C 0.071851 12 C -0.112151 13 C 0.091569 14 H 0.049347 15 H 0.104715 16 H 0.051709 17 H 0.053368 18 H 0.105512 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.376133 2 Ag 0.239871 3 Ag -0.162223 4 Ag -0.126052 5 Ag 0.032539 6 Ag -0.110805 7 Ag -0.175849 8 N -0.467095 9 C 0.195195 10 C -0.061213 11 C 0.121198 12 C -0.058783 13 C 0.197082 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): = 9373.8460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3306 Y= 0.0120 Z= 0.9192 Tot= 8.3811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.1452 YY= -168.9127 ZZ= -180.3023 XY= -0.6072 XZ= 0.0226 YZ= 1.1373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9749 YY= -12.7926 ZZ= -24.1822 XY= -0.6072 XZ= 0.0226 YZ= 1.1373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -137.2691 YYY= 0.0700 ZZZ= 3.4856 XYY= 57.7737 XXY= 0.0129 XXZ= 8.7675 XZZ= 113.0877 YZZ= 0.0251 YYZ= 4.9569 XYZ= -6.8719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7635.3190 YYYY= -3243.9240 ZZZZ= -253.5379 XXXY= -9.4916 XXXZ= -15.5291 YYYX= -7.6341 YYYZ= -2.7373 ZZZX= 0.7330 ZZZY= -9.5508 XXYY= -2168.6809 XXZZ= -1995.4262 YYZZ= -609.9200 XXYZ= 48.2809 YYXZ= 2.0622 ZZXY= -2.2041 N-N= 1.826391570388D+03 E-N=-6.422408862619D+03 KE= 6.245693225156D+02 Exact polarizability: 557.976 1.983 504.784 -0.544 2.577 192.114 Approx polarizability:1012.046 2.5011176.159 -0.568 6.870 344.999 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 -0.00354 -0.00126 -0.00118 4 Ag(107 0.00002 -0.00415 -0.00148 -0.00138 5 Ag(107 0.00000 0.00074 0.00026 0.00025 6 Ag(107 0.00002 -0.00411 -0.00147 -0.00137 7 Ag(107 0.00002 -0.00358 -0.00128 -0.00119 8 N(14) -0.00112 -0.36137 -0.12895 -0.12054 9 C(13) 0.00395 4.43732 1.58335 1.48013 10 C(13) 0.00044 0.49924 0.17814 0.16653 11 C(13) 0.00006 0.06873 0.02453 0.02293 12 C(13) 0.00044 0.49057 0.17505 0.16364 13 C(13) 0.00383 4.30493 1.53611 1.43597 14 H(1) 0.00000 -0.01707 -0.00609 -0.00569 15 H(1) 0.00005 0.21744 0.07759 0.07253 16 H(1) 0.00000 0.00432 0.00154 0.00144 17 H(1) 0.00000 0.00524 0.00187 0.00175 18 H(1) 0.00005 0.22017 0.07856 0.07344 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007400 0.012439 -0.005039 2 Atom 0.012263 0.009812 -0.022075 3 Atom -0.002571 0.000401 0.002170 4 Atom -0.004070 0.000889 0.003181 5 Atom -0.007373 0.013403 -0.006029 6 Atom -0.004069 0.001405 0.002664 7 Atom -0.002559 -0.000105 0.002665 8 Atom 0.000205 0.001351 -0.001557 9 Atom 0.001748 0.000394 -0.002142 10 Atom 0.001466 -0.000432 -0.001033 11 Atom 0.000433 0.000026 -0.000459 12 Atom 0.001440 -0.000418 -0.001023 13 Atom 0.001721 0.000382 -0.002104 14 Atom 0.000473 -0.000188 -0.000285 15 Atom 0.002790 -0.000552 -0.002238 16 Atom 0.000698 -0.000253 -0.000445 17 Atom 0.000689 -0.000248 -0.000441 18 Atom 0.002758 -0.000551 -0.002207 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000190 -0.000097 0.002420 2 Atom -0.000752 0.000000 -0.000171 3 Atom 0.005461 0.002474 -0.001350 4 Atom -0.005906 0.002040 0.001146 5 Atom 0.000215 0.000140 -0.002850 6 Atom 0.005846 -0.002725 0.001363 7 Atom -0.005516 -0.001729 -0.001153 8 Atom -0.000001 -0.000024 0.000324 9 Atom -0.002554 -0.000317 0.000315 10 Atom 0.000120 0.000059 0.000074 11 Atom -0.000005 -0.000005 0.000043 12 Atom -0.000136 0.000001 0.000069 13 Atom 0.002478 0.000316 0.000338 14 Atom -0.000002 -0.000003 0.000009 15 Atom -0.000875 -0.000074 0.000200 16 Atom 0.000181 0.000027 0.000022 17 Atom -0.000185 -0.000034 0.000022 18 Atom 0.000818 0.000001 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 0.9982 -0.0166 0.0579 1 Ag(107 Bbb -0.0054 0.116 0.042 0.039 -0.0596 -0.1338 0.9892 Bcc 0.0128 -0.277 -0.099 -0.092 0.0087 0.9909 0.1346 Baa -0.0221 0.479 0.171 0.160 0.0001 0.0054 1.0000 2 Ag(107 Bbb 0.0096 -0.208 -0.074 -0.069 0.2719 0.9623 -0.0052 Bcc 0.0125 -0.271 -0.097 -0.090 0.9623 -0.2719 0.0013 Baa -0.0075 0.164 0.058 0.055 0.7696 -0.5758 -0.2760 3 Ag(107 Bbb 0.0029 -0.062 -0.022 -0.021 0.0720 -0.3513 0.9335 Bcc 0.0047 -0.101 -0.036 -0.034 0.6345 0.7383 0.2289 Baa -0.0085 0.184 0.066 0.061 0.8180 0.5406 -0.1965 4 Ag(107 Bbb 0.0036 -0.079 -0.028 -0.026 0.0835 0.2264 0.9704 Bcc 0.0048 -0.105 -0.037 -0.035 -0.5691 0.8102 -0.1401 Baa -0.0074 0.161 0.057 0.054 0.9850 -0.0334 -0.1696 5 Ag(107 Bbb -0.0064 0.139 0.050 0.046 0.1726 0.1384 0.9752 Bcc 0.0138 -0.300 -0.107 -0.100 0.0091 0.9898 -0.1421 Baa -0.0086 0.187 0.067 0.062 0.8180 -0.5132 0.2599 6 Ag(107 Bbb 0.0034 -0.074 -0.027 -0.025 -0.1231 0.2852 0.9505 Bcc 0.0052 -0.112 -0.040 -0.037 0.5620 0.8095 -0.1702 Baa -0.0074 0.161 0.057 0.054 0.7661 0.6104 0.2014 7 Ag(107 Bbb 0.0031 -0.066 -0.024 -0.022 -0.0674 -0.2353 0.9696 Bcc 0.0043 -0.094 -0.034 -0.031 -0.6392 0.7563 0.1392 Baa -0.0016 -0.061 -0.022 -0.020 0.0131 -0.1093 0.9939 8 N(14) Bbb 0.0002 0.008 0.003 0.003 0.9999 0.0048 -0.0127 Bcc 0.0014 0.053 0.019 0.018 -0.0034 0.9940 0.1094 Baa -0.0022 -0.293 -0.104 -0.098 0.0031 -0.1185 0.9930 9 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 0.6133 0.7845 0.0917 Bcc 0.0037 0.503 0.179 0.168 0.7898 -0.6087 -0.0751 Baa -0.0010 -0.140 -0.050 -0.047 -0.0179 -0.1168 0.9930 10 C(13) Bbb -0.0004 -0.058 -0.021 -0.019 -0.0662 0.9911 0.1154 Bcc 0.0015 0.198 0.071 0.066 0.9976 0.0636 0.0254 Baa -0.0005 -0.062 -0.022 -0.021 0.0051 -0.0872 0.9962 11 C(13) Bbb 0.0000 0.004 0.001 0.001 0.0137 0.9961 0.0871 Bcc 0.0004 0.058 0.021 0.019 0.9999 -0.0132 -0.0063 Baa -0.0010 -0.138 -0.049 -0.046 -0.0065 -0.1136 0.9935 12 C(13) Bbb -0.0004 -0.056 -0.020 -0.019 0.0725 0.9909 0.1137 Bcc 0.0015 0.195 0.069 0.065 0.9974 -0.0727 -0.0018 Baa -0.0021 -0.288 -0.103 -0.096 0.0101 -0.1420 0.9898 13 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.6120 0.7820 0.1184 Bcc 0.0037 0.490 0.175 0.164 0.7908 0.6069 0.0790 Baa -0.0003 -0.152 -0.054 -0.051 0.0032 -0.0942 0.9955 14 H(1) Bbb -0.0002 -0.100 -0.036 -0.033 0.0040 0.9955 0.0942 Bcc 0.0005 0.252 0.090 0.084 1.0000 -0.0037 -0.0036 Baa -0.0023 -1.207 -0.431 -0.402 -0.0061 -0.1195 0.9928 15 H(1) Bbb -0.0007 -0.398 -0.142 -0.133 0.2407 0.9635 0.1174 Bcc 0.0030 1.605 0.573 0.535 0.9706 -0.2397 -0.0229 Baa -0.0004 -0.239 -0.085 -0.080 -0.0065 -0.1054 0.9944 16 H(1) Bbb -0.0003 -0.152 -0.054 -0.051 -0.1826 0.9778 0.1024 Bcc 0.0007 0.391 0.139 0.130 0.9832 0.1810 0.0256 Baa -0.0004 -0.237 -0.084 -0.079 0.0139 -0.0967 0.9952 17 H(1) Bbb -0.0003 -0.150 -0.054 -0.050 0.1899 0.9775 0.0923 Bcc 0.0007 0.387 0.138 0.129 0.9817 -0.1877 -0.0319 Baa -0.0022 -1.189 -0.424 -0.397 0.0190 -0.1177 0.9929 18 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.2272 0.9666 0.1189 Bcc 0.0029 1.574 0.562 0.525 0.9737 0.2279 0.0083 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 19:54:55 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-3.27749689D+00 4.72922794D-03 3.61640423D-01 Polarizability= 5.57976045D+02 1.98270880D+00 5.04784152D+02 -5.43956160D-01 2.57658988D+00 1.92114257D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000008902 0.000057284 0.000007633 2 47 -0.000003015 0.000005329 -0.000222878 3 47 0.000053977 -0.000102132 -0.000052551 4 47 0.000040727 0.000113009 -0.000050391 5 47 0.000015050 -0.000035446 0.000011262 6 47 -0.000039758 0.000095328 -0.000028595 7 47 -0.000059608 -0.000122309 -0.000074652 8 7 0.000001804 -0.000029083 -0.000226551 9 6 -0.000042590 0.000021067 -0.000026642 10 6 0.000051211 0.000046673 -0.000232084 11 6 0.000001716 0.000041912 -0.000171566 12 6 -0.000053583 0.000044058 -0.000230652 13 6 0.000045302 0.000027937 -0.000025361 14 1 -0.000000945 -0.000009837 0.000285032 15 1 0.000029285 -0.000029120 0.000214307 16 1 -0.000012156 -0.000049471 0.000303193 17 1 0.000012604 -0.000047361 0.000304874 18 1 -0.000031121 -0.000027839 0.000215621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304874 RMS 0.000113607 Leave Link 716 at Wed Jul 16 19:55:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 8.00D-04 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 2.40D-03 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 9.26D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 2 KMax= 3 EMax= 1.03D+01 Final packed hyperpolarizability: K= 1 block: 1 1 0.135192D+04 K= 2 block: 1 2 1 -0.745266D+00 2 0.238431D+03 -0.207530D+00 K= 3 block: 1 2 3 1 -0.352190D-01 2 -0.106561D+04 0.607557D+00 3 0.260139D+03 0.109935D+01 0.492285D+00 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 11 EMax= 1.39D-01 Leave Link 106 at Wed Jul 16 19:55:18 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l716.exe) Dipole =-3.27693253D+00-1.19321490D-04-1.02628549D-03 Polarizability= 5.57620750D+02 2.90597247D-02 5.04145232D+02 -1.07721375D-01 2.55242116D+00 1.91882447D+02 HyperPolar = 1.35192241D+03-7.45266314D-01 2.38431024D+02 -2.07530074D-01-3.52190199D-02-1.06561320D+03 6.07556664D-01 2.60138994D+02 1.09935490D+00 4.92285131D-01 Full mass-weighted force constant matrix: Low frequencies --- -0.0002 0.0002 0.0002 2.4366 2.7811 3.7971 Low frequencies --- 6.7409 9.8799 13.6986 Diagonal vibrational polarizability: 27.7081288 39.1722835 206.9473194 Diagonal vibrational hyperpolarizability: -487.1655730 -17.4049388 -82.1439541 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.6293 9.5330 13.6476 Red. masses -- 15.0188 15.8078 4.8213 Frc consts -- 0.0004 0.0008 0.0005 IR Inten -- 0.0001 0.6252 0.0001 Raman Activ -- 2.2276 1.6607 2.0370 Depolar (P) -- 0.7249 0.7500 0.7425 Depolar (U) -- 0.8405 0.8571 0.8522 Atom AN X Y Z X Y Z X Y Z 1 47 -0.01 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 3 47 -0.02 0.01 -0.15 0.01 -0.01 0.18 0.00 0.00 0.07 4 47 0.02 0.02 0.18 -0.03 0.00 -0.07 -0.01 0.00 -0.03 5 47 0.01 0.00 0.00 0.00 0.01 -0.13 0.00 0.00 0.00 6 47 0.02 -0.02 -0.18 0.03 0.00 -0.08 -0.01 0.00 0.03 7 47 -0.02 -0.01 0.15 -0.01 -0.01 0.18 0.00 0.00 -0.07 8 7 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 6 0.00 -0.03 0.23 0.01 0.02 -0.17 0.00 -0.03 0.24 10 6 0.00 -0.03 0.24 0.01 0.02 -0.30 0.00 -0.03 0.25 11 6 0.00 0.00 0.00 0.00 0.03 -0.37 0.00 0.00 0.00 12 6 0.00 0.03 -0.23 -0.01 0.03 -0.31 0.00 0.03 -0.25 13 6 0.00 0.03 -0.22 -0.01 0.02 -0.18 0.00 0.03 -0.24 14 1 0.00 0.00 0.00 0.00 0.03 -0.47 0.00 0.00 0.00 15 1 -0.01 -0.05 0.40 0.02 0.02 -0.12 0.00 -0.05 0.42 16 1 -0.01 -0.05 0.42 0.02 0.03 -0.35 0.00 -0.06 0.44 17 1 0.00 0.05 -0.42 -0.02 0.03 -0.36 0.00 0.06 -0.44 18 1 -0.01 0.05 -0.40 -0.01 0.02 -0.13 0.00 0.05 -0.42 4 5 6 A A A Frequencies -- 16.6585 21.8420 28.3546 Red. masses -- 8.6532 71.1945 21.7616 Frc consts -- 0.0014 0.0200 0.0103 IR Inten -- 0.3241 0.0812 0.3422 Raman Activ -- 3.6755 0.6672 1.3994 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.09 0.03 0.00 -0.04 0.14 0.00 -0.03 0.30 2 47 0.00 0.03 0.01 0.00 0.02 0.08 0.00 0.00 0.12 3 47 0.06 0.05 0.00 -0.05 0.02 -0.14 -0.01 0.00 -0.14 4 47 0.07 -0.01 -0.01 0.01 0.02 0.35 0.00 0.00 -0.09 5 47 0.00 -0.05 -0.01 0.00 -0.06 -0.57 0.00 0.01 0.09 6 47 -0.07 -0.01 0.00 -0.01 0.02 0.35 0.00 0.00 -0.09 7 47 -0.06 0.05 0.00 0.05 0.02 -0.14 0.01 0.00 -0.14 8 7 0.00 -0.08 0.00 0.00 -0.01 0.06 0.00 -0.01 0.20 9 6 0.11 -0.14 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.07 10 6 0.12 -0.28 -0.02 -0.01 0.03 -0.16 -0.01 0.05 -0.20 11 6 0.00 -0.34 -0.03 0.00 0.05 -0.24 0.00 0.07 -0.34 12 6 -0.12 -0.28 -0.03 0.01 0.03 -0.16 0.01 0.05 -0.20 13 6 -0.11 -0.14 -0.01 0.01 0.01 -0.01 0.01 0.01 0.07 14 1 0.00 -0.45 -0.05 0.00 0.07 -0.35 0.00 0.11 -0.56 15 1 0.20 -0.09 0.00 -0.01 0.00 0.05 -0.01 -0.01 0.18 16 1 0.21 -0.32 -0.03 -0.01 0.04 -0.21 -0.01 0.07 -0.30 17 1 -0.21 -0.32 -0.03 0.01 0.04 -0.22 0.01 0.07 -0.30 18 1 -0.20 -0.09 0.00 0.01 0.00 0.05 0.01 -0.01 0.18 7 8 9 A A A Frequencies -- 36.5675 54.3048 64.6105 Red. masses -- 44.2698 86.1162 17.6636 Frc consts -- 0.0349 0.1496 0.0434 IR Inten -- 0.0028 0.1063 0.1645 Raman Activ -- 2.3279 62.6776 6.8706 Depolar (P) -- 0.7500 0.7500 0.6159 Depolar (U) -- 0.8571 0.8571 0.7623 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.03 -0.20 0.00 -0.15 -0.05 0.20 0.00 0.00 2 47 0.00 0.00 0.55 0.00 -0.08 0.17 -0.01 0.00 0.00 3 47 -0.04 0.05 -0.06 0.30 -0.30 -0.02 -0.03 0.11 0.00 4 47 -0.05 -0.05 -0.08 0.26 0.31 -0.01 -0.12 0.02 0.01 5 47 0.00 -0.02 -0.07 0.00 0.22 -0.05 -0.09 0.00 0.00 6 47 0.05 -0.05 -0.08 -0.26 0.31 -0.01 -0.12 -0.02 -0.01 7 47 0.04 0.05 -0.06 -0.30 -0.30 -0.02 -0.03 -0.11 0.00 8 7 0.00 0.03 -0.21 0.00 -0.09 -0.08 0.28 0.00 0.00 9 6 0.00 0.02 -0.09 -0.07 -0.05 -0.04 0.28 0.00 0.00 10 6 0.00 -0.02 0.15 -0.08 0.03 0.03 0.29 0.00 0.00 11 6 0.00 -0.04 0.28 0.00 0.07 0.06 0.29 0.00 0.00 12 6 0.00 -0.02 0.15 0.08 0.03 0.03 0.29 0.00 0.00 13 6 0.00 0.02 -0.09 0.07 -0.05 -0.04 0.28 0.00 0.00 14 1 0.00 -0.07 0.47 0.00 0.14 0.12 0.29 0.00 0.00 15 1 0.01 0.03 -0.19 -0.13 -0.08 -0.07 0.29 0.00 0.00 16 1 0.01 -0.03 0.24 -0.14 0.06 0.05 0.28 0.00 0.00 17 1 -0.01 -0.03 0.24 0.14 0.06 0.05 0.28 0.00 0.00 18 1 -0.01 0.03 -0.19 0.13 -0.09 -0.07 0.29 0.00 0.00 10 11 12 A A A Frequencies -- 64.9210 73.2292 89.8519 Red. masses -- 52.7644 101.7955 90.8926 Frc consts -- 0.1310 0.3216 0.4323 IR Inten -- 0.0019 0.0378 1.5818 Raman Activ -- 1.9431 8.1135 1.2120 Depolar (P) -- 0.7500 0.7491 0.6867 Depolar (U) -- 0.8571 0.8566 0.8142 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.21 0.02 0.03 0.00 0.00 0.08 0.00 0.00 2 47 0.00 -0.31 -0.02 0.08 0.00 0.00 0.46 0.00 0.00 3 47 0.25 -0.01 -0.05 -0.25 0.02 0.01 -0.21 -0.42 -0.03 4 47 -0.29 -0.04 0.05 -0.15 -0.43 0.03 -0.14 0.26 -0.03 5 47 0.00 0.18 -0.01 0.63 0.00 0.00 0.08 0.00 0.00 6 47 0.29 -0.04 0.05 -0.15 0.43 -0.03 -0.14 -0.26 0.03 7 47 -0.25 -0.01 -0.05 -0.25 -0.02 -0.01 -0.21 0.42 0.03 8 7 0.00 0.20 0.02 0.07 0.00 0.00 0.11 0.00 0.00 9 6 0.13 0.12 0.01 0.07 0.00 0.00 0.12 0.00 0.00 10 6 0.14 -0.04 0.00 0.07 0.00 0.00 0.12 0.00 0.00 11 6 0.00 -0.12 -0.01 0.07 0.00 0.00 0.12 0.00 0.00 12 6 -0.13 -0.04 0.00 0.07 0.00 0.00 0.12 0.00 0.00 13 6 -0.13 0.12 0.01 0.07 0.00 0.00 0.12 0.00 0.00 14 1 0.00 -0.24 -0.02 0.07 0.00 0.00 0.12 0.00 0.00 15 1 0.23 0.19 0.02 0.07 0.00 0.00 0.12 0.00 0.00 16 1 0.24 -0.09 -0.01 0.07 0.00 0.00 0.12 0.00 0.00 17 1 -0.24 -0.09 -0.01 0.07 0.00 0.00 0.12 0.00 0.00 18 1 -0.23 0.19 0.02 0.07 0.00 0.00 0.12 0.00 0.00 13 14 15 A A A Frequencies -- 94.9232 102.4264 111.4578 Red. masses -- 6.3080 89.8434 15.8377 Frc consts -- 0.0335 0.5553 0.1159 IR Inten -- 0.6294 0.0619 0.1245 Raman Activ -- 10.7159 7.7625 4.6090 Depolar (P) -- 0.7500 0.3562 0.7500 Depolar (U) -- 0.8571 0.5253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.10 -0.05 0.00 0.00 0.00 -0.19 0.00 2 47 0.00 0.00 -0.02 0.06 0.00 0.00 0.00 0.05 -0.01 3 47 -0.01 0.00 -0.01 0.45 -0.14 -0.05 0.12 0.13 0.00 4 47 0.00 0.00 0.00 -0.42 -0.11 0.05 -0.04 -0.02 0.00 5 47 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 -0.42 0.11 -0.05 0.04 -0.02 0.00 7 47 0.01 0.00 -0.01 0.45 0.14 0.05 -0.12 0.13 0.00 8 7 0.00 0.05 -0.38 -0.12 0.00 0.00 0.00 -0.30 -0.05 9 6 0.00 0.04 -0.26 -0.12 0.00 0.00 -0.16 -0.21 -0.04 10 6 0.00 0.00 0.06 -0.13 0.00 0.00 -0.17 -0.01 0.00 11 6 0.00 -0.03 0.24 -0.13 0.00 0.00 0.00 0.09 0.02 12 6 0.00 0.00 0.06 -0.13 0.00 0.00 0.17 -0.01 0.00 13 6 0.00 0.04 -0.26 -0.12 0.00 0.00 0.16 -0.21 -0.04 14 1 0.00 -0.06 0.52 -0.13 0.00 0.00 0.00 0.24 0.05 15 1 0.00 0.05 -0.39 -0.13 0.00 0.00 -0.29 -0.29 -0.05 16 1 0.00 -0.02 0.17 -0.12 0.00 0.00 -0.31 0.06 0.01 17 1 0.00 -0.02 0.17 -0.12 0.00 0.00 0.31 0.06 0.02 18 1 0.00 0.05 -0.39 -0.13 0.00 0.00 0.29 -0.29 -0.05 16 17 18 A A A Frequencies -- 113.0519 123.6582 130.7730 Red. masses -- 25.2458 8.0744 43.8358 Frc consts -- 0.1901 0.0727 0.4417 IR Inten -- 1.9921 0.0197 0.1645 Raman Activ -- 30.8692 3.5389 3.3752 Depolar (P) -- 0.0823 0.7500 0.7500 Depolar (U) -- 0.1520 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 0.00 0.00 0.00 0.15 0.01 0.00 0.07 0.02 2 47 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 -0.18 -0.01 3 47 0.00 0.20 0.01 -0.02 -0.03 0.00 -0.08 0.06 0.01 4 47 -0.07 0.15 -0.01 -0.02 0.03 0.00 0.18 -0.19 0.01 5 47 0.16 0.00 0.00 0.00 -0.06 0.00 0.00 0.43 -0.03 6 47 -0.07 -0.15 0.01 0.02 0.03 0.00 -0.18 -0.19 0.01 7 47 0.00 -0.20 -0.01 0.02 -0.03 0.00 0.08 0.06 0.01 8 7 -0.25 0.00 0.00 0.00 -0.30 -0.03 0.00 -0.24 -0.04 9 6 -0.27 0.01 0.00 -0.17 -0.20 -0.02 -0.13 -0.17 -0.03 10 6 -0.27 0.00 0.00 -0.18 0.01 0.00 -0.14 0.00 0.00 11 6 -0.28 0.00 0.00 0.00 0.12 0.01 0.00 0.08 0.01 12 6 -0.27 0.00 0.00 0.18 0.01 0.00 0.14 0.00 0.00 13 6 -0.27 -0.01 0.00 0.17 -0.20 -0.02 0.13 -0.17 -0.03 14 1 -0.28 0.00 0.00 0.00 0.28 0.02 0.00 0.21 0.03 15 1 -0.28 0.00 0.00 -0.30 -0.29 -0.03 -0.24 -0.24 -0.04 16 1 -0.27 0.00 0.00 -0.33 0.09 0.01 -0.26 0.06 0.01 17 1 -0.27 0.00 0.00 0.33 0.09 0.01 0.26 0.06 0.01 18 1 -0.28 0.00 0.00 0.30 -0.29 -0.03 0.24 -0.24 -0.04 19 20 21 A A A Frequencies -- 144.5409 158.5655 176.9517 Red. masses -- 30.9896 103.2871 39.0650 Frc consts -- 0.3815 1.5301 0.7207 IR Inten -- 7.3952 4.0688 3.1810 Raman Activ -- 30.6526 0.1389 6.6529 Depolar (P) -- 0.0740 0.7500 0.1082 Depolar (U) -- 0.1377 0.8571 0.1952 Atom AN X Y Z X Y Z X Y Z 1 47 0.22 0.00 0.00 0.00 0.15 0.01 0.40 0.00 0.00 2 47 0.24 0.00 0.00 0.00 0.73 0.00 -0.33 0.00 0.00 3 47 -0.04 0.00 0.00 0.14 -0.27 -0.03 -0.01 -0.11 -0.01 4 47 0.03 -0.17 0.01 -0.10 -0.27 0.03 -0.01 0.06 0.00 5 47 -0.27 0.00 0.00 0.00 0.23 -0.02 0.13 0.00 0.00 6 47 0.03 0.17 -0.01 0.10 -0.27 0.03 -0.01 -0.06 0.00 7 47 -0.04 0.00 0.00 -0.14 -0.27 -0.03 -0.01 0.11 0.01 8 7 -0.22 0.00 0.00 0.00 -0.05 -0.01 -0.19 0.00 0.00 9 6 -0.26 0.01 0.00 -0.03 -0.04 0.00 -0.24 0.02 0.00 10 6 -0.27 0.01 0.00 -0.03 0.01 0.00 -0.25 0.01 0.00 11 6 -0.28 0.00 0.00 0.00 0.03 0.00 -0.27 0.00 0.00 12 6 -0.27 -0.01 0.00 0.03 0.01 0.00 -0.25 -0.01 0.00 13 6 -0.26 -0.01 0.00 0.03 -0.04 0.00 -0.24 -0.02 0.00 14 1 -0.28 0.00 0.00 0.00 0.06 0.01 -0.27 0.00 0.00 15 1 -0.27 0.00 0.00 -0.06 -0.05 -0.01 -0.26 0.00 0.00 16 1 -0.26 0.00 0.00 -0.06 0.02 0.00 -0.24 0.00 0.00 17 1 -0.26 0.00 0.00 0.06 0.02 0.00 -0.24 0.00 0.00 18 1 -0.27 0.00 0.00 0.06 -0.05 -0.01 -0.27 0.00 0.00 22 23 24 A A A Frequencies -- 395.9394 437.1202 638.2901 Red. masses -- 2.5764 3.6819 7.1052 Frc consts -- 0.2380 0.4145 1.7056 IR Inten -- 0.0014 1.9399 18.4946 Raman Activ -- 0.3219 0.1101 2.7806 Depolar (P) -- 0.4281 0.7500 0.4320 Depolar (U) -- 0.5996 0.8571 0.6033 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.04 0.28 0.39 0.00 0.00 9 6 0.00 -0.02 0.19 0.00 0.01 -0.10 0.04 0.21 0.03 10 6 0.00 0.02 -0.19 0.00 0.02 -0.17 -0.02 0.25 0.03 11 6 0.00 0.00 0.00 0.00 -0.03 0.26 -0.39 0.00 0.00 12 6 0.00 -0.02 0.19 0.00 0.02 -0.17 -0.02 -0.25 -0.03 13 6 0.00 0.02 -0.19 0.00 0.01 -0.10 0.04 -0.21 -0.03 14 1 0.00 0.00 0.00 0.00 -0.08 0.64 -0.39 0.00 0.00 15 1 0.00 -0.06 0.50 0.00 0.03 -0.23 -0.25 0.03 0.00 16 1 0.00 0.05 -0.41 0.00 0.05 -0.35 0.30 0.08 0.01 17 1 0.00 -0.05 0.41 0.00 0.05 -0.35 0.30 -0.08 -0.01 18 1 0.00 0.06 -0.50 0.00 0.03 -0.23 -0.25 -0.03 0.00 25 26 27 A A A Frequencies -- 666.8251 733.0780 783.7071 Red. masses -- 6.4305 1.6320 1.7578 Frc consts -- 1.6847 0.5167 0.6361 IR Inten -- 0.2617 57.8881 42.1044 Raman Activ -- 2.1649 0.5942 0.1428 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.14 -0.02 0.00 -0.01 0.10 0.00 0.02 -0.13 9 6 0.23 -0.22 -0.03 0.00 0.01 -0.08 0.00 -0.02 0.12 10 6 0.25 0.24 0.03 0.00 -0.02 0.12 0.00 0.00 -0.03 11 6 0.00 0.16 0.02 0.00 0.01 -0.05 0.00 -0.02 0.13 12 6 -0.25 0.24 0.03 0.00 -0.02 0.12 0.00 0.00 -0.03 13 6 -0.23 -0.22 -0.03 0.00 0.01 -0.08 0.00 -0.02 0.12 14 1 0.00 -0.26 -0.04 0.00 0.07 -0.55 0.00 0.04 -0.34 15 1 0.15 -0.28 -0.04 0.00 0.07 -0.52 0.00 0.01 -0.11 16 1 0.06 0.34 0.04 0.00 0.03 -0.21 0.00 0.08 -0.62 17 1 -0.06 0.34 0.04 0.00 0.03 -0.21 0.00 0.08 -0.62 18 1 -0.15 -0.28 -0.04 0.00 0.07 -0.52 0.00 0.01 -0.11 28 29 30 A A A Frequencies -- 919.6944 982.2456 1010.5026 Red. masses -- 1.2442 1.3396 7.0781 Frc consts -- 0.6200 0.7615 4.2584 IR Inten -- 0.0031 0.0348 25.1927 Raman Activ -- 0.5958 2.7977 113.8445 Depolar (P) -- 0.6700 0.7500 0.1493 Depolar (U) -- 0.8024 0.8571 0.2599 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.41 0.00 0.00 9 6 0.00 -0.01 0.07 0.00 -0.01 0.10 0.06 -0.17 -0.03 10 6 0.00 -0.01 0.08 0.00 0.00 -0.03 -0.20 -0.31 -0.04 11 6 0.00 0.00 0.00 0.00 0.01 -0.08 -0.13 0.00 0.00 12 6 0.00 0.01 -0.08 0.00 0.00 -0.03 -0.20 0.31 0.04 13 6 0.00 0.01 -0.07 0.00 -0.01 0.10 0.06 0.17 0.03 14 1 0.00 0.00 0.00 0.00 -0.07 0.52 -0.16 0.00 0.00 15 1 0.00 0.05 -0.42 0.00 0.07 -0.57 0.11 -0.17 -0.01 16 1 0.00 0.07 -0.55 0.00 -0.02 0.13 -0.33 -0.27 -0.05 17 1 0.00 -0.07 0.55 0.00 -0.02 0.13 -0.33 0.27 0.05 18 1 0.00 -0.05 0.42 0.00 0.07 -0.57 0.11 0.17 0.01 31 32 33 A A A Frequencies -- 1025.5937 1049.0288 1054.1771 Red. masses -- 1.4583 4.4152 1.3521 Frc consts -- 0.9037 2.8627 0.8853 IR Inten -- 0.0183 26.1554 0.2969 Raman Activ -- 1.7784 53.1138 0.2846 Depolar (P) -- 0.6652 0.2943 0.7500 Depolar (U) -- 0.7990 0.4547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.02 -0.11 -0.18 0.17 0.02 0.00 0.00 -0.03 10 6 0.00 -0.01 0.09 -0.07 -0.01 0.00 0.00 -0.01 0.09 11 6 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.02 -0.12 12 6 0.00 0.01 -0.09 -0.07 0.01 0.00 0.00 -0.01 0.09 13 6 0.00 -0.02 0.11 -0.18 -0.17 -0.02 0.00 0.00 -0.03 14 1 0.00 0.00 0.00 0.38 0.00 0.00 0.00 -0.09 0.66 15 1 0.00 -0.07 0.54 -0.44 0.02 -0.01 0.00 -0.02 0.19 16 1 0.00 0.06 -0.43 -0.27 0.11 0.02 0.00 0.06 -0.47 17 1 0.00 -0.06 0.43 -0.27 -0.11 -0.02 0.00 0.06 -0.47 18 1 0.00 0.07 -0.54 -0.44 -0.02 0.00 0.00 -0.02 0.19 34 35 36 A A A Frequencies -- 1086.5580 1089.6211 1199.7795 Red. masses -- 1.8276 1.9794 1.0867 Frc consts -- 1.2713 1.3847 0.9216 IR Inten -- 4.1264 26.3690 2.0255 Raman Activ -- 2.8083 4.1886 2.5744 Depolar (P) -- 0.7500 0.1396 0.7500 Depolar (U) -- 0.8571 0.2450 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.10 0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 9 6 0.11 -0.07 -0.01 -0.02 0.15 0.02 0.00 -0.01 0.00 10 6 -0.07 -0.07 -0.01 0.02 -0.14 -0.02 0.03 -0.02 0.00 11 6 0.00 0.10 0.01 -0.04 0.00 0.00 0.00 0.06 0.01 12 6 0.07 -0.07 -0.01 0.02 0.14 0.02 -0.03 -0.02 0.00 13 6 -0.11 -0.07 -0.01 -0.02 -0.15 -0.02 0.00 -0.01 0.00 14 1 0.00 0.57 0.08 -0.05 0.00 0.00 0.00 0.67 0.09 15 1 0.40 0.11 0.02 0.11 0.24 0.03 -0.09 -0.06 -0.01 16 1 -0.34 0.06 0.01 0.48 -0.39 -0.05 0.44 -0.24 -0.03 17 1 0.34 0.06 0.01 0.48 0.39 0.05 -0.44 -0.24 -0.03 18 1 -0.40 0.11 0.02 0.11 -0.24 -0.03 0.09 -0.06 -0.01 37 38 39 A A A Frequencies -- 1250.4579 1311.6823 1394.9197 Red. masses -- 1.2438 9.1474 1.1999 Frc consts -- 1.1459 9.2727 1.3756 IR Inten -- 49.2219 0.0006 4.6988 Raman Activ -- 34.1481 0.0009 5.7086 Depolar (P) -- 0.5449 0.7491 0.7500 Depolar (U) -- 0.7054 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.02 0.00 0.00 0.00 0.43 0.06 0.00 -0.06 -0.01 9 6 -0.05 -0.08 -0.01 -0.31 -0.23 -0.03 -0.05 -0.02 0.00 10 6 0.04 0.00 0.00 0.24 -0.13 -0.02 -0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.26 0.03 0.00 0.07 0.01 12 6 0.04 0.00 0.00 -0.24 -0.13 -0.02 0.03 0.02 0.00 13 6 -0.05 0.08 0.01 0.31 -0.23 -0.03 0.05 -0.02 0.00 14 1 0.01 0.00 0.00 0.00 -0.45 -0.06 0.00 -0.34 -0.04 15 1 -0.44 -0.34 -0.04 -0.15 -0.11 -0.01 0.48 0.32 0.04 16 1 0.39 -0.18 -0.02 -0.10 0.05 0.01 0.28 -0.15 -0.02 17 1 0.39 0.18 0.02 0.10 0.05 0.01 -0.28 -0.15 -0.02 18 1 -0.44 0.34 0.04 0.15 -0.11 -0.01 -0.48 0.32 0.04 40 41 42 A A A Frequencies -- 1476.2329 1503.8518 1612.9425 Red. masses -- 2.0358 1.8036 5.5547 Frc consts -- 2.6139 2.4033 8.5143 IR Inten -- 31.2091 16.7554 0.0008 Raman Activ -- 0.5987 27.4863 0.9282 Depolar (P) -- 0.7500 0.6023 0.7500 Depolar (U) -- 0.8571 0.7518 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.13 0.02 -0.07 0.00 0.00 0.00 -0.20 -0.03 9 6 0.10 -0.05 -0.01 0.08 0.09 0.01 0.09 0.17 0.02 10 6 -0.15 0.01 0.00 0.07 -0.09 -0.01 0.08 -0.22 -0.03 11 6 0.00 0.07 0.01 -0.08 0.00 0.00 0.00 0.42 0.05 12 6 0.15 0.01 0.00 0.07 0.09 0.01 -0.08 -0.22 -0.03 13 6 -0.10 -0.05 -0.01 0.08 -0.09 -0.01 -0.09 0.17 0.02 14 1 0.00 -0.54 -0.07 -0.10 0.00 0.00 0.00 -0.57 -0.07 15 1 -0.25 -0.30 -0.04 -0.47 -0.26 -0.03 -0.27 -0.05 -0.01 16 1 0.31 -0.25 -0.03 -0.39 0.14 0.02 -0.22 -0.10 -0.01 17 1 -0.31 -0.25 -0.03 -0.39 -0.14 -0.02 0.22 -0.10 -0.01 18 1 0.25 -0.30 -0.04 -0.47 0.26 0.03 0.27 -0.05 -0.01 43 44 45 A A A Frequencies -- 1630.8965 3213.1767 3220.0963 Red. masses -- 5.1041 1.0880 1.0892 Frc consts -- 7.9987 6.6184 6.6540 IR Inten -- 28.2668 4.6269 1.4960 Raman Activ -- 51.2217 83.3358 26.5946 Depolar (P) -- 0.5647 0.6196 0.7500 Depolar (U) -- 0.7218 0.7651 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.26 -0.07 -0.01 0.01 -0.02 0.00 -0.03 0.04 0.01 10 6 0.29 -0.08 -0.01 0.02 0.03 0.00 -0.01 -0.03 0.00 11 6 -0.16 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 12 6 0.29 0.08 0.01 0.02 -0.03 0.00 0.01 -0.03 0.00 13 6 -0.26 0.07 0.01 0.01 0.02 0.00 0.03 0.04 0.01 14 1 -0.19 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 15 1 0.24 0.29 0.04 -0.12 0.19 0.02 0.32 -0.49 -0.06 16 1 -0.30 0.25 0.03 -0.20 -0.38 -0.05 0.18 0.33 0.04 17 1 -0.30 -0.25 -0.03 -0.20 0.38 0.05 -0.18 0.33 0.04 18 1 0.24 -0.29 -0.04 -0.12 -0.19 -0.02 -0.32 -0.49 -0.06 46 47 48 A A A Frequencies -- 3227.6007 3240.2674 3250.3989 Red. masses -- 1.0950 1.0973 1.1029 Frc consts -- 6.7211 6.7880 6.8652 IR Inten -- 0.0024 18.6327 28.7982 Raman Activ -- 2.5495 75.5849 504.1666 Depolar (P) -- 0.2743 0.7500 0.1660 Depolar (U) -- 0.4305 0.8571 0.2847 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 -0.01 -0.02 0.03 0.00 0.02 -0.02 0.00 10 6 0.00 0.01 0.00 0.03 0.05 0.01 -0.02 -0.04 -0.01 11 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 12 6 0.00 -0.01 0.00 -0.03 0.05 0.01 -0.02 0.04 0.01 13 6 0.03 0.04 0.01 0.02 0.03 0.00 0.02 0.02 0.00 14 1 -0.53 0.00 0.00 0.00 0.00 0.00 0.44 0.00 0.00 15 1 -0.32 0.48 0.06 0.21 -0.31 -0.04 -0.18 0.26 0.03 16 1 -0.06 -0.12 -0.01 -0.28 -0.52 -0.07 0.26 0.47 0.06 17 1 -0.06 0.12 0.01 0.28 -0.52 -0.07 0.26 -0.47 -0.06 18 1 -0.32 -0.48 -0.06 -0.21 -0.31 -0.04 -0.18 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 827.37783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 9374.01524******************** X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00158 Z -0.00002 -0.00158 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00924 0.00419 0.00289 Rotational constants (GHZ): 0.19253 0.08721 0.06026 Zero-point vibrational energy 245480.8 (Joules/Mol) 58.67132 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.54 13.72 19.64 23.97 31.43 (Kelvin) 40.80 52.61 78.13 92.96 93.41 105.36 129.28 136.57 147.37 160.36 162.66 177.92 188.15 207.96 228.14 254.59 569.67 628.92 918.36 959.41 1054.73 1127.58 1323.23 1413.23 1453.89 1475.60 1509.32 1516.72 1563.31 1567.72 1726.21 1799.13 1887.22 2006.98 2123.97 2163.70 2320.66 2346.49 4623.04 4632.99 4643.79 4662.02 4676.59 Zero-point correction= 0.093499 (Hartree/Particle) Thermal correction to Energy= 0.114137 Thermal correction to Enthalpy= 0.115081 Thermal correction to Gibbs Free Energy= 0.026939 Sum of electronic and zero-point Energies= -1268.772642 Sum of electronic and thermal Energies= -1268.752004 Sum of electronic and thermal Enthalpies= -1268.751060 Sum of electronic and thermal Free Energies= -1268.839202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.622 56.860 185.511 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 46.017 Rotational 0.889 2.981 37.006 Vibrational 69.845 50.899 101.111 Vibration 1 0.593 1.987 8.828 Vibration 2 0.593 1.987 8.106 Vibration 3 0.593 1.986 7.393 Vibration 4 0.593 1.986 6.997 Vibration 5 0.593 1.985 6.459 Vibration 6 0.593 1.984 5.941 Vibration 7 0.594 1.982 5.437 Vibration 8 0.596 1.976 4.654 Vibration 9 0.597 1.971 4.311 Vibration 10 0.597 1.971 4.302 Vibration 11 0.599 1.967 4.065 Vibration 12 0.602 1.956 3.663 Vibration 13 0.603 1.953 3.556 Vibration 14 0.604 1.947 3.408 Vibration 15 0.607 1.940 3.243 Vibration 16 0.607 1.939 3.216 Vibration 17 0.610 1.929 3.042 Vibration 18 0.612 1.923 2.935 Vibration 19 0.616 1.909 2.743 Vibration 20 0.621 1.893 2.567 Vibration 21 0.628 1.871 2.360 Vibration 22 0.763 1.479 0.978 Vibration 23 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.406315D-12 -12.391137 -28.531647 Total V=0 0.412275D+31 30.615187 70.494073 Vib (Bot) 0.795943D-29 -29.099118 -67.003196 Vib (Bot) 1 0.312578D+02 1.494958 3.442268 Vib (Bot) 2 0.217357D+02 1.337174 3.078956 Vib (Bot) 3 0.151812D+02 1.181307 2.720061 Vib (Bot) 4 0.124362D+02 1.094689 2.520614 Vib (Bot) 5 0.948307D+01 0.976949 2.249508 Vib (Bot) 6 0.730264D+01 0.863480 1.988236 Vib (Bot) 7 0.565956D+01 0.752783 1.733347 Vib (Bot) 8 0.380506D+01 0.580361 1.336331 Vib (Bot) 9 0.319434D+01 0.504381 1.161381 Vib (Bot) 10 0.317894D+01 0.502282 1.156548 Vib (Bot) 11 0.281514D+01 0.449500 1.035012 Vib (Bot) 12 0.228833D+01 0.359518 0.827821 Vib (Bot) 13 0.216411D+01 0.335279 0.772009 Vib (Bot) 14 0.200271D+01 0.301618 0.694501 Vib (Bot) 15 0.183700D+01 0.264109 0.608133 Vib (Bot) 16 0.181047D+01 0.257792 0.593587 Vib (Bot) 17 0.165118D+01 0.217794 0.501490 Vib (Bot) 18 0.155862D+01 0.192741 0.443803 Vib (Bot) 19 0.140502D+01 0.147683 0.340052 Vib (Bot) 20 0.127553D+01 0.105689 0.243359 Vib (Bot) 21 0.113624D+01 0.055472 0.127728 Vib (Bot) 22 0.451495D+00 -0.345347 -0.795192 Vib (Bot) 23 0.396382D+00 -0.401886 -0.925376 Vib (V=0) 0.807617D+14 13.907206 32.022524 Vib (V=0) 1 0.317618D+02 1.501905 3.458263 Vib (V=0) 2 0.222415D+02 1.347163 3.101958 Vib (V=0) 3 0.156895D+02 1.195608 2.752990 Vib (V=0) 4 0.129463D+02 1.112145 2.560809 Vib (V=0) 5 0.999625D+01 0.999837 2.302210 Vib (V=0) 6 0.781974D+01 0.893192 2.056651 Vib (V=0) 7 0.618161D+01 0.791101 1.821578 Vib (V=0) 8 0.433777D+01 0.637266 1.467360 Vib (V=0) 9 0.373324D+01 0.572085 1.317275 Vib (V=0) 10 0.371802D+01 0.570312 1.313192 Vib (V=0) 11 0.335920D+01 0.526236 1.211702 Vib (V=0) 12 0.284231D+01 0.453672 1.044619 Vib (V=0) 13 0.272112D+01 0.434747 1.001043 Vib (V=0) 14 0.256418D+01 0.408949 0.941639 Vib (V=0) 15 0.240383D+01 0.380904 0.877063 Vib (V=0) 16 0.237825D+01 0.376257 0.866363 Vib (V=0) 17 0.222522D+01 0.347373 0.799857 Vib (V=0) 18 0.213686D+01 0.329776 0.759337 Vib (V=0) 19 0.199134D+01 0.299145 0.688806 Vib (V=0) 20 0.187002D+01 0.271847 0.625951 Vib (V=0) 21 0.174139D+01 0.240896 0.554684 Vib (V=0) 22 0.117368D+01 0.069550 0.160146 Vib (V=0) 23 0.113806D+01 0.056165 0.129324 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.935429D+09 8.971011 20.656516 Rotational 0.272860D+08 7.435940 17.121885 p7Ag_D.wfn IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 2 0000009 9 7 7 6 6 4311111111 54221 31 07 9 1 5 0 9854218 2 8 3 6 3 3975432110997665322111 00803 13 46 5 2 0 0 0749612 0 4 3 7 8 76795143125035547827407 XX XX X XX X X X XXXX X X X X X X XXXX XXXXX XX XXX X XX X X XX X X X X X X X X X XX X XX X X X X X X X X XX X XX X X X X X X X XX X XX X X X X X X X XX X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X p7Ag_D.wfn Raman Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 2 0000009 9 7 7 6 6 4311111111 54221 31 07 9 1 5 0 9854218 2 8 3 6 3 3975432110997665322111 00803 13 46 5 2 0 0 0749612 0 4 3 7 8 76795143125035547827407 XXXXX XX XX X X X XXXXXXX X X X X X XXXXXXXXXXXXXXXXXXXXXXX XX X X X X X XX X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001661 -0.000002168 0.000003991 2 47 0.000002248 0.000000368 -0.000002064 3 47 0.000000638 0.000000886 -0.000001478 4 47 -0.000003686 -0.000001322 0.000000968 5 47 0.000004108 0.000003728 0.000003966 6 47 -0.000001525 -0.000002119 -0.000002956 7 47 -0.000001427 -0.000001054 -0.000002377 8 7 -0.000001735 0.000002876 -0.000000945 9 6 -0.000000316 -0.000001756 0.000001445 10 6 0.000000820 0.000002936 -0.000001943 11 6 -0.000001485 -0.000001772 0.000000865 12 6 0.000000507 -0.000000033 0.000000664 13 6 0.000000913 -0.000000804 -0.000000734 14 1 0.000000062 0.000000296 -0.000000001 15 1 -0.000000286 0.000000446 0.000000048 16 1 0.000000212 -0.000000823 0.000000409 17 1 -0.000000277 0.000000104 -0.000000102 18 1 -0.000000431 0.000000211 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004108 RMS 0.000001744 Leave Link 716 at Wed Jul 16 19:55:29 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003881 RMS 0.000000917 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00025 0.00050 0.00060 0.00199 0.00285 Eigenvalues --- 0.00399 0.00548 0.00707 0.00952 0.01205 Eigenvalues --- 0.01454 0.01563 0.01647 0.01794 0.01847 Eigenvalues --- 0.01964 0.02266 0.02268 0.02520 0.02589 Eigenvalues --- 0.02729 0.02749 0.02846 0.02898 0.03131 Eigenvalues --- 0.03174 0.03195 0.03862 0.04888 0.10965 Eigenvalues --- 0.11555 0.12355 0.12977 0.13339 0.19152 Eigenvalues --- 0.20669 0.21299 0.29184 0.36493 0.36584 Eigenvalues --- 0.36736 0.36866 0.36929 0.41264 0.41576 Eigenvalues --- 0.47979 0.49585 0.521461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174148 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31367 0.00000 0.00000 0.00001 0.00001 5.31368 R2 5.33070 0.00000 0.00000 -0.00018 -0.00018 5.33052 R3 5.33064 0.00000 0.00000 -0.00011 -0.00011 5.33052 R4 4.40514 0.00000 0.00000 0.00000 0.00000 4.40514 R5 5.32384 0.00000 0.00000 0.00014 0.00014 5.32398 R6 5.39763 0.00000 0.00000 0.00016 0.00016 5.39779 R7 5.36187 0.00000 0.00000 0.00021 0.00021 5.36208 R8 5.39770 0.00000 0.00000 0.00007 0.00007 5.39778 R9 5.32367 0.00000 0.00000 0.00031 0.00031 5.32399 R10 5.53369 0.00000 0.00000 -0.00013 -0.00013 5.53356 R11 5.23914 0.00000 0.00000 -0.00017 -0.00017 5.23897 R12 5.23895 0.00000 0.00000 0.00002 0.00002 5.23897 R13 5.53382 0.00000 0.00000 -0.00024 -0.00024 5.53358 R14 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R15 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 R16 2.65493 0.00000 0.00000 0.00000 0.00000 2.65493 R17 2.05155 0.00000 0.00000 0.00000 0.00000 2.05155 R18 2.66018 0.00000 0.00000 -0.00001 -0.00001 2.66017 R19 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R20 2.66017 0.00000 0.00000 0.00000 0.00000 2.66017 R21 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R22 2.65494 0.00000 0.00000 0.00000 0.00000 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 2.09507 0.00000 0.00000 0.00013 0.00013 2.09520 A2 2.09391 0.00000 0.00000 0.00009 0.00009 2.09400 A3 2.09420 0.00000 0.00000 -0.00022 -0.00022 2.09398 A4 2.12440 0.00000 0.00000 0.00015 0.00015 2.12455 A5 2.12458 0.00000 0.00000 -0.00005 -0.00005 2.12453 A6 2.09181 0.00000 0.00000 0.00005 0.00005 2.09186 A7 3.00545 0.00000 0.00000 0.00112 0.00112 3.00658 A8 2.09958 0.00000 0.00000 -0.00012 -0.00012 2.09947 A9 2.03421 0.00000 0.00000 -0.00010 -0.00010 2.03411 A10 3.00529 0.00000 0.00000 0.00130 0.00130 3.00659 A11 2.09179 0.00000 0.00000 0.00007 0.00007 2.09186 A12 2.07477 0.00000 0.00000 0.00029 0.00029 2.07506 A13 2.06376 0.00000 0.00000 0.00025 0.00025 2.06401 A14 2.13643 0.00000 0.00000 0.00002 0.00002 2.13644 A15 2.06371 0.00000 0.00000 0.00030 0.00030 2.06401 A16 2.07494 0.00000 0.00000 0.00009 0.00009 2.07504 A17 2.10411 0.00000 0.00000 -0.00003 -0.00003 2.10409 A18 2.10407 0.00000 0.00000 0.00003 0.00003 2.10410 A19 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A20 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A21 2.02951 0.00000 0.00000 0.00000 0.00000 2.02952 A22 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A23 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A24 2.09066 0.00000 0.00000 -0.00001 -0.00001 2.09066 A25 2.11777 0.00000 0.00000 0.00000 0.00000 2.11778 A26 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A27 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A28 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A29 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A30 2.11778 0.00000 0.00000 0.00000 0.00000 2.11778 A31 2.09065 0.00000 0.00000 0.00000 0.00000 2.09066 A32 2.13328 0.00000 0.00000 0.00000 0.00000 2.13328 A33 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A34 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A35 3.14126 0.00000 0.00000 0.00036 0.00036 3.14162 A36 3.14123 0.00000 0.00000 0.00040 0.00040 3.14163 A37 3.14139 0.00000 0.00000 0.00022 0.00022 3.14161 A38 3.14073 0.00000 0.00000 0.00099 0.00099 3.14172 D1 2.92955 0.00000 0.00000 0.00370 0.00370 2.93325 D2 -0.21172 0.00000 0.00000 0.00335 0.00335 -0.20837 D3 -0.21114 0.00000 0.00000 0.00269 0.00269 -0.20845 D4 2.93078 0.00000 0.00000 0.00234 0.00234 2.93311 D5 0.14678 0.00000 0.00000 -0.00240 -0.00240 0.14438 D6 -2.99471 0.00000 0.00000 -0.00252 -0.00252 -2.99723 D7 0.14492 0.00000 0.00000 -0.00030 -0.00030 0.14461 D8 -2.99678 0.00000 0.00000 -0.00019 -0.00019 -2.99696 D9 3.08409 0.00000 0.00000 0.00164 0.00163 3.08572 D10 -0.05748 0.00000 0.00000 0.00162 0.00162 -0.05586 D11 -0.05740 0.00000 0.00000 0.00152 0.00152 -0.05588 D12 3.08422 0.00000 0.00000 0.00150 0.00150 3.08572 D13 -0.29594 0.00000 0.00000 0.00329 0.00329 -0.29265 D14 0.14583 0.00000 0.00000 -0.00141 -0.00141 0.14442 D15 0.14576 0.00000 0.00000 -0.00128 -0.00128 0.14448 D16 -0.29498 0.00000 0.00000 0.00219 0.00219 -0.29280 D17 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14140 D18 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00027 D19 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00018 D20 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D21 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D22 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D23 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D24 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14134 D25 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D26 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D27 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D28 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D29 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D30 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D31 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14143 D32 0.00015 0.00000 0.00000 0.00002 0.00002 0.00016 D33 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D34 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D35 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D36 0.00016 0.00000 0.00000 0.00001 0.00001 0.00016 D37 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D38 3.14112 0.00000 0.00000 0.00005 0.00005 3.14116 D39 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D40 -0.00046 0.00000 0.00000 0.00003 0.00003 -0.00043 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007896 0.001800 NO RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-1.465457D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8119 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8209 -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) 2.8563 -DE/DX = 0.0 ! ! R7 R(2,5) 2.8374 -DE/DX = 0.0 ! ! R8 R(2,6) 2.8563 -DE/DX = 0.0 ! ! R9 R(2,7) 2.8172 -DE/DX = 0.0 ! ! R10 R(3,4) 2.9283 -DE/DX = 0.0 ! ! R11 R(4,5) 2.7724 -DE/DX = 0.0 ! ! R12 R(5,6) 2.7723 -DE/DX = 0.0 ! ! R13 R(6,7) 2.9284 -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) 120.0389 -DE/DX = 0.0 ! ! A2 A(3,1,8) 119.9721 -DE/DX = 0.0 ! ! A3 A(7,1,8) 119.989 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7191 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7295 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8519 -DE/DX = 0.0 ! ! A7 A(3,2,6) 172.1998 -DE/DX = 0.0 ! ! A8 A(3,2,7) 120.2973 -DE/DX = 0.0 ! ! A9 A(4,2,6) 116.5514 -DE/DX = 0.0 ! ! A10 A(4,2,7) 172.1903 -DE/DX = 0.0 ! ! A11 A(5,2,7) 119.8507 -DE/DX = 0.0 ! ! A12 A(1,3,4) 118.8755 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.245 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.4082 -DE/DX = 0.0 ! ! A15 A(5,6,7) 118.2421 -DE/DX = 0.0 ! ! A16 A(1,7,6) 118.8855 -DE/DX = 0.0 ! ! A17 A(1,8,9) 120.5567 -DE/DX = 0.0 ! ! A18 A(1,8,13) 120.5545 -DE/DX = 0.0 ! ! A19 A(9,8,13) 118.8887 -DE/DX = 0.0 ! ! A20 A(8,9,10) 122.228 -DE/DX = 0.0 ! ! A21 A(8,9,15) 116.2826 -DE/DX = 0.0 ! ! A22 A(10,9,15) 121.4894 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.8744 -DE/DX = 0.0 ! ! A24 A(9,10,16) 119.7862 -DE/DX = 0.0 ! ! A25 A(11,10,16) 121.3394 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.9064 -DE/DX = 0.0 ! ! A27 A(10,11,14) 120.5467 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.547 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.8746 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.3397 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.7857 -DE/DX = 0.0 ! ! A32 A(8,13,12) 122.2278 -DE/DX = 0.0 ! ! A33 A(8,13,18) 116.2828 -DE/DX = 0.0 ! ! A34 A(12,13,18) 121.4894 -DE/DX = 0.0 ! ! A35 L(1,2,5,-2,-1) 179.9812 -DE/DX = 0.0 ! ! A36 L(1,2,5,-1,-2) 179.9793 -DE/DX = 0.0 ! ! A37 L(2,1,8,4,-1) 179.9885 -DE/DX = 0.0 ! ! A38 L(2,1,8,4,-2) 179.9503 -DE/DX = 0.0 ! ! D1 D(4,2,8,9) 167.8511 -DE/DX = 0.0 ! ! D2 D(4,2,8,13) -12.1304 -DE/DX = 0.0 ! ! D3 D(6,2,8,9) -12.0974 -DE/DX = 0.0 ! ! D4 D(6,2,8,13) 167.9211 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) 8.4098 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) -171.5843 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 8.3031 -DE/DX = 0.0 ! ! D8 D(8,1,7,6) -171.7028 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 176.7053 -DE/DX = 0.0 ! ! D10 D(3,1,8,13) -3.2932 -DE/DX = 0.0 ! ! D11 D(7,1,8,9) -3.2888 -DE/DX = 0.0 ! ! D12 D(7,1,8,13) 176.7127 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -16.9561 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 8.3554 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 8.3515 -DE/DX = 0.0 ! ! D16 D(5,6,7,1) -16.9013 -DE/DX = 0.0 ! ! D17 D(1,8,9,10) -179.9874 -DE/DX = 0.0 ! ! D18 D(1,8,9,15) 0.0172 -DE/DX = 0.0 ! ! D19 D(13,8,9,10) 0.011 -DE/DX = 0.0 ! ! D20 D(13,8,9,15) -179.9843 -DE/DX = 0.0 ! ! D21 D(1,8,13,12) -179.9912 -DE/DX = 0.0 ! ! D22 D(1,8,13,18) 0.015 -DE/DX = 0.0 ! ! D23 D(9,8,13,12) 0.0103 -DE/DX = 0.0 ! ! D24 D(9,8,13,18) -179.9835 -DE/DX = 0.0 ! ! D25 D(8,9,10,11) -0.0211 -DE/DX = 0.0 ! ! D26 D(8,9,10,16) 179.9803 -DE/DX = 0.0 ! ! D27 D(15,9,10,11) 179.974 -DE/DX = 0.0 ! ! D28 D(15,9,10,16) -0.0246 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) 0.01 -DE/DX = 0.0 ! ! D30 D(9,10,11,14) -179.9901 -DE/DX = 0.0 ! ! D31 D(16,10,11,12) -179.9915 -DE/DX = 0.0 ! ! D32 D(16,10,11,14) 0.0084 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0099 -DE/DX = 0.0 ! ! D34 D(10,11,12,17) -179.9911 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -179.99 -DE/DX = 0.0 ! ! D36 D(14,11,12,17) 0.009 -DE/DX = 0.0 ! ! D37 D(11,12,13,8) -0.0207 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 179.9727 -DE/DX = 0.0 ! ! D39 D(17,12,13,8) 179.9803 -DE/DX = 0.0 ! ! D40 D(17,12,13,18) -0.0263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 19:55:40 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A081\Freq\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VASILIY.ZNAMENSKIY\16-J ul-2008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2D Z Freq\\p7Ag_D.wfn\\0,2\Ag,0.0462774255,0.0101403983,0.0055194298\Ag,0 .0199512551,-0.164901046,2.8118154385\Ag,1.8131312788,1.5919128085,1.5 331351002\Ag,2.0109704174,1.1098746195,4.4147068081\Ag,-0.0056842636,- 0.3425524091,5.6435101207\Ag,-1.9980867953,-1.627856676,4.2067950112\A g,-1.7476216838,-1.7463382,1.2915635298\N,0.0690502661,0.1546997506,-2 .3209807122\C,-0.7301953264,-0.6501681848,-3.0717054517\C,-0.744482558 1,-0.5929156892,-4.4753949868\C,0.0966063861,0.3290243075,-5.126721879 6\C,0.9236664097,1.1622341592,-4.3499639778\C,0.8818482631,1.045330465 3,-2.9505294736\H,0.1072567642,0.3963982898,-6.2111694344\H,-1.3615851 124,-1.3445638345,-2.5260304388\H,-1.3980413132,-1.2543193483,-5.03541 18348\H,1.5872513729,1.8870775481,-4.8109094609\H,1.5016118431,1.66606 64308,-2.3108583335\\Version=AM64L-G03RevD.02\State=2-A\HF=-1268.86614 12\S2=0.757371\S2-1=0.\S2A=0.75004\RMSD=3.345e-09\RMSF=1.744e-06\ZeroP oint=0.0934987\Thermal=0.1141371\Dipole=0.0315474,0.2033594,-3.2704644 \DipoleDeriv=0.0727677,0.0859206,-0.0041727,0.0592057,0.0816257,-0.055 5027,-0.0051675,-0.0548895,0.9736931,0.1911312,0.2529206,0.0136257,0.2 56489,0.0945894,-0.0191317,0.0140569,-0.0188966,0.4334804,-0.123466,-0 .1301445,-0.0501139,-0.0896694,-0.1558584,-0.0300922,0.0417717,0.07958 34,-0.2280957,-0.1915117,-0.0838044,0.0195178,-0.1178585,-0.0734246,0. 0136413,-0.0237851,0.0139345,-0.0893281,0.154586,0.0993052,0.0088934,0 .0967551,0.0661079,0.0131207,0.0091054,0.0129921,-0.1233301,-0.1919045 ,-0.0806846,-0.0320507,-0.1195638,-0.0699259,-0.0137434,0.0068332,-0.0 130147,-0.0930453,-0.1230275,-0.1338828,0.036355,-0.0848943,-0.1507608 ,0.0385982,-0.0508135,-0.0725004,-0.2332855,-0.1634619,-0.050273,0.005 8218,-0.0462813,-0.1753863,0.0550881,0.0059595,0.0549617,-1.0619864,0. 0352108,0.0435074,0.1742558,0.0568445,0.0367135,0.1693874,-0.1069595,- 0.1290915,0.2018102,-0.0407484,0.0848783,0.0950822,0.0808984,-0.045729 9,0.1067079,0.1588668,0.1748396,-0.2510927,-0.0066923,0.0912384,0.0038 567,0.0916135,0.003333,-0.0120717,0.0032647,-0.0126587,0.2197267,-0.03 59768,0.0988606,-0.0794232,0.1018303,-0.0144363,-0.0754281,-0.1434284, -0.1433027,-0.2869834,0.0363213,0.0624922,-0.1703163,0.0465454,0.04388 16,-0.1875196,0.1102764,0.1105076,0.193136,0.130441,-0.0218989,0.00094 41,-0.0217439,0.127928,0.0145656,0.0011084,0.0147302,-0.1105149,0.0580 718,-0.0618399,0.0274319,-0.0608445,0.0488528,0.0291431,0.0748161,0.07 55429,0.2081384,0.0699818,-0.0959056,-0.0697519,-0.0967336,0.0655376,- 0.0663602,-0.0401445,-0.0353571,0.0214121,0.0679544,-0.1045945,0.05804 67,-0.1023963,0.0526386,0.0681044,0.0285624,0.0371281,0.0362272,0.0603 233,-0.056095,-0.0380026,-0.0501962,0.0643142,-0.048507,-0.084323,-0.0 945088,0.1900379\Polar=377.0188432,153.2337983,319.7776291,7.9483685,- 13.4657884,556.8519568\PolarDeriv=0.1283068,0.08653,-0.8678196,-2.3366 393,7.5914077,1.344211,0.3359991,-0.4781757,0.8901455,8.9616915,-2.892 5631,2.6767697,-8.0658085,-0.9414461,-8.8804698,0.8362194,2.2053185,-4 5.8024901,0.0306429,0.1291474,0.2164769,-1.8346433,-1.7310055,-0.31606 13,-0.0683124,-0.2025834,-0.1338306,2.5708445,1.0269958,-0.2338052,0.3 8023,0.4899751,0.1454517,0.1168738,-0.3498959,6.5774734,21.8888193,11. 2394476,2.636655,-20.0038399,-8.4311909,4.2960797,2.568009,10.1365538, 28.917895,-9.7669735,-16.5616369,0.3790517,-4.3945007,-3.1161992,-2.39 93844,10.5819016,10.6244501,2.2231954,31.5883404,5.1343665,2.3848028,2 5.6768486,9.823118,8.3507124,1.3098687,11.8167661,14.0915791,8.3859397 ,16.277145,9.4349839,3.4577363,1.943435,2.1520675,19.4754345,14.202193 6,-2.5314105,-0.1256429,-0.1090589,0.8787922,2.656061,-7.4740568,-1.33 15876,-0.3742701,0.3085233,-1.851282,-7.6919408,11.3758902,-1.7535122, 8.1995132,1.1502203,6.9606139,-0.7576761,-1.9456295,48.3008323,-32.570 3365,-8.5190703,-4.9728321,24.697685,10.2940071,-4.8080784,-2.059423,- 13.5281296,-18.5773337,9.2157704,16.4567058,-4.3449068,3.3419566,2.779 321,3.2027914,-17.4423741,-10.9181602,-7.3490254,-21.0667918,-8.447156 9,-0.5381497,-21.3110674,-7.8699304,-7.1111127,-1.6469996,-8.2359681,- 24.1811334,-9.4484963,-18.1970869,-5.1646983,-4.6311546,-2.7710543,-2. 7377676,-12.6410732,-13.4093127,-1.6593265,-0.0788788,-0.1249634,0.324 6486,2.1896674,-2.8409763,-0.5324565,-0.177039,0.059803,-0.4514773,-2. 8396085,2.0670583,-1.1971016,3.7151553,1.584423,3.2472904,-0.2393633,- 1.0823763,22.3655164,-2.6944599,-1.1854131,-1.4959808,1.1755834,-1.464 0855,-8.4490727,-1.5643471,-1.1293083,-3.3033957,-2.0137622,1.3721411, -8.401275,1.1865792,0.992686,1.3478435,-0.2338193,0.3368113,-8.1980056 ,-2.9118626,-0.1850737,2.4260737,-1.4308748,2.5833929,-0.6493674,2.369 1238,-0.1254401,-2.5384292,2.4075772,-1.2420562,-0.2447014,0.2038735,0 .2112383,-0.1512247,-0.5497343,-1.0639731,3.9517163,0.058266,0.1511987 ,-0.4339007,-2.8870197,3.509437,0.4819248,-0.0476905,-0.153911,0.33741 28,3.4960582,-2.519373,0.3940332,-0.3452467,-0.6514762,-0.4196322,0.24 49536,0.4846886,-10.2244563,2.9669837,0.3112224,-3.0123822,-1.3740725, 2.124231,1.1009327,-2.4663387,-0.1649026,2.8332906,2.27763,-0.9878297, -0.4523073,-0.0611837,0.1179353,-0.0605626,0.7568387,0.4500268,4.16995 59,2.6200903,1.0532773,1.9340913,1.2010664,-2.2749139,8.1787111,1.4788 462,1.2295073,2.8581466,-2.0441809,0.6209794,9.5136512,1.4158438,1.121 4879,1.68822,0.308803,0.9070427,-6.8409039,0.0220628,0.0627819,0.03096 25,-0.9867878,-0.2235717,0.1169585,0.0219885,0.0211412,0.1542893,-0.24 71681,-1.0802664,0.9014754,-0.2770816,0.0611757,-0.4303884,0.1392735,0 .946085,-16.6384265,-2.2909489,-1.5079705,-1.1566659,-0.2368401,0.6344 682,-3.7273116,-1.0487827,-1.5126829,-2.6455801,0.5579653,-0.0093707,- 4.878053,-1.3461541,-0.6735122,-1.2174925,0.6246174,0.2303148,9.997927 4,-2.5105302,-1.926545,-1.922537,-2.6640461,-2.1801692,-4.516879,-1.94 91787,-1.969336,-2.5970647,-2.2886067,-2.6317806,-4.4611125,-0.9348748 ,-0.9879423,-0.8585519,-2.1927221,-2.0631224,-4.9533009,2.6262268,2.31 04912,2.5163747,-2.4714275,-2.429884,3.9254758,2.14094,2.4331125,3.416 1083,-2.307384,-3.0163223,4.2054598,-0.7086441,-0.9620241,-0.9603682,1 .8017306,2.0707185,-3.733557,2.3197127,1.5267887,1.0513904,-0.0596536, 0.3597223,3.6469213,1.1776067,1.4950303,2.7806596,0.7746443,-0.0586299 ,3.6260484,-1.1362391,-0.3482433,-0.6284361,-0.8298839,-1.6251801,10.3 442856\HyperPolar=-36.5137482,-76.7518839,35.4521917,149.1480213,1288. 2588111,-223.9950387,-775.4947571,-16.9984379,-186.8084008,1334.100060 9\PG=C01 [X(C5H5Ag7N1)]\NImag=0\\0.02351280,0.01357952,0.02144143,0.00 030183,-0.00341850,0.07837305,-0.00032548,0.00145392,0.00035828,0.0414 0533,0.00178792,-0.00089780,0.00176662,0.02998498,0.02968712,0.0003828 2,0.00176192,-0.02882199,0.00162409,-0.00218912,0.06899211,-0.00851244 ,-0.00609002,-0.00997791,-0.01089781,-0.00961676,0.00820993,0.02045115 ,-0.00689595,-0.00672809,-0.00921508,-0.01044992,-0.01034166,0.0078820 9,0.01861529,0.01882345,-0.00597629,-0.00533891,-0.00678445,0.00880339 ,0.00761811,-0.00366899,0.00170785,-0.00187477,0.02554239,-0.00124088, -0.00151921,-0.00016855,-0.01096224,-0.00704229,-0.00915422,0.00195256 ,0.00236066,-0.00284965,0.02697851,-0.00039480,-0.00068900,0.00010101, -0.00621334,-0.00489418,-0.00610988,0.00094997,0.00073387,0.00083310,0 .01790543,0.01343897,-0.00154262,-0.00134468,-0.00105753,-0.00882193,- 0.00664391,-0.00438375,0.00160412,0.00458469,-0.01348985,-0.00074517,- 0.00378334,0.02380043,0.00145638,0.00134779,0.00009705,0.00196269,0.00 169160,0.00035006,-0.00103070,-0.00115712,0.00071885,-0.01497106,-0.01 033279,0.00824355,0.02883298,0.00012298,0.00117098,0.00006382,0.001847 53,0.00049336,0.00161544,-0.00047684,-0.00051773,0.00065721,-0.0108262 7,-0.00839442,0.00587597,0.01920682,0.01467617,0.00001998,0.00007715,0 .00017284,0.00036109,0.00161431,-0.02489592,-0.00044979,-0.00023601,-0 .00108921,0.01201099,0.00845219,-0.00579743,0.00108803,-0.00152466,0.0 4168784,-0.00127144,-0.00155349,-0.00002956,-0.01126897,-0.00824024,0. 00805658,0.00147464,0.00146131,-0.00067401,-0.00371160,-0.00276993,-0. 00008713,-0.01457836,-0.00912502,-0.01340593,0.02690764,-0.00058325,-0 .00084730,-0.00008528,-0.00736568,-0.00644975,0.00570691,0.00073380,0. 00100960,-0.00071462,-0.00275981,-0.00127312,0.00022464,-0.00906071,-0 .00655766,-0.00870073,0.01761164,0.01262481,0.00147462,0.00133856,-0.0 0087199,0.00782952,0.00622450,-0.00252150,-0.00095845,-0.00062684,-0.0 0099577,-0.00035791,-0.00063105,0.00154396,-0.00960309,-0.00612918,-0. 00802607,0.00302394,0.00269468,0.02468065,-0.00880401,-0.00737781,0.00 908807,-0.01056839,-0.00836883,-0.00944906,-0.00254792,-0.00280643,-0. 00052436,0.00144119,0.00059024,0.00108564,-0.00102596,-0.00051841,0.00 038758,0.00192291,0.00112480,-0.00118857,0.02049671,-0.00775390,-0.008 50017,0.00884179,-0.00911484,-0.00830126,-0.00862607,-0.00284607,-0.00 226921,-0.00011558,0.00134641,0.00080876,0.00087823,-0.00106164,-0.000 47243,0.00029243,0.00203519,0.00117834,-0.00269518,0.01866502,0.018410 47,0.00501190,0.00497799,-0.00472558,-0.01014036,-0.00834736,-0.006048 27,0.00008690,-0.00046359,0.00191222,0.00089428,0.00095259,-0.00076313 ,-0.00085766,-0.00058936,-0.00114020,0.00341021,0.00103357,-0.01390038 ,0.00052970,0.00132754,0.02592164,-0.00603761,0.00195929,0.00038742,0. 00070061,-0.00038154,-0.00003350,-0.00043183,-0.00084499,-0.00089584,0 .00024888,0.00010877,0.00022394,-0.00038155,-0.00007971,-0.00000013,0. 00025895,0.00013923,-0.00020421,-0.00044754,-0.00094925,0.00079527,0.3 6106378,0.00182833,-0.00608592,0.00161651,-0.00028499,0.00077593,-0.00 005212,-0.00096925,-0.00028834,-0.00072596,0.00028738,0.00010063,0.000 15316,-0.00036187,-0.00027792,0.00003234,0.00032809,0.00013999,-0.0001 3886,-0.00098124,-0.00037456,0.00079092,0.26453833,0.38915088,0.000377 34,0.00161964,-0.03188685,-0.00002457,-0.00005473,0.00157641,-0.000039 24,0.00010182,-0.00105942,0.00032857,0.00016842,0.00007990,-0.00001869 ,0.00003559,-0.00085537,-0.00028608,-0.00015764,0.00003092,-0.00007167 ,-0.00003572,-0.00095677,0.01579622,0.00035621,0.42558736,0.00056981,- 0.00008747,-0.00344182,0.00002455,0.00005522,0.00007618,-0.00009373,-0 .00007940,0.00030835,-0.00000005,0.00001833,-0.00004318,-0.00002216,-0 .00001776,0.00021592,0.00014906,0.00010049,-0.00005995,-0.00014064,-0. 00022206,0.00014856,-0.16782092,-0.09752260,-0.06962202,0.43294978,-0. 00014445,0.00092280,-0.00333393,0.00003992,0.00005042,0.00008881,-0.00 002455,-0.00015054,0.00033964,-0.00001479,0.00003157,-0.00004198,-0.00 000657,-0.00001980,0.00022865,0.00015526,0.00010143,-0.00005864,-0.000 22440,-0.00015655,0.00013048,-0.09826562,-0.17233748,-0.06796245,0.288 54619,0.46886622,-0.00301493,-0.00289380,-0.00515261,-0.00000352,-0.00 003596,-0.00002654,-0.00026838,-0.00021033,-0.00045891,0.00014289,0.00 006654,0.00009226,-0.00020705,-0.00009593,-0.00001213,0.00014369,0.000 06271,-0.00009901,-0.00022694,-0.00019823,0.00016569,-0.05482562,-0.05 236620,-0.18067507,-0.03191208,-0.06094915,0.69046885,0.00035545,-0.00 058714,0.00063748,-0.00005208,-0.00000098,-0.00002501,-0.00005030,0.00 006193,-0.00019113,0.00004438,0.00000728,0.00000197,-0.00009710,-0.000 06090,-0.00004116,0.00001144,0.00001594,0.00004661,0.00001537,-0.00001 978,0.00019242,0.02475182,0.00443170,-0.02624126,-0.10194263,-0.029359 95,-0.01952996,0.42779789,-0.00055245,0.00026198,0.00058530,0.00001579 ,-0.00008576,-0.00002978,0.00003175,-0.00001807,-0.00022531,0.00003304 ,0.00001549,0.00001923,-0.00010686,-0.00004670,-0.00004226,0.00001685, 0.00000167,0.00005324,-0.00000538,0.00001216,0.00020947,0.00626090,0.0 2969715,-0.02464966,-0.03146975,-0.10597811,-0.00704984,0.30048596,0.4 5750949,0.00015914,0.00009613,0.00235905,0.00004504,0.00005402,0.00002 338,-0.00015408,-0.00015770,-0.00002576,0.00006577,0.00004366,0.000017 71,-0.00001352,-0.00000088,-0.00004490,0.00003135,0.00002461,-0.000021 32,-0.00009579,-0.00010098,-0.00008825,-0.06124122,-0.06157175,-0.0375 4735,0.02243016,0.03732114,-0.33678874,0.04335192,0.01742764,0.6910637 9,-0.00008575,-0.00003464,-0.00000217,0.00002608,0.00003394,0.00000285 ,-0.00006479,-0.00004821,0.00005581,0.00001842,0.00000835,0.00002270,0 .00001964,0.00001300,0.00000095,0.00001775,0.00001222,-0.00002062,-0.0 0006273,-0.00004153,-0.00006278,-0.04314772,-0.03418856,-0.00258988,0. 02315935,0.01207563,0.05131021,-0.17512002,-0.11496540,0.03970019,0.39 635696,-0.00003430,-0.00009586,-0.00000121,0.00001891,0.00004142,0.000 00408,-0.00004601,-0.00006424,0.00005340,0.00001622,0.00000737,0.00002 280,0.00002105,0.00001403,0.00000071,0.00001543,0.00001177,-0.00001969 ,-0.00004409,-0.00005831,-0.00006087,-0.03425266,-0.04656938,-0.003494 75,0.01341248,0.02044906,0.05580170,-0.11696490,-0.19421926,0.04751251 ,0.25900943,0.42509547,-0.00000222,-0.00000117,-0.00008068,0.00000152, 0.00000388,-0.00001413,-0.00000557,-0.00000775,-0.00000831,0.00000144, 0.00000440,-0.00000857,0.00000160,0.00000072,0.00000495,0.00000086,-0. 00000178,-0.00001152,-0.00000098,0.00000057,-0.00001648,-0.00259378,-0 .00349406,0.00401765,0.02603848,0.02906215,-0.02136258,0.07835232,0.08 836220,-0.17727965,0.01249683,-0.01842985,0.76171155,0.00037304,-0.000 49739,-0.00074270,-0.00005181,-0.00000285,0.00002312,0.00001751,0.0000 0239,-0.00019188,0.00001234,0.00002177,-0.00004278,-0.00009711,-0.0000 6520,0.00003247,0.00004533,0.00000806,-0.00000075,-0.00005714,0.000034 86,0.00019623,0.02300616,-0.00019701,0.02758377,-0.01304474,-0.0025260 9,-0.01600729,-0.02122426,-0.03028833,0.00739578,-0.17253505,-0.105424 73,-0.09191229,0.42886521,-0.00051177,0.00037880,-0.00084128,0.0000208 2,-0.00008118,0.00001647,-0.00001331,0.00002443,-0.00019644,0.00002123 ,0.00001063,-0.00004764,-0.00010798,-0.00005177,0.00003941,0.00004121, 0.00002332,-0.00001816,0.00000782,-0.00006542,0.00022073,-0.00199234,0 .01807833,0.03152293,-0.00197346,-0.01116477,-0.01444502,-0.02924186,- 0.02401292,0.00474935,-0.10742587,-0.17701232,-0.09037177,0.30442238,0 .46463424,-0.00026405,-0.00035349,0.00222383,-0.00004426,-0.00006728,0 .00001877,0.00009707,0.00011576,-0.00010163,-0.00002856,-0.00002046,-0 .00003269,-0.00000028,-0.00000071,-0.00003818,-0.00006149,-0.00004341, 0.00000881,0.00015636,0.00015347,0.00002787,0.06258600,0.06844371,-0.0 2418048,-0.02763405,-0.02671506,-0.05772912,-0.01280471,-0.01649767,0. 06542681,-0.05326053,-0.04952198,-0.19708012,-0.01085382,-0.03961826,0 .68287165,0.00044150,-0.00058316,0.00350181,0.00002596,0.00006311,-0.0 0006750,-0.00014129,-0.00020473,-0.00018153,0.00014996,0.00009191,0.00 007710,-0.00002141,0.00000803,-0.00021697,0.00000106,0.00001434,0.0000 4365,-0.00009251,-0.00004514,-0.00030883,-0.17001800,-0.10639983,0.057 01350,-0.03791828,-0.04661628,-0.01835199,-0.01390916,-0.00576420,0.02 796018,0.02462217,0.01750206,-0.02311455,-0.10190294,-0.02915120,-0.02 156401,0.43110645,-0.00059558,0.00006545,0.00396995,0.00004077,0.00005 535,-0.00007737,-0.00024708,-0.00015893,-0.00017592,0.00016934,0.00009 747,0.00008651,-0.00002663,-0.00000237,-0.00022811,0.00000116,0.000035 10,0.00003507,-0.00005111,-0.00013870,-0.00030054,-0.10560954,-0.18698 959,0.06501943,-0.04811432,-0.04251916,-0.02194452,-0.00511413,-0.0169 2188,0.03167685,0.01878052,0.03018879,-0.02223419,-0.03138386,-0.10572 302,-0.00909231,0.28173024,0.45659972,0.00307087,0.00353042,-0.0041689 4,0.00000968,0.00004738,-0.00003314,0.00019248,0.00015288,0.00016915,- 0.00011958,-0.00003577,-0.00009774,0.00020487,0.00009705,-0.00002956,- 0.00014503,-0.00007390,0.00008630,0.00027067,0.00024999,-0.00047048,0. 04221927,0.04942367,-0.16382651,0.01059830,0.00861749,0.05679504,0.016 33941,0.01940517,-0.05110762,-0.04838946,-0.04897324,-0.03256584,0.020 38861,0.03527883,-0.33707790,0.06212099,0.03729765,0.70457754,-0.00007 918,0.00010097,0.00000420,0.00000120,-0.00000806,-0.00000072,0.0000035 1,0.00000389,-0.00001669,0.00000255,-0.00000001,-0.00000184,-0.0000107 2,-0.00000414,-0.00000015,0.00000268,-0.00000031,0.00000191,0.00000303 ,0.00000171,0.00001766,-0.00226346,0.00125186,0.00004782,0.00224603,-0 .00673570,0.00137540,0.00495967,-0.00211976,0.01995598,-0.05115243,-0. 00741031,0.00247657,0.00527337,0.00026848,-0.01978866,0.00231424,-0.00 648025,-0.00216980,0.04260351,0.00010063,-0.00006830,-0.00001145,-0.00 000643,-0.00000165,-0.00000146,0.00000253,0.00000723,-0.00001486,0.000 00317,0.00000012,-0.00000214,-0.00001066,-0.00000621,0.00000055,0.0000 0380,0.00000008,0.00000274,0.00000166,0.00000475,0.00001907,0.00124484 ,-0.00212341,-0.00016864,-0.00673286,0.00135443,0.00183998,-0.00088337 ,0.00392179,0.02180192,-0.00742082,-0.05307985,0.01838897,-0.00095746, 0.00600947,-0.02005235,-0.00648561,0.00180843,-0.00188763,0.01566047,0 .04548573,0.00000430,-0.00001125,0.00012986,-0.00000052,-0.00000148,0. 00002050,-0.00000307,-0.00000171,-0.00002842,0.00000505,0.00000485,-0. 00000493,-0.00000098,0.00000042,-0.00001525,-0.00000390,-0.00000387,-0 .00000548,0.00000363,0.00000560,-0.00002527,0.00004738,-0.00016855,0.0 0077885,0.00129582,0.00174891,0.00117670,-0.00383320,-0.00332668,-0.00 800347,0.00247614,0.01838951,-0.34907117,0.00400126,0.00507604,-0.0104 0445,-0.00209021,-0.00179657,0.00065439,-0.00219741,-0.01972503,0.3642 0055,-0.00018485,-0.00003972,0.00007411,-0.00000622,0.00002038,0.00004 052,0.00003676,-0.00003990,-0.00004284,0.00001728,0.00001758,0.0000243 4,-0.00001877,-0.00001142,-0.00003159,0.00002523,-0.00000505,-0.000001 49,-0.00017088,0.00000288,0.00004225,-0.01503646,-0.01306590,0.0071948 1,-0.14489606,-0.11214260,0.08607578,0.00643369,-0.00050050,-0.0043626 7,0.00420963,-0.00314168,-0.00119394,-0.00015192,0.00035993,0.00002520 ,0.00454117,-0.00525187,-0.00229263,-0.00015904,0.00031273,-0.00008511 ,0.14776655,0.00004960,-0.00016991,0.00018025,0.00000888,-0.00001914,0 .00003306,-0.00002383,0.00005958,-0.00002063,0.00001922,-0.00000505,0. 00000981,-0.00000775,0.00000330,-0.00003394,-0.00000706,0.00000757,-0. 00001442,0.00001145,-0.00013292,0.00004190,-0.01185084,-0.01590293,0.0 0672284,-0.11241505,-0.16646209,0.09574544,-0.00164238,0.00557597,-0.0 0379378,-0.00315315,0.00395408,-0.00062094,0.00040186,-0.00007558,0.00 001320,-0.00521961,0.00423584,-0.00187996,0.00026347,-0.00016742,-0.00 008457,0.13137493,0.17128573,-0.00013586,-0.00021076,-0.00031766,-0.00 000454,-0.00003111,-0.00010078,-0.00009783,-0.00006107,-0.00020407,0.0 0008365,0.00002982,0.00003075,-0.00021324,-0.00011498,0.00006093,0.000 13563,0.00008160,0.00006135,-0.00009210,-0.00009494,0.00036050,-0.0173 8711,-0.01907560,0.01016331,0.09106375,0.10100801,-0.13684820,0.017820 27,0.01961528,-0.00822546,-0.00091599,-0.00033528,-0.00508615,-0.00080 431,-0.00085161,-0.00042969,-0.00330315,-0.00295573,-0.00072918,0.0008 4285,0.00089523,-0.00053243,-0.08647800,-0.09707367,0.14068496,0.00000 888,-0.00002391,0.00009217,-0.00000386,-0.00000037,0.00000675,0.000000 25,0.00000780,-0.00001406,-0.00000054,-0.00000081,-0.00000078,0.000003 71,0.00000312,-0.00000909,-0.00000639,-0.00000502,-0.00000340,0.000005 27,0.00000813,-0.00001458,0.00537102,-0.00319109,0.00049713,0.00235587 ,0.00028438,0.00423053,-0.15485223,-0.11634272,-0.09264530,-0.00522975 ,-0.00912533,-0.01196586,0.00294917,-0.00541459,0.00203631,-0.00005590 ,0.00041229,0.00072268,-0.00180024,0.00240719,0.00047126,-0.00144893,0 .00195939,-0.00021601,0.15385986,-0.00001607,0.00000617,0.00007544,-0. 00000193,-0.00000517,0.00000757,0.00000821,0.00000294,-0.00001228,-0.0 0000061,-0.00000049,-0.00000143,0.00000534,0.00000298,-0.00000831,-0.0 0000623,-0.00000494,-0.00000401,0.00000629,0.00000698,-0.00001591,-0.0 0315206,0.00497049,0.00127593,0.00158396,0.00329467,0.00501852,-0.1163 6910,-0.15828191,-0.09284900,-0.01035157,-0.00627056,-0.01299701,-0.00 542866,0.00210965,0.00260333,0.00038229,-0.00011617,0.00077881,0.00243 824,-0.00153787,0.00024242,0.00192055,-0.00124608,-0.00041132,0.128603 45,0.15816886,-0.00006780,-0.00009962,0.00046244,-0.00001068,-0.000014 29,-0.00000831,0.00000253,0.00001424,-0.00007544,0.00001196,0.00000099 ,0.00000809,-0.00001480,-0.00000682,-0.00003446,-0.00001599,-0.0000121 8,0.00001038,0.00002974,0.00003054,0.00000848,-0.00023133,0.00051496,- 0.00629636,-0.02095902,-0.02160054,-0.00847531,-0.09204354,-0.09219232 ,-0.13791223,0.01176455,0.01206337,0.01092494,0.00231528,0.00289820,-0 .00080115,0.00130374,0.00139314,-0.00080304,-0.00019064,-0.00045816,0. 00088745,0.00052765,0.00035978,0.00039710,0.09728322,0.09690089,0.1412 1045,0.00000937,-0.00001317,-0.00010365,-0.00000395,0.00000018,-0.0000 0669,0.00000595,0.00000643,0.00001600,-0.00000724,-0.00000515,0.000001 82,0.00000307,0.00000173,0.00000976,0.00000014,-0.00000138,0.00000052, -0.00000010,0.00000660,0.00001661,0.00537936,-0.00312252,-0.00065866,- 0.00001763,0.00052343,-0.00064655,0.00304600,-0.00507217,-0.00260544,- 0.00520381,-0.01025804,0.01044494,-0.15817084,-0.12861978,0.07680293,0 .00202279,0.00035868,-0.00400474,-0.00179966,0.00244386,-0.00022296,-0 .00090028,0.00085521,0.00009975,-0.00025967,-0.00049046,0.00038684,0.1 5734319,-0.00002177,0.00001057,-0.00013255,-0.00000305,-0.00000596,-0. 00000734,0.00000989,0.00000797,0.00001680,-0.00000839,-0.00000580,0.00 000091,0.00000246,0.00000023,0.00001236,0.00000183,-0.00000085,0.00000 047,0.00000775,0.00000234,0.00002227,-0.00315913,0.00502505,0.00007476 ,0.00055367,0.00013854,-0.00064971,-0.00505741,0.00275328,-0.00225712, -0.00902742,-0.00609820,0.01068326,-0.12858453,-0.18039003,0.08491745, -0.00094883,0.00107842,-0.00384055,0.00240640,-0.00153307,-0.00049664, 0.00085046,-0.00081736,0.00001005,-0.00044679,-0.00030704,0.00039847,0 .14145806,0.18137385,0.00005654,0.00004265,0.00045787,0.00001042,0.000 01452,-0.00000737,-0.00002889,-0.00002990,0.00000607,0.00001484,0.0000 0947,0.00001288,0.00001650,0.00001145,-0.00003118,-0.00001268,-0.00000 193,0.00000772,0.00000007,-0.00000464,-0.00007436,0.00007013,0.0008357 4,-0.00635981,-0.00122752,-0.00126383,-0.00109633,-0.00288473,-0.00255 258,-0.00154171,-0.01328531,-0.01437732,0.01072659,0.07620149,0.084260 62,-0.11248472,0.02118381,0.02277806,-0.00592601,0.00043884,0.00020423 ,0.00088219,0.00017823,0.00009120,0.00014204,-0.00045773,-0.00049394,0 .00038397,-0.07995172,-0.08899944,0.11452130,-0.00018558,-0.00003435,- 0.00007606,-0.00000562,0.00002458,-0.00003619,-0.00017149,0.00000695,- 0.00005197,0.00002755,-0.00000279,0.00000026,-0.00002356,-0.00001754,0 .00002803,0.00001993,0.00002069,-0.00002232,0.00003335,-0.00004658,0.0 0004222,-0.01519548,-0.01238084,-0.00928709,0.00444242,-0.00556378,0.0 0171582,-0.00016794,0.00034321,0.00002251,0.00417204,-0.00329355,0.000 97462,0.00669369,-0.00068972,0.00460056,-0.14116582,-0.09861861,-0.099 01658,-0.00014505,0.00031632,0.00013253,-0.00005691,-0.00062434,-0.000 39776,-0.00089651,0.00086836,-0.00009170,-0.00144671,0.00196681,-0.000 32230,0.14407170,0.00003532,-0.00017582,-0.00016143,0.00000864,-0.0000 2009,-0.00002323,0.00000227,-0.00013225,-0.00010297,0.00000927,0.00001 718,0.00000918,-0.00003447,-0.00001405,0.00002392,0.00003021,-0.000000 07,-0.00001322,-0.00003731,0.00004574,0.00005110,-0.01371369,-0.016988 91,-0.01037398,-0.00563560,0.00357936,0.00230380,0.00029910,-0.0001843 7,0.00002339,-0.00327591,0.00370600,0.00165237,0.00046477,0.00730815,0 .00573605,-0.09837339,-0.14159474,-0.09818832,0.00036305,-0.00007424,0 .00014858,-0.00066080,-0.00012357,-0.00042394,0.00086489,-0.00079250,- 0.00019062,0.00192848,-0.00123193,-0.00052438,0.11772518,0.14667611,0. 00014443,0.00022772,-0.00031067,0.00000734,0.00004189,-0.00010049,0.00 008233,0.00003327,0.00036040,-0.00013581,-0.00008655,0.00004963,0.0002 0881,0.00010484,0.00008330,-0.00008043,-0.00003338,0.00002294,0.000098 01,0.00009118,-0.00018723,0.01528713,0.01542586,0.01140960,0.00272413, 0.00338029,0.00002599,0.00085231,0.00088856,-0.00030428,0.00069650,0.0 0136612,-0.00480048,-0.01758220,-0.01767241,-0.01021760,-0.10400604,-0 .10345141,-0.16544648,-0.00079532,-0.00083097,-0.00063963,0.00030539,0 .00032441,0.00057268,-0.00001324,-0.00010968,0.00011300,0.00042126,0.0 0024655,0.00038085,0.10178541,0.10005369,0.16898849\\-0.00000166,0.000 00217,-0.00000399,-0.00000225,-0.00000037,0.00000206,-0.00000064,-0.00 000089,0.00000148,0.00000369,0.00000132,-0.00000097,-0.00000411,-0.000 00373,-0.00000397,0.00000152,0.00000212,0.00000296,0.00000143,0.000001 05,0.00000238,0.00000174,-0.00000288,0.00000095,0.00000032,0.00000176, -0.00000145,-0.00000082,-0.00000294,0.00000194,0.00000149,0.00000177,- 0.00000087,-0.00000051,0.00000003,-0.00000066,-0.00000091,0.00000080,0 .00000073,-0.00000006,-0.00000030,0.,0.00000029,-0.00000045,-0.0000000 5,-0.00000021,0.00000082,-0.00000041,0.00000028,-0.00000010,0.00000010 ,0.00000043,-0.00000021,-0.00000024\\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 3 hours 36 minutes 25.6 seconds. File lengths (MBytes): RWF= 314 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 19:55:51 2008.