Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\S P3815_ENDO_TS_OPT_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60025 -0.70404 1.45245 C 0.60047 0.70393 1.45253 C 0.99072 1.3567 0.29103 C 0.99058 -1.35672 0.29094 H 0.13829 -1.24942 2.27012 H 0.13882 1.24935 2.27035 H 0.83654 2.43013 0.18912 H 0.83601 -2.43005 0.18867 C 2.08084 0.77124 -0.57459 H 2.0174 1.15644 -1.60909 H 3.05455 1.13738 -0.18375 C 2.08134 -0.77132 -0.57389 H 3.05476 -1.13641 -0.18125 H 2.01967 -1.15755 -1.60808 C -2.40402 -0.00026 0.32817 C -0.62251 -0.6994 -0.95604 C -0.62264 0.69994 -0.95564 H -2.23764 -0.00061 1.41334 H -0.29506 -1.4139 -1.68685 H -0.29537 1.41487 -1.68614 H -3.4496 -0.00022 -0.00428 O -1.74921 -1.16428 -0.24427 O -1.74935 1.16423 -0.24347 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1422 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0425 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1462 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0454 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1459 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8879 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0129 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5293 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 115.5072 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.1109 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 95.2343 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1275 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 119.9981 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.5296 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.5138 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0968 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 95.2547 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 111.0897 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.6486 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8095 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3397 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4153 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2099 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 112.8103 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 107.6376 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 111.0986 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2061 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.418 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3413 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3556 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7141 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7133 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0661 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0669 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4973 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.8632 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 87.8424 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 101.9161 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7572 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.217 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5718 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8601 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8346 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 101.9307 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7525 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.2178 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.5755 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.13 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1297 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0131 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.131 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.1065 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0114 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.051 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 35.4358 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -65.1074 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0162 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) -155.5293 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) 103.9275 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.0614 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -35.4197 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.1028 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.0279 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,9) 155.5468 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) -103.9307 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,10) 158.2545 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,11) -86.896 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,12) 33.6594 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,10) -45.1451 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,11) 69.7043 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) -169.7402 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) 56.4322 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,11) 171.2817 calculate D2E/DX2 analytically ! ! D25 D(17,3,9,12) -68.1628 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.2765 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 169.2557 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 57.6556 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) -179.2927 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 47.2395 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) -64.3606 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 63.9731 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -69.4947 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) 178.9052 calculate D2E/DX2 analytically ! ! D35 D(1,4,12,9) -33.7646 calculate D2E/DX2 analytically ! ! D36 D(1,4,12,13) 86.7792 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,14) -158.3709 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 169.6404 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -69.8157 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 45.0341 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) 68.0673 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) -171.3888 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) -56.539 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) 57.2408 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) -169.2823 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) -57.685 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 179.2594 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -47.2638 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) 64.3335 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) -63.9978 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) 69.479 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,22) -178.9237 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,4) 0.069 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -119.5733 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 125.0466 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,4) -124.894 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.4636 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0836 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,4) 119.7272 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0848 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.2952 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -108.2257 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 124.6513 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 8.7499 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 108.2301 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -124.6468 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -8.7461 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0221 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) 103.5789 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) -109.997 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.5516 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0052 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 146.4293 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 110.0256 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -146.4177 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0064 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) 108.3907 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -5.5354 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -159.1989 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -108.4046 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 5.5252 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 159.1869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600252 -0.704036 1.452453 2 6 0 0.600465 0.703929 1.452533 3 6 0 0.990721 1.356695 0.291028 4 6 0 0.990582 -1.356718 0.290944 5 1 0 0.138285 -1.249418 2.270115 6 1 0 0.138823 1.249354 2.270353 7 1 0 0.836541 2.430132 0.189120 8 1 0 0.836009 -2.430047 0.188665 9 6 0 2.080835 0.771237 -0.574594 10 1 0 2.017404 1.156436 -1.609086 11 1 0 3.054551 1.137378 -0.183748 12 6 0 2.081340 -0.771323 -0.573888 13 1 0 3.054757 -1.136406 -0.181249 14 1 0 2.019673 -1.157551 -1.608077 15 6 0 -2.404023 -0.000259 0.328167 16 6 0 -0.622511 -0.699396 -0.956042 17 6 0 -0.622642 0.699941 -0.955642 18 1 0 -2.237639 -0.000609 1.413343 19 1 0 -0.295063 -1.413899 -1.686849 20 1 0 -0.295365 1.414869 -1.686135 21 1 0 -3.449595 -0.000218 -0.004284 22 8 0 -1.749212 -1.164281 -0.244266 23 8 0 -1.749351 1.164227 -0.243474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407965 0.000000 3 C 2.397496 1.388343 0.000000 4 C 1.388328 2.397446 2.713413 0.000000 5 H 1.086014 2.167398 3.381606 2.157554 0.000000 6 H 2.167397 1.086016 2.157540 3.381592 2.498772 7 H 3.387455 2.152143 1.089231 3.791349 4.284529 8 H 2.152175 3.387425 3.791283 1.089215 2.492617 9 C 2.911611 2.511030 1.510103 2.542833 3.993609 10 H 3.852622 3.403820 2.169012 3.313672 4.936337 11 H 3.477290 2.981247 2.129062 3.271974 4.496982 12 C 2.510818 2.911313 2.542831 1.510091 3.477411 13 H 2.980020 3.475576 3.270909 2.128925 3.811531 14 H 3.404009 3.853128 3.314630 2.169096 4.311431 15 C 3.284051 3.284361 3.656089 3.655778 3.434369 16 C 2.701114 3.044047 2.895723 2.142222 3.359974 17 C 3.043935 2.700984 2.142067 2.895913 3.845064 18 H 2.924032 2.924507 3.677523 3.676985 2.817552 19 H 3.340765 3.891386 3.638877 2.359622 3.984019 20 H 3.891352 3.340536 2.359359 3.639258 4.789404 21 H 4.361044 4.361321 4.652400 4.652142 4.427897 22 O 2.934393 3.448234 3.761528 2.798205 3.145156 23 O 3.447783 2.934271 2.798344 3.761383 3.963203 6 7 8 9 10 6 H 0.000000 7 H 2.492504 0.000000 8 H 4.284564 4.860179 0.000000 9 C 3.477604 2.209855 3.518576 0.000000 10 H 4.311351 2.500057 4.182160 1.105701 0.000000 11 H 3.812692 2.594188 4.217480 1.111280 1.762846 12 C 3.993271 3.518667 2.209910 1.542560 2.189059 13 H 4.494983 4.216379 2.594838 2.177693 2.893431 14 H 4.936903 4.183442 2.499718 2.189075 2.313988 15 C 3.435067 4.053072 4.052300 4.639411 4.963860 16 C 3.845371 3.637880 2.536294 3.101023 3.292375 17 C 3.359870 2.536386 3.637846 2.731130 2.757756 18 H 2.818589 4.105826 4.104792 4.816312 5.345954 19 H 4.789637 4.424518 2.414422 3.414209 3.458348 20 H 3.983681 2.414239 4.424733 2.701132 2.328438 21 H 4.428560 4.931021 4.930284 5.613025 5.813890 22 O 3.964041 4.449016 2.910835 4.304022 4.629887 23 O 3.145119 2.911441 4.448554 3.864506 4.006669 11 12 13 14 15 11 H 0.000000 12 C 2.177726 0.000000 13 H 2.273785 1.111302 0.000000 14 H 2.892470 1.105677 1.762862 0.000000 15 C 5.599313 4.639690 5.598983 4.965627 0.000000 16 C 4.182220 2.731671 3.783329 2.759745 2.304728 17 C 3.782713 3.101914 4.182717 3.295114 2.304726 18 H 5.643845 4.816292 5.642891 5.347167 1.097857 19 H 4.470821 2.701643 3.683087 2.330219 3.241355 20 H 3.681862 3.415444 4.471801 3.461624 3.241364 21 H 6.605320 5.613403 6.605213 5.815880 1.097153 22 O 5.327048 3.864737 4.804463 4.008057 1.453067 23 O 4.804348 4.304616 5.326935 4.632314 1.453065 16 17 18 19 20 16 C 0.000000 17 C 1.399337 0.000000 18 H 2.951428 2.951453 0.000000 19 H 1.073227 2.260595 3.922012 0.000000 20 H 2.260570 1.073244 3.922087 2.828768 0.000000 21 H 3.063837 3.063816 1.865075 3.844553 3.844510 22 O 1.411453 2.291406 2.083353 2.063469 3.293125 23 O 2.291421 1.411460 2.083341 3.293178 2.063533 21 22 23 21 H 0.000000 22 O 2.074593 0.000000 23 O 2.074602 2.328508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.600252 -0.704036 1.452453 2 6 0 0.600465 0.703929 1.452533 3 6 0 0.990721 1.356695 0.291028 4 6 0 0.990582 -1.356718 0.290944 5 1 0 0.138285 -1.249418 2.270115 6 1 0 0.138823 1.249354 2.270353 7 1 0 0.836541 2.430132 0.189120 8 1 0 0.836009 -2.430047 0.188665 9 6 0 2.080835 0.771237 -0.574594 10 1 0 2.017404 1.156436 -1.609086 11 1 0 3.054551 1.137378 -0.183748 12 6 0 2.081340 -0.771323 -0.573888 13 1 0 3.054757 -1.136406 -0.181249 14 1 0 2.019673 -1.157551 -1.608077 15 6 0 -2.404023 -0.000259 0.328167 16 6 0 -0.622511 -0.699396 -0.956042 17 6 0 -0.622642 0.699941 -0.955642 18 1 0 -2.237639 -0.000609 1.413343 19 1 0 -0.295063 -1.413899 -1.686849 20 1 0 -0.295365 1.414869 -1.686135 21 1 0 -3.449595 -0.000218 -0.004284 22 8 0 -1.749212 -1.164281 -0.244266 23 8 0 -1.749351 1.164227 -0.243474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533579 1.0813870 0.9942426 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134312135105 -1.330435403573 2.744738344797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134312135105 -1.330435403573 2.744738344797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134312135105 -1.330435403573 2.744738344797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134312135105 -1.330435403573 2.744738344797 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134714572818 1.330232851126 2.744889522888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134714572818 1.330232851126 2.744889522888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134714572818 1.330232851126 2.744889522888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134714572818 1.330232851126 2.744889522888 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872191500247 2.563781840484 0.549963170911 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.872191500247 2.563781840484 0.549963170911 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.872191500247 2.563781840484 0.549963170911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872191500247 2.563781840484 0.549963170911 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871928970837 -2.563825614935 0.549804433915 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.871928970837 -2.563825614935 0.549804433915 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.871928970837 -2.563825614935 0.549804433915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871928970837 -2.563825614935 0.549804433915 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261321051321 -2.361058045643 4.289895594065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261321051321 -2.361058045643 4.289895594065 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.262337592732 2.360936702908 4.290345348884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.262337592732 2.360936702908 4.290345348884 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.580833468697 4.592283783292 0.357384960160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.580833468697 4.592283783292 0.357384960160 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.579828389675 -4.592123483538 0.356525134770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.579828389675 -4.592123483538 0.356525134770 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932208444623 1.457426615435 -1.085825343690 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932208444623 1.457426615435 -1.085825343690 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932208444623 1.457426615435 -1.085825343690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932208444623 1.457426615435 -1.085825343690 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.812341206055 2.185347228765 -3.040731910351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.812341206055 2.185347228765 -3.040731910351 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.772264996600 2.149332882600 -0.347233443556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.772264996600 2.149332882600 -0.347233443556 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.933162837343 -1.457589328082 -1.084491197040 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.933162837343 -1.457589328082 -1.084491197040 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.933162837343 -1.457589328082 -1.084491197040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.933162837343 -1.457589328082 -1.084491197040 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.772654399614 -2.147496162726 -0.342511017950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.772654399614 -2.147496162726 -0.342511017950 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.816629116193 -2.187454476174 -3.038825176683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.816629116193 -2.187454476174 -3.038825176683 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542944879736 -0.000489772749 0.620145709760 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542944879736 -0.000489772749 0.620145709760 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542944879736 -0.000489772749 0.620145709760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542944879736 -0.000489772749 0.620145709760 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176375060564 -1.321667138542 -1.806657597627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176375060564 -1.321667138542 -1.806657597627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176375060564 -1.321667138542 -1.806657597627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176375060564 -1.321667138542 -1.806657597627 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176622688188 1.322696559065 -1.805901707174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176622688188 1.322696559065 -1.805901707174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176622688188 1.322696559065 -1.805901707174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176622688188 1.322696559065 -1.805901707174 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228524686823 -0.001151168156 2.670831155740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228524686823 -0.001151168156 2.670831155740 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557587980274 -2.671882112468 -3.187682683623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557587980274 -2.671882112468 -3.187682683623 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.558158826147 2.673714700987 -3.186333419164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.558158826147 2.673714700987 -3.186333419164 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518789611951 -0.000412348896 -0.008095632844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518789611951 -0.000412348896 -0.008095632844 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305531359794 -2.200172531008 -0.461595889666 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305531359794 -2.200172531008 -0.461595889666 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305531359794 -2.200172531008 -0.461595889666 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305531359794 -2.200172531008 -0.461595889666 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305794154032 2.200069887218 -0.460099226569 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305794154032 2.200069887218 -0.460099226569 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305794154032 2.200069887218 -0.460099226569 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305794154032 2.200069887218 -0.460099226569 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5972290330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485109885 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24264 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31328 0.32775 0.36083 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80107 0.81625 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84856 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08624 1.12203 1.14491 1.14722 Alpha virt. eigenvalues -- 1.19658 1.22465 1.23172 1.24548 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43122 1.44008 1.46357 Alpha virt. eigenvalues -- 1.47630 1.48042 1.54388 1.58071 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65744 1.71053 1.72672 1.75627 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85414 1.86720 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98520 1.99429 Alpha virt. eigenvalues -- 2.01698 2.02784 2.02906 2.07053 2.09490 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17234 2.19873 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29746 2.31931 2.32807 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41056 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51499 2.54840 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69546 2.70088 2.73516 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85337 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12533 3.13302 4.01599 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38999 4.42128 4.46472 Alpha virt. eigenvalues -- 4.52188 4.64568 4.89261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24214 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 2 2S -0.00007 0.00004 -0.00013 -0.00024 -0.00048 3 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 4 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00082 -0.00042 0.00131 -0.00005 0.00142 7 3PX -0.00005 0.00003 -0.00006 -0.00006 -0.00032 8 3PY 0.00024 -0.00015 -0.00025 0.00030 0.00161 9 3PZ -0.00025 0.00017 -0.00036 -0.00015 0.00004 10 4XX -0.00005 0.00006 -0.00011 -0.00013 -0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00002 16 2 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 17 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 18 2PX -0.00006 0.00000 0.00009 0.00004 0.00000 19 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 20 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 21 3S -0.00078 0.00050 0.00131 -0.00003 -0.00143 22 3PX 0.00006 -0.00003 -0.00006 -0.00006 0.00032 23 3PY 0.00025 -0.00013 0.00025 -0.00031 0.00161 24 3PZ 0.00027 -0.00013 -0.00036 -0.00016 -0.00004 25 4XX 0.00007 -0.00002 -0.00011 -0.00014 0.00018 26 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 27 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 28 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00006 -0.00005 30 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 -0.00001 0.00017 -0.00048 0.00101 33 2PX -0.00006 -0.00002 -0.00002 0.00004 0.00003 34 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 36 3S 0.00095 -0.00006 -0.00123 0.00202 -0.00437 37 3PX 0.00022 0.00014 0.00029 -0.00111 0.00154 38 3PY -0.00036 0.00007 0.00060 -0.00031 0.00116 39 3PZ -0.00030 -0.00017 -0.00042 -0.00013 -0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 43 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 45 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 46 4 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 47 2S 0.00005 -0.00009 0.00017 -0.00047 -0.00101 48 2PX 0.00001 -0.00007 -0.00002 0.00005 -0.00003 49 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 50 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 51 3S -0.00053 0.00079 -0.00123 0.00199 0.00439 52 3PX 0.00001 0.00026 0.00029 -0.00110 -0.00155 53 3PY -0.00024 0.00028 -0.00060 0.00031 0.00117 54 3PZ 0.00000 -0.00034 -0.00042 -0.00013 0.00011 55 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 56 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 57 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 58 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 59 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 60 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 65 7 H 1S 0.00002 0.00000 0.00001 -0.00011 0.00014 66 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 67 8 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 68 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 70 2S 0.00014 0.00001 -0.00005 -0.00013 0.00011 71 2PX -0.00001 0.00000 0.00001 0.00014 -0.00013 72 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00101 0.00002 0.00014 0.00028 0.00032 75 3PX 0.00051 -0.00003 -0.00023 -0.00037 0.00039 76 3PY 0.00007 -0.00013 -0.00017 0.00004 -0.00019 77 3PZ -0.00012 -0.00002 0.00008 -0.00035 0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 80 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 83 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 84 10 H 1S 0.00007 0.00000 -0.00002 -0.00005 0.00005 85 2S -0.00003 0.00000 0.00006 -0.00037 0.00026 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 87 2S -0.00010 0.00002 0.00008 0.00039 -0.00042 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 89 2S -0.00006 0.00012 -0.00005 -0.00012 -0.00011 90 2PX 0.00001 -0.00001 0.00001 0.00013 0.00014 91 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 92 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00052 -0.00086 0.00014 0.00027 -0.00031 94 3PX -0.00029 0.00043 -0.00022 -0.00036 -0.00040 95 3PY 0.00015 0.00001 0.00017 -0.00005 -0.00019 96 3PZ 0.00004 -0.00012 0.00008 -0.00035 -0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 99 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 102 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 104 2S 0.00007 -0.00008 0.00008 0.00039 0.00043 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 106 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00014 0.00024 0.04856 -0.00063 0.00000 109 2PX 0.00009 0.00016 0.00075 0.00005 0.00000 110 2PY 0.00035 -0.00020 0.00000 0.00000 0.00012 111 2PZ -0.00009 -0.00016 -0.00055 -0.00008 0.00000 112 3S -0.00137 -0.00237 -0.01419 0.00283 0.00001 113 3PX -0.00029 -0.00050 -0.00099 0.00136 0.00001 114 3PY -0.00094 0.00054 0.00000 0.00000 0.00018 115 3PZ 0.00030 0.00051 0.00022 -0.00067 0.00000 116 4XX 0.00007 0.00012 -0.00869 0.00008 0.00000 117 4YY 0.00022 0.00037 -0.00878 -0.00001 0.00000 118 4ZZ 0.00006 0.00010 -0.00871 -0.00005 0.00000 119 4XY 0.00015 -0.00009 0.00000 0.00000 0.00000 120 4XZ -0.00005 -0.00009 0.00003 -0.00022 0.00000 121 4YZ -0.00015 0.00009 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.69899 0.70552 123 2S 0.00000 0.00025 -0.00042 0.03454 0.03597 124 2PX 0.00011 -0.00025 -0.00001 -0.00032 -0.00027 125 2PY 0.00002 -0.00015 -0.00014 -0.00022 0.00013 126 2PZ -0.00007 0.00016 0.00000 0.00053 0.00063 127 3S 0.00068 -0.00198 0.00097 -0.00797 -0.02105 128 3PX -0.00073 0.00096 -0.00072 -0.00015 0.00040 129 3PY -0.00016 0.00072 0.00052 0.00080 -0.00506 130 3PZ 0.00056 -0.00061 0.00075 -0.00102 -0.00367 131 4XX -0.00007 0.00012 0.00007 -0.00631 -0.00608 132 4YY -0.00012 0.00006 -0.00004 -0.00635 -0.00575 133 4ZZ -0.00005 0.00004 -0.00006 -0.00630 -0.00603 134 4XY 0.00000 0.00010 -0.00004 0.00007 -0.00005 135 4XZ 0.00003 -0.00007 -0.00015 -0.00017 -0.00015 136 4YZ -0.00001 -0.00007 -0.00001 0.00011 0.00003 137 17 C 1S 0.00001 0.00000 -0.00015 0.70516 -0.69935 138 2S 0.00022 0.00013 -0.00042 0.03486 -0.03566 139 2PX -0.00028 -0.00003 -0.00001 -0.00032 0.00027 140 2PY 0.00014 0.00006 0.00014 0.00022 0.00013 141 2PZ 0.00017 0.00002 0.00000 0.00054 -0.00063 142 3S -0.00206 -0.00040 0.00097 -0.00815 0.02098 143 3PX 0.00120 -0.00015 -0.00072 -0.00015 -0.00040 144 3PY -0.00070 -0.00022 -0.00052 -0.00076 -0.00507 145 3PZ -0.00080 0.00018 0.00075 -0.00105 0.00366 146 4XX 0.00014 0.00000 0.00007 -0.00636 0.00603 147 4YY 0.00012 -0.00008 -0.00004 -0.00640 0.00569 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00598 149 4XY -0.00008 -0.00004 0.00004 -0.00007 -0.00005 150 4XZ -0.00008 0.00000 -0.00015 -0.00017 0.00015 151 4YZ 0.00006 0.00004 0.00001 -0.00011 0.00003 152 18 H 1S 0.00008 0.00013 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00003 0.00012 0.00006 -0.00022 -0.00011 155 2S 0.00009 0.00012 0.00034 0.00161 0.00053 156 20 H 1S 0.00009 0.00009 0.00006 -0.00022 0.00011 157 2S 0.00006 0.00014 0.00034 0.00161 -0.00051 158 21 H 1S 0.00008 0.00014 -0.00019 -0.00008 0.00000 159 2S 0.00004 0.00007 0.00242 0.00011 0.00000 160 22 O 1S -0.25598 0.95915 -0.00008 -0.00004 -0.00015 161 2S -0.00658 0.02487 -0.00008 0.00002 -0.00046 162 2PX -0.00007 0.00023 0.00008 -0.00008 -0.00005 163 2PY -0.00024 0.00082 0.00000 0.00003 -0.00004 164 2PZ 0.00004 -0.00008 -0.00006 0.00007 0.00001 165 3S -0.00350 0.01254 0.00171 0.00045 0.00429 166 3PX -0.00020 0.00034 -0.00059 0.00045 0.00080 167 3PY 0.00000 0.00040 -0.00011 -0.00060 0.00050 168 3PZ 0.00005 -0.00014 0.00043 -0.00024 -0.00001 169 4XX 0.00213 -0.00791 -0.00019 -0.00019 -0.00042 170 4YY 0.00210 -0.00799 -0.00051 -0.00004 -0.00042 171 4ZZ 0.00213 -0.00790 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 173 4XZ 0.00001 0.00004 0.00017 0.00028 0.00034 174 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 175 23 O 1S 0.95915 0.25599 -0.00008 -0.00004 0.00015 176 2S 0.02484 0.00669 -0.00008 0.00002 0.00046 177 2PX 0.00023 0.00006 0.00008 -0.00008 0.00005 178 2PY -0.00083 -0.00021 0.00000 -0.00003 -0.00004 179 2PZ -0.00009 -0.00001 -0.00006 0.00007 -0.00001 180 3S 0.01262 0.00321 0.00171 0.00048 -0.00428 181 3PX 0.00039 0.00000 -0.00059 0.00046 -0.00080 182 3PY -0.00034 -0.00020 0.00011 0.00059 0.00050 183 3PZ -0.00015 -0.00003 0.00043 -0.00024 0.00001 184 4XX -0.00792 -0.00209 -0.00019 -0.00020 0.00042 185 4YY -0.00798 -0.00216 -0.00051 -0.00005 0.00042 186 4ZZ -0.00792 -0.00209 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 -0.00017 0.00009 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 189 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00528 0.01337 -0.00548 -0.00343 0.69492 2 2S -0.00001 0.00020 -0.00029 -0.00031 0.03467 3 2PX -0.00007 -0.00012 -0.00003 -0.00001 -0.00016 4 2PY -0.00002 0.00014 -0.00010 0.00000 -0.00011 5 2PZ 0.00015 0.00006 0.00002 0.00013 -0.00029 6 3S -0.00044 0.01047 -0.00102 -0.00293 -0.00811 7 3PX -0.00037 0.00241 -0.00009 -0.00078 0.00013 8 3PY -0.00055 -0.00005 0.00020 -0.00031 0.00071 9 3PZ 0.00051 -0.00558 0.00028 0.00119 0.00125 10 4XX -0.00016 -0.00023 0.00003 -0.00002 -0.00656 11 4YY -0.00007 -0.00029 0.00006 0.00000 -0.00663 12 4ZZ -0.00014 -0.00025 0.00006 0.00002 -0.00648 13 4XY 0.00002 0.00010 -0.00001 0.00003 0.00001 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 15 4YZ -0.00007 -0.00013 0.00013 0.00004 -0.00002 16 2 C 1S 0.01296 -0.00624 -0.00556 0.00327 0.70872 17 2S 0.00013 -0.00015 -0.00030 0.00030 0.03537 18 2PX -0.00013 0.00005 -0.00003 0.00001 -0.00016 19 2PY -0.00008 0.00011 0.00010 0.00001 0.00010 20 2PZ 0.00015 0.00006 0.00002 -0.00013 -0.00030 21 3S 0.00678 -0.00799 -0.00109 0.00291 -0.00845 22 3PX 0.00136 -0.00202 -0.00011 0.00078 0.00011 23 3PY 0.00044 0.00034 -0.00019 -0.00032 -0.00064 24 3PZ -0.00342 0.00444 0.00031 -0.00119 0.00131 25 4XX -0.00028 0.00006 0.00003 0.00002 -0.00668 26 4YY -0.00025 0.00016 0.00006 0.00000 -0.00675 27 4ZZ -0.00028 0.00009 0.00006 -0.00001 -0.00660 28 4XY -0.00008 0.00005 0.00000 0.00003 -0.00001 29 4XZ 0.00000 0.00000 -0.00005 0.00002 -0.00012 30 4YZ 0.00014 -0.00005 -0.00013 0.00003 0.00001 31 3 C 1S 0.82338 -0.40179 -0.33109 0.19321 -0.01157 32 2S 0.04194 -0.02164 -0.01681 0.01042 -0.00077 33 2PX -0.00014 0.00005 -0.00005 -0.00009 0.00002 34 2PY -0.00029 0.00048 0.00015 -0.00021 0.00007 35 2PZ -0.00013 0.00020 0.00011 -0.00002 -0.00022 36 3S -0.01809 0.01690 0.00867 -0.01128 0.00267 37 3PX 0.00111 -0.00022 0.00101 -0.00131 -0.00056 38 3PY 0.00328 -0.00594 -0.00112 0.00372 -0.00060 39 3PZ -0.00064 0.00056 -0.00120 0.00095 0.00141 40 4XX -0.00752 0.00332 0.00284 -0.00144 0.00003 41 4YY -0.00714 0.00321 0.00285 -0.00144 0.00010 42 4ZZ -0.00730 0.00323 0.00278 -0.00146 -0.00010 43 4XY -0.00004 0.00004 0.00005 -0.00004 -0.00001 44 4XZ -0.00009 -0.00005 0.00014 -0.00008 0.00004 45 4YZ -0.00013 0.00002 0.00000 0.00005 0.00003 46 4 C 1S 0.33218 0.85343 -0.32641 -0.20278 -0.01135 47 2S 0.01612 0.04433 -0.01656 -0.01090 -0.00076 48 2PX -0.00007 -0.00013 -0.00005 0.00009 0.00002 49 2PY -0.00011 0.00055 -0.00014 -0.00022 -0.00007 50 2PZ 0.00004 -0.00023 0.00011 0.00002 -0.00022 51 3S -0.00183 -0.02468 0.00835 0.01154 0.00259 52 3PX 0.00066 0.00092 0.00096 0.00134 -0.00056 53 3PY 0.00162 -0.00659 0.00101 0.00375 0.00057 54 3PZ -0.00009 -0.00085 -0.00116 -0.00099 0.00139 55 4XX -0.00327 -0.00754 0.00280 0.00152 0.00003 56 4YY -0.00306 -0.00720 0.00282 0.00152 0.00010 57 4ZZ -0.00317 -0.00732 0.00275 0.00154 -0.00009 58 4XY 0.00000 0.00006 -0.00005 -0.00005 0.00000 59 4XZ -0.00010 -0.00003 0.00014 0.00009 0.00004 60 4YZ 0.00008 0.00010 0.00000 0.00005 -0.00003 61 5 H 1S -0.00010 0.00001 0.00005 -0.00002 -0.00027 62 2S -0.00009 0.00112 0.00009 -0.00016 0.00133 63 6 H 1S -0.00007 -0.00008 0.00005 0.00002 -0.00028 64 2S 0.00070 -0.00088 0.00009 0.00017 0.00134 65 7 H 1S -0.00016 0.00009 -0.00006 0.00001 -0.00004 66 2S 0.00159 0.00037 -0.00067 -0.00014 0.00004 67 8 H 1S -0.00005 -0.00017 -0.00006 -0.00001 -0.00004 68 2S 0.00142 0.00080 -0.00068 0.00012 0.00003 69 9 C 1S 0.37866 -0.06295 0.63226 -0.66270 0.00021 70 2S 0.01868 -0.00290 0.03187 -0.03421 -0.00019 71 2PX -0.00011 0.00021 -0.00013 0.00007 -0.00001 72 2PY -0.00004 0.00010 0.00001 0.00004 0.00004 73 2PZ -0.00003 -0.00005 0.00004 0.00000 -0.00012 74 3S -0.00050 -0.00431 -0.01102 0.02230 0.00061 75 3PX -0.00141 0.00179 0.00124 -0.00247 -0.00008 76 3PY -0.00022 0.00020 -0.00108 -0.00325 0.00008 77 3PZ 0.00144 -0.00216 -0.00074 0.00167 0.00048 78 4XX -0.00357 0.00053 -0.00566 0.00572 -0.00004 79 4YY -0.00369 0.00051 -0.00591 0.00557 -0.00006 80 4ZZ -0.00360 0.00058 -0.00561 0.00567 -0.00005 81 4XY 0.00019 -0.00007 -0.00004 0.00009 -0.00001 82 4XZ 0.00012 -0.00004 0.00002 -0.00006 -0.00006 83 4YZ -0.00013 0.00006 0.00004 -0.00006 0.00001 84 10 H 1S -0.00014 0.00007 -0.00001 -0.00036 0.00000 85 2S 0.00112 -0.00046 0.00174 -0.00184 0.00027 86 11 H 1S -0.00025 0.00024 -0.00002 -0.00035 -0.00006 87 2S 0.00102 -0.00015 0.00154 -0.00170 -0.00018 88 12 C 1S 0.23261 0.30457 0.60841 0.68501 0.00021 89 2S 0.01161 0.01487 0.03064 0.03533 -0.00019 90 2PX 0.00006 -0.00023 -0.00013 -0.00008 -0.00001 91 2PY -0.00004 0.00010 -0.00001 0.00004 -0.00004 92 2PZ -0.00005 0.00002 0.00004 0.00000 -0.00012 93 3S -0.00322 0.00281 -0.01026 -0.02267 0.00061 94 3PX 0.00017 -0.00228 0.00116 0.00251 -0.00008 95 3PY 0.00004 0.00031 0.00119 -0.00321 -0.00008 96 3PZ -0.00041 0.00256 -0.00069 -0.00169 0.00048 97 4XX -0.00224 -0.00283 -0.00545 -0.00592 -0.00004 98 4YY -0.00234 -0.00289 -0.00571 -0.00578 -0.00006 99 4ZZ -0.00222 -0.00288 -0.00540 -0.00587 -0.00005 100 4XY -0.00009 -0.00018 0.00003 0.00009 0.00001 101 4XZ 0.00006 0.00011 0.00001 0.00006 -0.00006 102 4YZ 0.00005 0.00014 -0.00004 -0.00006 -0.00001 103 13 H 1S -0.00002 -0.00034 -0.00003 0.00034 -0.00006 104 2S 0.00064 0.00080 0.00148 0.00176 -0.00018 105 14 H 1S -0.00006 -0.00015 -0.00002 0.00036 0.00000 106 2S 0.00050 0.00110 0.00167 0.00190 0.00027 107 15 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 108 2S 0.00014 0.00005 -0.00015 0.00000 -0.00020 109 2PX 0.00008 0.00003 -0.00006 0.00000 -0.00021 110 2PY 0.00003 -0.00008 0.00000 0.00006 0.00000 111 2PZ 0.00006 0.00002 0.00000 0.00000 -0.00015 112 3S -0.00072 -0.00028 0.00054 0.00001 0.00133 113 3PX -0.00061 -0.00024 0.00034 0.00000 0.00158 114 3PY -0.00008 0.00020 0.00000 -0.00017 0.00000 115 3PZ -0.00033 -0.00013 0.00009 0.00000 0.00006 116 4XX 0.00005 0.00002 -0.00004 0.00000 -0.00015 117 4YY 0.00003 0.00001 -0.00002 0.00000 0.00001 118 4ZZ 0.00005 0.00002 -0.00006 0.00000 -0.00003 119 4XY 0.00001 -0.00004 0.00000 0.00001 0.00000 120 4XZ 0.00002 0.00001 -0.00001 0.00000 -0.00009 121 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 122 16 C 1S -0.00003 -0.00029 0.00009 0.00010 0.00000 123 2S -0.00006 -0.00150 0.00026 0.00049 -0.00024 124 2PX -0.00002 -0.00008 -0.00009 -0.00006 -0.00007 125 2PY -0.00008 0.00008 0.00007 0.00002 -0.00015 126 2PZ 0.00000 -0.00001 0.00002 0.00007 -0.00017 127 3S -0.00098 0.00976 -0.00121 -0.00428 0.00067 128 3PX 0.00024 0.00129 0.00037 0.00164 -0.00026 129 3PY -0.00109 0.00107 0.00029 -0.00125 0.00035 130 3PZ -0.00062 0.00324 -0.00082 -0.00292 0.00080 131 4XX -0.00005 0.00000 -0.00006 -0.00009 -0.00014 132 4YY -0.00006 -0.00029 0.00002 -0.00001 -0.00014 133 4ZZ -0.00009 -0.00025 -0.00004 -0.00001 -0.00011 134 4XY -0.00006 -0.00001 -0.00001 0.00002 0.00004 135 4XZ 0.00006 0.00013 -0.00001 0.00003 -0.00002 136 4YZ -0.00005 0.00001 0.00008 0.00004 -0.00005 137 17 C 1S -0.00022 0.00019 0.00009 -0.00009 0.00000 138 2S -0.00106 0.00106 0.00027 -0.00048 -0.00025 139 2PX -0.00007 0.00005 -0.00009 0.00006 -0.00007 140 2PY 0.00000 0.00011 -0.00007 0.00002 0.00015 141 2PZ -0.00001 0.00001 0.00002 -0.00007 -0.00017 142 3S 0.00590 -0.00784 -0.00133 0.00424 0.00075 143 3PX 0.00106 -0.00079 0.00043 -0.00162 -0.00028 144 3PY 0.00007 0.00153 -0.00025 -0.00126 -0.00039 145 3PZ 0.00174 -0.00280 -0.00091 0.00289 0.00084 146 4XX -0.00004 -0.00003 -0.00007 0.00009 -0.00014 147 4YY -0.00024 0.00017 0.00002 0.00001 -0.00015 148 4ZZ -0.00023 0.00012 -0.00004 0.00001 -0.00011 149 4XY 0.00005 0.00004 0.00000 0.00002 -0.00004 150 4XZ 0.00013 -0.00005 0.00000 -0.00003 -0.00003 151 4YZ 0.00003 0.00004 -0.00009 0.00004 0.00005 152 18 H 1S 0.00010 0.00004 -0.00005 0.00000 -0.00033 153 2S 0.00034 0.00013 -0.00015 0.00000 0.00006 154 19 H 1S -0.00003 -0.00030 0.00003 -0.00014 0.00006 155 2S -0.00049 -0.00011 -0.00029 -0.00102 0.00038 156 20 H 1S -0.00022 0.00020 0.00003 0.00014 0.00006 157 2S -0.00044 -0.00025 -0.00032 0.00101 0.00040 158 21 H 1S -0.00004 -0.00001 0.00001 0.00000 0.00008 159 2S -0.00026 -0.00010 0.00011 0.00000 0.00064 160 22 O 1S -0.00002 0.00006 -0.00005 -0.00009 0.00006 161 2S -0.00011 0.00034 -0.00022 -0.00045 0.00033 162 2PX -0.00001 0.00002 -0.00001 -0.00003 -0.00002 163 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 164 2PZ -0.00003 -0.00001 0.00003 0.00002 -0.00003 165 3S 0.00066 -0.00243 0.00121 0.00289 -0.00197 166 3PX 0.00017 -0.00113 0.00045 0.00097 -0.00018 167 3PY 0.00022 -0.00034 0.00013 0.00039 -0.00073 168 3PZ 0.00014 0.00026 -0.00030 -0.00038 -0.00008 169 4XX -0.00003 0.00003 -0.00009 -0.00014 0.00019 170 4YY -0.00007 0.00016 -0.00012 -0.00026 0.00003 171 4ZZ -0.00004 0.00023 -0.00016 -0.00027 0.00019 172 4XY 0.00002 -0.00005 0.00004 0.00007 -0.00004 173 4XZ 0.00001 0.00003 -0.00004 -0.00003 0.00003 174 4YZ -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 175 23 O 1S 0.00003 -0.00006 -0.00005 0.00009 0.00006 176 2S 0.00015 -0.00033 -0.00024 0.00044 0.00033 177 2PX 0.00001 -0.00002 -0.00002 0.00003 -0.00002 178 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00004 179 2PZ -0.00003 -0.00001 0.00003 -0.00002 -0.00003 180 3S -0.00116 0.00224 0.00130 -0.00285 -0.00199 181 3PX -0.00064 0.00094 0.00048 -0.00096 -0.00019 182 3PY 0.00006 -0.00040 -0.00014 0.00039 0.00074 183 3PZ 0.00028 -0.00010 -0.00031 0.00038 -0.00007 184 4XX 0.00000 -0.00005 -0.00009 0.00013 0.00019 185 4YY 0.00006 -0.00017 -0.00013 0.00026 0.00003 186 4ZZ 0.00012 -0.00020 -0.00016 0.00026 0.00019 187 4XY 0.00002 -0.00005 -0.00004 0.00007 0.00004 188 4XZ 0.00002 -0.00002 -0.00004 0.00003 0.00003 189 4YZ 0.00003 -0.00001 0.00001 -0.00002 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 1 1 C 1S 0.70899 -0.00294 0.00164 -0.08871 0.03708 2 2S 0.03608 0.00415 -0.00296 0.16906 -0.07044 3 2PX -0.00003 -0.00144 0.00133 0.01606 -0.00614 4 2PY 0.00023 0.00029 0.00161 0.02716 -0.01547 5 2PZ -0.00036 -0.00254 0.00170 -0.04992 0.00427 6 3S -0.01768 0.00363 0.01366 0.10398 -0.05011 7 3PX -0.00065 -0.00197 0.00431 -0.00108 0.00091 8 3PY -0.00371 0.00017 0.00224 0.00088 -0.00414 9 3PZ 0.00321 -0.00007 -0.00851 -0.00060 0.00029 10 4XX -0.00648 0.00005 -0.00048 -0.00768 0.00306 11 4YY -0.00615 -0.00007 0.00037 0.00260 -0.00120 12 4ZZ -0.00637 -0.00005 -0.00004 0.00071 0.00150 13 4XY 0.00003 -0.00002 -0.00006 0.00028 -0.00039 14 4XZ -0.00014 0.00041 -0.00044 -0.00506 0.00238 15 4YZ 0.00012 0.00004 -0.00021 0.00003 0.00040 16 2 C 1S -0.69520 -0.00293 -0.00165 -0.08871 0.03704 17 2S -0.03539 0.00415 0.00296 0.16906 -0.07036 18 2PX 0.00003 -0.00144 -0.00133 0.01604 -0.00613 19 2PY 0.00023 -0.00029 0.00161 -0.02716 0.01552 20 2PZ 0.00036 -0.00253 -0.00170 -0.04992 0.00423 21 3S 0.01751 0.00359 -0.01367 0.10397 -0.05006 22 3PX 0.00065 -0.00197 -0.00431 -0.00108 0.00091 23 3PY -0.00372 -0.00016 0.00224 -0.00087 0.00416 24 3PZ -0.00319 -0.00006 0.00852 -0.00060 0.00030 25 4XX 0.00635 0.00005 0.00048 -0.00768 0.00306 26 4YY 0.00602 -0.00007 -0.00037 0.00260 -0.00120 27 4ZZ 0.00625 -0.00005 0.00004 0.00071 0.00150 28 4XY 0.00003 0.00002 -0.00006 -0.00028 0.00039 29 4XZ 0.00014 0.00041 0.00044 -0.00506 0.00238 30 4YZ 0.00012 -0.00004 -0.00021 -0.00003 -0.00040 31 3 C 1S 0.01112 -0.00369 -0.00443 -0.09083 0.01573 32 2S 0.00049 0.00495 0.00215 0.16809 -0.03158 33 2PX 0.00004 -0.00353 -0.00373 0.01250 -0.01488 34 2PY -0.00006 -0.00138 0.00038 -0.04686 0.01143 35 2PZ 0.00007 -0.00064 -0.00088 0.01569 -0.02440 36 3S -0.00378 0.00914 0.03131 0.13294 -0.01741 37 3PX 0.00005 0.00096 -0.00443 0.00266 -0.00133 38 3PY 0.00124 -0.00378 -0.01507 -0.01501 0.00020 39 3PZ -0.00116 -0.00259 0.00052 -0.00457 -0.00950 40 4XX -0.00009 0.00059 0.00059 -0.00464 0.00179 41 4YY 0.00001 -0.00029 -0.00085 0.00072 -0.00043 42 4ZZ 0.00014 -0.00018 -0.00066 -0.00111 -0.00034 43 4XY 0.00007 0.00016 0.00034 -0.00210 0.00114 44 4XZ -0.00007 0.00017 0.00015 -0.00562 0.00295 45 4YZ -0.00006 0.00008 -0.00008 -0.00242 0.00232 46 4 C 1S -0.01134 -0.00369 0.00443 -0.09083 0.01582 47 2S -0.00050 0.00495 -0.00215 0.16809 -0.03177 48 2PX -0.00004 -0.00353 0.00374 0.01252 -0.01489 49 2PY -0.00006 0.00138 0.00038 0.04687 -0.01144 50 2PZ -0.00007 -0.00064 0.00088 0.01572 -0.02441 51 3S 0.00383 0.00910 -0.03131 0.13293 -0.01757 52 3PX -0.00006 0.00097 0.00442 0.00266 -0.00133 53 3PY 0.00125 0.00376 -0.01506 0.01501 -0.00021 54 3PZ 0.00119 -0.00259 -0.00051 -0.00456 -0.00949 55 4XX 0.00010 0.00059 -0.00059 -0.00463 0.00179 56 4YY -0.00001 -0.00029 0.00085 0.00072 -0.00043 57 4ZZ -0.00015 -0.00018 0.00066 -0.00111 -0.00033 58 4XY 0.00007 -0.00016 0.00034 0.00211 -0.00114 59 4XZ 0.00007 0.00017 -0.00015 -0.00561 0.00296 60 4YZ -0.00006 -0.00008 -0.00008 0.00242 -0.00232 61 5 H 1S -0.00027 0.00064 -0.00046 0.03299 -0.01901 62 2S 0.00063 0.00020 0.00139 0.00062 -0.00501 63 6 H 1S 0.00026 0.00064 0.00046 0.03299 -0.01898 64 2S -0.00060 0.00020 -0.00139 0.00062 -0.00501 65 7 H 1S -0.00002 0.00121 0.00189 0.03653 -0.00412 66 2S -0.00007 0.00234 0.00498 0.00554 -0.00042 67 8 H 1S 0.00002 0.00121 -0.00189 0.03653 -0.00417 68 2S 0.00007 0.00234 -0.00498 0.00554 -0.00043 69 9 C 1S -0.00016 -0.00085 -0.00031 -0.08456 0.01850 70 2S 0.00020 0.00333 0.00361 0.15922 -0.03368 71 2PX -0.00003 -0.00156 -0.00103 -0.02863 -0.00381 72 2PY 0.00003 -0.00054 0.00066 -0.02142 0.00556 73 2PZ 0.00009 0.00008 -0.00029 0.02456 -0.01101 74 3S -0.00045 -0.00491 -0.01867 0.11170 -0.03623 75 3PX -0.00003 0.00450 0.01014 -0.00109 0.00071 76 3PY 0.00024 -0.00009 0.00685 -0.00452 -0.00009 77 3PZ -0.00046 -0.00050 -0.00078 0.00214 -0.00311 78 4XX 0.00004 0.00015 0.00007 -0.00066 0.00098 79 4YY 0.00005 0.00036 0.00005 0.00163 -0.00027 80 4ZZ 0.00005 0.00028 0.00026 -0.00070 0.00011 81 4XY 0.00000 0.00014 -0.00025 -0.00002 0.00013 82 4XZ 0.00004 0.00009 0.00021 -0.00268 0.00093 83 4YZ 0.00006 0.00006 0.00010 0.00012 0.00003 84 10 H 1S -0.00001 0.00104 0.00151 0.03861 -0.00538 85 2S -0.00028 -0.00006 -0.00019 0.00533 0.00196 86 11 H 1S 0.00008 0.00019 0.00012 0.03911 -0.01253 87 2S 0.00011 -0.00149 -0.00271 0.00370 -0.00262 88 12 C 1S 0.00016 -0.00085 0.00031 -0.08456 0.01856 89 2S -0.00020 0.00333 -0.00361 0.15922 -0.03381 90 2PX 0.00003 -0.00156 0.00103 -0.02866 -0.00376 91 2PY 0.00003 0.00053 0.00066 0.02143 -0.00551 92 2PZ -0.00010 0.00008 0.00029 0.02453 -0.01103 93 3S 0.00047 -0.00489 0.01869 0.11172 -0.03632 94 3PX 0.00002 0.00447 -0.01015 -0.00108 0.00070 95 3PY 0.00024 0.00010 0.00684 0.00453 0.00010 96 3PZ 0.00047 -0.00050 0.00077 0.00214 -0.00312 97 4XX -0.00004 0.00015 -0.00007 -0.00066 0.00097 98 4YY -0.00005 0.00036 -0.00005 0.00163 -0.00026 99 4ZZ -0.00005 0.00028 -0.00026 -0.00070 0.00011 100 4XY 0.00000 -0.00014 -0.00025 0.00002 -0.00013 101 4XZ -0.00004 0.00009 -0.00021 -0.00268 0.00094 102 4YZ 0.00006 -0.00006 0.00010 -0.00012 -0.00003 103 13 H 1S -0.00008 0.00019 -0.00012 0.03912 -0.01257 104 2S -0.00012 -0.00148 0.00272 0.00370 -0.00262 105 14 H 1S 0.00001 0.00104 -0.00151 0.03860 -0.00544 106 2S 0.00028 -0.00005 0.00018 0.00533 0.00193 107 15 C 1S 0.00000 -0.07988 0.00000 0.02196 0.11112 108 2S 0.00000 0.15525 0.00000 -0.04500 -0.23247 109 2PX 0.00000 0.06176 -0.00001 -0.00341 0.00632 110 2PY 0.00006 0.00002 0.11870 -0.00001 -0.00001 111 2PZ 0.00000 -0.05192 0.00004 0.00896 -0.00002 112 3S 0.00001 0.02989 0.00000 -0.02630 -0.16736 113 3PX 0.00002 -0.01000 0.00000 0.00120 0.00993 114 3PY -0.00001 0.00000 0.00758 0.00000 0.00000 115 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 116 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 117 4YY 0.00000 0.00682 0.00001 -0.00146 -0.00267 118 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 119 4XY 0.00001 0.00000 0.01747 0.00000 0.00000 120 4XZ 0.00000 -0.00829 0.00001 0.00053 -0.00389 121 4YZ 0.00004 0.00000 -0.01517 0.00000 0.00000 122 16 C 1S -0.00006 -0.05743 0.04431 -0.03169 -0.12313 123 2S -0.00052 0.10755 -0.08896 0.06282 0.24773 124 2PX 0.00001 -0.06130 0.06200 0.02211 -0.01257 125 2PY 0.00003 0.00918 0.04488 0.01630 0.06827 126 2PZ -0.00023 0.03820 -0.03869 0.00385 -0.01608 127 3S 0.00407 0.03822 0.01246 0.04072 0.18012 128 3PX -0.00116 0.00438 -0.02156 0.00501 0.00710 129 3PY 0.00210 -0.00009 0.02015 0.00293 0.00917 130 3PZ 0.00228 -0.00357 0.02659 0.00092 -0.00680 131 4XX -0.00012 0.00486 -0.00752 -0.00209 -0.00923 132 4YY -0.00011 -0.00086 0.00789 0.00163 0.00708 133 4ZZ -0.00015 -0.00250 -0.00020 -0.00119 -0.00869 134 4XY 0.00004 0.00223 -0.00624 -0.00032 -0.00028 135 4XZ -0.00006 -0.01023 0.01045 0.00113 -0.00429 136 4YZ 0.00004 -0.00061 0.00295 0.00116 0.00268 137 17 C 1S 0.00006 -0.05743 -0.04431 -0.03169 -0.12315 138 2S 0.00052 0.10755 0.08896 0.06283 0.24775 139 2PX -0.00001 -0.06129 -0.06200 0.02212 -0.01254 140 2PY 0.00003 -0.00922 0.04485 -0.01629 -0.06825 141 2PZ 0.00022 0.03820 0.03872 0.00384 -0.01611 142 3S -0.00405 0.03821 -0.01247 0.04073 0.18015 143 3PX 0.00115 0.00439 0.02156 0.00503 0.00712 144 3PY 0.00209 0.00009 0.02017 -0.00294 -0.00918 145 3PZ -0.00226 -0.00358 -0.02659 0.00091 -0.00681 146 4XX 0.00011 0.00486 0.00752 -0.00209 -0.00923 147 4YY 0.00011 -0.00086 -0.00789 0.00163 0.00708 148 4ZZ 0.00015 -0.00249 0.00021 -0.00119 -0.00869 149 4XY 0.00004 -0.00222 -0.00623 0.00032 0.00028 150 4XZ 0.00006 -0.01024 -0.01046 0.00113 -0.00429 151 4YZ 0.00004 0.00061 0.00294 -0.00116 -0.00267 152 18 H 1S 0.00000 0.02596 0.00000 -0.00897 -0.07149 153 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 154 19 H 1S 0.00012 0.01414 -0.01661 0.01901 0.07070 155 2S 0.00109 -0.00285 0.00872 0.00448 0.01233 156 20 H 1S -0.00012 0.01414 0.01661 0.01902 0.07071 157 2S -0.00108 -0.00285 -0.00872 0.00448 0.01233 158 21 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 159 2S 0.00001 0.00167 0.00000 -0.00222 -0.01578 160 22 O 1S -0.00001 -0.13133 0.15220 0.01324 0.01693 161 2S 0.00002 0.28361 -0.33343 -0.02970 -0.03934 162 2PX -0.00008 0.02314 -0.03144 0.02311 0.11900 163 2PY -0.00004 0.08286 -0.05774 -0.01070 -0.03226 164 2PZ -0.00006 -0.00797 0.01348 -0.01013 -0.09006 165 3S -0.00098 0.29343 -0.36296 -0.03455 -0.04633 166 3PX -0.00027 0.00976 -0.02497 0.01004 0.05463 167 3PY -0.00018 0.05276 -0.03708 -0.00573 -0.01500 168 3PZ 0.00034 -0.00257 0.01083 -0.00491 -0.04232 169 4XX -0.00012 -0.00076 -0.00101 0.00171 0.00425 170 4YY -0.00008 0.00683 0.00058 -0.00119 -0.00544 171 4ZZ -0.00006 -0.00564 0.00501 0.00069 0.00081 172 4XY -0.00002 0.00024 -0.00190 0.00235 0.01130 173 4XZ 0.00001 -0.00739 0.00789 -0.00013 -0.00348 174 4YZ 0.00004 0.00180 -0.00030 -0.00131 -0.00886 175 23 O 1S 0.00001 -0.13134 -0.15220 0.01324 0.01694 176 2S -0.00001 0.28361 0.33343 -0.02971 -0.03935 177 2PX 0.00008 0.02314 0.03144 0.02311 0.11901 178 2PY -0.00004 -0.08285 -0.05773 0.01071 0.03234 179 2PZ 0.00006 -0.00803 -0.01352 -0.01013 -0.09004 180 3S 0.00094 0.29345 0.36297 -0.03454 -0.04634 181 3PX 0.00027 0.00977 0.02497 0.01004 0.05464 182 3PY -0.00017 -0.05276 -0.03707 0.00573 0.01504 183 3PZ -0.00034 -0.00261 -0.01086 -0.00491 -0.04232 184 4XX 0.00012 -0.00076 0.00101 0.00171 0.00425 185 4YY 0.00008 0.00683 -0.00058 -0.00120 -0.00545 186 4ZZ 0.00006 -0.00564 -0.00501 0.00069 0.00082 187 4XY -0.00002 -0.00024 -0.00189 -0.00235 -0.01130 188 4XZ -0.00001 -0.00739 -0.00790 -0.00014 -0.00349 189 4YZ 0.00004 -0.00179 -0.00030 0.00131 0.00885 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 1 1 C 1S 0.10558 0.06160 0.01031 0.04823 -0.06797 2 2S -0.20472 -0.12312 -0.01941 -0.09708 0.13923 3 2PX 0.01062 -0.01775 -0.00486 -0.00427 -0.01027 4 2PY -0.04985 0.07452 -0.00360 0.06156 -0.08811 5 2PZ 0.00659 0.05552 -0.00776 0.01196 -0.01801 6 3S -0.15037 -0.07028 -0.02019 -0.07890 0.10262 7 3PX 0.00683 0.00371 -0.00246 0.00674 -0.01060 8 3PY -0.00507 0.02471 0.00035 0.01360 -0.03382 9 3PZ -0.00492 -0.00770 -0.00078 -0.00895 0.01495 10 4XX 0.00941 0.00360 0.00080 0.00265 -0.00419 11 4YY -0.00470 0.00602 -0.00045 0.00454 -0.00608 12 4ZZ 0.00313 -0.00503 0.00099 -0.00131 0.00267 13 4XY -0.00103 0.00111 -0.00051 -0.00034 0.00195 14 4XZ 0.00327 0.00521 0.00098 0.00349 -0.00319 15 4YZ 0.00165 -0.00482 -0.00013 0.00011 0.00027 16 2 C 1S 0.10549 -0.06179 0.01038 -0.04824 0.06795 17 2S -0.20454 0.12350 -0.01954 0.09709 -0.13919 18 2PX 0.01066 0.01773 -0.00486 0.00429 0.01022 19 2PY 0.04995 0.07444 0.00351 0.06155 -0.08813 20 2PZ 0.00651 -0.05552 -0.00773 -0.01194 0.01802 21 3S -0.15026 0.07056 -0.02029 0.07890 -0.10258 22 3PX 0.00682 -0.00372 -0.00244 -0.00673 0.01057 23 3PY 0.00509 0.02470 -0.00037 0.01360 -0.03382 24 3PZ -0.00491 0.00771 -0.00079 0.00896 -0.01495 25 4XX 0.00941 -0.00362 0.00080 -0.00266 0.00419 26 4YY -0.00471 -0.00601 -0.00045 -0.00454 0.00608 27 4ZZ 0.00314 0.00502 0.00098 0.00131 -0.00267 28 4XY 0.00103 0.00111 0.00051 -0.00034 0.00195 29 4XZ 0.00326 -0.00521 0.00099 -0.00349 0.00319 30 4YZ -0.00166 -0.00482 0.00013 0.00011 0.00027 31 3 C 1S 0.01096 -0.12391 -0.00152 -0.02186 0.01567 32 2S -0.02068 0.23968 0.00195 0.04637 -0.03172 33 2PX 0.06236 0.01533 -0.01291 -0.01082 0.10247 34 2PY 0.01193 -0.00632 -0.00307 -0.00904 0.00173 35 2PZ -0.08718 0.01709 -0.01473 0.08070 -0.11933 36 3S -0.02201 0.20594 0.00959 0.03966 -0.03919 37 3PX 0.00925 0.00466 0.00045 -0.00242 0.02570 38 3PY 0.00873 -0.00102 -0.00441 0.00063 0.00182 39 3PZ -0.01460 -0.00513 -0.00540 0.03027 -0.02563 40 4XX 0.00529 -0.00573 -0.00118 -0.00420 0.00584 41 4YY -0.00060 -0.00086 0.00025 0.00047 -0.00066 42 4ZZ -0.00216 -0.00183 0.00006 0.00126 -0.00270 43 4XY -0.00503 -0.00278 0.00153 0.00078 -0.00342 44 4XZ -0.00190 -0.00629 0.00127 -0.00258 -0.00356 45 4YZ 0.00747 -0.00263 0.00131 -0.00314 0.00504 46 4 C 1S 0.01115 0.12387 -0.00156 0.02188 -0.01568 47 2S -0.02105 -0.23962 0.00203 -0.04640 0.03173 48 2PX 0.06235 -0.01544 -0.01296 0.01085 -0.10254 49 2PY -0.01194 -0.00630 0.00307 -0.00901 0.00172 50 2PZ -0.08717 -0.01696 -0.01463 -0.08068 0.11927 51 3S -0.02231 -0.20588 0.00970 -0.03968 0.03920 52 3PX 0.00924 -0.00468 0.00046 0.00244 -0.02571 53 3PY -0.00871 -0.00101 0.00441 0.00064 0.00181 54 3PZ -0.01459 0.00515 -0.00537 -0.03026 0.02563 55 4XX 0.00530 0.00571 -0.00119 0.00420 -0.00584 56 4YY -0.00060 0.00087 0.00025 -0.00047 0.00066 57 4ZZ -0.00216 0.00184 0.00006 -0.00126 0.00270 58 4XY 0.00503 -0.00280 -0.00153 0.00077 -0.00342 59 4XZ -0.00189 0.00629 0.00127 0.00258 0.00355 60 4YZ -0.00747 -0.00263 -0.00131 -0.00314 0.00504 61 5 H 1S -0.05944 -0.03571 -0.00809 -0.04630 0.06835 62 2S -0.01145 -0.00165 -0.00218 -0.01676 0.02105 63 6 H 1S -0.05939 0.03583 -0.00815 0.04630 -0.06833 64 2S -0.01145 0.00168 -0.00220 0.01676 -0.02104 65 7 H 1S -0.00337 0.07741 0.00099 0.00899 -0.01359 66 2S -0.00310 0.01773 -0.00198 0.00002 -0.00604 67 8 H 1S -0.00349 -0.07740 0.00102 -0.00900 0.01361 68 2S -0.00313 -0.01772 -0.00197 -0.00002 0.00605 69 9 C 1S -0.11113 -0.06724 0.01407 0.02053 -0.09669 70 2S 0.21376 0.13030 -0.02729 -0.04291 0.19511 71 2PX 0.01409 -0.03466 -0.02025 0.00104 0.01588 72 2PY -0.04111 0.06604 0.00625 -0.02142 0.09909 73 2PZ -0.01699 0.02930 -0.00557 0.01892 -0.01443 74 3S 0.18824 0.10638 -0.03253 -0.03206 0.19524 75 3PX 0.00266 -0.00148 -0.00844 -0.00197 0.00845 76 3PY -0.00643 0.01461 -0.00033 -0.00738 0.04106 77 3PZ -0.00655 0.00422 -0.00397 0.00843 -0.01206 78 4XX -0.00341 0.00307 0.00112 -0.00029 0.00159 79 4YY 0.00371 -0.00774 -0.00072 0.00242 -0.01101 80 4ZZ -0.00247 0.00273 -0.00004 -0.00013 0.00307 81 4XY 0.00109 -0.00285 -0.00008 -0.00008 0.00198 82 4XZ 0.00290 -0.00353 -0.00016 -0.00192 0.00318 83 4YZ -0.00099 0.00235 0.00004 0.00166 -0.00178 84 10 H 1S 0.07055 0.04255 -0.00504 -0.02931 0.09346 85 2S 0.01620 0.01031 0.00165 -0.01498 0.03361 86 11 H 1S 0.06646 0.04247 -0.01690 -0.01526 0.09013 87 2S 0.01591 0.00792 -0.00462 -0.00609 0.03391 88 12 C 1S -0.11101 0.06741 0.01412 -0.02054 0.09670 89 2S 0.21354 -0.13062 -0.02739 0.04294 -0.19511 90 2PX 0.01413 0.03464 -0.02024 -0.00099 -0.01596 91 2PY 0.04122 0.06597 -0.00621 -0.02138 0.09907 92 2PZ -0.01707 -0.02928 -0.00554 -0.01890 0.01432 93 3S 0.18803 -0.10665 -0.03265 0.03208 -0.19523 94 3PX 0.00267 0.00147 -0.00842 0.00199 -0.00849 95 3PY 0.00644 0.01460 0.00035 -0.00736 0.04105 96 3PZ -0.00657 -0.00422 -0.00398 -0.00842 0.01200 97 4XX -0.00342 -0.00307 0.00112 0.00028 -0.00158 98 4YY 0.00372 0.00773 -0.00071 -0.00241 0.01101 99 4ZZ -0.00247 -0.00272 -0.00004 0.00013 -0.00307 100 4XY -0.00110 -0.00286 0.00008 -0.00008 0.00197 101 4XZ 0.00290 0.00353 -0.00017 0.00192 -0.00318 102 4YZ 0.00099 0.00233 -0.00004 0.00167 -0.00180 103 13 H 1S 0.06637 -0.04256 -0.01693 0.01526 -0.09012 104 2S 0.01589 -0.00794 -0.00463 0.00609 -0.03390 105 14 H 1S 0.07048 -0.04266 -0.00512 0.02929 -0.09346 106 2S 0.01618 -0.01034 0.00160 0.01498 -0.03362 107 15 C 1S -0.01308 -0.00005 -0.12950 -0.00002 0.00004 108 2S 0.02699 0.00010 0.27383 0.00005 -0.00008 109 2PX -0.00469 0.00000 -0.06928 -0.00002 0.00002 110 2PY -0.00002 -0.02459 -0.00002 0.17900 0.08463 111 2PZ -0.00582 0.00000 0.05819 0.00007 0.00002 112 3S 0.02157 0.00008 0.25665 0.00005 -0.00007 113 3PX -0.00237 0.00000 -0.02511 -0.00001 0.00001 114 3PY 0.00000 -0.00365 -0.00001 0.04775 0.02282 115 3PZ -0.00030 0.00000 0.02433 0.00002 0.00000 116 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 117 4YY 0.00044 0.00000 -0.01351 0.00001 0.00001 118 4ZZ -0.00045 0.00000 0.00235 -0.00001 0.00000 119 4XY 0.00000 -0.00195 0.00000 0.01223 0.00528 120 4XZ -0.00006 0.00000 0.00742 0.00001 0.00000 121 4YZ 0.00000 0.00245 -0.00001 -0.01122 -0.00582 122 16 C 1S 0.00787 0.01812 -0.06630 -0.09273 -0.03782 123 2S -0.01549 -0.03209 0.13479 0.19123 0.07538 124 2PX 0.00460 -0.01889 0.09371 -0.01221 -0.00843 125 2PY -0.00591 0.02241 0.14825 -0.12997 -0.05229 126 2PZ -0.00980 -0.00171 -0.06796 -0.03340 -0.00088 127 3S -0.01422 -0.05263 0.12274 0.18545 0.09413 128 3PX 0.00314 -0.00483 0.02769 0.01285 -0.00878 129 3PY -0.00037 -0.00636 0.02746 -0.02763 -0.00640 130 3PZ -0.00366 -0.01074 -0.01665 -0.01606 0.00817 131 4XX 0.00173 0.00071 -0.01365 -0.00237 -0.00166 132 4YY -0.00034 0.00131 0.00686 -0.00489 -0.00206 133 4ZZ -0.00055 0.00018 -0.00460 -0.00201 0.00029 134 4XY -0.00026 0.00183 -0.00814 0.00165 0.00135 135 4XZ -0.00015 -0.00090 0.00554 -0.00671 -0.00252 136 4YZ -0.00008 -0.00053 0.00646 0.00632 0.00120 137 17 C 1S 0.00784 -0.01803 -0.06630 0.09269 0.03788 138 2S -0.01544 0.03192 0.13480 -0.19116 -0.07552 139 2PX 0.00463 0.01892 0.09373 0.01226 0.00842 140 2PY 0.00595 0.02245 -0.14819 -0.13004 -0.05213 141 2PZ -0.00979 0.00174 -0.06807 0.03329 0.00089 142 3S -0.01413 0.05251 0.12275 -0.18539 -0.09425 143 3PX 0.00316 0.00483 0.02771 -0.01284 0.00879 144 3PY 0.00036 -0.00636 -0.02744 -0.02765 -0.00636 145 3PZ -0.00365 0.01074 -0.01668 0.01604 -0.00816 146 4XX 0.00173 -0.00071 -0.01365 0.00237 0.00167 147 4YY -0.00035 -0.00132 0.00687 0.00489 0.00205 148 4ZZ -0.00056 -0.00017 -0.00461 0.00201 -0.00028 149 4XY 0.00026 0.00183 0.00813 0.00165 0.00134 150 4XZ -0.00015 0.00090 0.00554 0.00671 0.00252 151 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00120 152 18 H 1S 0.00415 0.00003 0.11929 0.00002 -0.00003 153 2S -0.00163 0.00001 0.03569 0.00001 0.00000 154 19 H 1S 0.00053 -0.02210 0.04586 0.12544 0.04332 155 2S 0.00315 -0.01248 0.01229 0.05474 0.01742 156 20 H 1S 0.00057 0.02206 0.04588 -0.12542 -0.04333 157 2S 0.00316 0.01247 0.01229 -0.05473 -0.01741 158 21 H 1S 0.01046 0.00003 0.12088 0.00002 -0.00004 159 2S 0.00246 0.00001 0.03935 0.00001 -0.00001 160 22 O 1S -0.00351 -0.01161 0.07012 0.02671 0.01410 161 2S 0.00732 0.02483 -0.16308 -0.06200 -0.03038 162 2PX -0.01768 -0.02082 -0.08186 0.16455 0.08248 163 2PY 0.00470 0.00890 0.08441 -0.04585 -0.02258 164 2PZ 0.00460 0.00728 0.06415 -0.13013 -0.05181 165 3S 0.01260 0.03961 -0.21687 -0.08264 -0.05527 166 3PX -0.00718 -0.00636 -0.03377 0.07828 0.03591 167 3PY 0.00314 0.00633 0.04632 -0.02002 -0.01264 168 3PZ 0.00075 0.00310 0.02672 -0.06360 -0.02140 169 4XX -0.00090 -0.00178 -0.00005 0.00573 0.00337 170 4YY 0.00045 -0.00016 0.00991 -0.00312 -0.00074 171 4ZZ -0.00048 -0.00122 0.00072 0.00228 0.00164 172 4XY -0.00150 -0.00063 -0.00257 0.00660 0.00300 173 4XZ -0.00034 0.00008 -0.00063 -0.00469 -0.00110 174 4YZ 0.00049 0.00044 0.00299 -0.00547 -0.00214 175 23 O 1S -0.00349 0.01161 0.07012 -0.02668 -0.01415 176 2S 0.00728 -0.02483 -0.16308 0.06194 0.03050 177 2PX -0.01765 0.02072 -0.08185 -0.16456 -0.08244 178 2PY -0.00469 0.00888 -0.08446 -0.04599 -0.02253 179 2PZ 0.00459 -0.00719 0.06409 0.13012 0.05179 180 3S 0.01255 -0.03960 -0.21685 0.08254 0.05546 181 3PX -0.00717 0.00632 -0.03376 -0.07828 -0.03589 182 3PY -0.00313 0.00632 -0.04634 -0.02009 -0.01261 183 3PZ 0.00074 -0.00306 0.02669 0.06359 0.02140 184 4XX -0.00090 0.00178 -0.00005 -0.00573 -0.00337 185 4YY 0.00045 0.00016 0.00991 0.00313 0.00073 186 4ZZ -0.00048 0.00122 0.00072 -0.00229 -0.00165 187 4XY 0.00149 -0.00062 0.00257 0.00660 0.00300 188 4XZ -0.00034 -0.00008 -0.00063 0.00469 0.00110 189 4YZ -0.00049 0.00043 -0.00298 -0.00546 -0.00214 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 1 1 C 1S 0.05798 -0.01552 0.00276 0.00829 0.06579 2 2S -0.11658 0.03211 -0.00943 -0.01916 -0.13527 3 2PX 0.04263 -0.03774 -0.08454 0.03666 0.03241 4 2PY -0.12819 0.00394 -0.06791 0.10163 0.07800 5 2PZ -0.11156 0.08339 0.09291 -0.11880 -0.07787 6 3S -0.10281 0.03797 0.01264 -0.02417 -0.13954 7 3PX 0.01500 -0.00979 -0.03362 0.00620 0.01809 8 3PY -0.02924 -0.00215 -0.01818 0.03163 0.02318 9 3PZ -0.03502 0.02527 0.02069 -0.04227 -0.04096 10 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00193 11 4YY -0.00373 0.00210 0.00037 -0.00248 0.00851 12 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00106 13 4XY -0.00238 0.00095 -0.00052 -0.00023 -0.00446 14 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00544 15 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 16 2 C 1S 0.05797 -0.01555 0.00272 0.00826 -0.06580 17 2S -0.11656 0.03217 -0.00934 -0.01910 0.13532 18 2PX 0.04264 -0.03775 -0.08451 0.03662 -0.03245 19 2PY 0.12821 -0.00390 0.06798 -0.10160 0.07787 20 2PZ -0.11155 0.08341 0.09293 -0.11882 0.07785 21 3S -0.10277 0.03805 0.01267 -0.02410 0.13955 22 3PX 0.01500 -0.00980 -0.03362 0.00618 -0.01812 23 3PY 0.02924 0.00215 0.01822 -0.03163 0.02315 24 3PZ -0.03503 0.02528 0.02073 -0.04228 0.04096 25 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00195 26 4YY -0.00373 0.00209 0.00036 -0.00249 -0.00851 27 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 28 4XY 0.00237 -0.00095 0.00052 0.00023 -0.00445 29 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 30 4YZ -0.00628 0.00033 -0.00072 0.00208 0.01038 31 3 C 1S -0.10084 0.01479 0.00149 0.01449 0.05957 32 2S 0.20307 -0.03037 0.00003 -0.03196 -0.12314 33 2PX -0.00695 -0.01883 -0.04346 -0.00766 0.01696 34 2PY 0.07470 0.05315 0.11725 -0.15966 -0.11554 35 2PZ -0.01074 -0.02550 -0.03133 -0.01354 0.08132 36 3S 0.19215 -0.03259 -0.01026 -0.03563 -0.13623 37 3PX -0.00494 -0.01290 -0.01390 -0.00789 0.00490 38 3PY 0.03145 0.02553 0.05354 -0.06695 -0.04924 39 3PZ -0.01441 -0.01071 -0.00861 -0.00704 0.04448 40 4XX -0.00774 0.00093 0.00263 0.00157 0.00704 41 4YY 0.00375 -0.00044 0.00159 -0.00183 -0.01072 42 4ZZ -0.00788 0.00349 0.00127 -0.00033 0.01049 43 4XY -0.00199 -0.00023 0.00135 0.00079 0.00222 44 4XZ 0.00064 0.00133 -0.00071 0.00196 -0.00449 45 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00051 46 4 C 1S -0.10084 0.01477 0.00147 0.01448 -0.05959 47 2S 0.20307 -0.03032 0.00008 -0.03194 0.12317 48 2PX -0.00695 -0.01878 -0.04347 -0.00760 -0.01713 49 2PY -0.07470 -0.05317 -0.11732 0.15961 -0.11546 50 2PZ -0.01078 -0.02557 -0.03146 -0.01355 -0.08154 51 3S 0.19215 -0.03253 -0.01023 -0.03561 0.13630 52 3PX -0.00494 -0.01288 -0.01390 -0.00787 -0.00496 53 3PY -0.03144 -0.02553 -0.05358 0.06694 -0.04917 54 3PZ -0.01442 -0.01073 -0.00866 -0.00704 -0.04456 55 4XX -0.00773 0.00093 0.00263 0.00157 -0.00707 56 4YY 0.00375 -0.00044 0.00160 -0.00182 0.01073 57 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 58 4XY 0.00200 0.00023 -0.00135 -0.00080 0.00222 59 4XZ 0.00064 0.00133 -0.00071 0.00196 0.00448 60 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00051 61 5 H 1S -0.06372 0.05185 0.06971 -0.08867 -0.12723 62 2S -0.02604 0.03153 0.05309 -0.05637 -0.07667 63 6 H 1S -0.06370 0.05189 0.06976 -0.08864 0.12721 64 2S -0.02603 0.03155 0.05310 -0.05635 0.07663 65 7 H 1S 0.11535 0.01763 0.06362 -0.09379 -0.12919 66 2S 0.04954 0.01342 0.03822 -0.05358 -0.07944 67 8 H 1S 0.11535 0.01767 0.06369 -0.09375 0.12920 68 2S 0.04954 0.01345 0.03827 -0.05354 0.07945 69 9 C 1S 0.04078 -0.00132 -0.00371 0.00094 -0.04752 70 2S -0.08217 0.00164 0.00771 -0.00123 0.09587 71 2PX -0.08679 0.01021 0.03341 -0.07374 0.09864 72 2PY 0.08147 0.01670 0.04446 -0.08226 0.03681 73 2PZ 0.06086 -0.06235 -0.08604 0.03157 -0.04241 74 3S -0.08331 0.00636 0.01513 -0.00529 0.13168 75 3PX -0.02814 -0.00113 0.01189 -0.02915 0.04110 76 3PY 0.02396 0.00559 0.01902 -0.03289 0.01687 77 3PZ 0.02051 -0.01965 -0.03446 0.01357 -0.01857 78 4XX 0.00419 -0.00094 -0.00010 -0.00092 0.00007 79 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 80 4ZZ 0.00096 0.00153 0.00223 -0.00220 0.00398 81 4XY -0.00385 -0.00090 -0.00169 0.00253 0.00888 82 4XZ -0.00645 0.00253 0.00335 -0.00360 0.00538 83 4YZ 0.00309 -0.00006 0.00064 -0.00211 -0.00430 84 10 H 1S -0.04237 0.03728 0.05306 -0.02908 0.06887 85 2S -0.01980 0.03030 0.03421 -0.01945 0.03790 86 11 H 1S -0.04409 -0.00258 0.01115 -0.04435 0.08885 87 2S -0.02028 0.00024 0.00758 -0.03149 0.05312 88 12 C 1S 0.04077 -0.00133 -0.00371 0.00095 0.04752 89 2S -0.08214 0.00168 0.00771 -0.00125 -0.09587 90 2PX -0.08680 0.01023 0.03342 -0.07376 -0.09927 91 2PY -0.08149 -0.01677 -0.04452 0.08224 0.03690 92 2PZ 0.06084 -0.06232 -0.08605 0.03156 0.04167 93 3S -0.08330 0.00641 0.01511 -0.00532 -0.13169 94 3PX -0.02813 -0.00112 0.01187 -0.02914 -0.04137 95 3PY -0.02397 -0.00562 -0.01904 0.03287 0.01691 96 3PZ 0.02051 -0.01966 -0.03449 0.01359 0.01824 97 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00008 98 4YY -0.00234 0.00000 0.00068 -0.00016 0.00788 99 4ZZ 0.00095 0.00153 0.00224 -0.00222 -0.00398 100 4XY 0.00386 0.00090 0.00170 -0.00254 0.00887 101 4XZ -0.00644 0.00252 0.00334 -0.00360 -0.00539 102 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 103 13 H 1S -0.04406 -0.00259 0.01106 -0.04429 -0.08924 104 2S -0.02028 0.00024 0.00754 -0.03146 -0.05340 105 14 H 1S -0.04237 0.03728 0.05311 -0.02918 -0.06860 106 2S -0.01979 0.03027 0.03424 -0.01951 -0.03770 107 15 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00003 108 2S 0.00688 0.03056 0.00819 0.00535 -0.00006 109 2PX -0.01751 -0.17233 0.18737 0.05810 0.00002 110 2PY 0.00001 -0.00004 -0.00008 -0.00011 -0.09389 111 2PZ 0.00907 0.06481 0.23447 0.22772 -0.00037 112 3S 0.00801 0.04200 0.00934 0.01713 -0.00007 113 3PX -0.00771 -0.06176 0.07729 0.02623 0.00001 114 3PY 0.00000 -0.00001 -0.00003 -0.00004 -0.03690 115 3PZ 0.00497 0.01473 0.09334 0.09504 -0.00014 116 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 117 4YY 0.00124 -0.00233 -0.00261 -0.00088 0.00002 118 4ZZ -0.00087 0.00140 0.00632 0.00483 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00378 120 4XZ 0.00201 0.01309 -0.00081 0.00637 -0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 122 16 C 1S 0.01424 -0.00751 -0.00057 0.00062 -0.00017 123 2S -0.03226 0.01494 0.00055 -0.00255 -0.00246 124 2PX 0.03176 0.06648 0.01489 0.06690 0.07023 125 2PY -0.06714 -0.21348 0.00506 -0.09023 -0.00491 126 2PZ 0.01054 -0.13993 0.08133 0.02593 -0.03210 127 3S -0.01594 0.03243 0.00184 0.00830 0.00573 128 3PX 0.00835 0.01847 0.01651 0.02943 0.02372 129 3PY -0.02032 -0.06539 -0.00049 -0.02694 -0.00674 130 3PZ 0.00769 -0.04779 0.03632 0.01620 -0.00012 131 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00269 132 4YY -0.00129 0.00173 -0.00025 -0.00056 0.00206 133 4ZZ 0.00221 0.00367 0.00424 0.00577 0.00114 134 4XY 0.00077 0.00427 -0.00020 0.00601 -0.00765 135 4XZ 0.00176 0.00082 -0.00353 -0.00041 0.00402 136 4YZ -0.00105 0.00032 -0.00054 0.00056 0.00347 137 17 C 1S 0.01425 -0.00752 -0.00058 0.00062 0.00024 138 2S -0.03228 0.01495 0.00056 -0.00255 0.00231 139 2PX 0.03176 0.06644 0.01488 0.06685 -0.07008 140 2PY 0.06713 0.21357 -0.00510 0.09023 -0.00511 141 2PZ 0.01058 -0.13981 0.08133 0.02601 0.03221 142 3S -0.01598 0.03246 0.00186 0.00830 -0.00589 143 3PX 0.00835 0.01847 0.01653 0.02941 -0.02364 144 3PY 0.02032 0.06542 0.00046 0.02694 -0.00683 145 3PZ 0.00770 -0.04777 0.03631 0.01622 0.00016 146 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00271 147 4YY -0.00129 0.00173 -0.00025 -0.00057 -0.00207 148 4ZZ 0.00221 0.00367 0.00424 0.00577 -0.00114 149 4XY -0.00077 -0.00427 0.00020 -0.00602 -0.00764 150 4XZ 0.00176 0.00082 -0.00353 -0.00041 -0.00402 151 4YZ 0.00104 -0.00032 0.00054 -0.00056 0.00346 152 18 H 1S 0.00218 0.03450 0.13882 0.12173 -0.00022 153 2S -0.00302 0.03206 0.08836 0.07175 -0.00015 154 19 H 1S 0.01069 0.13663 -0.02288 0.02964 0.03257 155 2S 0.00681 0.08716 -0.01006 0.01981 0.02621 156 20 H 1S 0.01068 0.13664 -0.02287 0.02961 -0.03269 157 2S 0.00681 0.08715 -0.01007 0.01979 -0.02626 158 21 H 1S 0.00833 0.08404 -0.12206 -0.06048 0.00001 159 2S 0.00400 0.05242 -0.07693 -0.03503 0.00001 160 22 O 1S -0.00909 -0.02370 0.00788 -0.01537 0.00294 161 2S 0.02234 0.05359 -0.01824 0.03493 -0.00587 162 2PX -0.00496 -0.03446 0.12099 0.07571 -0.08985 163 2PY -0.03240 -0.16774 0.00883 -0.10480 0.01379 164 2PZ 0.01344 -0.03773 0.12120 0.08964 0.07407 165 3S 0.02507 0.08001 -0.02702 0.05574 -0.01800 166 3PX -0.00597 -0.02331 0.06984 0.04060 -0.04843 167 3PY -0.01913 -0.09919 0.00619 -0.06274 0.00509 168 3PZ 0.00839 -0.01776 0.07188 0.05363 0.03807 169 4XX 0.00179 0.00588 0.00008 0.00377 -0.00003 170 4YY -0.00224 -0.01439 0.00050 -0.00899 0.00144 171 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 172 4XY -0.00266 -0.01005 0.00846 0.00177 -0.00392 173 4XZ 0.00017 -0.00430 0.00159 -0.00085 0.00043 174 4YZ 0.00191 0.00203 0.00855 0.00891 0.00299 175 23 O 1S -0.00910 -0.02370 0.00788 -0.01537 -0.00296 176 2S 0.02235 0.05359 -0.01824 0.03493 0.00592 177 2PX -0.00501 -0.03447 0.12102 0.07577 0.08954 178 2PY 0.03238 0.16777 -0.00890 0.10476 0.01367 179 2PZ 0.01348 -0.03763 0.12117 0.08967 -0.07402 180 3S 0.02509 0.08002 -0.02700 0.05575 0.01812 181 3PX -0.00599 -0.02331 0.06986 0.04063 0.04828 182 3PY 0.01912 0.09920 -0.00623 0.06272 0.00502 183 3PZ 0.00841 -0.01770 0.07186 0.05365 -0.03807 184 4XX 0.00178 0.00587 0.00009 0.00377 0.00002 185 4YY -0.00224 -0.01439 0.00051 -0.00898 -0.00143 186 4ZZ 0.00080 0.00654 0.00040 0.00319 -0.00047 187 4XY 0.00266 0.01005 -0.00846 -0.00178 -0.00391 188 4XZ 0.00017 -0.00429 0.00159 -0.00085 -0.00042 189 4YZ -0.00191 -0.00205 -0.00855 -0.00892 0.00300 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39915 1 1 C 1S 0.00357 0.02462 0.00017 -0.00463 -0.00842 2 2S -0.00919 -0.05100 -0.00168 0.00876 0.02269 3 2PX 0.03962 0.03575 0.02043 0.01743 0.09663 4 2PY -0.05628 0.03075 0.03464 -0.17676 0.01482 5 2PZ -0.01235 -0.05810 0.07091 -0.16054 -0.17375 6 3S -0.00586 -0.07288 0.00348 0.01650 0.03056 7 3PX 0.01877 0.00456 0.01336 0.00172 0.02879 8 3PY -0.01491 0.01739 0.01335 -0.06448 0.03416 9 3PZ -0.00474 -0.00741 0.02521 -0.06294 -0.02993 10 4XX 0.00235 0.00114 0.00161 -0.00237 0.00042 11 4YY -0.00098 0.00238 0.00053 -0.00271 -0.00839 12 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00302 13 4XY 0.00018 -0.00362 0.00084 -0.00053 -0.00672 14 4XZ -0.00185 0.00209 -0.00280 0.00193 -0.00158 15 4YZ 0.00152 0.00592 -0.00014 0.00163 0.01002 16 2 C 1S 0.00344 -0.02462 0.00013 -0.00462 0.00840 17 2S -0.00893 0.05099 -0.00161 0.00876 -0.02264 18 2PX 0.03959 -0.03557 0.02031 0.01756 -0.09648 19 2PY 0.05643 0.03082 -0.03460 0.17675 0.01494 20 2PZ -0.01213 0.05808 0.07112 -0.16067 0.17344 21 3S -0.00558 0.07288 0.00361 0.01649 -0.03049 22 3PX 0.01873 -0.00448 0.01333 0.00176 -0.02874 23 3PY 0.01493 0.01740 -0.01334 0.06447 0.03422 24 3PZ -0.00462 0.00740 0.02524 -0.06296 0.02982 25 4XX 0.00234 -0.00114 0.00161 -0.00236 -0.00042 26 4YY -0.00100 -0.00238 0.00054 -0.00271 0.00839 27 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 28 4XY -0.00019 -0.00362 -0.00085 0.00053 -0.00672 29 4XZ -0.00187 -0.00210 -0.00280 0.00192 0.00159 30 4YZ -0.00150 0.00592 0.00016 -0.00164 0.01002 31 3 C 1S 0.00151 0.02773 0.00136 0.00249 0.02561 32 2S -0.00085 -0.05676 -0.00189 -0.00398 -0.06155 33 2PX 0.03675 -0.03198 0.08587 -0.15848 -0.06351 34 2PY 0.01708 -0.02661 0.00843 -0.01869 0.27224 35 2PZ 0.08439 -0.00711 -0.04127 0.20385 -0.07369 36 3S -0.01233 -0.08796 -0.00884 -0.01957 -0.08031 37 3PX 0.01722 -0.01038 0.03182 -0.05691 -0.02260 38 3PY 0.01475 0.00015 0.01124 0.00157 0.07582 39 3PZ 0.03535 -0.01832 -0.01020 0.06743 -0.03254 40 4XX 0.00485 0.00073 0.00147 -0.00308 -0.00229 41 4YY -0.00156 -0.00362 -0.00052 -0.00210 0.01246 42 4ZZ -0.00329 0.00674 -0.00118 0.00467 -0.00252 43 4XY -0.00220 0.00125 -0.00281 0.00436 -0.00025 44 4XZ 0.00176 0.00084 0.00120 0.00173 0.00052 45 4YZ -0.00279 0.00098 0.00068 -0.00339 0.00213 46 4 C 1S 0.00139 -0.02772 0.00131 0.00251 -0.02560 47 2S -0.00060 0.05675 -0.00178 -0.00403 0.06153 48 2PX 0.03647 0.03211 0.08591 -0.15861 0.06333 49 2PY -0.01733 -0.02663 -0.00830 0.01849 0.27223 50 2PZ 0.08423 0.00732 -0.04117 0.20371 0.07408 51 3S -0.01207 0.08790 -0.00863 -0.01962 0.08026 52 3PX 0.01712 0.01043 0.03185 -0.05697 0.02254 53 3PY -0.01489 0.00012 -0.01118 -0.00161 0.07579 54 3PZ 0.03519 0.01841 -0.01018 0.06738 0.03267 55 4XX 0.00482 -0.00072 0.00147 -0.00309 0.00228 56 4YY -0.00153 0.00361 -0.00053 -0.00209 -0.01246 57 4ZZ -0.00331 -0.00675 -0.00119 0.00468 0.00254 58 4XY 0.00220 0.00126 0.00282 -0.00436 -0.00027 59 4XZ 0.00179 -0.00083 0.00121 0.00173 -0.00052 60 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 61 5 H 1S -0.00184 -0.07067 0.01664 -0.02070 -0.10568 62 2S 0.00271 -0.05494 0.01627 -0.01920 -0.10282 63 6 H 1S -0.00156 0.07063 0.01682 -0.02082 0.10555 64 2S 0.00288 0.05492 0.01644 -0.01930 0.10270 65 7 H 1S 0.00073 -0.03961 -0.00068 -0.01342 0.15344 66 2S 0.00018 -0.02768 -0.00350 -0.01285 0.15449 67 8 H 1S 0.00101 0.03957 -0.00072 -0.01331 -0.15346 68 2S 0.00035 0.02766 -0.00355 -0.01273 -0.15452 69 9 C 1S -0.00123 -0.00484 0.00271 0.00614 0.00814 70 2S 0.00244 0.00758 -0.00643 -0.01438 -0.01331 71 2PX 0.18507 0.00374 0.00982 0.15768 0.05161 72 2PY 0.00435 0.00039 0.04549 -0.11219 0.01618 73 2PZ 0.18249 -0.06248 0.13096 -0.11234 -0.13120 74 3S 0.00647 0.02263 -0.00298 -0.02461 -0.06435 75 3PX 0.08246 -0.00954 -0.00134 0.06596 0.02051 76 3PY 0.00251 -0.01055 0.01851 -0.05670 0.04177 77 3PZ 0.08246 -0.02292 0.06194 -0.04760 -0.06402 78 4XX 0.00767 -0.00110 0.00465 -0.00089 -0.00383 79 4YY 0.00007 -0.00164 -0.00130 0.00104 0.00521 80 4ZZ -0.00638 0.00150 -0.00426 0.00262 0.00083 81 4XY 0.00097 0.00079 -0.00036 0.00199 -0.00014 82 4XZ 0.00410 0.00215 0.00051 0.00431 0.00580 83 4YZ 0.00198 -0.00485 0.00137 -0.00083 -0.00635 84 10 H 1S -0.10436 0.04525 -0.06515 0.03260 0.07146 85 2S -0.08008 0.04330 -0.04523 0.03582 0.05881 86 11 H 1S 0.13232 -0.00627 0.03996 0.03333 -0.00446 87 2S 0.09717 -0.00134 0.03497 0.03330 -0.00056 88 12 C 1S -0.00109 0.00485 0.00272 0.00614 -0.00812 89 2S 0.00213 -0.00760 -0.00645 -0.01437 0.01326 90 2PX 0.18459 -0.00334 0.00974 0.15771 -0.05158 91 2PY -0.00393 0.00028 -0.04534 0.11216 0.01608 92 2PZ 0.18256 0.06295 0.13121 -0.11244 0.13070 93 3S 0.00609 -0.02262 -0.00298 -0.02465 0.06428 94 3PX 0.08223 0.00974 -0.00135 0.06598 -0.02053 95 3PY -0.00227 -0.01060 -0.01841 0.05661 0.04174 96 3PZ 0.08251 0.02318 0.06200 -0.04767 0.06375 97 4XX 0.00766 0.00113 0.00465 -0.00091 0.00383 98 4YY 0.00008 0.00163 -0.00131 0.00105 -0.00523 99 4ZZ -0.00637 -0.00151 -0.00426 0.00263 -0.00080 100 4XY -0.00092 0.00079 0.00037 -0.00199 -0.00014 101 4XZ 0.00412 -0.00213 0.00053 0.00431 -0.00578 102 4YZ -0.00199 -0.00485 -0.00139 0.00083 -0.00636 103 13 H 1S 0.13201 0.00665 0.04003 0.03326 0.00451 104 2S 0.09698 0.00161 0.03502 0.03323 0.00061 105 14 H 1S -0.10439 -0.04548 -0.06529 0.03272 -0.07120 106 2S -0.08004 -0.04347 -0.04538 0.03588 -0.05858 107 15 C 1S -0.01966 -0.00002 0.01811 0.01217 -0.00002 108 2S 0.04225 0.00005 -0.03669 -0.02627 0.00003 109 2PX -0.07534 -0.00007 0.28436 0.05813 -0.00001 110 2PY -0.00047 0.19996 -0.00004 0.00007 -0.03948 111 2PZ 0.16646 0.00031 -0.04900 -0.06074 0.00000 112 3S 0.05164 0.00006 -0.04849 -0.02784 0.00005 113 3PX -0.03060 -0.00003 0.10742 0.02133 -0.00001 114 3PY -0.00021 0.09470 -0.00002 0.00002 -0.01171 115 3PZ 0.06491 0.00013 -0.02260 -0.01975 0.00001 116 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00001 117 4YY -0.01564 -0.00001 0.02649 0.01445 -0.00001 118 4ZZ 0.01033 0.00001 -0.00577 -0.00731 0.00000 119 4XY -0.00002 0.00634 0.00000 0.00000 -0.00102 120 4XZ 0.00552 0.00001 -0.00844 -0.00037 0.00000 121 4YZ 0.00001 -0.00861 0.00002 0.00001 0.00335 122 16 C 1S -0.01793 0.03382 0.00130 -0.00310 -0.01513 123 2S 0.04106 -0.06690 -0.00456 0.00220 0.02380 124 2PX -0.08153 -0.15012 0.11145 0.08811 0.02012 125 2PY -0.03014 0.06190 0.00854 0.03317 -0.01391 126 2PZ -0.00903 0.16947 -0.16970 -0.05347 -0.03259 127 3S 0.04782 -0.11255 -0.00812 0.01788 0.10320 128 3PX -0.03777 -0.05302 0.03820 0.03159 0.00156 129 3PY -0.01777 -0.00317 0.00490 0.00918 0.03328 130 3PZ -0.00615 0.05070 -0.06993 -0.01700 -0.00051 131 4XX -0.00351 0.01110 -0.00551 -0.00705 -0.00069 132 4YY 0.00131 -0.00354 0.00269 0.00221 -0.00192 133 4ZZ -0.00072 -0.00322 0.00417 0.00338 0.00016 134 4XY 0.00170 0.01582 -0.00605 -0.00047 -0.00145 135 4XZ -0.00272 -0.00481 0.00129 0.00341 0.00085 136 4YZ -0.00160 -0.01903 0.00420 0.00102 0.00519 137 17 C 1S -0.01785 -0.03386 0.00132 -0.00312 0.01515 138 2S 0.04091 0.06698 -0.00460 0.00224 -0.02383 139 2PX -0.08217 0.14983 0.11133 0.08816 -0.02022 140 2PY 0.02997 0.06208 -0.00846 -0.03308 -0.01380 141 2PZ -0.00850 -0.16950 -0.16962 -0.05360 0.03266 142 3S 0.04752 0.11263 -0.00823 0.01802 -0.10326 143 3PX -0.03801 0.05289 0.03817 0.03158 -0.00159 144 3PY 0.01775 -0.00309 -0.00484 -0.00917 0.03329 145 3PZ -0.00600 -0.05074 -0.06992 -0.01701 0.00057 146 4XX -0.00348 -0.01111 -0.00550 -0.00705 0.00070 147 4YY 0.00130 0.00356 0.00269 0.00222 0.00190 148 4ZZ -0.00073 0.00320 0.00417 0.00338 -0.00015 149 4XY -0.00176 0.01581 0.00604 0.00047 -0.00145 150 4XZ -0.00275 0.00482 0.00129 0.00341 -0.00086 151 4YZ 0.00166 -0.01902 -0.00419 -0.00103 0.00519 152 18 H 1S 0.10874 0.00015 -0.03089 -0.05039 0.00002 153 2S 0.07372 0.00010 -0.01850 -0.04299 -0.00001 154 19 H 1S 0.01199 -0.16942 0.08630 0.02644 0.03445 155 2S -0.00523 -0.13587 0.06736 0.01684 0.02581 156 20 H 1S 0.01147 0.16943 0.08620 0.02654 -0.03444 157 2S -0.00562 0.13585 0.06729 0.01690 -0.02576 158 21 H 1S 0.03727 0.00002 -0.18262 -0.04072 0.00003 159 2S 0.02366 0.00001 -0.14251 -0.02900 0.00002 160 22 O 1S 0.01286 -0.01394 -0.01825 -0.01360 0.00469 161 2S -0.02813 0.03181 0.04014 0.02823 -0.00711 162 2PX 0.10141 0.21121 -0.17370 -0.09712 -0.03991 163 2PY -0.04050 -0.03146 0.04003 -0.03064 0.03190 164 2PZ -0.05590 -0.12289 0.13505 0.08739 -0.00547 165 3S -0.05913 0.06571 0.08275 0.06088 -0.03301 166 3PX 0.05307 0.11040 -0.09401 -0.05451 -0.02860 167 3PY -0.02213 -0.00999 0.02087 -0.02384 0.01625 168 3PZ -0.02680 -0.05929 0.07570 0.05388 -0.00577 169 4XX 0.00335 0.00029 -0.00907 -0.00183 0.00038 170 4YY -0.00299 -0.00177 0.00357 -0.00247 0.00235 171 4ZZ 0.00417 -0.00363 0.00038 -0.00113 0.00172 172 4XY 0.00358 0.00867 -0.00566 -0.00419 -0.00130 173 4XZ -0.00331 0.00153 0.00194 0.00206 -0.00115 174 4YZ -0.00105 -0.00501 0.00652 0.00349 0.00008 175 23 O 1S 0.01281 0.01397 -0.01826 -0.01359 -0.00466 176 2S -0.02802 -0.03188 0.04016 0.02822 0.00705 177 2PX 0.10221 -0.21094 -0.17354 -0.09724 0.04007 178 2PY 0.04068 -0.03149 -0.04011 0.03055 0.03179 179 2PZ -0.05646 0.12273 0.13496 0.08742 0.00542 180 3S -0.05892 -0.06585 0.08281 0.06080 0.03288 181 3PX 0.05348 -0.11026 -0.09392 -0.05460 0.02870 182 3PY 0.02220 -0.01000 -0.02092 0.02379 0.01617 183 3PZ -0.02708 0.05921 0.07565 0.05390 0.00573 184 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 185 4YY -0.00300 0.00177 0.00358 -0.00246 -0.00235 186 4ZZ 0.00416 0.00364 0.00037 -0.00113 -0.00172 187 4XY -0.00361 0.00866 0.00565 0.00419 -0.00131 188 4XZ -0.00331 -0.00153 0.00194 0.00207 0.00115 189 4YZ 0.00107 -0.00500 -0.00651 -0.00349 0.00008 31 32 33 34 35 O O O O O Eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35580 -0.34229 1 1 C 1S 0.01825 0.00530 -0.00572 -0.00735 0.00685 2 2S -0.04228 -0.01019 0.00557 0.01775 -0.01482 3 2PX -0.07323 0.01517 -0.02632 0.12068 -0.00683 4 2PY -0.17580 -0.16770 0.00692 -0.07628 0.00239 5 2PZ 0.12194 0.02300 -0.04805 -0.00951 0.02060 6 3S -0.06742 -0.02132 0.07665 0.00539 -0.02640 7 3PX -0.02900 0.01622 -0.01302 0.06315 -0.00679 8 3PY -0.04765 -0.05173 0.02096 -0.02555 0.00103 9 3PZ 0.04612 0.01156 -0.04592 0.00416 0.01401 10 4XX 0.00340 0.00225 -0.00141 0.00071 0.00108 11 4YY -0.00505 -0.00318 -0.00416 -0.00071 0.00254 12 4ZZ 0.00741 0.00514 0.00320 -0.00141 -0.00146 13 4XY 0.00151 0.00147 0.00231 0.00173 0.00010 14 4XZ -0.00463 -0.00523 0.00231 -0.00495 0.00116 15 4YZ -0.00209 -0.00033 0.00177 0.00136 -0.00043 16 2 C 1S 0.01826 0.00530 0.00573 -0.00734 -0.00686 17 2S -0.04230 -0.01020 -0.00559 0.01774 0.01481 18 2PX -0.07329 0.01529 0.02610 0.12083 0.00687 19 2PY 0.17583 0.16770 0.00646 0.07626 0.00262 20 2PZ 0.12218 0.02293 0.04816 -0.00963 -0.02064 21 3S -0.06733 -0.02139 -0.07668 0.00514 0.02645 22 3PX -0.02899 0.01627 0.01291 0.06315 0.00683 23 3PY 0.04764 0.05174 0.02081 0.02560 0.00112 24 3PZ 0.04611 0.01156 0.04595 0.00424 -0.01406 25 4XX 0.00340 0.00225 0.00141 0.00071 -0.00108 26 4YY -0.00504 -0.00318 0.00417 -0.00070 -0.00255 27 4ZZ 0.00741 0.00514 -0.00321 -0.00141 0.00146 28 4XY -0.00153 -0.00147 0.00231 -0.00172 0.00009 29 4XZ -0.00463 -0.00523 -0.00230 -0.00495 -0.00117 30 4YZ 0.00210 0.00032 0.00177 -0.00138 -0.00042 31 3 C 1S 0.00053 -0.00563 0.00326 -0.00939 -0.00806 32 2S -0.00096 0.01326 -0.00925 0.02423 0.02116 33 2PX 0.01550 0.00796 0.08298 0.09711 -0.00019 34 2PY -0.02198 -0.04071 0.10201 -0.02353 -0.06584 35 2PZ -0.03915 0.05684 0.04966 0.08950 -0.02111 36 3S 0.00239 0.01699 0.01431 0.01040 -0.00231 37 3PX -0.01575 0.00027 0.05605 0.05023 -0.01370 38 3PY -0.01376 0.00062 0.01505 -0.00443 -0.02027 39 3PZ 0.01610 0.02460 0.04573 0.05751 -0.01568 40 4XX 0.00157 -0.00432 0.00000 -0.00683 -0.00364 41 4YY -0.00227 -0.00308 0.00455 -0.00449 -0.00272 42 4ZZ -0.00011 0.00398 -0.00510 0.00561 0.00427 43 4XY -0.00422 -0.00582 -0.00277 -0.00142 -0.00001 44 4XZ -0.00079 -0.00079 0.00168 -0.00340 -0.00235 45 4YZ 0.00990 0.00391 -0.00156 -0.00228 0.00048 46 4 C 1S 0.00050 -0.00562 -0.00326 -0.00938 0.00807 47 2S -0.00089 0.01324 0.00923 0.02423 -0.02118 48 2PX 0.01558 0.00796 -0.08306 0.09708 0.00018 49 2PY 0.02222 0.04070 0.10188 0.02363 -0.06570 50 2PZ -0.03902 0.05674 -0.05001 0.08928 0.02120 51 3S 0.00262 0.01691 -0.01422 0.01020 0.00221 52 3PX -0.01570 0.00026 -0.05609 0.05013 0.01369 53 3PY 0.01391 -0.00066 0.01507 0.00435 -0.02028 54 3PZ 0.01615 0.02456 -0.04595 0.05737 0.01573 55 4XX 0.00157 -0.00431 0.00001 -0.00682 0.00364 56 4YY -0.00228 -0.00308 -0.00452 -0.00450 0.00269 57 4ZZ -0.00012 0.00398 0.00507 0.00562 -0.00425 58 4XY 0.00423 0.00582 -0.00277 0.00141 -0.00001 59 4XZ -0.00079 -0.00080 -0.00168 -0.00341 0.00236 60 4YZ -0.00990 -0.00391 -0.00157 0.00227 0.00048 61 5 H 1S 0.11609 0.05930 -0.01324 -0.00095 0.00283 62 2S 0.11379 0.05883 -0.00423 0.00472 0.00156 63 6 H 1S 0.11623 0.05923 0.01319 -0.00107 -0.00279 64 2S 0.11395 0.05875 0.00417 0.00455 -0.00149 65 7 H 1S -0.01741 -0.02450 0.05552 -0.02403 -0.03347 66 2S -0.01230 -0.03499 0.06527 -0.02427 -0.02838 67 8 H 1S -0.01754 -0.02451 -0.05534 -0.02414 0.03332 68 2S -0.01241 -0.03501 -0.06508 -0.02440 0.02818 69 9 C 1S -0.01617 -0.01282 0.00659 0.00103 -0.00458 70 2S 0.03488 0.02971 -0.01208 -0.00555 0.00413 71 2PX -0.08270 -0.09696 0.13204 -0.07304 -0.12340 72 2PY -0.16944 -0.17694 0.00372 0.08664 -0.00072 73 2PZ 0.10826 0.00335 0.15900 -0.07857 -0.09115 74 3S 0.07109 0.03655 -0.04645 0.00541 0.04716 75 3PX -0.05022 -0.04736 0.05933 -0.03971 -0.07241 76 3PY -0.06560 -0.08131 0.01869 0.04064 -0.01397 77 3PZ 0.04377 0.00602 0.06337 -0.03349 -0.03990 78 4XX -0.00113 -0.00762 0.00483 -0.00714 -0.00552 79 4YY 0.00555 0.00533 0.00252 -0.00313 -0.00142 80 4ZZ -0.00949 -0.00151 -0.00690 0.01036 0.00485 81 4XY 0.00031 0.00027 0.00732 -0.00002 -0.00716 82 4XZ -0.00234 -0.00412 0.00380 -0.00402 -0.00453 83 4YZ 0.00074 -0.00038 0.01189 0.00014 -0.00668 84 10 H 1S -0.08855 -0.02232 -0.11589 0.07483 0.07148 85 2S -0.09352 -0.01837 -0.11104 0.07446 0.06863 86 11 H 1S -0.04078 -0.08076 0.11236 -0.04851 -0.09753 87 2S -0.03438 -0.07645 0.10890 -0.04705 -0.09211 88 12 C 1S -0.01618 -0.01282 -0.00661 0.00104 0.00460 89 2S 0.03491 0.02969 0.01214 -0.00557 -0.00419 90 2PX -0.08273 -0.09704 -0.13190 -0.07336 0.12337 91 2PY 0.16949 0.17687 0.00416 -0.08677 -0.00108 92 2PZ 0.10840 0.00325 -0.15891 -0.07883 0.09120 93 3S 0.07099 0.03660 0.04645 0.00546 -0.04718 94 3PX -0.05015 -0.04745 -0.05926 -0.03992 0.07239 95 3PY 0.06559 0.08131 0.01891 -0.04069 -0.01415 96 3PZ 0.04376 0.00598 -0.06337 -0.03352 0.03998 97 4XX -0.00110 -0.00761 -0.00483 -0.00715 0.00553 98 4YY 0.00555 0.00533 -0.00247 -0.00313 0.00138 99 4ZZ -0.00950 -0.00153 0.00684 0.01036 -0.00481 100 4XY -0.00033 -0.00029 0.00731 0.00004 -0.00715 101 4XZ -0.00233 -0.00412 -0.00384 -0.00405 0.00457 102 4YZ -0.00077 0.00036 0.01189 -0.00010 -0.00669 103 13 H 1S -0.04055 -0.08068 -0.11248 -0.04886 0.09766 104 2S -0.03419 -0.07636 -0.10900 -0.04736 0.09223 105 14 H 1S -0.08880 -0.02247 0.11556 0.07502 -0.07127 106 2S -0.09375 -0.01849 0.11071 0.07467 -0.06840 107 15 C 1S 0.02244 -0.02757 0.00000 0.01611 -0.00001 108 2S -0.05426 0.06618 0.00001 -0.04071 0.00001 109 2PX -0.11347 0.13266 0.00001 0.01659 -0.00002 110 2PY -0.00002 0.00001 -0.04817 -0.00013 -0.18309 111 2PZ 0.00607 0.00952 -0.00017 0.22079 -0.00010 112 3S -0.06529 0.07421 0.00001 -0.05052 0.00001 113 3PX -0.04388 0.05036 0.00002 -0.02434 0.00000 114 3PY 0.00000 0.00001 -0.00489 -0.00004 -0.02567 115 3PZ 0.00568 -0.01114 -0.00005 0.07626 -0.00002 116 4XX 0.00113 -0.00204 0.00001 -0.01537 0.00001 117 4YY 0.00604 -0.01033 0.00001 -0.00067 -0.00001 118 4ZZ -0.00617 0.01056 -0.00002 0.01661 0.00000 119 4XY 0.00000 0.00000 -0.01386 -0.00001 -0.02049 120 4XZ 0.00655 -0.00837 0.00000 0.00146 -0.00001 121 4YZ 0.00001 -0.00001 -0.00631 -0.00001 0.00893 122 16 C 1S -0.00882 0.01298 -0.00690 -0.00102 -0.03570 123 2S 0.02057 -0.02769 0.01619 0.00835 0.07864 124 2PX 0.06647 -0.10561 0.02512 -0.11267 -0.04129 125 2PY 0.14418 -0.18396 0.01356 0.18250 -0.01281 126 2PZ 0.05474 -0.07359 0.12453 -0.10645 0.03564 127 3S 0.04050 -0.05508 0.02510 -0.00665 0.13198 128 3PX 0.03761 -0.04913 0.05828 -0.06355 0.02074 129 3PY 0.02971 -0.04148 0.02540 0.06063 0.03827 130 3PZ 0.01637 -0.03879 0.04748 -0.07598 -0.00089 131 4XX -0.00469 0.01002 -0.00041 -0.00009 0.00042 132 4YY 0.00539 -0.00736 -0.00515 0.00508 -0.00929 133 4ZZ -0.00424 0.00350 0.00592 -0.00895 0.00418 134 4XY 0.00566 -0.00593 -0.00367 0.00150 -0.00531 135 4XZ 0.00535 -0.00647 -0.00271 0.00418 -0.00842 136 4YZ -0.00315 0.00335 -0.00847 -0.00735 0.00320 137 17 C 1S -0.00881 0.01297 0.00688 -0.00100 0.03571 138 2S 0.02056 -0.02768 -0.01615 0.00831 -0.07866 139 2PX 0.06652 -0.10567 -0.02489 -0.11268 0.04130 140 2PY -0.14420 0.18399 0.01378 -0.18245 -0.01268 141 2PZ 0.05466 -0.07354 -0.12445 -0.10672 -0.03555 142 3S 0.04040 -0.05508 -0.02502 -0.00670 -0.13203 143 3PX 0.03763 -0.04916 -0.05821 -0.06365 -0.02071 144 3PY -0.02968 0.04150 0.02549 -0.06055 0.03828 145 3PZ 0.01636 -0.03881 -0.04738 -0.07605 0.00097 146 4XX -0.00469 0.01002 0.00040 -0.00009 -0.00042 147 4YY 0.00539 -0.00736 0.00516 0.00508 0.00928 148 4ZZ -0.00424 0.00350 -0.00591 -0.00895 -0.00418 149 4XY -0.00566 0.00593 -0.00367 -0.00151 -0.00532 150 4XZ 0.00535 -0.00646 0.00271 0.00418 0.00840 151 4YZ 0.00316 -0.00337 -0.00847 0.00735 0.00321 152 18 H 1S -0.03117 0.05561 -0.00010 0.13035 -0.00002 153 2S -0.00813 0.04281 -0.00009 0.13194 -0.00003 154 19 H 1S -0.06852 0.07623 -0.04605 -0.05897 0.02361 155 2S -0.07625 0.07343 -0.04497 -0.05798 -0.00037 156 20 H 1S -0.06852 0.07627 0.04615 -0.05891 -0.02361 157 2S -0.07624 0.07346 0.04504 -0.05793 0.00039 158 21 H 1S 0.04111 -0.05092 0.00003 -0.08177 0.00004 159 2S 0.04798 -0.06290 0.00003 -0.07925 0.00003 160 22 O 1S -0.02619 0.03221 0.01216 -0.02280 0.03658 161 2S 0.05161 -0.06570 -0.02835 0.04293 -0.07399 162 2PX -0.03851 0.05689 0.16249 -0.07946 0.09722 163 2PY -0.14459 0.18261 0.10954 -0.12242 0.35714 164 2PZ 0.05129 -0.10015 0.17359 -0.09452 0.07147 165 3S 0.12398 -0.14454 -0.02824 0.11620 -0.14554 166 3PX -0.02592 0.03997 0.11854 -0.05460 0.07260 167 3PY -0.08915 0.11654 0.07475 -0.07314 0.23901 168 3PZ 0.03466 -0.06713 0.11479 -0.06045 0.04920 169 4XX 0.00164 -0.00342 0.00368 -0.00873 0.00238 170 4YY -0.01116 0.01301 0.00376 -0.00916 0.01765 171 4ZZ -0.00289 0.00362 -0.00473 0.00466 -0.00107 172 4XY -0.00092 0.00145 0.00838 0.00004 0.00809 173 4XZ 0.00088 -0.00186 0.00244 -0.00386 -0.00109 174 4YZ 0.00058 -0.00253 0.00596 -0.00516 0.00133 175 23 O 1S -0.02620 0.03221 -0.01215 -0.02282 -0.03657 176 2S 0.05162 -0.06571 0.02832 0.04299 0.07396 177 2PX -0.03851 0.05682 -0.16255 -0.07970 -0.09714 178 2PY 0.14461 -0.18255 0.10956 0.12272 0.35710 179 2PZ 0.05144 -0.10036 -0.17332 -0.09467 -0.07121 180 3S 0.12401 -0.14454 0.02813 0.11626 0.14550 181 3PX -0.02591 0.03993 -0.11858 -0.05478 -0.07254 182 3PY 0.08916 -0.11650 0.07478 0.07333 0.23897 183 3PZ 0.03475 -0.06727 -0.11460 -0.06055 -0.04903 184 4XX 0.00164 -0.00342 -0.00367 -0.00874 -0.00238 185 4YY -0.01116 0.01301 -0.00376 -0.00917 -0.01765 186 4ZZ -0.00289 0.00363 0.00474 0.00467 0.00107 187 4XY 0.00093 -0.00145 0.00839 -0.00002 0.00808 188 4XZ 0.00088 -0.00186 -0.00243 -0.00386 0.00110 189 4YZ -0.00059 0.00254 0.00594 0.00516 0.00132 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 1 1 C 1S -0.00545 0.00343 0.00470 -0.00858 0.00389 2 2S 0.01195 -0.02226 -0.01553 0.00880 -0.00853 3 2PX -0.01564 -0.06259 -0.00365 0.26237 -0.17268 4 2PY -0.00263 0.01942 -0.21238 0.01432 0.02467 5 2PZ 0.10120 0.17183 -0.00485 0.10514 -0.03395 6 3S 0.04005 0.07960 -0.00309 0.06239 0.01523 7 3PX 0.02038 -0.00938 0.00184 0.17192 -0.11439 8 3PY 0.00518 0.04774 -0.07733 0.00005 0.05005 9 3PZ 0.02526 0.01162 -0.01295 0.05525 -0.03927 10 4XX 0.00049 0.00258 0.00262 0.00038 -0.00365 11 4YY 0.00001 -0.00132 -0.00904 0.00166 -0.00311 12 4ZZ 0.00228 0.00255 0.00912 -0.00664 0.00881 13 4XY 0.00156 0.00523 0.00115 0.00734 0.01251 14 4XZ -0.00516 -0.00480 -0.00537 -0.00113 0.00524 15 4YZ -0.00860 -0.01432 -0.00441 0.00566 0.00047 16 2 C 1S 0.00546 -0.00342 0.00471 -0.00857 -0.00389 17 2S -0.01197 0.02223 -0.01557 0.00878 0.00851 18 2PX 0.01547 0.06254 -0.00365 0.26241 0.17251 19 2PY -0.00285 0.01968 0.21236 -0.01443 0.02464 20 2PZ -0.10119 -0.17182 -0.00461 0.10509 0.03383 21 3S -0.04008 -0.07962 -0.00313 0.06232 -0.01520 22 3PX -0.02048 0.00939 0.00181 0.17191 0.11428 23 3PY 0.00510 0.04783 0.07727 -0.00010 0.05001 24 3PZ -0.02526 -0.01162 -0.01286 0.05524 0.03915 25 4XX -0.00049 -0.00257 0.00262 0.00038 0.00365 26 4YY 0.00000 0.00131 -0.00904 0.00167 0.00310 27 4ZZ -0.00229 -0.00254 0.00913 -0.00664 -0.00881 28 4XY 0.00157 0.00523 -0.00116 -0.00734 0.01251 29 4XZ 0.00516 0.00479 -0.00537 -0.00114 -0.00525 30 4YZ -0.00861 -0.01431 0.00443 -0.00567 0.00048 31 3 C 1S 0.01037 -0.00364 0.00053 0.01360 0.01252 32 2S -0.02620 0.00430 0.00518 -0.02315 -0.02010 33 2PX -0.10996 -0.14494 0.06355 0.09017 0.23840 34 2PY 0.02166 0.03601 -0.18643 0.06732 0.08148 35 2PZ 0.10669 0.18818 0.02131 0.07798 0.17261 36 3S -0.02001 0.05887 -0.02345 -0.08331 -0.08115 37 3PX -0.05734 -0.04701 0.02086 0.05465 0.18792 38 3PY -0.00856 -0.02078 -0.05336 0.06719 0.04918 39 3PZ 0.05893 0.07577 0.01155 0.05313 0.13470 40 4XX 0.00383 -0.00829 0.00789 -0.00385 -0.00748 41 4YY 0.00085 0.00353 -0.02058 0.00279 0.00191 42 4ZZ -0.00240 0.00244 0.00985 0.00601 0.00590 43 4XY 0.00279 0.00402 0.00407 -0.00553 -0.00302 44 4XZ 0.00407 0.00049 -0.00398 0.01024 0.00276 45 4YZ -0.00423 -0.00703 0.00247 -0.00196 -0.00245 46 4 C 1S -0.01038 0.00366 0.00051 0.01361 -0.01251 47 2S 0.02621 -0.00433 0.00522 -0.02316 0.02009 48 2PX 0.10995 0.14510 0.06342 0.09005 -0.23829 49 2PY 0.02150 0.03624 0.18645 -0.06738 0.08160 50 2PZ -0.10679 -0.18810 0.02153 0.07797 -0.17265 51 3S 0.02011 -0.05899 -0.02342 -0.08351 0.08099 52 3PX 0.05736 0.04704 0.02078 0.05452 -0.18787 53 3PY -0.00859 -0.02072 0.05336 -0.06729 0.04921 54 3PZ -0.05900 -0.07572 0.01155 0.05315 -0.13470 55 4XX -0.00383 0.00832 0.00787 -0.00385 0.00749 56 4YY -0.00083 -0.00356 -0.02057 0.00279 -0.00191 57 4ZZ 0.00237 -0.00243 0.00986 0.00602 -0.00590 58 4XY 0.00280 0.00401 -0.00409 0.00553 -0.00302 59 4XZ -0.00407 -0.00048 -0.00399 0.01024 -0.00276 60 4YZ -0.00423 -0.00704 -0.00247 0.00196 -0.00244 61 5 H 1S 0.07400 0.11253 0.07615 -0.02597 0.03211 62 2S 0.07392 0.14747 0.08560 -0.02536 0.04366 63 6 H 1S -0.07405 -0.11243 0.07627 -0.02600 -0.03209 64 2S -0.07397 -0.14736 0.08576 -0.02540 -0.04361 65 7 H 1S 0.00978 0.03334 -0.15606 0.02663 0.01806 66 2S 0.03119 0.03839 -0.17136 0.03255 0.04973 67 8 H 1S -0.00964 -0.03355 -0.15606 0.02663 -0.01806 68 2S -0.03105 -0.03861 -0.17137 0.03255 -0.04978 69 9 C 1S 0.00284 0.00737 0.00611 0.00357 0.00729 70 2S -0.01009 -0.01769 -0.01712 -0.00921 -0.01160 71 2PX 0.18996 0.10585 -0.03103 -0.00761 -0.06175 72 2PY -0.01015 -0.01392 0.26544 -0.06593 0.01253 73 2PZ 0.00270 -0.19470 0.01963 -0.04400 -0.05400 74 3S -0.00558 -0.05678 -0.00441 -0.00826 -0.06488 75 3PX 0.09396 0.06529 -0.02598 -0.00929 -0.04008 76 3PY 0.00193 -0.00312 0.13071 -0.04385 0.02235 77 3PZ 0.01025 -0.10447 0.01753 0.00290 -0.01201 78 4XX 0.00517 -0.00489 0.00673 -0.00770 -0.01393 79 4YY -0.00082 -0.00030 -0.01192 0.00217 0.00383 80 4ZZ -0.00200 0.00873 0.00826 0.00532 0.01129 81 4XY 0.01180 0.00620 0.00353 -0.00114 -0.00449 82 4XZ 0.00642 0.00379 -0.00173 -0.00081 -0.00359 83 4YZ 0.00053 -0.01227 -0.00185 0.00164 -0.00131 84 10 H 1S -0.01568 0.12293 0.05386 0.01783 0.06357 85 2S -0.01004 0.12901 0.06118 0.04649 0.10829 86 11 H 1S 0.11715 0.00584 0.04376 -0.04225 -0.08568 87 2S 0.11431 0.00556 0.04753 -0.04366 -0.10722 88 12 C 1S -0.00286 -0.00735 0.00612 0.00358 -0.00727 89 2S 0.01014 0.01763 -0.01714 -0.00926 0.01154 90 2PX -0.18991 -0.10594 -0.03129 -0.00762 0.06168 91 2PY -0.00984 -0.01439 -0.26544 0.06587 0.01234 92 2PZ -0.00270 0.19471 0.01904 -0.04411 0.05405 93 3S 0.00558 0.05676 -0.00441 -0.00815 0.06482 94 3PX -0.09391 -0.06538 -0.02610 -0.00949 0.03998 95 3PY 0.00208 -0.00336 -0.13068 0.04387 0.02223 96 3PZ -0.01028 0.10447 0.01725 0.00289 0.01212 97 4XX -0.00516 0.00492 0.00669 -0.00770 0.01393 98 4YY 0.00085 0.00026 -0.01192 0.00217 -0.00385 99 4ZZ 0.00195 -0.00872 0.00830 0.00532 -0.01126 100 4XY 0.01179 0.00619 -0.00349 0.00114 -0.00449 101 4XZ -0.00645 -0.00376 -0.00174 -0.00083 0.00363 102 4YZ 0.00052 -0.01228 0.00192 -0.00163 -0.00131 103 13 H 1S -0.11714 -0.00555 0.04326 -0.04227 0.08574 104 2S -0.11430 -0.00524 0.04702 -0.04358 0.10736 105 14 H 1S 0.01539 -0.12293 0.05444 0.01783 -0.06343 106 2S 0.00974 -0.12899 0.06179 0.04649 -0.10800 107 15 C 1S 0.00000 0.00000 -0.00443 -0.00593 0.00001 108 2S 0.00000 0.00000 0.01311 0.01652 -0.00002 109 2PX 0.00002 -0.00007 -0.02838 -0.06389 -0.00004 110 2PY -0.04408 0.03007 0.00005 0.00002 -0.00290 111 2PZ -0.00004 -0.00011 -0.07569 -0.07328 -0.00003 112 3S 0.00000 -0.00001 0.00838 0.02356 -0.00005 113 3PX 0.00001 -0.00001 -0.00187 -0.01900 0.00002 114 3PY 0.01935 -0.00908 0.00003 -0.00001 -0.00956 115 3PZ -0.00001 -0.00003 -0.01615 0.03450 -0.00002 116 4XX 0.00000 0.00001 0.00877 0.01600 0.00001 117 4YY -0.00001 0.00001 -0.00047 0.00109 -0.00001 118 4ZZ 0.00001 -0.00002 -0.00854 -0.01900 0.00000 119 4XY 0.00145 -0.00357 0.00001 0.00000 0.00820 120 4XZ 0.00000 0.00000 0.00092 0.00233 0.00000 121 4YZ 0.01814 -0.01264 0.00001 0.00001 0.00981 122 16 C 1S -0.00084 -0.00098 -0.00262 -0.01245 -0.00508 123 2S 0.00320 0.00441 0.00356 0.03464 0.00523 124 2PX -0.09821 0.05485 0.04944 0.03303 0.07607 125 2PY 0.02705 -0.01304 -0.07413 -0.00592 0.01087 126 2PZ -0.01449 0.03124 0.04917 0.03109 0.10460 127 3S 0.02146 -0.02197 0.00548 0.02152 0.04105 128 3PX -0.03566 0.05131 0.04017 0.04409 0.04942 129 3PY 0.04881 -0.03748 -0.01999 -0.00675 -0.03332 130 3PZ -0.03307 0.00545 0.03429 0.01949 0.06227 131 4XX 0.01401 -0.00579 -0.00097 -0.01061 0.00934 132 4YY -0.00594 0.00205 -0.00285 0.00280 -0.00301 133 4ZZ -0.00715 0.00354 0.00431 0.00511 -0.00315 134 4XY 0.00348 -0.00204 0.00136 -0.00031 -0.00528 135 4XZ -0.00105 -0.00051 -0.00320 -0.00978 0.01069 136 4YZ 0.00314 -0.00315 0.00356 0.00002 -0.00713 137 17 C 1S 0.00083 0.00097 -0.00265 -0.01246 0.00510 138 2S -0.00319 -0.00440 0.00362 0.03466 -0.00528 139 2PX 0.09825 -0.05469 0.04953 0.03305 -0.07620 140 2PY 0.02708 -0.01293 0.07416 0.00592 0.01088 141 2PZ 0.01444 -0.03104 0.04920 0.03108 -0.10467 142 3S -0.02141 0.02199 0.00558 0.02151 -0.04116 143 3PX 0.03564 -0.05117 0.04026 0.04415 -0.04946 144 3PY 0.04883 -0.03745 0.02005 0.00677 -0.03336 145 3PZ 0.03309 -0.00535 0.03429 0.01945 -0.06234 146 4XX -0.01401 0.00579 -0.00098 -0.01062 -0.00935 147 4YY 0.00594 -0.00206 -0.00285 0.00280 0.00301 148 4ZZ 0.00715 -0.00354 0.00431 0.00511 0.00315 149 4XY 0.00348 -0.00204 -0.00135 0.00031 -0.00527 150 4XZ 0.00106 0.00050 -0.00320 -0.00978 -0.01069 151 4YZ 0.00314 -0.00315 -0.00357 -0.00002 -0.00712 152 18 H 1S -0.00001 -0.00009 -0.05415 -0.09023 -0.00003 153 2S 0.00000 -0.00009 -0.06180 -0.16562 0.00001 154 19 H 1S -0.02528 0.00159 0.02689 0.02179 -0.06178 155 2S -0.02057 -0.01843 0.02844 0.02314 -0.10909 156 20 H 1S 0.02532 -0.00158 0.02696 0.02183 0.06179 157 2S 0.02058 0.01846 0.02844 0.02314 0.10919 158 21 H 1S -0.00001 0.00008 0.04746 0.08732 0.00003 159 2S -0.00001 0.00009 0.05019 0.10109 0.00007 160 22 O 1S 0.00890 -0.00568 0.00448 -0.00156 0.00466 161 2S -0.01554 0.00893 -0.00864 0.00131 -0.01290 162 2PX -0.09135 0.09893 0.06585 0.15492 -0.12925 163 2PY 0.19991 -0.09877 0.03135 0.00101 0.00653 164 2PZ -0.24433 0.16785 0.06270 0.20714 -0.14209 165 3S -0.02652 0.03402 -0.01693 0.02660 -0.02434 166 3PX -0.06947 0.07681 0.04567 0.11380 -0.10457 167 3PY 0.13710 -0.06458 0.02355 0.01263 0.00474 168 3PZ -0.17021 0.11503 0.04130 0.14558 -0.11230 169 4XX -0.00450 0.00291 0.00414 0.00529 0.00148 170 4YY 0.01002 -0.00550 0.00142 0.00041 -0.00039 171 4ZZ 0.00128 -0.00161 -0.00268 -0.00701 -0.00224 172 4XY -0.00094 0.00324 0.00142 0.00507 -0.00427 173 4XZ -0.00293 0.00165 0.00087 -0.00014 0.00227 174 4YZ -0.01015 0.00659 0.00331 0.00748 -0.00550 175 23 O 1S -0.00889 0.00569 0.00449 -0.00157 -0.00467 176 2S 0.01554 -0.00895 -0.00867 0.00131 0.01290 177 2PX 0.09127 -0.09874 0.06601 0.15501 0.12933 178 2PY 0.19973 -0.09870 -0.03134 -0.00110 0.00647 179 2PZ 0.24448 -0.16770 0.06300 0.20727 0.14217 180 3S 0.02646 -0.03401 -0.01698 0.02665 0.02438 181 3PX 0.06941 -0.07668 0.04579 0.11388 0.10464 182 3PY 0.13699 -0.06454 -0.02354 -0.01271 0.00470 183 3PZ 0.17032 -0.11493 0.04151 0.14566 0.11237 184 4XX 0.00450 -0.00290 0.00415 0.00529 -0.00148 185 4YY -0.01000 0.00549 0.00142 0.00041 0.00039 186 4ZZ -0.00129 0.00161 -0.00269 -0.00702 0.00223 187 4XY -0.00093 0.00323 -0.00143 -0.00507 -0.00427 188 4XZ 0.00293 -0.00164 0.00087 -0.00014 -0.00226 189 4YZ -0.01016 0.00658 -0.00332 -0.00748 -0.00550 41 42 43 44 45 O V V V V Eigenvalues -- -0.18686 0.00590 0.01911 0.07806 0.10110 1 1 C 1S -0.00441 -0.00397 0.00289 0.02689 -0.00911 2 2S 0.00593 0.00445 -0.00413 -0.05880 0.01115 3 2PX -0.17725 -0.13643 -0.26951 0.03470 -0.04023 4 2PY 0.02498 0.02818 -0.00018 0.02256 0.00656 5 2PZ -0.09846 -0.05728 -0.14789 -0.05393 0.00370 6 3S 0.01074 0.05947 -0.01171 -0.26607 0.09345 7 3PX -0.15459 -0.19120 -0.36256 0.09841 -0.05672 8 3PY 0.01993 0.01202 0.05729 0.06456 -0.00582 9 3PZ -0.09116 -0.09039 -0.19672 -0.12529 -0.00059 10 4XX 0.00124 0.00929 0.00020 0.00465 -0.00371 11 4YY 0.00054 0.00412 0.00144 -0.00571 0.00206 12 4ZZ -0.00457 -0.01461 -0.00052 0.00459 -0.00360 13 4XY -0.00736 -0.01638 0.01475 0.00571 -0.00324 14 4XZ -0.00225 -0.00658 -0.00121 -0.00282 -0.00102 15 4YZ -0.00243 -0.00148 0.00737 -0.00876 0.00222 16 2 C 1S -0.00441 -0.00397 -0.00288 0.02690 -0.00900 17 2S 0.00592 0.00443 0.00410 -0.05885 0.01092 18 2PX -0.17738 -0.13637 0.26961 0.03441 -0.04068 19 2PY -0.02493 -0.02817 -0.00029 -0.02256 -0.00659 20 2PZ -0.09845 -0.05717 0.14787 -0.05399 0.00356 21 3S 0.01081 0.05949 0.01167 -0.26629 0.09258 22 3PX -0.15469 -0.19106 0.36272 0.09792 -0.05734 23 3PY -0.01989 -0.01186 0.05716 -0.06465 0.00532 24 3PZ -0.09120 -0.09033 0.19666 -0.12533 -0.00138 25 4XX 0.00124 0.00930 -0.00020 0.00465 -0.00369 26 4YY 0.00054 0.00410 -0.00145 -0.00571 0.00209 27 4ZZ -0.00457 -0.01460 0.00053 0.00458 -0.00362 28 4XY 0.00736 0.01638 0.01474 -0.00572 0.00323 29 4XZ -0.00225 -0.00658 0.00122 -0.00281 -0.00103 30 4YZ 0.00243 0.00149 0.00738 0.00875 -0.00223 31 3 C 1S -0.00349 0.03167 0.00833 0.02719 0.00343 32 2S 0.01743 -0.05157 -0.03449 -0.04912 -0.00934 33 2PX 0.06628 0.26804 0.00872 -0.03290 -0.01413 34 2PY 0.01024 0.10094 0.01610 -0.09792 0.02466 35 2PZ 0.02815 0.20403 -0.00737 -0.02048 0.02543 36 3S -0.04119 -0.26061 0.04355 -0.34752 -0.01709 37 3PX 0.02520 0.36646 0.05947 -0.03404 0.05850 38 3PY 0.03281 0.12816 0.01292 -0.18362 0.12811 39 3PZ 0.04928 0.25637 -0.03244 -0.05652 0.10009 40 4XX 0.00087 0.00903 -0.00212 -0.00055 -0.00668 41 4YY 0.00182 0.00179 -0.00282 0.01020 0.00340 42 4ZZ -0.00544 -0.00059 0.00974 -0.00433 0.00326 43 4XY -0.00103 0.00655 0.00028 -0.00488 0.00364 44 4XZ -0.01263 0.00174 0.02336 0.00573 0.00030 45 4YZ -0.00233 0.00341 0.00161 -0.00385 0.00827 46 4 C 1S -0.00347 0.03166 -0.00833 0.02719 0.00342 47 2S 0.01741 -0.05156 0.03449 -0.04907 -0.00935 48 2PX 0.06639 0.26796 -0.00880 -0.03294 -0.01465 49 2PY -0.01032 -0.10111 0.01613 0.09803 -0.02444 50 2PZ 0.02829 0.20415 0.00726 -0.02054 0.02507 51 3S -0.04129 -0.26066 -0.04357 -0.34798 -0.01667 52 3PX 0.02521 0.36629 -0.05962 -0.03406 0.05804 53 3PY -0.03285 -0.12833 0.01294 0.18357 -0.12733 54 3PZ 0.04945 0.25668 0.03228 -0.05671 0.09905 55 4XX 0.00087 0.00903 0.00213 -0.00057 -0.00672 56 4YY 0.00182 0.00179 0.00282 0.01021 0.00341 57 4ZZ -0.00544 -0.00059 -0.00976 -0.00431 0.00330 58 4XY 0.00104 -0.00656 0.00029 0.00489 -0.00362 59 4XZ -0.01262 0.00173 -0.02335 0.00574 0.00030 60 4YZ 0.00233 -0.00340 0.00162 0.00386 -0.00824 61 5 H 1S -0.00823 -0.02306 0.00740 0.03405 -0.01414 62 2S -0.00958 -0.07808 0.03747 0.43272 -0.12372 63 6 H 1S -0.00820 -0.02302 -0.00736 0.03406 -0.01411 64 2S -0.00953 -0.07799 -0.03731 0.43268 -0.12277 65 7 H 1S 0.00888 0.00666 -0.01177 0.03536 0.01041 66 2S 0.01176 0.06047 -0.03627 0.48620 -0.06057 67 8 H 1S 0.00888 0.00663 0.01178 0.03540 0.01042 68 2S 0.01181 0.06043 0.03629 0.48643 -0.06007 69 9 C 1S -0.01523 -0.00544 0.01859 0.05073 0.04026 70 2S 0.03412 0.01322 -0.03523 -0.06974 -0.05989 71 2PX -0.05715 -0.00430 0.04606 -0.03308 -0.15243 72 2PY 0.00310 -0.03294 -0.03364 -0.06017 -0.03641 73 2PZ 0.02532 0.03879 -0.04706 0.11946 -0.04792 74 3S 0.10897 0.02081 -0.17722 -0.71611 -0.59248 75 3PX -0.02204 -0.02578 0.02196 -0.08688 -0.44684 76 3PY 0.02794 -0.02382 -0.08185 -0.17680 -0.19645 77 3PZ 0.02883 0.06353 -0.06251 0.30550 -0.14371 78 4XX -0.00556 -0.01795 0.00210 0.00478 0.01316 79 4YY 0.00340 0.00588 -0.00052 -0.00145 -0.00287 80 4ZZ 0.00203 0.01140 0.00176 0.00822 -0.00115 81 4XY -0.00050 -0.00025 0.00225 0.00299 0.00992 82 4XZ -0.00337 0.00073 0.00244 0.00174 0.00967 83 4YZ 0.00107 0.00632 -0.00214 -0.01040 0.00652 84 10 H 1S 0.00583 0.02354 0.00953 0.04241 -0.03094 85 2S -0.00157 0.14482 0.04671 0.76292 0.02074 86 11 H 1S -0.02804 -0.05352 0.01305 0.01044 0.07419 87 2S -0.08188 -0.16299 0.11700 0.30542 0.93705 88 12 C 1S -0.01523 -0.00543 -0.01859 0.05071 0.04038 89 2S 0.03409 0.01321 0.03524 -0.06973 -0.05997 90 2PX -0.05716 -0.00443 -0.04607 -0.03323 -0.15237 91 2PY -0.00313 0.03275 -0.03365 0.06037 0.03635 92 2PZ 0.02527 0.03872 0.04702 0.11937 -0.04805 93 3S 0.10905 0.02068 0.17731 -0.71564 -0.59488 94 3PX -0.02215 -0.02612 -0.02188 -0.08767 -0.44655 95 3PY -0.02799 0.02333 -0.08182 0.17750 0.19564 96 3PZ 0.02884 0.06337 0.06259 0.30533 -0.14476 97 4XX -0.00556 -0.01796 -0.00209 0.00478 0.01320 98 4YY 0.00340 0.00590 0.00052 -0.00146 -0.00289 99 4ZZ 0.00202 0.01139 -0.00177 0.00822 -0.00116 100 4XY 0.00050 0.00025 0.00225 -0.00298 -0.00990 101 4XZ -0.00338 0.00070 -0.00244 0.00174 0.00970 102 4YZ -0.00107 -0.00632 -0.00214 0.01042 -0.00649 103 13 H 1S -0.02804 -0.05354 -0.01302 0.01044 0.07436 104 2S -0.08190 -0.16304 -0.11704 0.30534 0.93794 105 14 H 1S 0.00581 0.02347 -0.00956 0.04243 -0.03103 106 2S -0.00163 0.14443 -0.04680 0.76318 0.02136 107 15 C 1S 0.01017 0.00524 0.00000 0.02922 0.00267 108 2S -0.02662 -0.00927 0.00000 -0.05145 0.00158 109 2PX -0.06809 0.00755 0.00001 0.00687 -0.00232 110 2PY 0.00000 0.00003 0.02402 0.00004 0.00085 111 2PZ -0.06137 -0.03506 -0.00003 -0.03679 0.01007 112 3S -0.05438 -0.06880 -0.00007 -0.36679 -0.04070 113 3PX 0.02087 0.05501 0.00004 0.01933 0.02557 114 3PY -0.00001 0.00007 0.00633 0.00011 0.00199 115 3PZ 0.01881 -0.06209 -0.00005 -0.12750 0.00931 116 4XX 0.01765 0.00236 0.00000 0.00515 0.00548 117 4YY 0.00309 -0.00353 0.00000 0.00199 -0.01007 118 4ZZ -0.01925 0.00339 -0.00001 0.00305 0.00350 119 4XY 0.00000 0.00000 -0.00928 -0.00001 -0.00006 120 4XZ 0.00491 0.00246 0.00000 -0.00124 -0.00208 121 4YZ 0.00000 0.00000 -0.00601 0.00000 0.00003 122 16 C 1S 0.01223 -0.01430 0.04005 0.03112 0.02122 123 2S -0.02003 0.03436 -0.08226 -0.05405 -0.06625 124 2PX -0.18854 0.16460 -0.21577 -0.05766 0.10926 125 2PY 0.06413 -0.02685 0.04943 0.08742 -0.01136 126 2PZ -0.20164 0.13144 -0.22202 0.06931 -0.13937 127 3S -0.08787 0.04085 -0.23641 -0.47695 -0.06854 128 3PX -0.13271 0.19754 -0.33391 -0.10239 0.33043 129 3PY 0.05815 -0.01547 0.16180 0.22413 0.04476 130 3PZ -0.14417 0.16097 -0.19317 0.13851 -0.28213 131 4XX -0.01176 -0.00663 -0.00020 0.00381 0.01406 132 4YY 0.00093 0.00155 0.00367 0.00043 -0.01368 133 4ZZ 0.01266 -0.00285 0.00832 0.00126 -0.00265 134 4XY -0.00940 0.01380 0.01061 -0.00465 0.01551 135 4XZ -0.00347 -0.01242 -0.00150 0.00043 -0.01173 136 4YZ -0.01076 0.01615 0.00977 0.00223 -0.01754 137 17 C 1S 0.01223 -0.01431 -0.04004 0.03106 0.02089 138 2S -0.02004 0.03436 0.08225 -0.05392 -0.06559 139 2PX -0.18851 0.16464 0.21577 -0.05746 0.10912 140 2PY -0.06408 0.02681 0.04934 -0.08741 0.01209 141 2PZ -0.20159 0.13150 0.22197 0.06941 -0.13911 142 3S -0.08786 0.04089 0.23642 -0.47650 -0.06572 143 3PX -0.13265 0.19756 0.33389 -0.10220 0.33054 144 3PY -0.05811 0.01550 0.16176 -0.22375 -0.04243 145 3PZ -0.14415 0.16102 0.19314 0.13836 -0.28288 146 4XX -0.01176 -0.00663 0.00020 0.00381 0.01401 147 4YY 0.00092 0.00156 -0.00367 0.00042 -0.01370 148 4ZZ 0.01267 -0.00287 -0.00830 0.00126 -0.00265 149 4XY 0.00940 -0.01380 0.01061 0.00465 -0.01552 150 4XZ -0.00346 -0.01242 0.00151 0.00043 -0.01171 151 4YZ 0.01075 -0.01614 0.00978 -0.00223 0.01753 152 18 H 1S -0.09325 0.01461 -0.00001 0.01067 0.01910 153 2S -0.11518 0.11890 0.00006 0.33509 0.02304 154 19 H 1S 0.01951 0.04355 0.05319 0.01143 -0.05479 155 2S 0.04742 0.11610 0.26504 0.58171 -0.36394 156 20 H 1S 0.01946 0.04355 -0.05321 0.01142 -0.05501 157 2S 0.04736 0.11605 -0.26516 0.58087 -0.36777 158 21 H 1S 0.08804 0.00329 0.00001 0.01500 0.03175 159 2S 0.15900 0.04557 0.00006 0.16785 0.08862 160 22 O 1S -0.00138 -0.00278 -0.00234 -0.00268 -0.03542 161 2S -0.00280 0.00537 0.00574 -0.01225 0.06075 162 2PX 0.14430 -0.02807 0.07250 -0.00311 0.14888 163 2PY -0.03030 0.00371 0.01213 -0.00214 0.05998 164 2PZ 0.22294 -0.09532 0.05659 0.00238 -0.07701 165 3S 0.02302 0.02559 -0.00068 0.06658 0.39792 166 3PX 0.12333 -0.02384 0.08240 0.01580 0.22183 167 3PY -0.02550 0.00560 -0.01122 -0.03115 0.11665 168 3PZ 0.18688 -0.10118 0.07909 0.00377 -0.12339 169 4XX -0.00185 0.00327 -0.01079 -0.00812 -0.01137 170 4YY -0.00393 -0.00054 -0.00071 -0.00584 -0.00624 171 4ZZ 0.00011 -0.00418 0.00840 -0.00724 -0.00878 172 4XY 0.00531 0.00101 0.00167 0.00283 0.00081 173 4XZ 0.00122 0.00172 0.00164 0.00302 -0.00096 174 4YZ 0.00385 0.00190 0.00109 -0.00212 -0.00160 175 23 O 1S -0.00139 -0.00277 0.00234 -0.00266 -0.03510 176 2S -0.00280 0.00535 -0.00575 -0.01227 0.06023 177 2PX 0.14421 -0.02811 -0.07247 -0.00319 0.14893 178 2PY 0.03015 -0.00364 0.01217 0.00219 -0.05934 179 2PZ 0.22283 -0.09536 -0.05656 0.00231 -0.07738 180 3S 0.02307 0.02547 0.00068 0.06635 0.39439 181 3PX 0.12327 -0.02389 -0.08236 0.01568 0.22207 182 3PY 0.02537 -0.00552 -0.01117 0.03117 -0.11558 183 3PZ 0.18678 -0.10121 -0.07906 0.00377 -0.12389 184 4XX -0.00185 0.00327 0.01079 -0.00810 -0.01121 185 4YY -0.00393 -0.00054 0.00070 -0.00584 -0.00621 186 4ZZ 0.00010 -0.00418 -0.00840 -0.00723 -0.00865 187 4XY -0.00531 -0.00101 0.00168 -0.00284 -0.00081 188 4XZ 0.00122 0.00172 -0.00164 0.00303 -0.00101 189 4YZ -0.00384 -0.00190 0.00109 0.00212 0.00161 46 47 48 49 50 V V V V V Eigenvalues -- 0.10697 0.11331 0.12969 0.13653 0.14142 1 1 C 1S -0.01621 0.03674 0.00224 -0.01908 -0.01364 2 2S 0.03356 -0.05959 -0.02810 0.00436 0.02934 3 2PX 0.06716 0.10175 -0.10749 0.00517 0.20180 4 2PY 0.00864 0.07369 -0.05255 -0.06484 -0.00819 5 2PZ 0.02455 -0.09858 0.00782 0.09599 0.10396 6 3S 0.18099 -0.69149 0.22792 0.41472 0.11227 7 3PX 0.10960 0.12244 -0.19690 -0.04756 0.29531 8 3PY -0.07051 0.28254 0.08656 -0.09548 0.05303 9 3PZ 0.09048 -0.20526 -0.00636 0.18604 0.27443 10 4XX -0.00257 0.00748 -0.00316 0.00336 -0.00696 11 4YY -0.00577 -0.00333 0.01051 -0.00357 -0.00218 12 4ZZ 0.00582 -0.00015 -0.00775 -0.00589 0.00595 13 4XY -0.00160 0.00188 0.00206 -0.00302 -0.00636 14 4XZ 0.00046 -0.00187 -0.00051 0.00518 0.00489 15 4YZ -0.00224 -0.00461 0.00172 0.01210 -0.00573 16 2 C 1S 0.01613 0.03673 -0.00224 -0.01908 0.01387 17 2S -0.03345 -0.05958 0.02818 0.00437 -0.02951 18 2PX -0.06734 0.10178 0.10753 0.00469 -0.20176 19 2PY 0.00894 -0.07364 -0.05258 0.06479 -0.00867 20 2PZ -0.02423 -0.09853 -0.00793 0.09578 -0.10429 21 3S -0.17910 -0.69157 -0.22805 0.41469 -0.11699 22 3PX -0.10982 0.12218 0.19705 -0.04835 -0.29485 23 3PY -0.06967 -0.28265 0.08673 0.09590 0.05085 24 3PZ -0.08983 -0.20504 0.00636 0.18581 -0.27520 25 4XX 0.00257 0.00748 0.00315 0.00338 0.00695 26 4YY 0.00577 -0.00332 -0.01050 -0.00357 0.00218 27 4ZZ -0.00581 -0.00016 0.00777 -0.00591 -0.00589 28 4XY -0.00160 -0.00188 0.00204 0.00300 -0.00638 29 4XZ -0.00045 -0.00186 0.00052 0.00517 -0.00497 30 4YZ -0.00225 0.00462 0.00174 -0.01211 -0.00573 31 3 C 1S -0.00150 -0.00362 0.01950 -0.03268 0.03040 32 2S -0.00518 0.00106 -0.02579 0.04542 -0.04925 33 2PX 0.08025 0.04433 -0.04863 -0.04447 0.18813 34 2PY 0.07235 -0.03200 -0.17740 0.08179 0.00088 35 2PZ 0.06627 0.00231 -0.05241 -0.02442 0.14903 36 3S 0.10522 0.08354 -0.39311 0.47504 -0.46799 37 3PX 0.04424 0.03004 -0.01541 -0.09524 0.33379 38 3PY 0.14948 -0.07650 -0.54820 0.28629 -0.04063 39 3PZ 0.19660 0.15077 -0.14198 -0.13677 0.15752 40 4XX 0.00651 -0.00456 -0.00045 -0.00020 0.01774 41 4YY -0.00224 0.00606 0.00275 -0.01081 -0.00432 42 4ZZ -0.00396 -0.00187 0.00126 0.00309 -0.00490 43 4XY 0.00281 0.00203 -0.00750 -0.00202 0.01151 44 4XZ -0.00318 0.00376 0.00419 -0.00012 0.00117 45 4YZ 0.00503 -0.00344 -0.00726 0.00068 0.00362 46 4 C 1S 0.00147 -0.00359 -0.01941 -0.03276 -0.03076 47 2S 0.00528 0.00101 0.02563 0.04558 0.04983 48 2PX -0.08021 0.04435 0.04855 -0.04489 -0.18813 49 2PY 0.07230 0.03211 -0.17722 -0.08186 0.00086 50 2PZ -0.06636 0.00237 0.05237 -0.02476 -0.14932 51 3S -0.10503 0.08307 0.39185 0.47606 0.47292 52 3PX -0.04434 0.03022 0.01514 -0.09615 -0.33488 53 3PY 0.14941 0.07672 -0.54724 -0.28690 -0.04184 54 3PZ -0.19742 0.15047 0.14196 -0.13683 -0.15764 55 4XX -0.00645 -0.00455 0.00045 -0.00025 -0.01774 56 4YY 0.00219 0.00606 -0.00273 -0.01079 0.00435 57 4ZZ 0.00395 -0.00188 -0.00126 0.00311 0.00482 58 4XY 0.00283 -0.00203 -0.00750 0.00204 0.01155 59 4XZ 0.00317 0.00378 -0.00420 -0.00013 -0.00115 60 4YZ 0.00505 0.00345 -0.00726 -0.00069 0.00369 61 5 H 1S 0.00346 0.01067 -0.00160 -0.05630 -0.01008 62 2S -0.11094 0.78420 -0.20049 -0.53879 -0.12174 63 6 H 1S -0.00348 0.01065 0.00167 -0.05626 0.01037 64 2S 0.10889 0.78399 0.20067 -0.53902 0.12616 65 7 H 1S -0.01121 0.01845 0.02399 -0.03551 -0.03695 66 2S -0.20998 0.13030 0.80329 -0.62184 0.25764 67 8 H 1S 0.01106 0.01842 -0.02395 -0.03540 0.03706 68 2S 0.20913 0.13078 -0.80163 -0.62293 -0.26105 69 9 C 1S -0.02930 -0.01240 0.01925 0.00464 0.04709 70 2S 0.02917 -0.00137 -0.00079 0.00183 -0.04167 71 2PX 0.00094 0.05171 -0.01856 0.00739 -0.01638 72 2PY 0.04798 0.03257 -0.06462 -0.01570 0.03770 73 2PZ -0.04337 -0.09452 0.05334 0.03717 0.10363 74 3S 0.51616 0.33957 -0.53683 -0.16165 -0.85666 75 3PX 0.06337 0.08165 -0.01404 0.01732 -0.06972 76 3PY 0.05701 0.11540 0.00377 -0.11344 0.26745 77 3PZ -0.11868 -0.24277 0.10681 0.13074 0.33131 78 4XX -0.01053 -0.00091 0.00649 0.00237 -0.00924 79 4YY 0.00013 -0.00334 -0.00410 0.00027 0.01039 80 4ZZ 0.00397 -0.00043 0.00084 -0.00204 0.00919 81 4XY -0.00027 0.00034 0.00055 -0.00614 0.00031 82 4XZ -0.00293 -0.00663 -0.00063 0.00326 -0.00025 83 4YZ 0.00074 0.00269 -0.00180 0.00232 0.00639 84 10 H 1S 0.01978 -0.01371 0.00117 -0.00354 0.02982 85 2S -0.28587 -0.42323 0.31873 0.20031 0.61284 86 11 H 1S -0.04203 -0.00868 0.01946 0.00225 -0.03901 87 2S -0.28060 -0.13737 0.20495 -0.00782 0.03262 88 12 C 1S 0.02913 -0.01224 -0.01927 0.00444 -0.04703 89 2S -0.02887 -0.00152 0.00083 0.00197 0.04144 90 2PX -0.00042 0.05188 0.01845 0.00728 0.01812 91 2PY 0.04781 -0.03257 -0.06463 0.01587 0.03739 92 2PZ 0.04374 -0.09413 -0.05345 0.03660 -0.10261 93 3S -0.51421 0.33688 0.53738 -0.15777 0.85716 94 3PX -0.06177 0.08216 0.01378 0.01670 0.07360 95 3PY 0.05655 -0.11581 0.00326 0.11455 0.26738 96 3PZ 0.11984 -0.24167 -0.10740 0.12912 -0.32871 97 4XX 0.01046 -0.00089 -0.00648 0.00238 0.00924 98 4YY -0.00013 -0.00332 0.00412 0.00023 -0.01046 99 4ZZ -0.00393 -0.00043 -0.00087 -0.00205 -0.00912 100 4XY -0.00022 -0.00035 0.00053 0.00615 0.00040 101 4XZ 0.00293 -0.00663 0.00062 0.00326 0.00022 102 4YZ 0.00076 -0.00270 -0.00180 -0.00230 0.00645 103 13 H 1S 0.04173 -0.00864 -0.01941 0.00236 0.03857 104 2S 0.27655 -0.13679 -0.20419 -0.00753 -0.03918 105 14 H 1S -0.01960 -0.01370 -0.00127 -0.00365 -0.02938 106 2S 0.28693 -0.42152 -0.32000 0.19742 -0.60821 107 15 C 1S -0.00011 0.06118 -0.00004 0.08781 -0.00008 108 2S 0.00014 -0.08464 0.00005 -0.15531 0.00020 109 2PX -0.00017 0.11775 -0.00013 0.24995 -0.00089 110 2PY 0.35018 0.00075 0.27914 0.00011 -0.02836 111 2PZ 0.00037 -0.20052 0.00025 -0.00566 -0.00021 112 3S 0.00174 -1.04915 0.00071 -1.29773 0.00125 113 3PX -0.00050 0.28568 -0.00033 0.64964 -0.00239 114 3PY 0.83185 0.00175 0.61854 0.00033 -0.00762 115 3PZ 0.00100 -0.52532 0.00064 -0.02535 -0.00062 116 4XX -0.00002 0.00595 0.00000 0.00980 -0.00003 117 4YY 0.00002 -0.00074 0.00000 -0.00007 -0.00001 118 4ZZ -0.00001 0.00885 0.00000 0.00869 0.00000 119 4XY -0.02334 -0.00004 -0.01177 -0.00001 -0.00272 120 4XZ -0.00001 0.00706 -0.00001 0.00658 -0.00004 121 4YZ 0.01649 0.00003 0.01111 -0.00001 -0.00884 122 16 C 1S 0.05958 -0.01134 -0.04205 0.02097 0.01256 123 2S -0.12816 0.00027 0.05983 -0.05256 -0.02372 124 2PX 0.05165 0.07427 0.15008 -0.00337 -0.18596 125 2PY 0.11656 -0.05174 0.01530 0.04363 0.02100 126 2PZ -0.03818 -0.07494 -0.07314 0.03051 -0.21353 127 3S -0.46430 0.32820 0.66836 -0.28846 -0.07909 128 3PX -0.02726 0.09435 0.40771 -0.06397 -0.25506 129 3PY 0.38570 -0.17867 0.06725 0.14746 -0.11428 130 3PZ 0.17117 -0.14808 -0.35530 0.05561 -0.41830 131 4XX 0.01059 0.00214 -0.00751 0.00120 0.00294 132 4YY -0.00105 -0.00314 -0.01281 -0.00335 -0.00099 133 4ZZ 0.00366 0.00080 0.00283 0.00443 0.00449 134 4XY -0.00512 0.00653 -0.00795 -0.00421 0.00668 135 4XZ -0.00746 -0.00233 -0.00182 -0.00047 0.00673 136 4YZ -0.00077 -0.00421 0.00697 0.00183 0.00649 137 17 C 1S -0.05971 -0.01147 0.04210 0.02099 -0.01253 138 2S 0.12856 0.00055 -0.05987 -0.05259 0.02382 139 2PX -0.05250 0.07365 -0.15034 -0.00299 0.18703 140 2PY 0.11641 0.05213 0.01507 -0.04359 0.02118 141 2PZ 0.03917 -0.07510 0.07345 0.03120 0.21240 142 3S 0.46437 0.32900 -0.66936 -0.28912 0.07917 143 3PX 0.02520 0.09372 -0.40831 -0.06380 0.25801 144 3PY 0.38578 0.17997 0.06653 -0.14785 -0.11458 145 3PZ -0.16905 -0.14881 0.35599 0.05717 0.41527 146 4XX -0.01068 0.00211 0.00751 0.00121 -0.00290 147 4YY 0.00113 -0.00313 0.01281 -0.00333 0.00093 148 4ZZ -0.00366 0.00079 -0.00282 0.00441 -0.00448 149 4XY -0.00502 -0.00656 -0.00794 0.00422 0.00661 150 4XZ 0.00754 -0.00230 0.00182 -0.00049 -0.00680 151 4YZ -0.00087 0.00420 0.00695 -0.00180 0.00666 152 18 H 1S -0.00013 0.04786 -0.00006 0.05232 0.00002 153 2S -0.00169 1.08707 -0.00081 0.50236 0.00092 154 19 H 1S 0.05151 -0.01483 0.01765 0.01407 -0.00585 155 2S 0.70724 -0.44455 -0.60413 0.33528 -0.28498 156 20 H 1S -0.05119 -0.01501 -0.01754 0.01408 0.00537 157 2S -0.70449 -0.44637 0.60583 0.33687 0.28035 158 21 H 1S -0.00016 0.04423 -0.00004 0.06467 -0.00010 159 2S -0.00116 0.61498 -0.00050 1.44842 -0.00373 160 22 O 1S -0.06454 0.00047 -0.04406 -0.00373 0.00123 161 2S 0.10582 -0.00343 0.05086 -0.01052 0.00196 162 2PX -0.02733 0.03798 -0.08546 -0.02028 0.05982 163 2PY 0.11824 0.00695 0.04325 -0.00946 -0.01495 164 2PZ 0.06147 0.01077 0.06024 -0.00671 0.07905 165 3S 0.67756 -0.01868 0.59343 0.06564 -0.01642 166 3PX -0.08111 0.01224 -0.08357 -0.06220 0.06648 167 3PY 0.19544 -0.00115 0.16031 -0.02368 -0.00172 168 3PZ 0.09375 0.05968 0.08937 -0.02029 0.10265 169 4XX -0.03110 -0.00439 -0.01704 -0.00918 -0.00575 170 4YY -0.00535 -0.00138 -0.01318 -0.00745 0.00233 171 4ZZ -0.02315 -0.00064 -0.02016 -0.00534 0.00946 172 4XY -0.00153 -0.00284 0.00349 0.00568 0.00111 173 4XZ 0.01004 0.00783 0.00479 0.01005 -0.00484 174 4YZ 0.00261 -0.00067 -0.00059 0.00049 0.00110 175 23 O 1S 0.06475 0.00070 0.04407 -0.00370 -0.00156 176 2S -0.10617 -0.00380 -0.05087 -0.01057 -0.00142 177 2PX 0.02636 0.03824 0.08533 -0.02036 -0.05881 178 2PY 0.11866 -0.00653 0.04333 0.00945 -0.01565 179 2PZ -0.06095 0.01065 -0.06015 -0.00701 -0.07940 180 3S -0.67989 -0.02124 -0.59362 0.06507 0.02060 181 3PX 0.07978 0.01270 0.08338 -0.06232 -0.06440 182 3PY 0.19618 0.00186 0.16047 0.02384 -0.00333 183 3PZ -0.09306 0.05946 -0.08921 -0.02066 -0.10309 184 4XX 0.03118 -0.00429 0.01704 -0.00915 0.00571 185 4YY 0.00539 -0.00135 0.01319 -0.00744 -0.00240 186 4ZZ 0.02321 -0.00053 0.02016 -0.00535 -0.00957 187 4XY -0.00152 0.00283 0.00348 -0.00568 0.00113 188 4XZ -0.01007 0.00778 -0.00479 0.01006 0.00477 189 4YZ 0.00258 0.00068 -0.00060 -0.00049 0.00114 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17746 0.18605 1 1 C 1S 0.01317 0.01663 0.05167 0.00933 -0.02701 2 2S -0.01277 -0.02707 -0.07387 -0.05209 0.02306 3 2PX -0.01518 -0.01539 0.03884 -0.01951 0.03701 4 2PY 0.02649 0.03857 0.06012 0.00291 -0.05875 5 2PZ 0.01339 -0.00079 -0.09052 0.05588 0.04585 6 3S -0.23186 -0.28190 -0.98513 -0.06272 0.43175 7 3PX 0.00155 -0.03108 0.16765 -0.07016 0.01286 8 3PY 0.15317 0.19003 0.02671 0.03023 -0.12365 9 3PZ 0.01168 -0.01075 -0.38688 0.12218 0.06301 10 4XX -0.00023 0.00269 0.00222 0.00544 0.00181 11 4YY -0.00129 -0.00179 0.00014 -0.00691 0.00045 12 4ZZ 0.00412 -0.00061 0.00303 -0.00483 -0.01049 13 4XY 0.00198 -0.00874 -0.00116 -0.00308 0.00413 14 4XZ -0.00624 -0.00216 -0.00125 0.00144 0.00566 15 4YZ 0.00482 0.00658 0.00155 0.00384 0.01011 16 2 C 1S 0.01301 0.01670 -0.05176 0.00908 -0.02700 17 2S -0.01244 -0.02715 0.07420 -0.05168 0.02314 18 2PX -0.01327 -0.01526 -0.03867 -0.01977 0.03709 19 2PY -0.02640 -0.03877 0.06021 -0.00262 0.05867 20 2PZ 0.01442 -0.00085 0.09031 0.05632 0.04580 21 3S -0.23066 -0.28359 0.98603 -0.05818 0.42992 22 3PX 0.00433 -0.03094 -0.16741 -0.07110 0.01252 23 3PY -0.15327 -0.18999 0.02697 -0.02965 0.12446 24 3PZ 0.01467 -0.01100 0.38638 0.12423 0.06361 25 4XX -0.00028 0.00270 -0.00223 0.00544 0.00182 26 4YY -0.00132 -0.00182 -0.00010 -0.00692 0.00044 27 4ZZ 0.00417 -0.00059 -0.00304 -0.00484 -0.01049 28 4XY -0.00192 0.00874 -0.00116 0.00306 -0.00414 29 4XZ -0.00619 -0.00217 0.00125 0.00144 0.00566 30 4YZ -0.00477 -0.00657 0.00154 -0.00383 -0.01010 31 3 C 1S -0.04531 -0.05845 -0.02847 -0.01733 0.03756 32 2S 0.06999 0.06892 0.02208 0.00506 -0.03996 33 2PX -0.03429 0.07518 -0.02981 0.03613 -0.09654 34 2PY 0.03747 0.07813 0.14606 0.00995 0.02393 35 2PZ -0.03553 -0.00051 -0.06714 -0.00625 0.03777 36 3S 0.66207 1.02623 0.65342 0.37579 -0.68302 37 3PX -0.13983 0.22409 0.02188 0.08388 -0.33938 38 3PY 0.22580 0.29825 0.38310 -0.04110 0.17026 39 3PZ -0.09742 -0.05390 -0.30894 0.04577 0.11980 40 4XX -0.00082 -0.00301 -0.00110 0.00553 0.00511 41 4YY 0.00121 -0.00441 -0.00835 -0.00338 -0.00750 42 4ZZ -0.00887 -0.00403 0.00304 -0.00636 0.00997 43 4XY -0.00622 0.00341 0.00654 -0.00455 -0.00422 44 4XZ 0.00173 0.00348 -0.00370 0.00432 -0.00187 45 4YZ -0.00437 0.00152 -0.00846 0.00224 0.00145 46 4 C 1S -0.04502 -0.05852 0.02857 -0.01725 0.03738 47 2S 0.06962 0.06900 -0.02216 0.00511 -0.03971 48 2PX -0.03238 0.07508 0.02976 0.03619 -0.09664 49 2PY -0.03741 -0.07865 0.14586 -0.00933 -0.02439 50 2PZ -0.03408 -0.00056 0.06739 -0.00603 0.03753 51 3S 0.65698 1.02762 -0.65517 0.37311 -0.68056 52 3PX -0.13662 0.22397 -0.02204 0.08347 -0.33927 53 3PY -0.22559 -0.29987 0.38217 0.04231 -0.17248 54 3PZ -0.09555 -0.05422 0.30916 0.04734 0.11872 55 4XX -0.00066 -0.00301 0.00107 0.00551 0.00509 56 4YY 0.00117 -0.00444 0.00834 -0.00332 -0.00752 57 4ZZ -0.00892 -0.00400 -0.00297 -0.00636 0.00997 58 4XY 0.00610 -0.00343 0.00652 0.00457 0.00419 59 4XZ 0.00174 0.00346 0.00368 0.00434 -0.00186 60 4YZ 0.00433 -0.00151 -0.00846 -0.00228 -0.00145 61 5 H 1S 0.01350 -0.01266 0.02305 -0.01689 -0.06911 62 2S 0.14597 0.20759 0.87417 -0.11244 -0.42984 63 6 H 1S 0.01335 -0.01259 -0.02315 -0.01700 -0.06911 64 2S 0.14424 0.20886 -0.87435 -0.11701 -0.42999 65 7 H 1S 0.00270 -0.03406 -0.05458 -0.01247 -0.01788 66 2S -0.53378 -0.74948 -0.85850 -0.10006 0.03892 67 8 H 1S 0.00240 -0.03428 0.05451 -0.01221 -0.01811 68 2S -0.53119 -0.75232 0.85816 -0.09689 0.03502 69 9 C 1S 0.01691 0.03888 0.06422 0.03509 -0.03916 70 2S -0.02992 -0.02771 -0.07228 -0.03382 0.03714 71 2PX 0.15800 -0.05558 -0.01631 -0.05492 -0.03717 72 2PY 0.00018 -0.07113 0.09858 -0.04437 0.04702 73 2PZ 0.16107 -0.07803 0.02010 0.05222 0.03211 74 3S -0.20944 -0.75280 -1.06739 -0.65974 0.71155 75 3PX 0.37871 -0.04593 -0.01512 -0.00006 -0.24636 76 3PY -0.13180 -0.31241 0.25814 -0.20804 0.22643 77 3PZ 0.41060 -0.23322 0.12187 0.12106 0.22637 78 4XX 0.00226 0.00160 -0.00061 -0.00513 -0.00199 79 4YY -0.00563 0.00171 0.01865 -0.00103 0.00096 80 4ZZ 0.00605 0.00610 -0.00711 0.01325 -0.00685 81 4XY -0.00889 -0.00608 -0.00269 -0.00093 0.00491 82 4XZ -0.00388 -0.00511 0.00338 -0.00540 0.01150 83 4YZ -0.00483 0.01145 0.00140 -0.00219 -0.00463 84 10 H 1S 0.03937 -0.01055 -0.01436 0.05407 -0.00014 85 2S 0.75430 0.04375 0.33934 0.55060 -0.13869 86 11 H 1S -0.03797 -0.00371 0.00978 -0.02972 0.02809 87 2S -0.61783 0.52206 0.28359 0.24428 -0.12030 88 12 C 1S 0.01725 0.03909 -0.06439 0.03490 -0.03883 89 2S -0.03026 -0.02797 0.07249 -0.03358 0.03672 90 2PX 0.15771 -0.05579 0.01594 -0.05502 -0.03753 91 2PY -0.00035 0.07068 0.09849 0.04479 -0.04713 92 2PZ 0.16199 -0.07819 -0.02080 0.05212 0.03189 93 3S -0.21535 -0.75594 1.07016 -0.65626 0.70657 94 3PX 0.37717 -0.04665 0.01365 -0.00062 -0.24799 95 3PY 0.12976 0.31124 0.25725 0.20900 -0.22656 96 3PZ 0.41379 -0.23353 -0.12357 0.12087 0.22580 97 4XX 0.00215 0.00161 0.00063 -0.00510 -0.00200 98 4YY -0.00553 0.00177 -0.01862 -0.00109 0.00102 99 4ZZ 0.00612 0.00608 0.00703 0.01327 -0.00683 100 4XY 0.00890 0.00608 -0.00270 0.00092 -0.00489 101 4XZ -0.00391 -0.00510 -0.00334 -0.00544 0.01151 102 4YZ 0.00478 -0.01146 0.00138 0.00220 0.00464 103 13 H 1S -0.03841 -0.00359 -0.00954 -0.02974 0.02813 104 2S -0.61822 0.52393 -0.28232 0.24346 -0.11677 105 14 H 1S 0.03964 -0.01069 0.01401 0.05413 -0.00008 106 2S 0.75866 0.04422 -0.34340 0.54994 -0.13742 107 15 C 1S 0.00329 0.04574 0.00022 -0.09951 -0.01801 108 2S 0.00359 -0.08262 -0.00038 0.16286 0.02232 109 2PX -0.12754 -0.25894 -0.00103 0.20275 -0.14231 110 2PY 0.00049 -0.00025 0.14256 0.00048 -0.00006 111 2PZ -0.01904 -0.09245 -0.00012 -0.17899 -0.37205 112 3S -0.00180 -0.50669 -0.00224 1.09621 0.18559 113 3PX -0.33565 -0.73018 -0.00296 0.62709 -0.39844 114 3PY 0.00087 -0.00063 0.31295 0.00105 -0.00025 115 3PZ -0.07147 -0.20998 -0.00017 -0.55685 -1.04643 116 4XX -0.00235 -0.00812 0.00000 -0.00408 -0.00232 117 4YY -0.00325 0.01760 0.00003 -0.01307 -0.01217 118 4ZZ 0.00158 -0.00658 0.00000 0.00481 0.01538 119 4XY 0.00000 0.00002 -0.00825 -0.00003 0.00001 120 4XZ -0.00581 -0.00770 -0.00006 0.02567 0.00742 121 4YZ 0.00005 -0.00001 0.00885 0.00001 -0.00003 122 16 C 1S 0.01069 -0.01985 -0.02824 -0.04017 0.02165 123 2S -0.00654 0.04543 0.04845 0.05391 -0.04678 124 2PX 0.10383 -0.11947 0.07349 -0.04077 0.02473 125 2PY -0.01144 -0.04764 0.00609 -0.08503 0.07705 126 2PZ -0.11732 0.10415 -0.05478 -0.02641 0.01247 127 3S -0.11199 0.11580 0.30073 0.77151 -0.31488 128 3PX 0.29152 -0.22778 0.24026 -0.10543 0.04002 129 3PY 0.07340 -0.00829 -0.17500 -0.40444 0.13431 130 3PZ -0.30048 0.20487 -0.23297 -0.09379 0.01502 131 4XX 0.00514 -0.00508 -0.00196 -0.00811 0.00137 132 4YY -0.00738 0.00156 -0.01035 0.00817 0.00172 133 4ZZ 0.00020 -0.00045 0.00075 -0.00129 -0.00030 134 4XY 0.00581 -0.01665 -0.00397 -0.00032 0.00091 135 4XZ -0.00601 0.00649 -0.00027 0.01395 -0.00121 136 4YZ -0.01847 0.01318 0.00496 -0.00328 -0.00892 137 17 C 1S 0.01093 -0.01991 0.02843 -0.03987 0.02159 138 2S -0.00695 0.04554 -0.04867 0.05342 -0.04661 139 2PX 0.10176 -0.11924 -0.07362 -0.04101 0.02500 140 2PY 0.01134 0.04753 0.00554 0.08504 -0.07700 141 2PZ -0.11907 0.10405 0.05536 -0.02556 0.01239 142 3S -0.11415 0.11622 -0.30481 0.76764 -0.31506 143 3PX 0.28806 -0.22731 -0.24040 -0.10722 0.04077 144 3PY -0.07225 0.00868 -0.17734 0.40342 -0.13308 145 3PZ -0.30358 0.20437 0.23417 -0.09069 0.01442 146 4XX 0.00519 -0.00509 0.00199 -0.00808 0.00135 147 4YY -0.00737 0.00156 0.01032 0.00824 0.00169 148 4ZZ 0.00026 -0.00045 -0.00074 -0.00129 -0.00028 149 4XY -0.00589 0.01666 -0.00393 0.00030 -0.00089 150 4XZ -0.00596 0.00650 0.00021 0.01393 -0.00121 151 4YZ 0.01843 -0.01319 0.00492 0.00334 0.00891 152 18 H 1S 0.01299 -0.01573 0.00002 0.01770 0.08548 153 2S 0.20428 0.72187 0.00244 -0.08755 1.35020 154 19 H 1S -0.04899 0.05131 -0.00349 -0.05494 -0.01605 155 2S -0.37209 0.20949 -0.47607 -0.74375 0.29753 156 20 H 1S -0.04906 0.05132 0.00388 -0.05485 -0.01606 157 2S -0.37334 0.20845 0.48112 -0.73862 0.29632 158 21 H 1S -0.00340 -0.05623 -0.00013 0.01123 -0.01466 159 2S -0.41125 -0.74437 -0.00245 -0.11550 -1.05465 160 22 O 1S -0.03819 0.00163 -0.01872 0.06942 0.00898 161 2S 0.05739 -0.01164 0.01227 -0.09098 -0.02122 162 2PX 0.10378 -0.10882 -0.05690 0.00138 0.09374 163 2PY 0.07632 0.04629 0.04522 -0.22146 -0.06607 164 2PZ -0.03895 0.13124 0.02928 0.00776 -0.00004 165 3S 0.48437 0.02040 0.28868 -0.92345 -0.10041 166 3PX 0.21265 -0.16680 -0.05280 -0.02629 0.20395 167 3PY 0.17409 0.11611 0.09612 -0.42253 -0.14267 168 3PZ -0.06358 0.22469 0.06219 0.02182 0.02637 169 4XX -0.00814 0.00390 -0.01308 0.02580 0.00142 170 4YY -0.00992 -0.00424 -0.00658 0.01808 0.00158 171 4ZZ -0.01330 -0.00245 -0.01274 0.03064 -0.00312 172 4XY -0.00024 0.00279 0.00091 -0.01120 -0.00682 173 4XZ -0.00498 -0.00642 0.00317 0.00716 0.00852 174 4YZ -0.00384 -0.00462 -0.00295 0.00495 -0.00580 175 23 O 1S -0.03807 0.00156 0.01846 0.06952 0.00893 176 2S 0.05730 -0.01158 -0.01197 -0.09101 -0.02122 177 2PX 0.10458 -0.10902 0.05682 0.00166 0.09350 178 2PY -0.07601 -0.04658 0.04437 0.22157 0.06592 179 2PZ -0.03848 0.13133 -0.02897 0.00759 0.00010 180 3S 0.48268 0.02139 -0.28511 -0.92522 -0.09947 181 3PX 0.21353 -0.16704 0.05295 -0.02616 0.20368 182 3PY -0.17356 -0.11664 0.09450 0.42301 0.14229 183 3PZ -0.06303 0.22488 -0.06160 0.02161 0.02665 184 4XX -0.00815 0.00385 0.01299 0.02588 0.00138 185 4YY -0.00986 -0.00426 0.00651 0.01815 0.00155 186 4ZZ -0.01316 -0.00249 0.01259 0.03069 -0.00316 187 4XY 0.00025 -0.00278 0.00087 0.01122 0.00682 188 4XZ -0.00504 -0.00640 -0.00320 0.00717 0.00853 189 4YZ 0.00383 0.00462 -0.00291 -0.00499 0.00581 56 57 58 59 60 V V V V V Eigenvalues -- 0.19399 0.20105 0.20492 0.24264 0.24356 1 1 C 1S 0.03360 -0.07086 0.01959 0.02500 0.01624 2 2S -0.07490 0.13380 -0.00817 -0.02918 -0.02991 3 2PX 0.01841 -0.06345 0.03726 0.00675 0.03344 4 2PY 0.04176 -0.02056 0.04219 -0.07019 0.11835 5 2PZ -0.06614 0.04105 -0.05709 -0.08123 -0.09742 6 3S -0.35130 0.57246 -0.43568 -0.56313 -0.51117 7 3PX 0.18194 -0.46515 0.05274 0.15803 0.31300 8 3PY 0.24638 -0.34520 0.20339 -0.28814 0.41807 9 3PZ -0.38966 0.56858 -0.08165 -0.34610 -0.40971 10 4XX -0.00325 -0.00007 0.00028 -0.00184 -0.00020 11 4YY 0.00176 -0.01706 0.00037 0.01404 0.00941 12 4ZZ 0.00321 -0.00278 0.00444 -0.00770 -0.01100 13 4XY -0.00129 0.00465 -0.00363 -0.00063 0.00448 14 4XZ 0.00114 0.00201 -0.00175 0.00633 0.01012 15 4YZ 0.00244 -0.00579 -0.00416 0.00540 0.00678 16 2 C 1S -0.03362 0.07098 0.01901 -0.02382 0.01787 17 2S 0.07487 -0.13390 -0.00709 0.02689 -0.03172 18 2PX -0.01861 0.06377 0.03689 -0.00442 0.03487 19 2PY 0.04170 -0.02090 -0.04205 -0.07839 -0.11346 20 2PZ 0.06590 -0.04154 -0.05650 0.07409 -0.10389 21 3S 0.35184 -0.57563 -0.42995 0.52630 -0.54779 22 3PX -0.18140 0.46572 0.04923 -0.13516 0.32617 23 3PY 0.24665 -0.34689 -0.20100 -0.31671 -0.39890 24 3PZ 0.38889 -0.56955 -0.07679 0.31585 -0.43772 25 4XX 0.00323 0.00007 0.00029 0.00181 -0.00036 26 4YY -0.00175 0.01706 0.00024 -0.01336 0.01033 27 4ZZ -0.00321 0.00279 0.00444 0.00689 -0.01145 28 4XY -0.00130 0.00467 0.00360 -0.00097 -0.00438 29 4XZ -0.00114 -0.00200 -0.00175 -0.00557 0.01057 30 4YZ 0.00247 -0.00577 0.00421 0.00492 -0.00718 31 3 C 1S 0.03154 -0.05085 -0.04979 -0.02207 0.03404 32 2S -0.05356 0.10522 0.06653 0.02782 -0.03798 33 2PX 0.02312 -0.02583 0.06363 0.00308 -0.16194 34 2PY 0.02488 0.10998 0.03880 -0.03724 0.20810 35 2PZ 0.04453 0.02298 -0.03743 -0.05638 0.10041 36 3S -0.26599 0.43740 0.83242 0.53156 -0.63435 37 3PX -0.09875 -0.32143 0.06352 -0.04737 -0.70357 38 3PY -0.14351 0.81705 0.14870 -0.14451 1.02052 39 3PZ -0.01845 -0.05988 -0.08969 -0.22016 0.49041 40 4XX 0.00813 -0.00184 -0.00987 0.00012 0.00495 41 4YY -0.00369 0.00089 0.00073 0.01211 0.00122 42 4ZZ 0.00299 -0.00889 -0.00050 -0.01501 -0.00173 43 4XY -0.00487 -0.00626 0.00614 -0.00775 -0.00477 44 4XZ -0.00291 0.00991 -0.00117 0.00513 0.00073 45 4YZ -0.00386 0.00691 -0.00611 -0.00639 0.00251 46 4 C 1S -0.03138 0.05059 -0.05014 0.02458 0.03243 47 2S 0.05337 -0.10486 0.06719 -0.03063 -0.03607 48 2PX -0.02324 0.02606 0.06348 -0.01473 -0.16098 49 2PY 0.02501 0.10966 -0.03953 -0.05156 -0.20550 50 2PZ -0.04458 -0.02317 -0.03720 0.06317 0.09648 51 3S 0.26289 -0.43336 0.83553 -0.57835 -0.59350 52 3PX 0.09863 0.32107 0.06215 -0.00329 -0.70648 53 3PY -0.14334 0.81542 -0.15420 -0.21563 -1.00967 54 3PZ 0.01844 0.06013 -0.08945 0.25470 0.47637 55 4XX -0.00812 0.00179 -0.00989 0.00029 0.00493 56 4YY 0.00371 -0.00090 0.00072 -0.01201 0.00213 57 4ZZ -0.00299 0.00890 -0.00055 0.01484 -0.00281 58 4XY -0.00487 -0.00631 -0.00613 -0.00739 0.00542 59 4XZ 0.00290 -0.00991 -0.00110 -0.00506 0.00113 60 4YZ -0.00387 0.00695 0.00604 -0.00655 -0.00223 61 5 H 1S 0.02125 -0.03308 0.02730 -0.02591 -0.02316 62 2S 0.72910 -1.09912 0.45177 0.34481 0.84700 63 6 H 1S -0.02112 0.03319 0.02708 0.02423 -0.02488 64 2S -0.72838 1.10271 0.44246 -0.28397 0.87517 65 7 H 1S 0.01770 -0.02940 -0.01668 0.06498 -0.01230 66 2S 0.23947 -1.09347 -0.51149 0.05474 -0.92740 67 8 H 1S -0.01762 0.02924 -0.01705 -0.06566 -0.00729 68 2S -0.23798 1.09000 -0.51897 -0.11794 -0.92264 69 9 C 1S -0.08780 -0.01909 0.00816 0.02268 -0.04453 70 2S 0.08621 -0.03224 -0.01091 -0.01187 0.02682 71 2PX 0.14724 0.10579 0.07221 0.15041 -0.09747 72 2PY 0.04503 -0.05447 -0.00286 -0.10583 0.04429 73 2PZ 0.04639 0.06537 -0.08681 0.20853 0.04580 74 3S 1.47222 0.84539 -0.08740 -0.45555 1.01268 75 3PX 0.50001 0.16001 0.16639 0.74342 -0.70596 76 3PY -0.03209 -0.55640 -0.09180 -0.30637 0.25339 77 3PZ 0.21346 0.44572 -0.29640 0.74154 0.51205 78 4XX -0.00864 0.00156 0.00971 0.00593 -0.01408 79 4YY -0.00892 -0.00364 -0.00164 -0.00523 0.00206 80 4ZZ -0.00589 0.00079 -0.00679 0.00605 0.00464 81 4XY 0.00330 0.00139 -0.01022 0.00535 0.00889 82 4XZ 0.00411 -0.00332 -0.00429 -0.00421 0.02212 83 4YZ 0.00132 0.00436 0.01343 0.00396 -0.00921 84 10 H 1S -0.01612 0.02355 -0.06130 0.05372 0.06061 85 2S -0.34041 0.39602 -0.36474 1.26165 0.05069 86 11 H 1S -0.02802 0.00759 0.01015 -0.01749 0.04128 87 2S -1.18382 -0.40833 -0.00650 -0.73220 0.11472 88 12 C 1S 0.08778 0.01908 0.00823 -0.02580 -0.04340 89 2S -0.08624 0.03219 -0.01129 0.01370 0.02646 90 2PX -0.14725 -0.10536 0.07230 -0.15664 -0.08759 91 2PY 0.04489 -0.05462 0.00315 -0.10906 -0.03403 92 2PZ -0.04650 -0.06611 -0.08691 -0.20460 0.06075 93 3S -1.47154 -0.84442 -0.08540 0.52683 0.98911 94 3PX -0.50019 -0.15910 0.16533 -0.79110 -0.65657 95 3PY -0.03299 -0.55681 0.09450 -0.32447 -0.21889 96 3PZ -0.21334 -0.44705 -0.29582 -0.70267 0.56430 97 4XX 0.00862 -0.00151 0.00973 -0.00696 -0.01360 98 4YY 0.00893 0.00364 -0.00165 0.00534 0.00145 99 4ZZ 0.00589 -0.00085 -0.00676 -0.00565 0.00519 100 4XY 0.00327 0.00144 0.01023 0.00471 -0.00920 101 4XZ -0.00409 0.00332 -0.00429 0.00579 0.02178 102 4YZ 0.00133 0.00428 -0.01345 0.00461 0.00890 103 13 H 1S 0.02801 -0.00741 0.01034 0.02035 0.04023 104 2S 1.18360 0.40875 -0.00440 0.73827 0.06656 105 14 H 1S 0.01622 -0.02394 -0.06124 -0.04907 0.06475 106 2S 0.34089 -0.39909 -0.36393 -1.25326 0.14266 107 15 C 1S 0.00015 -0.00029 -0.09246 -0.00049 -0.01458 108 2S -0.00025 0.00050 0.16662 0.00066 0.02134 109 2PX -0.00004 0.00022 0.09378 0.00124 0.03317 110 2PY 0.01933 0.01879 -0.00011 -0.03369 0.00091 111 2PZ 0.00065 -0.00026 -0.04561 0.00367 0.10003 112 3S -0.00186 0.00386 1.24108 0.00658 0.19823 113 3PX -0.00017 0.00096 0.37441 0.00585 0.16002 114 3PY -0.10650 0.14111 -0.00072 -0.01085 -0.00059 115 3PZ 0.00189 -0.00093 -0.19011 0.00863 0.23557 116 4XX -0.00001 0.00004 0.01384 -0.00009 -0.00173 117 4YY 0.00004 -0.00007 -0.02296 0.00013 0.00290 118 4ZZ -0.00003 0.00003 0.00630 -0.00021 -0.00559 119 4XY -0.00137 0.00060 0.00000 -0.00014 0.00003 120 4XZ -0.00004 0.00004 0.01222 -0.00004 -0.00113 121 4YZ -0.00517 -0.00182 -0.00001 0.00365 -0.00014 122 16 C 1S -0.03669 -0.03624 0.05731 0.04352 -0.01169 123 2S 0.03319 0.06951 -0.09212 -0.09017 0.02366 124 2PX -0.05381 0.01207 0.04310 0.04821 -0.03810 125 2PY 0.02941 -0.01705 0.16558 -0.01120 -0.02308 126 2PZ -0.14412 -0.08242 0.03833 0.13014 0.03523 127 3S 0.78267 0.33989 -0.92244 -0.66987 0.12156 128 3PX 0.08244 0.12448 0.05222 -0.08621 0.02960 129 3PY 0.18718 -0.34311 0.40999 -0.09386 -0.01019 130 3PZ -0.34448 -0.24184 0.06146 0.45934 0.01811 131 4XX 0.00081 -0.00413 0.00228 0.00525 -0.00352 132 4YY -0.01158 -0.01006 0.00203 0.00870 0.00122 133 4ZZ -0.00061 0.00139 0.00316 -0.00407 0.00025 134 4XY 0.00147 -0.00022 0.01146 -0.00037 -0.00579 135 4XZ 0.00299 0.00036 -0.00398 -0.00706 0.00082 136 4YZ 0.00509 0.00543 -0.00233 -0.00446 0.00372 137 17 C 1S 0.03658 0.03663 0.05704 -0.04446 -0.00862 138 2S -0.03299 -0.07020 -0.09149 0.09187 0.01730 139 2PX 0.05388 -0.01187 0.04318 -0.05114 -0.03494 140 2PY 0.02968 -0.01821 -0.16537 -0.00879 0.02404 141 2PZ 0.14387 0.08277 0.03753 -0.12743 0.04400 142 3S -0.78097 -0.34610 -0.92035 0.68059 0.07344 143 3PX -0.08205 -0.12417 0.05317 0.08805 0.02243 144 3PY 0.18766 -0.34610 -0.40682 -0.09095 0.01896 145 3PZ 0.34433 0.24217 0.05882 -0.45760 0.04996 146 4XX -0.00081 0.00415 0.00224 -0.00551 -0.00317 147 4YY 0.01156 0.01006 0.00196 -0.00860 0.00185 148 4ZZ 0.00061 -0.00137 0.00318 0.00406 -0.00004 149 4XY 0.00148 -0.00028 -0.01145 0.00010 0.00580 150 4XZ -0.00300 -0.00038 -0.00397 0.00715 0.00036 151 4YZ 0.00508 0.00546 0.00228 -0.00471 -0.00342 152 18 H 1S -0.00014 0.00005 0.00788 -0.00148 -0.04048 153 2S -0.00139 -0.00098 -0.49381 -0.01581 -0.43973 154 19 H 1S -0.02481 -0.02100 0.00545 0.03981 0.00147 155 2S -0.57298 -0.65737 0.85650 0.70351 -0.04899 156 20 H 1S 0.02487 0.02102 0.00530 -0.03983 0.00430 157 2S 0.57115 0.66334 0.85089 -0.70930 -0.00085 158 21 H 1S -0.00002 0.00014 0.04982 -0.00022 -0.00446 159 2S 0.00163 -0.00122 -0.26540 0.00675 0.17472 160 22 O 1S -0.00026 -0.00064 0.00819 0.00120 0.00924 161 2S 0.00351 -0.00885 -0.00029 0.01518 -0.02859 162 2PX 0.02385 -0.02768 0.15041 0.01835 -0.05821 163 2PY -0.03213 -0.00625 -0.14775 0.03130 -0.00862 164 2PZ 0.02516 0.03195 -0.11276 -0.04707 -0.01579 165 3S -0.00534 0.05758 -0.14952 -0.09598 -0.05699 166 3PX 0.05524 -0.04993 0.28492 -0.03268 -0.07191 167 3PY -0.03947 0.04176 -0.28984 0.00650 -0.01715 168 3PZ 0.02815 0.06458 -0.23008 -0.05105 -0.02514 169 4XX -0.00249 -0.00367 0.00274 0.00239 0.00248 170 4YY -0.00300 -0.00133 0.00828 0.00863 -0.00386 171 4ZZ 0.00794 -0.00101 0.00480 -0.00039 -0.00019 172 4XY 0.00520 0.00068 0.00006 -0.00492 0.00135 173 4XZ -0.00317 -0.00124 0.00604 0.00456 -0.00225 174 4YZ -0.00420 -0.00001 0.00568 0.00377 0.00011 175 23 O 1S 0.00011 0.00070 0.00817 -0.00047 0.00928 176 2S -0.00328 0.00879 -0.00039 -0.01734 -0.02741 177 2PX -0.02427 0.02862 0.15005 -0.02291 -0.05710 178 2PY -0.03289 -0.00529 0.14784 0.03169 0.00625 179 2PZ -0.02509 -0.03265 -0.11232 0.04611 -0.01864 180 3S 0.00729 -0.05856 -0.14867 0.09103 -0.06344 181 3PX -0.05608 0.05179 0.28439 0.02670 -0.07471 182 3PY -0.04099 0.04375 0.28953 0.00747 0.01627 183 3PZ -0.02802 -0.06593 -0.22926 0.04965 -0.02787 184 4XX 0.00244 0.00368 0.00271 -0.00218 0.00262 185 4YY 0.00297 0.00137 0.00826 -0.00891 -0.00323 186 4ZZ -0.00799 0.00103 0.00476 0.00040 -0.00021 187 4XY 0.00518 0.00068 -0.00007 -0.00499 -0.00098 188 4XZ 0.00313 0.00129 0.00603 -0.00474 -0.00193 189 4YZ -0.00419 -0.00003 -0.00568 0.00376 -0.00039 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31328 0.32775 0.36083 1 1 C 1S 0.00936 0.04347 -0.06195 -0.02370 0.01306 2 2S -0.01324 -0.04302 0.03025 0.03290 -0.00371 3 2PX -0.11984 0.07681 0.04920 0.03558 0.01067 4 2PY -0.04950 -0.18626 -0.05235 0.01190 0.02891 5 2PZ 0.10870 0.02204 -0.14248 -0.04268 0.04884 6 3S -0.26112 -1.32288 2.00914 0.68588 -0.54340 7 3PX -0.36942 0.28274 0.38109 0.12981 -0.05801 8 3PY -0.30267 -1.33320 -0.74521 0.23206 -0.15264 9 3PZ 0.54079 -0.06706 -1.14883 -0.32872 0.41355 10 4XX 0.00399 -0.00615 0.00307 -0.00155 0.00583 11 4YY 0.00511 0.02127 0.00663 -0.00182 -0.00662 12 4ZZ -0.00856 -0.01211 -0.02171 0.00581 0.00079 13 4XY 0.00520 0.00122 0.01274 -0.00256 -0.00100 14 4XZ -0.00147 0.01739 0.00264 -0.00157 0.01059 15 4YZ -0.00434 0.00213 -0.03031 0.00039 -0.00275 16 2 C 1S -0.00958 -0.04256 -0.06256 0.02359 -0.01309 17 2S 0.01348 0.04255 0.03086 -0.03278 0.00373 18 2PX 0.11942 -0.07754 0.04790 -0.03539 -0.01066 19 2PY -0.04840 -0.18697 0.04955 0.01194 0.02889 20 2PZ -0.10815 -0.01992 -0.14267 0.04255 -0.04881 21 3S 0.26786 1.29397 2.02714 -0.68231 0.54416 22 3PX 0.36675 -0.28847 0.37625 -0.12910 0.05796 23 3PY -0.29849 -1.34372 0.72524 0.23351 -0.15223 24 3PZ -0.53845 0.08341 -1.14641 0.32679 -0.41395 25 4XX -0.00396 0.00611 0.00316 0.00156 -0.00583 26 4YY -0.00520 -0.02137 0.00631 0.00185 0.00663 27 4ZZ 0.00861 0.01244 -0.02152 -0.00584 -0.00080 28 4XY 0.00523 0.00138 -0.01273 -0.00260 -0.00101 29 4XZ 0.00137 -0.01742 0.00240 0.00158 -0.01059 30 4YZ -0.00425 0.00169 0.03035 0.00045 -0.00274 31 3 C 1S -0.00755 -0.05410 0.05294 -0.01460 0.00336 32 2S 0.02700 0.05870 -0.04646 -0.00770 0.05228 33 2PX -0.03138 0.17803 0.08316 0.03449 0.01090 34 2PY -0.05533 -0.03022 0.11825 0.01633 -0.00557 35 2PZ -0.03139 0.00975 -0.23074 0.00403 0.01697 36 3S -0.14552 1.38175 -1.50098 0.48499 -0.40527 37 3PX 0.08156 0.68097 0.55239 -0.03351 0.04578 38 3PY -0.16974 -0.09047 0.85434 -0.25395 0.19868 39 3PZ -0.41036 -0.16758 -1.39385 0.19533 -0.21410 40 4XX 0.00225 -0.00918 -0.00155 0.01278 -0.00580 41 4YY -0.00495 0.01938 -0.00150 -0.00766 0.00221 42 4ZZ 0.00122 -0.01640 0.01041 -0.00637 0.00628 43 4XY 0.01348 0.00899 0.00613 -0.01141 -0.01238 44 4XZ -0.00318 0.01234 0.00199 -0.00071 -0.00371 45 4YZ -0.01961 -0.01484 -0.01659 0.00289 -0.00761 46 4 C 1S 0.00733 0.05332 0.05372 0.01470 -0.00334 47 2S -0.02672 -0.05804 -0.04721 0.00758 -0.05231 48 2PX 0.03299 -0.17942 0.08070 -0.03424 -0.01078 49 2PY -0.05373 -0.02856 -0.11865 0.01623 -0.00549 50 2PZ 0.03036 -0.00653 -0.23089 -0.00452 -0.01712 51 3S 0.14924 -1.35992 -1.52207 -0.48773 0.40461 52 3PX -0.07455 -0.68953 0.54284 0.03439 -0.04547 53 3PY -0.16197 -0.07856 -0.85579 -0.25524 0.19864 54 3PZ 0.40483 0.18712 -1.39273 -0.19775 0.21372 55 4XX -0.00230 0.00922 -0.00139 -0.01276 0.00581 56 4YY 0.00493 -0.01934 -0.00181 0.00765 -0.00221 57 4ZZ -0.00117 0.01621 0.01067 0.00638 -0.00628 58 4XY 0.01345 0.00909 -0.00601 -0.01142 -0.01237 59 4XZ 0.00316 -0.01237 0.00181 0.00071 0.00371 60 4YZ -0.01955 -0.01507 0.01641 0.00291 -0.00761 61 5 H 1S -0.01208 -0.06729 0.07471 -0.00947 -0.02509 62 2S -0.73218 -0.17012 0.17781 0.14621 -0.17445 63 6 H 1S 0.01236 0.06623 0.07569 0.00961 0.02512 64 2S 0.72495 0.16755 0.17966 -0.14611 0.17435 65 7 H 1S -0.03878 0.08110 -0.01988 -0.03616 0.00341 66 2S 0.08567 -0.13248 -0.41232 -0.05239 -0.10800 67 8 H 1S 0.03885 -0.08078 -0.02120 0.03611 -0.00348 68 2S -0.07808 0.13764 -0.41075 0.05207 0.10834 69 9 C 1S 0.05960 0.01658 0.01257 0.00699 0.00838 70 2S -0.05787 -0.02185 -0.01010 0.01205 -0.01310 71 2PX 0.14327 0.11246 0.01385 -0.09742 -0.00183 72 2PY 0.29623 -0.15911 -0.06966 -0.02772 -0.01757 73 2PZ -0.02892 -0.22644 -0.02620 0.02885 0.03896 74 3S -1.11485 -0.25208 -0.51250 -0.31983 -0.07783 75 3PX 0.59187 0.51131 0.11213 -0.07379 0.06506 76 3PY 1.32024 -0.62871 -0.30540 -0.10529 -0.09034 77 3PZ -0.15922 -0.94760 0.14943 0.00516 0.14690 78 4XX -0.00648 -0.00254 -0.00218 -0.01203 0.00277 79 4YY 0.02614 -0.00975 0.01122 -0.00065 -0.00020 80 4ZZ -0.01183 0.01317 -0.00864 0.01074 0.00126 81 4XY 0.00492 0.00289 -0.02328 -0.00289 -0.00109 82 4XZ -0.00510 -0.01269 0.00477 -0.00759 -0.00045 83 4YZ -0.00351 -0.00337 0.00080 0.00125 -0.00082 84 10 H 1S -0.04699 0.01715 -0.03031 0.05323 0.00449 85 2S -0.27016 -0.57049 0.20823 0.25690 0.22478 86 11 H 1S -0.04851 -0.01491 -0.04382 -0.03542 0.00838 87 2S -0.64405 0.21783 0.05877 0.27844 -0.02781 88 12 C 1S -0.05918 -0.01680 0.01239 -0.00698 -0.00837 89 2S 0.05758 0.02198 -0.00987 -0.01217 0.01308 90 2PX -0.14268 -0.11266 0.01245 0.09771 0.00190 91 2PY 0.29660 -0.16005 0.06696 -0.02789 -0.01764 92 2PZ 0.02803 0.22681 -0.02287 -0.02860 -0.03892 93 3S 1.10506 0.26058 -0.50992 0.31919 0.07735 94 3PX -0.58682 -0.51339 0.10565 0.07419 -0.06479 95 3PY 1.32262 -0.63288 0.29507 -0.10464 -0.09021 96 3PZ 0.15307 0.94559 0.16397 -0.00478 -0.14692 97 4XX 0.00655 0.00255 -0.00217 0.01204 -0.00278 98 4YY -0.02615 0.00957 0.01142 0.00062 0.00020 99 4ZZ 0.01182 -0.01302 -0.00885 -0.01074 -0.00126 100 4XY 0.00505 0.00250 0.02331 -0.00286 -0.00107 101 4XZ 0.00490 0.01264 0.00494 0.00763 0.00043 102 4YZ -0.00358 -0.00340 -0.00085 0.00122 -0.00083 103 13 H 1S 0.04811 0.01575 -0.04360 0.03543 -0.00842 104 2S 0.64326 -0.21931 0.05414 -0.27880 0.02791 105 14 H 1S 0.04634 -0.01688 -0.03070 -0.05345 -0.00451 106 2S 0.27022 0.56713 0.21709 -0.25622 -0.22457 107 15 C 1S 0.00006 0.00000 0.00013 0.00000 0.00000 108 2S -0.00009 0.00013 -0.01903 -0.00006 -0.00003 109 2PX -0.00016 0.00010 -0.01405 0.00000 -0.00003 110 2PY -0.06301 -0.01110 0.00005 -0.06473 0.29540 111 2PZ -0.00052 0.00029 -0.04374 -0.00005 0.00007 112 3S -0.00089 0.00006 -0.00766 -0.00002 -0.00004 113 3PX -0.00064 -0.00006 0.00355 0.00004 0.00000 114 3PY -0.18089 -0.05541 0.00050 -0.85624 -0.19917 115 3PZ -0.00121 0.00060 -0.08602 -0.00045 -0.00013 116 4XX 0.00001 0.00000 -0.00003 -0.00001 0.00000 117 4YY -0.00002 0.00004 -0.00696 0.00001 -0.00001 118 4ZZ 0.00002 0.00001 -0.00002 -0.00001 0.00000 119 4XY 0.00488 0.00229 0.00000 0.00644 -0.01143 120 4XZ 0.00001 -0.00004 0.00440 0.00001 0.00000 121 4YZ -0.00273 0.00203 0.00002 -0.01036 0.01192 122 16 C 1S 0.00428 -0.01442 -0.00834 -0.00866 -0.11226 123 2S -0.01695 0.01373 0.02881 -0.03131 0.11063 124 2PX 0.03065 -0.02553 -0.00735 0.18346 -0.15334 125 2PY 0.02948 0.02695 0.00349 0.24382 0.19575 126 2PZ 0.02054 -0.08398 -0.04259 -0.09675 0.21345 127 3S 0.04183 0.32660 0.19302 0.97586 2.60200 128 3PX 0.13811 0.15931 0.05305 0.73812 -1.05227 129 3PY 0.18330 0.14301 -0.09985 1.66681 2.06217 130 3PZ 0.02676 -0.20669 0.00736 -0.26977 0.88794 131 4XX 0.00317 0.00033 0.00189 0.01003 0.00556 132 4YY -0.00320 -0.00574 0.00557 -0.02375 -0.02722 133 4ZZ -0.00165 -0.00127 -0.00294 0.00218 0.01325 134 4XY 0.00078 -0.00137 -0.00811 -0.00445 -0.00113 135 4XZ -0.00402 0.00171 -0.00486 -0.01470 0.00925 136 4YZ -0.00219 -0.00020 -0.00149 -0.00159 -0.00574 137 17 C 1S -0.00425 0.01461 -0.00815 0.00862 0.11224 138 2S 0.01696 -0.01428 0.02850 0.03134 -0.11061 139 2PX -0.03014 0.02581 -0.00666 -0.18373 0.15320 140 2PY 0.02930 0.02674 -0.00362 0.24394 0.19599 141 2PZ -0.02114 0.08454 -0.04146 0.09694 -0.21332 142 3S -0.04172 -0.33052 0.19041 -0.97509 -2.60170 143 3PX -0.13782 -0.16006 0.05192 -0.73837 1.05189 144 3PY 0.18366 0.14092 0.09838 1.66677 2.06293 145 3PZ -0.02717 0.20675 0.01010 0.27061 -0.88689 146 4XX -0.00314 -0.00036 0.00191 -0.01002 -0.00557 147 4YY 0.00321 0.00566 0.00560 0.02375 0.02722 148 4ZZ 0.00163 0.00132 -0.00291 -0.00220 -0.01325 149 4XY 0.00073 -0.00151 0.00809 -0.00443 -0.00111 150 4XZ 0.00400 -0.00165 -0.00491 0.01472 -0.00925 151 4YZ -0.00214 -0.00020 0.00150 -0.00157 -0.00571 152 18 H 1S 0.00019 -0.00003 0.00599 0.00001 0.00000 153 2S 0.00211 -0.00094 0.14194 0.00020 0.00012 154 19 H 1S -0.00360 -0.02762 0.00621 0.01366 -0.07848 155 2S 0.12554 -0.28317 -0.28089 0.40208 1.20100 156 20 H 1S 0.00358 0.02758 0.00663 -0.01380 0.07843 157 2S -0.12682 0.28838 -0.27554 -0.40293 -1.20129 158 21 H 1S 0.00004 -0.00004 0.00643 -0.00002 -0.00001 159 2S -0.00081 0.00036 -0.05353 -0.00005 -0.00001 160 22 O 1S 0.00127 -0.00124 0.00154 -0.02358 0.03926 161 2S -0.00456 -0.01809 -0.00391 0.05425 -0.03343 162 2PX 0.04236 0.00288 0.00282 0.21622 -0.16467 163 2PY -0.01422 0.00255 -0.02428 -0.06550 -0.02555 164 2PZ -0.04512 -0.00860 -0.00929 -0.16648 0.12798 165 3S 0.00113 0.09571 -0.03444 0.26964 -0.84724 166 3PX 0.08069 0.05453 -0.00946 0.49682 -0.33964 167 3PY -0.03640 -0.01113 -0.00019 -0.17489 -0.32113 168 3PZ -0.08418 -0.02334 0.00662 -0.38034 0.18901 169 4XX 0.00168 -0.00601 -0.00194 -0.00129 0.01997 170 4YY -0.00166 -0.00750 0.00099 -0.00968 -0.00063 171 4ZZ -0.00068 -0.00462 0.00167 0.00101 0.01926 172 4XY 0.00029 -0.00140 0.00134 0.01679 0.02191 173 4XZ -0.00027 -0.00128 0.00112 0.00127 0.01216 174 4YZ -0.00106 -0.00622 -0.00161 -0.01242 -0.01491 175 23 O 1S -0.00137 0.00119 0.00154 0.02360 -0.03924 176 2S 0.00486 0.01820 -0.00360 -0.05438 0.03337 177 2PX -0.04177 -0.00280 0.00319 -0.21632 0.16459 178 2PY -0.01430 0.00213 0.02445 -0.06558 -0.02545 179 2PZ 0.04518 0.00860 -0.00950 0.16655 -0.12799 180 3S -0.00052 -0.09486 -0.03551 -0.26979 0.84721 181 3PX -0.07997 -0.05417 -0.00933 -0.49687 0.33962 182 3PY -0.03672 -0.01118 0.00044 -0.17515 -0.32095 183 3PZ 0.08433 0.02307 0.00623 0.38041 -0.18918 184 4XX -0.00170 0.00602 -0.00186 0.00128 -0.01997 185 4YY 0.00170 0.00749 0.00107 0.00967 0.00063 186 4ZZ 0.00069 0.00459 0.00173 -0.00103 -0.01928 187 4XY 0.00030 -0.00138 -0.00139 0.01678 0.02191 188 4XZ 0.00029 0.00129 0.00114 -0.00127 -0.01214 189 4YZ -0.00106 -0.00624 0.00155 -0.01240 -0.01490 66 67 68 69 70 V V V V V Eigenvalues -- 0.43474 0.46752 0.47748 0.49765 0.50620 1 1 C 1S -0.08998 -0.00596 0.04287 -0.00797 -0.00085 2 2S 0.01926 -0.04010 -0.01751 -0.19425 -0.30776 3 2PX 0.08126 0.12743 -0.03943 0.13927 -0.10114 4 2PY 0.18044 0.10599 0.19269 -0.25976 0.08408 5 2PZ -0.05719 0.14370 0.19020 -0.08261 0.10656 6 3S 3.41729 0.02053 -1.73465 0.33431 0.32192 7 3PX 0.68933 -0.07604 -0.66871 -0.13676 0.12013 8 3PY 2.42087 -0.19778 1.47868 0.33307 -0.13729 9 3PZ -1.20541 -0.14582 2.31327 0.06516 -0.10526 10 4XX 0.00387 0.00136 -0.00376 0.01357 0.00823 11 4YY -0.01175 0.01167 -0.01617 -0.05876 -0.03020 12 4ZZ 0.00648 -0.02644 0.01394 -0.00083 -0.04216 13 4XY -0.00302 0.01027 0.00268 -0.00773 0.00107 14 4XZ -0.00318 0.00352 0.00365 0.01048 0.03042 15 4YZ 0.01015 -0.01758 -0.00501 0.01026 -0.00335 16 2 C 1S 0.09000 -0.00607 -0.04288 -0.00801 -0.00084 17 2S -0.01947 -0.03998 0.01764 -0.19422 -0.30783 18 2PX -0.08152 0.12763 0.03884 0.13938 -0.10158 19 2PY 0.18063 -0.10494 0.19299 0.25990 -0.08427 20 2PZ 0.05708 0.14272 -0.19072 -0.08265 0.10649 21 3S -3.41693 0.02557 1.73568 0.33574 0.32223 22 3PX -0.68822 -0.07364 0.66958 -0.13651 0.12031 23 3PY 2.42068 0.20753 1.47873 -0.33292 0.13579 24 3PZ 1.20589 -0.15572 -2.31325 0.06382 -0.10454 25 4XX -0.00385 0.00136 0.00374 0.01356 0.00822 26 4YY 0.01169 0.01176 0.01614 -0.05873 -0.03022 27 4ZZ -0.00647 -0.02649 -0.01385 -0.00084 -0.04214 28 4XY -0.00302 -0.01025 0.00270 0.00770 -0.00110 29 4XZ 0.00319 0.00350 -0.00361 0.01046 0.03044 30 4YZ 0.01014 0.01757 -0.00503 -0.01028 0.00333 31 3 C 1S -0.07683 0.00156 0.04905 0.00885 -0.00270 32 2S 0.05747 -0.12477 0.00526 0.00241 -0.00988 33 2PX 0.10954 0.16590 0.14234 -0.12239 0.03546 34 2PY -0.12457 0.05642 0.05990 -0.02641 -0.04090 35 2PZ -0.15270 -0.11023 -0.13099 0.06372 -0.26923 36 3S 2.19635 0.12470 -2.27306 -0.18000 -0.19243 37 3PX 0.77535 -0.23701 0.97838 0.26992 -0.14253 38 3PY -1.78155 -0.09354 1.05763 0.19109 0.14791 39 3PZ -0.19203 0.20705 -2.15254 -0.18871 0.39301 40 4XX -0.00351 -0.00553 -0.01499 -0.01418 0.02519 41 4YY -0.00197 0.00157 -0.00762 0.00443 -0.00750 42 4ZZ 0.01168 -0.00888 0.02364 0.01330 -0.01445 43 4XY 0.00463 0.00012 0.00362 0.02059 -0.01850 44 4XZ -0.00927 0.01175 0.00436 0.01328 0.00311 45 4YZ 0.01748 0.02109 -0.01261 -0.02548 0.01700 46 4 C 1S 0.07682 0.00138 -0.04903 0.00882 -0.00271 47 2S -0.05731 -0.12495 -0.00488 0.00239 -0.00972 48 2PX -0.10984 0.16516 -0.14336 -0.12245 0.03623 49 2PY -0.12450 -0.05637 0.06006 0.02651 0.04094 50 2PZ 0.15260 -0.10941 0.13079 0.06363 -0.26929 51 3S -2.19673 0.13395 2.27165 -0.17896 -0.19231 52 3PX -0.77585 -0.24265 -0.97737 0.26947 -0.14289 53 3PY -1.78170 0.09717 1.05701 -0.19058 -0.14759 54 3PZ 0.19114 0.21773 2.15116 -0.18757 0.39144 55 4XX 0.00354 -0.00547 0.01507 -0.01419 0.02520 56 4YY 0.00197 0.00161 0.00760 0.00441 -0.00748 57 4ZZ -0.01168 -0.00903 -0.02367 0.01331 -0.01442 58 4XY 0.00465 -0.00003 0.00362 -0.02063 0.01852 59 4XZ 0.00928 0.01174 -0.00440 0.01328 0.00310 60 4YZ 0.01753 -0.02114 -0.01251 0.02547 -0.01698 61 5 H 1S -0.04635 0.01068 0.05830 -0.08460 -0.11417 62 2S 0.98644 -0.04967 -0.49681 -0.01515 -0.02447 63 6 H 1S 0.04635 0.01047 -0.05826 -0.08458 -0.11412 64 2S -0.98644 -0.04833 0.49705 -0.01477 -0.02433 65 7 H 1S -0.08867 0.02972 -0.02515 0.01840 -0.05169 66 2S 0.72503 0.02300 -0.29812 -0.06063 -0.05036 67 8 H 1S 0.08872 0.02992 0.02490 0.01834 -0.05158 68 2S -0.72530 0.02362 0.29807 -0.06040 -0.05023 69 9 C 1S 0.05416 -0.00134 -0.00888 0.00335 -0.00075 70 2S 0.01823 -0.04012 -0.00055 -0.04735 -0.02164 71 2PX 0.11372 0.05505 0.10411 0.11641 -0.10721 72 2PY -0.04441 0.15932 -0.19087 -0.17200 0.16948 73 2PZ -0.04061 0.08116 -0.03960 -0.08785 -0.11226 74 3S -1.79429 0.13567 0.13851 0.04583 0.15475 75 3PX 1.34839 -0.03166 0.37632 -0.10916 0.06681 76 3PY 0.26179 -0.13532 -1.18380 0.18699 -0.20159 77 3PZ -1.16910 -0.13856 0.06922 0.13975 0.13646 78 4XX 0.01713 0.02609 0.01808 -0.00810 -0.00932 79 4YY -0.00315 -0.02823 -0.00713 0.02263 -0.03462 80 4ZZ -0.01092 -0.00285 -0.00916 -0.01596 0.04239 81 4XY 0.00191 0.00533 -0.00854 0.00666 -0.02815 82 4XZ -0.02374 -0.00136 0.00888 0.01613 -0.03099 83 4YZ 0.00130 0.01795 -0.00044 -0.00551 -0.01047 84 10 H 1S -0.06794 -0.05996 -0.05117 -0.02131 0.14997 85 2S -0.27911 -0.05157 0.24895 0.05005 -0.05863 86 11 H 1S -0.04327 0.07800 0.05805 0.00935 -0.14150 87 2S -0.26245 -0.06332 -0.04983 -0.05240 0.06773 88 12 C 1S -0.05416 -0.00135 0.00890 0.00335 -0.00072 89 2S -0.01818 -0.04003 0.00078 -0.04749 -0.02160 90 2PX -0.11378 0.05429 -0.10440 0.11662 -0.10704 91 2PY -0.04436 -0.15969 -0.18988 0.17179 -0.16983 92 2PZ 0.04033 0.08175 0.03954 -0.08793 -0.11215 93 3S 1.79444 0.13589 -0.13969 0.04624 0.15438 94 3PX -1.34954 -0.03435 -0.37546 -0.10965 0.06761 95 3PY 0.26183 0.12946 -1.18468 -0.18738 0.20259 96 3PZ 1.16789 -0.13774 -0.06832 0.13982 0.13593 97 4XX -0.01723 0.02597 -0.01822 -0.00814 -0.00931 98 4YY 0.00316 -0.02828 0.00733 0.02264 -0.03453 99 4ZZ 0.01102 -0.00272 0.00914 -0.01595 0.04233 100 4XY 0.00189 -0.00531 -0.00858 -0.00667 0.02814 101 4XZ 0.02370 -0.00135 -0.00896 0.01612 -0.03115 102 4YZ 0.00125 -0.01792 -0.00044 0.00548 0.01053 103 13 H 1S 0.04347 0.07767 -0.05857 0.00927 -0.14164 104 2S 0.26222 -0.06270 0.05036 -0.05246 0.06765 105 14 H 1S 0.06773 -0.05941 0.05131 -0.02131 0.14989 106 2S 0.27924 -0.05184 -0.24840 0.04988 -0.05862 107 15 C 1S 0.00000 0.00308 -0.00001 0.00516 0.01469 108 2S 0.00012 -0.27365 0.00068 -0.24892 -0.14808 109 2PX -0.00001 -0.26065 0.00076 -0.50210 -0.29237 110 2PY 0.12244 -0.00060 -0.26899 -0.00046 0.00021 111 2PZ -0.00003 0.27983 -0.00092 0.29435 0.07521 112 3S -0.00022 0.71541 -0.00188 0.69116 0.23222 113 3PX -0.00005 0.54094 -0.00163 1.12713 0.48608 114 3PY -0.07207 0.00097 0.31054 0.00069 -0.00047 115 3PZ 0.00032 -0.61837 0.00182 -0.51074 -0.00756 116 4XX 0.00003 -0.02517 0.00005 0.01835 0.01778 117 4YY -0.00002 0.02880 -0.00008 0.02630 0.00711 118 4ZZ 0.00000 0.00225 0.00000 -0.02403 -0.00679 119 4XY -0.00473 0.00002 0.01032 0.00001 -0.00002 120 4XZ 0.00000 0.00834 -0.00003 0.03347 -0.00594 121 4YZ 0.00694 0.00000 -0.00662 0.00001 0.00002 122 16 C 1S -0.00830 -0.00237 0.00930 0.00903 0.02237 123 2S 0.03430 -0.19166 -0.07538 -0.00250 -0.09938 124 2PX -0.06214 -0.00058 0.16641 -0.12291 0.11459 125 2PY -0.04205 -0.27008 0.07452 -0.04064 0.20916 126 2PZ 0.00909 0.27001 -0.02560 -0.09062 -0.22648 127 3S 0.09405 0.00490 0.03314 0.06768 0.16833 128 3PX 0.15093 -0.01415 -0.12715 0.22508 -0.04320 129 3PY -0.10872 0.34938 0.18562 -0.05178 -0.27230 130 3PZ -0.02293 -0.40595 -0.04199 0.01239 0.23002 131 4XX -0.00384 0.00283 -0.00464 0.01556 -0.00387 132 4YY 0.00451 -0.06330 -0.00869 -0.01638 0.00329 133 4ZZ 0.00231 0.02405 0.00884 0.01614 0.01562 134 4XY -0.00239 0.00324 0.00571 -0.01435 0.01633 135 4XZ 0.00191 0.02677 -0.00159 -0.00695 -0.01468 136 4YZ 0.00146 0.00084 -0.00469 0.01029 -0.00472 137 17 C 1S 0.00832 -0.00244 -0.00929 0.00907 0.02231 138 2S -0.03413 -0.19145 0.07609 -0.00247 -0.09946 139 2PX 0.06235 -0.00083 -0.16651 -0.12300 0.11383 140 2PY -0.04247 0.26991 0.07325 0.04091 -0.20893 141 2PZ -0.00961 0.27028 0.02432 -0.09058 -0.22667 142 3S -0.09417 0.00656 -0.03298 0.06640 0.16945 143 3PX -0.15076 -0.01479 0.12718 0.22546 -0.04172 144 3PY -0.10834 -0.35015 0.18711 0.05284 0.27206 145 3PZ 0.02335 -0.40511 0.04420 0.01208 0.23055 146 4XX 0.00382 0.00290 0.00461 0.01555 -0.00393 147 4YY -0.00445 -0.06329 0.00896 -0.01633 0.00328 148 4ZZ -0.00231 0.02402 -0.00895 0.01612 0.01558 149 4XY -0.00240 -0.00321 0.00573 0.01438 -0.01634 150 4XZ -0.00195 0.02674 0.00147 -0.00695 -0.01463 151 4YZ 0.00146 -0.00091 -0.00467 -0.01033 0.00471 152 18 H 1S -0.00005 0.07309 -0.00019 0.02586 -0.01977 153 2S -0.00017 0.01706 0.00001 -0.12019 -0.08809 154 19 H 1S -0.00242 -0.13722 0.00833 0.05454 0.10248 155 2S -0.21459 0.02791 0.26166 -0.20080 0.01983 156 20 H 1S 0.00266 -0.13718 -0.00764 0.05462 0.10231 157 2S 0.21462 0.02796 -0.26168 -0.20147 0.01983 158 21 H 1S 0.00007 -0.00373 -0.00005 0.20608 0.09982 159 2S 0.00003 -0.01418 -0.00002 0.14205 0.08848 160 22 O 1S 0.00406 0.01266 -0.00712 0.00148 -0.00874 161 2S -0.02484 -0.01901 0.00491 0.13395 0.11250 162 2PX -0.06829 -0.07193 0.06817 -0.05693 -0.00077 163 2PY 0.01790 0.07659 -0.02389 0.06553 0.15332 164 2PZ 0.01129 0.05523 -0.05005 0.00243 -0.09813 165 3S 0.00417 -0.27393 0.13931 -0.54995 -0.35379 166 3PX -0.02739 0.08591 0.02666 -0.02381 -0.04931 167 3PY 0.01197 -0.26454 0.01269 -0.21457 -0.07723 168 3PZ 0.00051 0.03503 0.00367 -0.05759 -0.01749 169 4XX 0.00127 0.03458 -0.00559 0.04660 0.00606 170 4YY -0.00845 -0.05692 0.00574 -0.01431 0.00596 171 4ZZ -0.00324 0.02017 -0.01038 0.06248 0.02921 172 4XY 0.00652 0.01776 -0.02280 0.02884 -0.00221 173 4XZ 0.00234 0.01745 0.00437 0.01177 0.03769 174 4YZ -0.00784 -0.01934 0.01916 -0.01529 -0.00196 175 23 O 1S -0.00410 0.01269 0.00706 0.00148 -0.00873 176 2S 0.02504 -0.01888 -0.00497 0.13394 0.11239 177 2PX 0.06841 -0.07200 -0.06786 -0.05704 -0.00088 178 2PY 0.01791 -0.07673 -0.02351 -0.06569 -0.15303 179 2PZ -0.01144 0.05528 0.04970 0.00237 -0.09807 180 3S -0.00404 -0.27530 -0.13763 -0.55000 -0.35314 181 3PX 0.02735 0.08568 -0.02710 -0.02367 -0.04954 182 3PY 0.01170 0.26486 0.01132 0.21454 0.07711 183 3PZ -0.00065 0.03522 -0.00380 -0.05753 -0.01745 184 4XX -0.00128 0.03462 0.00539 0.04660 0.00607 185 4YY 0.00854 -0.05692 -0.00550 -0.01436 0.00595 186 4ZZ 0.00325 0.02027 0.01025 0.06250 0.02921 187 4XY 0.00653 -0.01784 -0.02269 -0.02889 0.00220 188 4XZ -0.00232 0.01745 -0.00446 0.01177 0.03760 189 4YZ -0.00787 0.01935 0.01905 0.01527 0.00194 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56729 0.56855 1 1 C 1S 0.00199 -0.00170 -0.00280 0.01097 0.01691 2 2S -0.19568 0.04346 0.17906 -0.08283 0.10111 3 2PX -0.04502 -0.10365 0.26830 -0.05988 0.26802 4 2PY -0.00271 -0.06737 0.12467 0.22034 -0.26433 5 2PZ 0.09133 -0.13347 -0.00928 0.06899 0.01919 6 3S 0.27938 0.38935 -0.20546 -0.03152 -0.43082 7 3PX -0.00490 0.35888 -0.22299 -0.02085 -0.29557 8 3PY 0.00473 -0.08236 -0.17877 -0.24856 0.16297 9 3PZ -0.16383 -0.45048 0.08533 0.05012 0.17430 10 4XX 0.00037 -0.00583 -0.00380 -0.01136 -0.01285 11 4YY -0.02584 0.01612 0.04250 0.01404 0.05944 12 4ZZ 0.00103 0.00974 -0.01359 -0.00654 -0.01262 13 4XY -0.00184 0.00258 0.00137 -0.02279 -0.00876 14 4XZ 0.01175 -0.00220 0.02146 0.02807 -0.03008 15 4YZ -0.01748 0.00328 0.03169 0.02837 0.00649 16 2 C 1S 0.00199 0.00166 -0.00286 0.01140 -0.01651 17 2S -0.19573 -0.04126 0.17981 -0.07963 -0.10245 18 2PX -0.04489 0.10670 0.26760 -0.05082 -0.27031 19 2PY 0.00246 -0.06891 -0.12361 -0.21210 -0.27193 20 2PZ 0.09147 0.13317 -0.01093 0.06982 -0.01754 21 3S 0.27883 -0.39178 -0.20024 -0.04399 0.42963 22 3PX -0.00540 -0.36124 -0.21859 -0.03022 0.29516 23 3PY -0.00489 -0.08018 0.17962 0.24327 0.17159 24 3PZ -0.16279 0.45158 0.07931 0.05445 -0.17261 25 4XX 0.00040 0.00581 -0.00385 -0.01168 0.01244 26 4YY -0.02590 -0.01560 0.04277 0.01583 -0.05872 27 4ZZ 0.00104 -0.00995 -0.01353 -0.00704 0.01250 28 4XY 0.00183 0.00255 -0.00137 0.02308 -0.00794 29 4XZ 0.01179 0.00243 0.02137 0.02712 0.03087 30 4YZ 0.01748 0.00289 -0.03173 -0.02855 0.00536 31 3 C 1S 0.00482 -0.02002 0.00757 -0.03717 -0.00109 32 2S -0.00206 0.01701 0.10690 0.00258 -0.02090 33 2PX -0.12302 0.05289 0.04965 -0.08646 -0.22293 34 2PY -0.07522 -0.02663 -0.04982 -0.14078 -0.14159 35 2PZ -0.18805 -0.04320 0.00247 -0.13125 -0.30796 36 3S -0.37269 0.62544 0.03689 -0.03256 -0.84014 37 3PX 0.29081 -0.17934 0.04122 0.09600 0.35780 38 3PY 0.34296 -0.35248 -0.10959 -0.00677 0.67993 39 3PZ 0.36445 0.44864 0.10561 0.39516 0.52513 40 4XX -0.00612 0.00678 0.01509 0.02125 0.02057 41 4YY 0.02537 -0.00382 -0.02651 -0.05395 -0.01604 42 4ZZ -0.01151 -0.00324 0.04155 -0.00461 -0.02914 43 4XY 0.01820 -0.01642 -0.02429 0.04263 0.04529 44 4XZ 0.02493 0.00256 -0.03989 0.04043 0.03804 45 4YZ 0.01719 0.00375 0.01602 0.01783 0.00188 46 4 C 1S 0.00483 0.02012 0.00730 -0.03719 -0.00012 47 2S -0.00203 -0.01577 0.10702 0.00198 0.02182 48 2PX -0.12281 -0.05191 0.04937 -0.09433 0.21972 49 2PY 0.07516 -0.02610 0.05039 0.14552 -0.13585 50 2PZ -0.18787 0.04337 0.00157 -0.14073 0.30408 51 3S -0.37359 -0.62467 0.04407 -0.05843 0.83718 52 3PX 0.29110 0.17913 0.04044 0.10841 -0.35339 53 3PY -0.34321 -0.35110 0.11355 -0.01455 0.67753 54 3PZ 0.36360 -0.44778 0.11266 0.41190 -0.51297 55 4XX -0.00616 -0.00656 0.01521 0.02178 -0.01976 56 4YY 0.02539 0.00346 -0.02660 -0.05433 0.01406 57 4ZZ -0.01149 0.00376 0.04144 -0.00552 0.02914 58 4XY -0.01818 -0.01605 0.02441 -0.04408 0.04392 59 4XZ 0.02494 -0.00308 -0.03979 0.04159 -0.03675 60 4YZ -0.01718 0.00359 -0.01608 -0.01797 0.00131 61 5 H 1S -0.00724 0.05141 -0.15306 -0.14390 0.10968 62 2S -0.05269 0.24547 0.08068 0.02535 0.00737 63 6 H 1S -0.00737 -0.05326 -0.15239 -0.14066 -0.11461 64 2S -0.05314 -0.24440 0.08400 0.02599 -0.00601 65 7 H 1S 0.04380 -0.02738 -0.10593 -0.33147 -0.15750 66 2S -0.10895 0.10590 0.20292 0.16390 -0.16674 67 8 H 1S 0.04388 0.02608 -0.10654 -0.33622 0.14588 68 2S -0.10888 -0.10352 0.20428 0.15870 0.17192 69 9 C 1S 0.00240 0.01346 -0.00329 0.01164 0.00013 70 2S -0.12226 -0.03033 0.13359 -0.05178 -0.11734 71 2PX 0.23142 -0.04598 -0.17605 0.20235 0.26811 72 2PY 0.14053 0.06295 0.05181 -0.39085 -0.02245 73 2PZ -0.07573 0.01643 0.32993 -0.00012 -0.18631 74 3S 0.21786 -0.12675 -0.19022 0.34619 0.64484 75 3PX -0.29140 0.16552 0.20089 -0.22767 -0.65010 76 3PY -0.19343 0.18887 -0.08273 0.59152 -0.13738 77 3PZ 0.05039 -0.13426 -0.40329 -0.11141 0.47130 78 4XX 0.03042 -0.00471 0.04423 -0.00858 -0.00330 79 4YY -0.04409 0.00460 0.01151 0.05962 -0.00219 80 4ZZ 0.00277 0.00135 -0.03424 -0.03035 0.00931 81 4XY 0.00973 -0.00008 0.00462 -0.01487 -0.00138 82 4XZ 0.01669 -0.01691 -0.00210 -0.01251 0.00252 83 4YZ 0.01567 0.00121 0.03404 0.02811 0.00231 84 10 H 1S -0.00759 0.01490 -0.21324 -0.12862 0.08058 85 2S -0.03477 -0.03043 0.09148 -0.03855 0.05790 86 11 H 1S 0.10640 -0.03650 0.09742 -0.06912 -0.05047 87 2S -0.11145 -0.00485 -0.06515 0.02938 -0.00478 88 12 C 1S 0.00236 -0.01352 -0.00313 0.01159 0.00023 89 2S -0.12218 0.03208 0.13300 -0.05479 0.11574 90 2PX 0.23195 0.04345 -0.17646 0.21072 -0.26129 91 2PY -0.14003 0.06188 -0.05217 0.39240 -0.01049 92 2PZ -0.07505 -0.01258 0.32950 -0.00607 0.18608 93 3S 0.21782 0.12411 -0.19139 0.36419 -0.63399 94 3PX -0.29187 -0.16298 0.20237 -0.24727 0.64246 95 3PY 0.19387 0.19051 0.07968 -0.58890 -0.15495 96 3PZ 0.04953 0.12947 -0.40438 -0.09671 -0.47389 97 4XX 0.03035 0.00516 0.04426 -0.00852 0.00321 98 4YY -0.04417 -0.00452 0.01146 0.05940 0.00400 99 4ZZ 0.00288 -0.00165 -0.03424 -0.03002 -0.01035 100 4XY -0.00966 -0.00006 -0.00461 0.01480 -0.00075 101 4XZ 0.01673 0.01687 -0.00211 -0.01231 -0.00275 102 4YZ -0.01560 0.00084 -0.03410 -0.02826 0.00121 103 13 H 1S 0.10627 0.03758 0.09731 -0.07047 0.04851 104 2S -0.11139 0.00426 -0.06553 0.02822 0.00564 105 14 H 1S -0.00745 -0.01731 -0.21319 -0.12626 -0.08517 106 2S -0.03443 0.03173 0.09096 -0.03697 -0.05862 107 15 C 1S -0.01571 0.00000 -0.00333 -0.00075 0.00000 108 2S 0.12151 -0.00016 -0.01246 -0.01009 -0.00020 109 2PX 0.11661 -0.00076 -0.12528 0.07113 0.00110 110 2PY -0.00047 -0.82417 0.00495 0.00014 0.00471 111 2PZ -0.36150 -0.00008 -0.02201 0.03267 0.00135 112 3S -0.21599 0.00034 0.04205 0.02944 0.00041 113 3PX -0.13841 0.00239 0.42156 -0.24889 -0.00315 114 3PY 0.00093 1.43799 -0.00854 0.00003 -0.03123 115 3PZ 0.72989 0.00042 0.08337 -0.00075 -0.00272 116 4XX 0.02443 0.00004 0.01141 -0.00289 -0.00014 117 4YY -0.02581 0.00009 0.00402 0.00300 0.00013 118 4ZZ -0.03532 -0.00011 -0.01931 0.00187 0.00011 119 4XY 0.00004 0.05054 -0.00030 0.00004 -0.00016 120 4XZ 0.00924 0.00011 0.01999 -0.01902 -0.00022 121 4YZ -0.00003 -0.04403 0.00027 0.00003 -0.00230 122 16 C 1S -0.01616 -0.05048 0.00911 -0.01040 0.00678 123 2S -0.03203 0.13169 0.21241 -0.22515 0.21244 124 2PX -0.40213 -0.11079 -0.19755 0.02676 0.18705 125 2PY -0.14300 0.07229 0.12426 -0.01579 0.03606 126 2PZ -0.08819 0.09550 -0.10371 -0.03000 0.17669 127 3S -0.01727 0.86727 -0.19975 0.44878 -0.91742 128 3PX 0.47089 -0.19024 0.36626 -0.06174 -0.31902 129 3PY 0.24933 0.62557 -0.22843 -0.03858 -0.22978 130 3PZ 0.18967 0.20348 0.01382 0.09624 -0.76282 131 4XX -0.01052 -0.00212 -0.00609 0.01332 0.00432 132 4YY -0.01632 -0.00489 0.04130 -0.03077 -0.00154 133 4ZZ -0.00291 -0.00117 -0.00300 -0.01199 0.01958 134 4XY -0.03043 0.01463 -0.02998 -0.00227 -0.00483 135 4XZ 0.01497 0.01783 -0.02129 0.01835 -0.00490 136 4YZ 0.02093 -0.01048 0.01812 -0.04224 -0.00535 137 17 C 1S -0.01608 0.05061 0.00850 -0.01022 -0.00711 138 2S -0.03254 -0.12923 0.21429 -0.21846 -0.21836 139 2PX -0.40152 0.10936 -0.19770 0.03422 -0.18769 140 2PY 0.14278 0.07035 -0.12560 0.01369 0.03601 141 2PZ -0.08828 -0.09667 -0.10240 -0.02478 -0.17693 142 3S -0.01696 -0.86898 -0.19004 0.41967 0.93126 143 3PX 0.47050 0.19333 0.36140 -0.07580 0.31985 144 3PY -0.24966 0.62936 0.22062 0.04689 -0.22691 145 3PZ 0.18981 -0.20311 0.01552 0.07233 0.76438 146 4XX -0.01052 0.00205 -0.00605 0.01361 -0.00379 147 4YY -0.01631 0.00544 0.04121 -0.03101 0.00077 148 4ZZ -0.00291 0.00111 -0.00294 -0.01124 -0.02015 149 4XY 0.03045 0.01490 0.02982 0.00242 -0.00446 150 4XZ 0.01494 -0.01810 -0.02112 0.01814 0.00541 151 4YZ -0.02094 -0.01063 -0.01795 0.04242 -0.00394 152 18 H 1S -0.16134 -0.00004 -0.02210 -0.05174 -0.00010 153 2S -0.17190 -0.00051 -0.11403 0.01865 0.00134 154 19 H 1S 0.03610 -0.09867 0.11357 -0.14595 -0.02872 155 2S 0.10754 0.30699 -0.20785 0.04335 -0.19163 156 20 H 1S 0.03639 0.09985 0.11237 -0.14719 0.02392 157 2S 0.10795 -0.30965 -0.20387 0.03745 0.19127 158 21 H 1S 0.04586 0.00062 0.12056 -0.07489 -0.00110 159 2S 0.05400 0.00093 0.16414 -0.09763 -0.00143 160 22 O 1S 0.00249 0.00893 -0.00666 0.00560 -0.00416 161 2S -0.13372 -0.07652 -0.02367 -0.03673 -0.03543 162 2PX -0.08365 -0.00741 -0.09169 0.02298 -0.00229 163 2PY -0.17472 -0.25684 0.00047 0.05880 -0.00114 164 2PZ -0.05324 0.03624 -0.06555 -0.01221 0.01320 165 3S 0.51899 0.38385 0.17853 -0.07437 0.22976 166 3PX -0.02396 -0.26045 0.04471 -0.05630 0.14604 167 3PY 0.15385 0.05967 0.07092 -0.04919 0.04060 168 3PZ -0.10330 0.18208 -0.07869 0.06377 0.01483 169 4XX -0.02841 0.00645 -0.00677 -0.01910 0.00277 170 4YY -0.00293 0.00669 -0.01253 -0.00904 -0.01349 171 4ZZ -0.03588 -0.00758 -0.01444 -0.00269 -0.02054 172 4XY 0.01152 -0.04374 0.01232 -0.01091 0.00919 173 4XZ -0.04195 -0.04986 -0.01253 0.01201 0.00627 174 4YZ 0.00225 0.04329 -0.00668 -0.00112 0.00458 175 23 O 1S 0.00247 -0.00901 -0.00655 0.00548 0.00434 176 2S -0.13351 0.07649 -0.02459 -0.03798 0.03431 177 2PX -0.08350 0.00655 -0.09160 0.02313 0.00279 178 2PY 0.17430 -0.25730 0.00251 -0.05904 -0.00303 179 2PZ -0.05334 -0.03714 -0.06526 -0.01208 -0.01297 180 3S 0.51786 -0.38284 0.18265 -0.06811 -0.23218 181 3PX -0.02360 0.26088 0.04172 -0.05201 -0.14737 182 3PY -0.15351 0.05923 -0.07142 0.04804 0.04214 183 3PZ -0.10367 -0.18270 -0.07633 0.06486 -0.01284 184 4XX -0.02843 -0.00649 -0.00672 -0.01918 -0.00326 185 4YY -0.00291 -0.00689 -0.01245 -0.00947 0.01314 186 4ZZ -0.03586 0.00752 -0.01456 -0.00340 0.02045 187 4XY -0.01155 -0.04387 -0.01177 0.01070 0.00946 188 4XZ -0.04182 0.04978 -0.01303 0.01241 -0.00602 189 4YZ -0.00218 0.04335 0.00613 0.00089 0.00472 76 77 78 79 80 V V V V V Eigenvalues -- 0.57741 0.58339 0.60444 0.64148 0.65226 1 1 C 1S -0.01344 -0.05050 -0.03042 0.00332 -0.03092 2 2S -0.12310 -0.01356 -0.19531 -0.02909 0.13069 3 2PX 0.32032 0.09995 -0.27709 -0.13411 0.10207 4 2PY -0.14972 0.14139 -0.18673 0.06561 0.14914 5 2PZ 0.07960 0.01239 -0.40561 -0.02162 -0.00773 6 3S -0.00384 0.77101 0.37943 -0.49702 -0.24464 7 3PX -0.25736 0.21671 0.30118 0.02068 -0.09076 8 3PY 0.17188 -0.35397 0.16732 -0.14268 -0.13557 9 3PZ 0.00217 -0.88749 0.40669 0.36086 -0.06895 10 4XX 0.01136 0.02974 0.00596 -0.03237 0.02947 11 4YY -0.03082 -0.03938 -0.04446 0.01257 -0.03601 12 4ZZ -0.02269 -0.03142 -0.04511 0.00029 -0.01226 13 4XY 0.01593 -0.00222 -0.03362 0.00456 0.00279 14 4XZ 0.02262 0.01750 0.06158 0.05054 0.00264 15 4YZ -0.00238 -0.00415 0.00183 -0.04030 -0.01974 16 2 C 1S -0.01326 0.05062 -0.03042 0.00335 0.03095 17 2S -0.12347 0.01448 -0.19513 -0.02920 -0.13047 18 2PX 0.31879 -0.10108 -0.27713 -0.13488 -0.10192 19 2PY 0.14902 0.13955 0.18708 -0.06636 0.14887 20 2PZ 0.07958 -0.01226 -0.40580 -0.02143 0.00792 21 3S -0.00650 -0.77197 0.37891 -0.49791 0.24413 22 3PX -0.25769 -0.21613 0.30118 0.02104 0.09055 23 3PY -0.17324 -0.35177 -0.16723 0.14147 -0.13521 24 3PZ 0.00660 0.88767 0.40697 0.36294 0.06902 25 4XX 0.01127 -0.02988 0.00598 -0.03233 -0.02952 26 4YY -0.03088 0.03972 -0.04444 0.01245 0.03609 27 4ZZ -0.02249 0.03152 -0.04513 0.00036 0.01230 28 4XY -0.01599 -0.00206 0.03360 -0.00455 0.00279 29 4XZ 0.02266 -0.01753 0.06159 0.05053 -0.00262 30 4YZ 0.00238 -0.00431 -0.00186 0.04028 -0.01978 31 3 C 1S 0.00824 -0.00992 0.03065 -0.00595 -0.00888 32 2S -0.07992 0.11179 -0.14455 -0.17209 -0.06749 33 2PX 0.07930 -0.25049 0.10235 -0.27461 -0.31473 34 2PY 0.14553 -0.11090 0.00381 0.24107 0.06563 35 2PZ -0.00645 0.19038 -0.06364 -0.15605 0.23652 36 3S 0.20157 0.70253 0.25250 0.77440 0.14172 37 3PX -0.14683 0.13737 -0.19598 0.27223 0.48975 38 3PY -0.28435 -0.33204 0.19421 -1.08543 -0.21571 39 3PZ 0.01917 0.45095 -0.15125 0.44262 -0.34049 40 4XX -0.00353 -0.01463 0.01777 -0.01072 0.01086 41 4YY 0.01018 0.02446 -0.03891 0.03042 -0.01784 42 4ZZ 0.00046 0.00899 0.03844 -0.03229 -0.01264 43 4XY 0.00195 -0.00474 0.01608 0.01715 0.00578 44 4XZ -0.00724 -0.01840 -0.04761 -0.04025 0.01949 45 4YZ -0.00846 0.01554 -0.01421 0.02743 0.01704 46 4 C 1S 0.00832 0.00973 0.03062 -0.00587 0.00885 47 2S -0.08043 -0.11105 -0.14443 -0.17253 0.06747 48 2PX 0.08130 0.25003 0.10257 -0.27485 0.31442 49 2PY -0.14667 -0.10975 -0.00364 -0.24128 0.06565 50 2PZ -0.00608 -0.19053 -0.06371 -0.15632 -0.23634 51 3S 0.20102 -0.70342 0.25142 0.77473 -0.14123 52 3PX -0.14865 -0.13644 -0.19682 0.27362 -0.48961 53 3PY 0.28529 -0.33255 -0.19486 1.08620 -0.21513 54 3PZ 0.01361 -0.44970 -0.15071 0.43997 0.34044 55 4XX -0.00356 0.01469 0.01785 -0.01078 -0.01079 56 4YY 0.01013 -0.02469 -0.03895 0.03049 0.01779 57 4ZZ 0.00055 -0.00894 0.03837 -0.03228 0.01259 58 4XY -0.00178 -0.00485 -0.01609 -0.01704 0.00577 59 4XZ -0.00733 0.01854 -0.04754 -0.04033 -0.01951 60 4YZ 0.00854 0.01538 0.01423 -0.02741 0.01702 61 5 H 1S -0.04754 -0.14625 -0.30759 0.05643 -0.08635 62 2S -0.00629 0.28309 0.04337 -0.15358 0.00949 63 6 H 1S -0.04737 0.14603 -0.30755 0.05638 0.08639 64 2S -0.00799 -0.28295 0.04334 -0.15421 -0.00949 65 7 H 1S 0.06077 0.05009 -0.07387 0.09341 -0.11675 66 2S 0.05003 0.15913 -0.01188 0.42279 0.07390 67 8 H 1S 0.06123 -0.05149 -0.07408 0.09373 0.11658 68 2S 0.04985 -0.15837 -0.01212 0.42300 -0.07349 69 9 C 1S -0.00005 -0.00272 -0.01196 -0.00229 -0.03729 70 2S 0.03635 0.12843 0.05480 0.07929 0.24875 71 2PX -0.12105 -0.03844 -0.11932 -0.21729 0.04385 72 2PY -0.12085 -0.05606 0.14861 -0.16849 -0.47932 73 2PZ 0.05887 0.04793 0.08598 0.21675 0.01084 74 3S 0.05728 -0.53146 -0.03977 0.03095 -1.05632 75 3PX 0.14260 0.10630 0.21802 0.52425 -0.02347 76 3PY 0.25570 0.56021 -0.20134 0.54251 0.96213 77 3PZ -0.08359 -0.20868 -0.08057 -0.60039 -0.07394 78 4XX -0.01343 0.02270 0.01312 -0.01336 -0.00778 79 4YY 0.03285 -0.01083 -0.00052 0.05653 -0.04830 80 4ZZ -0.01158 0.00025 -0.01135 -0.02611 0.02995 81 4XY 0.01100 0.01281 -0.02698 0.05366 0.01242 82 4XZ -0.01646 0.01638 0.00454 -0.02885 0.02616 83 4YZ -0.01253 -0.00756 0.01785 -0.03215 -0.00869 84 10 H 1S -0.00659 -0.05062 -0.14251 -0.07552 -0.02161 85 2S -0.03255 -0.16472 0.03863 -0.30242 -0.15578 86 11 H 1S -0.04009 0.03048 -0.07824 -0.09919 -0.10809 87 2S 0.01197 -0.16748 -0.05687 -0.19288 -0.08487 88 12 C 1S -0.00004 0.00278 -0.01193 -0.00236 0.03727 89 2S 0.03639 -0.12850 0.05445 0.08021 -0.24874 90 2PX -0.12251 0.03950 -0.11879 -0.21864 -0.04370 91 2PY 0.12071 -0.05521 -0.14883 0.16982 -0.47916 92 2PZ 0.05888 -0.04769 0.08597 0.21624 -0.01035 93 3S 0.05657 0.53216 -0.03854 0.02724 1.05672 94 3PX 0.14598 -0.10771 0.21695 0.52881 0.02329 95 3PY -0.25374 0.55929 0.20128 -0.54450 0.96144 96 3PZ -0.08375 0.20749 -0.07948 -0.60011 0.07264 97 4XX -0.01344 -0.02255 0.01307 -0.01321 0.00776 98 4YY 0.03290 0.01092 -0.00051 0.05642 0.04838 99 4ZZ -0.01167 -0.00039 -0.01131 -0.02614 -0.02999 100 4XY -0.01098 0.01292 0.02701 -0.05375 0.01239 101 4XZ -0.01652 -0.01638 0.00453 -0.02880 -0.02614 102 4YZ 0.01246 -0.00770 -0.01784 0.03206 -0.00873 103 13 H 1S -0.03995 -0.03036 -0.07827 -0.09946 0.10748 104 2S 0.01259 0.16737 -0.05696 -0.19362 0.08488 105 14 H 1S -0.00675 0.05015 -0.14245 -0.07569 0.02153 106 2S -0.03215 0.16438 0.03914 -0.30325 0.15542 107 15 C 1S -0.01250 0.00001 -0.01153 0.01154 -0.00001 108 2S 0.04232 -0.00005 0.04495 -0.01702 0.00000 109 2PX 0.01593 0.00007 0.04406 -0.01700 0.00005 110 2PY -0.00037 -0.21120 0.00007 -0.00019 -0.09586 111 2PZ -0.36572 0.00063 -0.04327 -0.00078 -0.00005 112 3S 0.03328 -0.00003 0.05054 -0.02892 0.00006 113 3PX -0.27548 0.00056 -0.03826 0.01024 -0.00011 114 3PY 0.00046 0.45158 -0.00009 0.00032 0.13073 115 3PZ 1.29118 -0.00251 0.15849 -0.20080 0.00005 116 4XX 0.04969 -0.00011 -0.01284 0.00079 0.00000 117 4YY -0.02526 0.00005 0.01309 -0.03346 -0.00002 118 4ZZ -0.05579 0.00010 -0.00670 0.03670 0.00000 119 4XY -0.00002 -0.01618 0.00000 0.00002 0.02520 120 4XZ -0.03193 0.00008 -0.01735 0.01471 0.00002 121 4YZ 0.00000 0.00055 0.00002 -0.00005 -0.00611 122 16 C 1S -0.00504 -0.01887 -0.01927 0.00341 0.01563 123 2S -0.20353 -0.11034 -0.04269 0.03404 0.09975 124 2PX 0.23686 0.39677 -0.01105 0.03403 -0.21215 125 2PY -0.12501 0.31720 -0.14602 -0.16763 -0.17701 126 2PZ -0.07548 -0.15461 0.08152 -0.01523 0.12785 127 3S 0.02566 0.30764 -0.05253 -0.41024 -0.25466 128 3PX -0.44095 -1.05887 0.00800 -0.04949 0.67331 129 3PY 0.33519 -0.37666 0.28454 0.48489 0.49078 130 3PZ 0.07564 0.17435 -0.05261 0.15588 -0.40861 131 4XX -0.01885 0.03348 -0.00952 -0.01652 -0.03309 132 4YY -0.03859 -0.05528 -0.02142 -0.02426 0.03363 133 4ZZ 0.03302 0.01920 -0.01439 0.03803 0.00110 134 4XY 0.04565 0.00246 0.00040 -0.00159 -0.00182 135 4XZ 0.01875 -0.00195 0.00088 -0.00604 0.00505 136 4YZ 0.00043 -0.01100 -0.02297 0.05285 0.00688 137 17 C 1S -0.00499 0.01886 -0.01929 0.00342 -0.01564 138 2S -0.20389 0.11113 -0.04267 0.03391 -0.09967 139 2PX 0.23417 -0.39844 -0.01099 0.03392 0.21213 140 2PY 0.12670 0.31693 0.14613 0.16773 -0.17649 141 2PZ -0.07571 0.15538 0.08182 -0.01580 -0.12780 142 3S 0.02746 -0.30795 -0.05146 -0.41060 0.25389 143 3PX -0.43477 1.06189 0.00758 -0.04958 -0.67321 144 3PY -0.33708 -0.37566 -0.28580 -0.48378 0.48943 145 3PZ 0.07812 -0.17533 -0.05220 0.15700 0.40877 146 4XX -0.01897 -0.03339 -0.00955 -0.01642 0.03309 147 4YY -0.03836 0.05538 -0.02141 -0.02421 -0.03369 148 4ZZ 0.03285 -0.01935 -0.01437 0.03795 -0.00105 149 4XY -0.04567 0.00275 -0.00041 0.00160 -0.00175 150 4XZ 0.01877 0.00193 0.00084 -0.00603 -0.00504 151 4YZ -0.00054 -0.01090 0.02295 -0.05287 0.00683 152 18 H 1S -0.40207 0.00082 -0.09166 0.21870 0.00004 153 2S -0.55106 0.00112 -0.05833 0.05163 -0.00005 154 19 H 1S -0.05587 -0.14331 -0.13391 0.26199 0.13257 155 2S 0.23993 0.01089 0.14419 0.24893 -0.01266 156 20 H 1S -0.05525 0.14326 -0.13370 0.26167 -0.13246 157 2S 0.24040 -0.01172 0.14486 0.24895 0.01299 158 21 H 1S -0.01664 0.00007 -0.07618 0.06292 0.00002 159 2S 0.00494 0.00000 0.06595 -0.07342 -0.00009 160 22 O 1S -0.00123 0.00386 0.00515 -0.00495 -0.00861 161 2S -0.08940 -0.08037 -0.05343 0.11883 -0.04432 162 2PX -0.01801 0.04942 -0.02235 0.04578 -0.11196 163 2PY -0.00487 0.07570 -0.00744 -0.13902 -0.10020 164 2PZ -0.17068 -0.08544 -0.00030 0.05137 -0.06797 165 3S 0.25434 -0.22241 0.10621 -0.12859 0.58803 166 3PX -0.04904 -0.14591 0.03019 0.02262 0.20604 167 3PY 0.05154 -0.04007 -0.05573 -0.01716 0.08386 168 3PZ 0.01892 0.21011 -0.00443 -0.05298 -0.04324 169 4XX -0.03917 -0.06574 0.00071 0.03650 0.02552 170 4YY -0.01156 -0.01176 -0.01601 0.04069 -0.02552 171 4ZZ -0.02468 -0.02204 -0.01628 0.02938 -0.01946 172 4XY -0.01323 -0.03512 -0.00558 0.01754 0.00520 173 4XZ 0.02029 0.05736 -0.01478 0.00038 -0.03014 174 4YZ 0.02631 0.02749 -0.00191 -0.00662 -0.00986 175 23 O 1S -0.00123 -0.00385 0.00515 -0.00493 0.00860 176 2S -0.08899 0.08048 -0.05326 0.11885 0.04431 177 2PX -0.01831 -0.04954 -0.02228 0.04580 0.11197 178 2PY 0.00525 0.07580 0.00756 0.13871 -0.09996 179 2PZ -0.17035 0.08613 -0.00026 0.05156 0.06788 180 3S 0.25444 0.22230 0.10576 -0.12942 -0.58763 181 3PX -0.04903 0.14631 0.03004 0.02232 -0.20589 182 3PY -0.05161 -0.03980 0.05582 0.01732 0.08373 183 3PZ 0.01792 -0.21033 -0.00438 -0.05302 0.04327 184 4XX -0.03893 0.06589 0.00077 0.03646 -0.02549 185 4YY -0.01145 0.01170 -0.01597 0.04070 0.02554 186 4ZZ -0.02454 0.02212 -0.01623 0.02942 0.01945 187 4XY 0.01311 -0.03516 0.00558 -0.01751 0.00514 188 4XZ 0.02003 -0.05754 -0.01480 0.00039 0.03013 189 4YZ -0.02615 0.02762 0.00189 0.00666 -0.00983 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68822 0.70220 0.72661 0.74490 1 1 C 1S -0.04795 0.01719 0.00201 0.00038 0.00886 2 2S 0.12639 0.06656 -0.05045 0.08162 0.02106 3 2PX -0.13508 -0.42319 -0.01443 0.13866 0.29269 4 2PY 0.19554 -0.08412 -0.03305 0.00102 -0.18709 5 2PZ -0.18975 -0.34883 -0.12017 0.07271 0.04992 6 3S -0.50288 -0.34840 -0.03515 0.34848 0.17436 7 3PX 0.29698 0.68376 -0.11914 -0.27985 -0.51490 8 3PY -0.44209 -0.31255 -0.07685 -0.07518 -0.01047 9 3PZ 0.28043 0.75031 0.29596 -0.35292 -0.54422 10 4XX 0.01644 -0.01182 0.00422 0.00201 -0.00635 11 4YY -0.04246 0.01024 -0.00557 0.01330 0.02423 12 4ZZ -0.01833 0.01505 0.00462 0.00434 0.00584 13 4XY 0.00514 0.00650 -0.00815 -0.00170 0.00700 14 4XZ 0.05778 0.00055 0.02512 -0.01221 -0.00597 15 4YZ -0.00044 -0.00250 -0.04825 0.04324 -0.01849 16 2 C 1S 0.04788 -0.01719 0.00221 0.00041 -0.00885 17 2S -0.12612 -0.06679 -0.05109 0.08163 -0.02090 18 2PX 0.13528 0.42313 -0.01479 0.14042 -0.29238 19 2PY 0.19575 -0.08438 0.03390 0.00015 -0.18717 20 2PZ 0.18966 0.34859 -0.12005 0.07301 -0.04956 21 3S 0.50420 0.34748 -0.02998 0.34951 -0.17218 22 3PX -0.29659 -0.68433 -0.11818 -0.28290 0.51363 23 3PY -0.44248 -0.31189 0.07463 0.07540 -0.00984 24 3PZ -0.28161 -0.74911 0.29454 -0.35591 0.54265 25 4XX -0.01645 0.01180 0.00410 0.00196 0.00641 26 4YY 0.04245 -0.01024 -0.00540 0.01347 -0.02416 27 4ZZ 0.01834 -0.01511 0.00480 0.00429 -0.00590 28 4XY 0.00518 0.00651 0.00814 0.00167 0.00702 29 4XZ -0.05783 -0.00043 0.02497 -0.01224 0.00584 30 4YZ -0.00057 -0.00239 0.04822 -0.04316 -0.01871 31 3 C 1S -0.02398 -0.01021 0.01284 0.00825 -0.00399 32 2S 0.21616 0.01260 -0.15038 -0.17325 0.07424 33 2PX 0.08457 0.00026 -0.06716 -0.59006 0.27452 34 2PY -0.17611 0.01334 0.23130 -0.08310 0.13583 35 2PZ 0.20802 -0.06013 -0.01329 0.05850 0.22701 36 3S -0.95016 -0.32752 0.33600 0.47685 0.21130 37 3PX -0.18199 0.07941 0.55901 1.32757 -0.55664 38 3PY 0.63637 0.05300 -0.48145 0.30681 -0.41610 39 3PZ 0.05198 0.42315 0.15670 -0.51626 0.02416 40 4XX 0.00016 0.00200 -0.01480 0.02117 0.01912 41 4YY -0.03206 -0.00555 0.02516 -0.04982 -0.01526 42 4ZZ 0.01363 -0.00288 -0.00644 0.01241 0.01166 43 4XY 0.01091 -0.02181 0.01522 -0.00439 -0.02599 44 4XZ 0.05934 0.02621 0.00318 -0.00532 -0.01217 45 4YZ -0.01189 0.02137 0.00198 0.01392 0.01005 46 4 C 1S 0.02402 0.01019 0.01281 0.00824 0.00399 47 2S -0.21568 -0.01282 -0.15091 -0.17287 -0.07515 48 2PX -0.08408 -0.00031 -0.06628 -0.58869 -0.27704 49 2PY -0.17515 0.01280 -0.23238 0.08298 0.13618 50 2PZ -0.20795 0.05965 -0.01424 0.05949 -0.22657 51 3S 0.94823 0.32867 0.34098 0.47673 -0.20882 52 3PX 0.18094 -0.07869 0.55828 1.32425 0.56317 53 3PY 0.63338 0.05526 0.48690 -0.30672 -0.41721 54 3PZ -0.05329 -0.42138 0.15823 -0.51483 -0.02688 55 4XX -0.00010 -0.00202 -0.01488 0.02124 -0.01911 56 4YY 0.03197 0.00560 0.02525 -0.04983 0.01503 57 4ZZ -0.01355 0.00284 -0.00639 0.01240 -0.01156 58 4XY 0.01098 -0.02184 -0.01512 0.00443 -0.02591 59 4XZ -0.05936 -0.02624 0.00305 -0.00531 0.01221 60 4YZ -0.01182 0.02134 -0.00199 -0.01398 0.00997 61 5 H 1S -0.19301 0.06062 0.03708 -0.02416 0.10138 62 2S 0.10373 -0.21499 -0.22895 0.13286 0.00981 63 6 H 1S 0.19261 -0.06082 0.03782 -0.02365 -0.10153 64 2S -0.10279 0.21440 -0.22899 0.13313 -0.00950 65 7 H 1S -0.09467 -0.12880 0.06113 -0.10084 -0.14225 66 2S -0.06819 0.01425 0.13971 -0.04839 0.17939 67 8 H 1S 0.09445 0.12889 0.06134 -0.10150 0.14165 68 2S 0.06729 -0.01333 0.14152 -0.04847 -0.17937 69 9 C 1S 0.01882 -0.01040 0.00185 -0.02448 -0.00062 70 2S -0.30510 0.11418 -0.05976 0.09945 0.01200 71 2PX 0.32375 -0.02053 0.16862 -0.09200 -0.15507 72 2PY 0.22227 -0.36854 0.08689 0.30784 -0.06232 73 2PZ -0.23430 -0.01263 0.22205 0.10663 0.05437 74 3S 1.04999 -0.44164 -0.33289 -0.94861 -0.02557 75 3PX -1.12372 0.10524 -0.28195 0.30474 0.56416 76 3PY -0.74574 1.11344 -0.20511 -0.71348 0.54192 77 3PZ 0.84825 -0.13776 -0.55025 -0.31700 -0.28193 78 4XX -0.01823 0.02770 0.02100 -0.03599 0.01817 79 4YY 0.01636 -0.03547 -0.02750 -0.01592 -0.00889 80 4ZZ -0.00352 0.00767 -0.02033 0.01860 -0.01278 81 4XY -0.00308 0.00337 0.06726 -0.01660 -0.00223 82 4XZ 0.01609 -0.01570 0.03799 0.04080 -0.01611 83 4YZ 0.00429 0.00236 0.03283 -0.03011 0.00457 84 10 H 1S 0.11381 -0.09456 -0.09620 0.00775 -0.15143 85 2S 0.30002 -0.23460 -0.06075 -0.07210 -0.18947 86 11 H 1S 0.13441 -0.06996 0.29541 -0.21771 -0.00730 87 2S 0.30579 -0.21141 0.01068 0.11449 -0.27834 88 12 C 1S -0.01882 0.01043 0.00187 -0.02449 0.00053 89 2S 0.30521 -0.11408 -0.05898 0.09943 -0.01185 90 2PX -0.32435 0.02086 0.16752 -0.09210 0.15459 91 2PY 0.22211 -0.36819 -0.08581 -0.30730 -0.06369 92 2PZ 0.23334 0.01342 0.22239 0.10697 -0.05398 93 3S -1.04975 0.44173 -0.33743 -0.94778 0.02083 94 3PX 1.12513 -0.10606 -0.27628 0.30460 -0.56302 95 3PY -0.74502 1.11261 0.20022 0.71073 0.54557 96 3PZ -0.84495 0.13531 -0.55408 -0.31721 0.27976 97 4XX 0.01829 -0.02766 0.02111 -0.03593 -0.01830 98 4YY -0.01639 0.03553 -0.02768 -0.01592 0.00874 99 4ZZ 0.00354 -0.00770 -0.02021 0.01853 0.01282 100 4XY -0.00279 0.00319 -0.06716 0.01658 -0.00229 101 4XZ -0.01609 0.01566 0.03800 0.04067 0.01630 102 4YZ 0.00443 0.00225 -0.03283 0.03014 0.00466 103 13 H 1S -0.13525 0.07055 0.29509 -0.21720 0.00726 104 2S -0.30534 0.21096 0.00911 0.11367 0.27793 105 14 H 1S -0.11309 0.09427 -0.09671 0.00687 0.15100 106 2S -0.29991 0.23419 -0.06247 -0.07233 0.18972 107 15 C 1S -0.00002 0.00000 -0.00804 -0.00981 -0.00002 108 2S 0.00019 -0.00008 -0.17580 0.05897 0.00026 109 2PX -0.00003 0.00006 0.03549 0.02054 0.00000 110 2PY -0.02560 0.15669 -0.00009 0.00018 -0.04683 111 2PZ -0.00016 0.00014 0.13601 0.09845 0.00018 112 3S -0.00024 0.00019 0.39055 -0.09033 -0.00048 113 3PX 0.00058 -0.00024 -0.34303 -0.07451 0.00013 114 3PY -0.00629 -0.33056 0.00010 -0.00053 0.17253 115 3PZ 0.00021 -0.00050 -0.20088 -0.02314 0.00013 116 4XX -0.00002 -0.00003 -0.00917 0.02992 0.00011 117 4YY 0.00004 -0.00004 0.00406 0.01141 0.00008 118 4ZZ -0.00002 0.00006 -0.01042 -0.04309 -0.00016 119 4XY 0.00624 -0.01327 0.00001 0.00001 -0.01781 120 4XZ 0.00005 -0.00003 -0.04743 -0.00208 0.00001 121 4YZ 0.00033 0.01483 0.00000 0.00007 -0.00851 122 16 C 1S 0.00394 -0.00901 0.00053 -0.01501 -0.00039 123 2S -0.11077 -0.00398 -0.28703 -0.17629 -0.35699 124 2PX 0.14365 0.22369 0.07424 0.07191 0.31206 125 2PY -0.22117 -0.03607 0.16650 0.03733 -0.40482 126 2PZ 0.08143 0.01056 -0.25366 0.15331 0.18347 127 3S 0.89881 0.32591 0.83630 0.70315 2.01589 128 3PX -0.39245 -0.74867 -0.34182 -0.02945 -0.97966 129 3PY 1.01553 0.13636 -0.47541 -0.30450 1.27225 130 3PZ 0.22758 0.23847 0.52099 -0.06619 0.13400 131 4XX -0.03944 0.02217 0.04060 0.00755 -0.02621 132 4YY 0.04295 0.00872 -0.00937 -0.01600 0.05905 133 4ZZ -0.00580 -0.01292 -0.04713 -0.01618 -0.01614 134 4XY 0.00662 0.00320 0.03759 0.01205 0.01489 135 4XZ -0.01702 -0.01972 -0.00764 0.00605 0.00706 136 4YZ 0.00846 -0.00543 0.00229 -0.00772 -0.00130 137 17 C 1S -0.00394 0.00900 0.00048 -0.01498 0.00029 138 2S 0.11161 0.00377 -0.28679 -0.17750 0.35614 139 2PX -0.14431 -0.22370 0.07395 0.07295 -0.31168 140 2PY -0.22094 -0.03587 -0.16671 -0.03605 -0.40505 141 2PZ -0.08084 -0.01088 -0.25421 0.15449 -0.18277 142 3S -0.90060 -0.32596 0.83685 0.70969 -2.01197 143 3PX 0.39364 0.74854 -0.34190 -0.03216 0.97936 144 3PY 1.01525 0.13596 0.47555 0.30009 1.27450 145 3PZ -0.22843 -0.23766 0.52363 -0.06681 -0.13406 146 4XX 0.03940 -0.02213 0.04076 0.00738 0.02624 147 4YY -0.04287 -0.00878 -0.00943 -0.01581 -0.05910 148 4ZZ 0.00581 0.01292 -0.04713 -0.01617 0.01600 149 4XY 0.00672 0.00320 -0.03756 -0.01210 0.01482 150 4XZ 0.01700 0.01971 -0.00769 0.00607 -0.00699 151 4YZ 0.00847 -0.00549 -0.00225 0.00769 -0.00125 152 18 H 1S -0.00003 0.00015 -0.12323 -0.21946 -0.00066 153 2S -0.00009 0.00017 0.10965 0.14268 0.00045 154 19 H 1S 0.14035 -0.10078 0.01256 -0.08985 0.01430 155 2S 0.38813 0.17539 -0.08864 -0.20435 0.28991 156 20 H 1S -0.14070 0.10116 0.01237 -0.08922 -0.01517 157 2S -0.38824 -0.17492 -0.08811 -0.20381 -0.29113 158 21 H 1S 0.00014 -0.00015 -0.23679 -0.00129 0.00018 159 2S 0.00043 -0.00016 -0.23371 -0.07884 -0.00006 160 22 O 1S -0.00284 0.00805 0.01355 0.00480 0.00540 161 2S 0.07374 0.11224 -0.04418 0.00397 0.05529 162 2PX 0.02393 0.14153 0.19695 0.06814 0.06890 163 2PY -0.03393 0.08513 0.15267 0.00130 -0.00213 164 2PZ -0.02829 0.14837 0.09270 0.02200 0.02091 165 3S -0.21062 -0.64522 -0.49750 -0.15798 -0.46589 166 3PX -0.01309 -0.16337 -0.30065 -0.13357 -0.18221 167 3PY -0.06053 -0.12997 -0.18749 0.01656 -0.11590 168 3PZ 0.02639 -0.03785 0.03214 0.06036 0.12437 169 4XX 0.03081 0.01850 -0.06104 -0.01377 0.01533 170 4YY 0.00650 0.03780 -0.00692 0.00304 -0.00728 171 4ZZ 0.01123 0.02580 0.00992 0.01746 0.03420 172 4XY -0.00702 0.00034 -0.01214 0.00898 -0.02102 173 4XZ 0.00117 0.00501 0.03458 -0.00433 0.02189 174 4YZ 0.01539 0.00611 0.00543 0.01976 0.03995 175 23 O 1S 0.00282 -0.00804 0.01359 0.00480 -0.00537 176 2S -0.07394 -0.11218 -0.04396 0.00417 -0.05520 177 2PX -0.02440 -0.14132 0.19717 0.06825 -0.06867 178 2PY -0.03375 0.08528 -0.15272 -0.00100 -0.00227 179 2PZ 0.02812 -0.14821 0.09277 0.02178 -0.02077 180 3S 0.21214 0.64477 -0.49886 -0.15881 0.46498 181 3PX 0.01373 0.16323 -0.30143 -0.13390 0.18154 182 3PY -0.06086 -0.12973 0.18758 -0.01654 -0.11587 183 3PZ -0.02661 0.03770 0.03221 0.06096 -0.12417 184 4XX -0.03073 -0.01849 -0.06100 -0.01366 -0.01537 185 4YY -0.00660 -0.03777 -0.00678 0.00304 0.00723 186 4ZZ -0.01131 -0.02577 0.01001 0.01756 -0.03402 187 4XY -0.00705 0.00034 0.01211 -0.00894 -0.02105 188 4XZ -0.00132 -0.00497 0.03457 -0.00426 -0.02197 189 4YZ 0.01542 0.00614 -0.00541 -0.01993 0.03983 86 87 88 89 90 V V V V V Eigenvalues -- 0.77437 0.77589 0.80107 0.81625 0.83721 1 1 C 1S -0.02444 -0.00731 0.01749 0.00502 -0.00748 2 2S 0.25994 0.15421 -0.02659 -0.09620 0.09002 3 2PX 0.16749 0.05033 -0.07209 0.04894 -0.00805 4 2PY -0.22488 -0.08914 0.22558 -0.00326 -0.17163 5 2PZ -0.06788 -0.17917 -0.02988 0.06299 0.17534 6 3S -0.92624 -1.04251 -0.72115 -0.09015 -0.71721 7 3PX -0.23597 -0.31670 0.24943 -0.04798 0.00604 8 3PY 0.62376 0.29654 -0.76214 0.06221 0.37119 9 3PZ 0.09783 0.58598 0.72025 0.00123 -0.10020 10 4XX 0.02889 0.02150 0.00574 0.00486 0.03017 11 4YY -0.00482 0.00627 -0.03668 -0.01359 0.00338 12 4ZZ -0.01559 -0.03188 0.02475 -0.00333 -0.01811 13 4XY 0.02317 0.02832 -0.00232 0.01455 0.01638 14 4XZ 0.00725 -0.00820 -0.01959 -0.00606 0.00823 15 4YZ -0.01100 -0.07139 -0.00010 -0.00715 -0.01135 16 2 C 1S -0.02443 -0.00731 -0.01741 0.00495 -0.00867 17 2S 0.25980 0.15425 0.02585 -0.09552 0.10407 18 2PX 0.16752 0.05072 0.07181 0.04903 -0.01416 19 2PY 0.22483 0.08909 0.22520 0.00235 0.15682 20 2PZ -0.06825 -0.17897 0.03001 0.06310 0.17867 21 3S -0.92606 -1.04132 0.72346 -0.09471 -0.78265 22 3PX -0.23685 -0.31809 -0.24858 -0.04989 0.01405 23 3PY -0.62334 -0.29725 -0.76183 -0.06089 -0.36133 24 3PZ 0.09926 0.58507 -0.72123 0.00306 -0.09384 25 4XX 0.02886 0.02146 -0.00581 0.00488 0.03088 26 4YY -0.00481 0.00629 0.03657 -0.01368 0.00166 27 4ZZ -0.01562 -0.03181 -0.02457 -0.00333 -0.01700 28 4XY -0.02316 -0.02831 -0.00239 -0.01452 -0.01633 29 4XZ 0.00730 -0.00816 0.01951 -0.00602 0.00700 30 4YZ 0.01096 0.07137 -0.00012 0.00711 0.01179 31 3 C 1S 0.01089 -0.00134 0.01672 -0.00068 0.00593 32 2S 0.09219 -0.08403 -0.12665 0.01048 -0.10531 33 2PX 0.02804 -0.08373 -0.32147 -0.02372 0.06549 34 2PY -0.22300 0.17925 0.07854 0.12133 0.24868 35 2PZ -0.47299 -0.36100 -0.18614 0.04965 -0.05408 36 3S 0.06714 0.69076 0.48098 -0.06153 0.12525 37 3PX -0.29890 0.06519 1.31764 -0.10368 -0.25992 38 3PY 0.46151 -0.78035 -0.00274 -0.29158 -0.44397 39 3PZ 1.01964 1.07663 0.05657 0.12525 0.49482 40 4XX -0.01678 -0.01428 0.03172 0.00062 0.00375 41 4YY 0.00615 0.00631 -0.03083 0.00932 0.00793 42 4ZZ 0.02846 0.02282 0.01140 -0.00712 -0.00260 43 4XY 0.00317 -0.00159 -0.01622 -0.00781 -0.00095 44 4XZ -0.02540 0.00064 -0.02044 -0.00394 0.00132 45 4YZ -0.03541 -0.03396 0.00246 -0.00088 0.00477 46 4 C 1S 0.01087 -0.00136 -0.01672 -0.00061 0.00660 47 2S 0.09251 -0.08378 0.12670 0.01031 -0.10699 48 2PX 0.02881 -0.08249 0.32190 -0.02357 0.05505 49 2PY 0.22339 -0.17909 0.07920 -0.12059 -0.25243 50 2PZ -0.47316 -0.36112 0.18718 0.04966 -0.05358 51 3S 0.06405 0.68927 -0.48221 -0.06433 0.14361 52 3PX -0.30161 0.06109 -1.31955 -0.10557 -0.20960 53 3PY -0.46296 0.78054 -0.00547 0.28781 0.44008 54 3PZ 1.02052 1.07690 -0.05929 0.12280 0.44302 55 4XX -0.01685 -0.01439 -0.03165 0.00067 0.00639 56 4YY 0.00623 0.00639 0.03083 0.00932 0.00566 57 4ZZ 0.02841 0.02283 -0.01155 -0.00724 -0.00201 58 4XY -0.00317 0.00162 -0.01624 0.00783 0.00075 59 4XZ -0.02531 0.00069 0.02040 -0.00391 -0.00031 60 4YZ 0.03545 0.03402 0.00244 0.00094 -0.00513 61 5 H 1S -0.12616 0.09887 0.01211 0.07988 -0.05016 62 2S 0.21756 -0.27741 -0.47070 -0.04704 0.24357 63 6 H 1S -0.12622 0.09895 -0.01138 0.07957 -0.05339 64 2S 0.21689 -0.27715 0.47057 -0.04764 0.24862 65 7 H 1S 0.12346 0.01963 -0.00247 -0.02901 -0.05571 66 2S -0.25445 0.34064 0.11309 0.16272 0.22649 67 8 H 1S 0.12364 0.01998 0.00255 -0.02858 -0.05764 68 2S -0.25516 0.34041 -0.11496 0.16054 0.23249 69 9 C 1S 0.01173 0.00942 0.00094 -0.00944 -0.00544 70 2S 0.12290 -0.00061 -0.00283 -0.09013 -0.16903 71 2PX 0.11643 0.03556 -0.05225 -0.14366 -0.12586 72 2PY -0.07494 -0.10626 0.24781 -0.03193 -0.05617 73 2PZ -0.01780 0.06541 0.38496 -0.05044 -0.03625 74 3S 0.16337 0.15689 0.07032 0.44505 0.69246 75 3PX -0.52257 -0.12103 0.43146 0.35509 0.28103 76 3PY 0.05909 0.28125 -1.12840 0.28665 0.42838 77 3PZ 0.18177 -0.27596 -1.28714 0.04572 -0.05907 78 4XX 0.00890 -0.00266 -0.05172 -0.01194 -0.00901 79 4YY 0.01119 0.00950 0.02226 0.01218 0.00448 80 4ZZ 0.02031 0.00247 0.02571 -0.01604 -0.01789 81 4XY -0.03917 0.02415 -0.00044 0.00081 0.02309 82 4XZ -0.01470 0.00081 0.00202 -0.02254 -0.02925 83 4YZ 0.02350 0.00567 -0.01011 -0.02480 -0.02135 84 10 H 1S 0.11193 0.06546 0.19397 -0.06245 -0.06069 85 2S 0.13516 -0.17766 -0.55781 -0.11568 -0.23344 86 11 H 1S 0.04111 0.10049 -0.19386 -0.16072 -0.10059 87 2S 0.26928 -0.00752 0.37425 -0.21294 -0.26257 88 12 C 1S 0.01175 0.00946 -0.00099 -0.00947 -0.00597 89 2S 0.12244 -0.00088 0.00299 -0.09013 -0.15796 90 2PX 0.11717 0.03534 0.05214 -0.14455 -0.15113 91 2PY 0.07568 0.10693 0.24731 0.03189 0.04145 92 2PZ -0.01782 0.06425 -0.38615 -0.05226 -0.06014 93 3S 0.16487 0.15725 -0.06954 0.44654 0.67307 94 3PX -0.52607 -0.12049 -0.43163 0.35710 0.37363 95 3PY -0.06135 -0.28424 -1.12759 -0.28566 -0.35189 96 3PZ 0.18241 -0.27227 1.28980 0.05293 -0.01039 97 4XX 0.00897 -0.00257 0.05177 -0.01198 -0.00915 98 4YY 0.01112 0.00939 -0.02222 0.01221 0.00637 99 4ZZ 0.02029 0.00250 -0.02576 -0.01601 -0.01852 100 4XY 0.03916 -0.02416 -0.00042 -0.00087 -0.02338 101 4XZ -0.01475 0.00076 -0.00189 -0.02262 -0.02903 102 4YZ -0.02346 -0.00567 -0.01044 0.02475 0.02052 103 13 H 1S 0.04149 0.10064 0.19426 -0.16084 -0.10020 104 2S 0.26956 -0.00870 -0.37538 -0.21479 -0.30066 105 14 H 1S 0.11210 0.06546 -0.19539 -0.06233 -0.06957 106 2S 0.13512 -0.17639 0.55999 -0.11246 -0.17923 107 15 C 1S -0.03700 0.03282 0.00005 -0.04440 -0.01011 108 2S 0.08990 0.36757 -0.00069 0.18674 0.25897 109 2PX 0.10222 -0.13147 0.00005 -0.40368 0.46599 110 2PY -0.00010 0.00013 -0.00182 0.00003 -0.00137 111 2PZ 0.28213 -0.29122 -0.00034 -0.24112 0.61822 112 3S -0.09648 -0.79131 0.00116 -0.18270 -0.41826 113 3PX -0.51228 0.79516 -0.00048 0.87821 -0.94458 114 3PY 0.00016 -0.00035 -0.06146 -0.00010 0.00259 115 3PZ -0.51504 0.54669 0.00055 0.22992 -1.56737 116 4XX -0.04807 0.01627 0.00001 -0.17689 0.04113 117 4YY -0.00654 0.08772 -0.00019 0.08526 0.07733 118 4ZZ 0.00397 -0.00015 0.00014 0.07110 -0.08773 119 4XY 0.00001 0.00000 -0.00576 0.00000 -0.00009 120 4XZ -0.02920 0.04693 -0.00003 -0.00926 0.03468 121 4YZ 0.00000 0.00006 0.01288 0.00001 0.00000 122 16 C 1S 0.00512 -0.01302 0.00826 0.01230 0.00405 123 2S 0.07209 0.12230 -0.06717 0.16301 0.19674 124 2PX 0.08044 -0.00545 0.14370 -0.25809 -0.23714 125 2PY 0.02459 0.17920 -0.44435 0.03595 0.00767 126 2PZ 0.16087 0.23357 -0.09901 0.02001 -0.11559 127 3S 0.03496 0.43136 0.92746 -0.27435 -0.46094 128 3PX 0.07554 0.06026 -0.57714 0.42537 0.35052 129 3PY -0.01286 -0.66677 1.69193 -0.04443 0.09364 130 3PZ -0.12079 -0.35782 0.04454 -0.16137 0.11557 131 4XX -0.01775 -0.03220 -0.01433 -0.00991 0.00430 132 4YY 0.01145 0.04315 0.07159 0.01545 0.02326 133 4ZZ 0.02126 -0.02048 -0.02395 0.02573 -0.00967 134 4XY -0.01150 0.06278 0.00611 0.03563 0.03167 135 4XZ -0.04540 0.03657 0.01436 -0.02790 0.02184 136 4YZ 0.04004 -0.02974 -0.01854 -0.03862 -0.04579 137 17 C 1S 0.00510 -0.01307 -0.00825 0.01231 0.00527 138 2S 0.07216 0.12206 0.06683 0.16269 0.18340 139 2PX 0.08015 -0.00536 -0.14317 -0.25821 -0.23924 140 2PY -0.02536 -0.17945 -0.44396 -0.03615 -0.01545 141 2PZ 0.16077 0.23324 0.09826 0.02054 -0.08525 142 3S 0.03374 0.43277 -0.92885 -0.27543 -0.48311 143 3PX 0.07665 0.05977 0.57621 0.42599 0.37609 144 3PY 0.01497 0.66743 1.69015 0.04755 -0.02002 145 3PZ -0.12069 -0.35568 -0.04302 -0.16298 0.00477 146 4XX -0.01776 -0.03212 0.01422 -0.00985 0.00421 147 4YY 0.01139 0.04307 -0.07167 0.01533 0.02120 148 4ZZ 0.02123 -0.02049 0.02408 0.02571 -0.01066 149 4XY 0.01153 -0.06284 0.00633 -0.03563 -0.03133 150 4XZ -0.04539 0.03655 -0.01436 -0.02791 0.02196 151 4YZ -0.04007 0.02979 -0.01867 0.03860 0.04548 152 18 H 1S -0.18371 0.16770 0.00070 0.12874 -0.42528 153 2S 0.36793 -0.25450 -0.00102 -0.42700 1.57337 154 19 H 1S 0.25003 -0.25388 -0.16893 -0.06672 -0.14114 155 2S -0.22874 -0.17508 0.64288 0.03374 0.40007 156 20 H 1S 0.25013 -0.25408 0.16944 -0.06688 -0.13742 157 2S -0.22939 -0.17443 -0.64212 0.03208 0.31647 158 21 H 1S -0.36647 0.26454 0.00030 -0.82230 0.20553 159 2S -0.11911 0.65259 -0.00062 1.32510 -0.97059 160 22 O 1S -0.00193 0.00518 -0.00413 0.00605 0.00189 161 2S -0.07974 0.16126 -0.00731 -0.16446 -0.03368 162 2PX 0.13062 -0.11910 -0.01520 0.15482 -0.04908 163 2PY -0.08031 0.13595 0.02914 0.11732 0.07936 164 2PZ -0.03095 0.07560 0.00027 -0.04288 -0.06637 165 3S 0.22228 -0.26514 0.00318 0.32484 0.19549 166 3PX -0.02081 -0.04598 0.11011 -0.12571 0.21028 167 3PY 0.10031 0.02794 -0.13120 -0.14165 -0.06326 168 3PZ 0.08932 -0.06059 -0.01639 -0.04936 0.14601 169 4XX -0.00841 0.06767 0.01154 0.02257 0.00505 170 4YY -0.01850 0.03047 -0.03820 -0.09660 -0.04687 171 4ZZ -0.04055 0.05579 0.00345 -0.06826 0.01912 172 4XY 0.00800 -0.03412 -0.03137 -0.03382 -0.00220 173 4XZ 0.00213 -0.03933 0.00110 -0.02773 -0.04152 174 4YZ -0.00459 0.03854 0.00437 -0.02099 0.03141 175 23 O 1S -0.00193 0.00519 0.00409 0.00605 0.00159 176 2S -0.07973 0.16132 0.00741 -0.16461 -0.03791 177 2PX 0.13060 -0.11897 0.01477 0.15493 -0.04663 178 2PY 0.08037 -0.13601 0.02951 -0.11736 -0.08083 179 2PZ -0.03089 0.07562 -0.00036 -0.04266 -0.05924 180 3S 0.22241 -0.26598 -0.00295 0.32525 0.22333 181 3PX -0.02081 -0.04656 -0.10943 -0.12586 0.21810 182 3PY -0.10053 -0.02785 -0.13144 0.14152 0.05696 183 3PZ 0.08919 -0.06053 0.01617 -0.04931 0.14469 184 4XX -0.00843 0.06761 -0.01153 0.02248 0.00417 185 4YY -0.01847 0.03055 0.03832 -0.09664 -0.04767 186 4ZZ -0.04056 0.05582 -0.00353 -0.06825 0.01727 187 4XY -0.00803 0.03416 -0.03142 0.03382 0.00097 188 4XZ 0.00210 -0.03930 -0.00094 -0.02773 -0.04180 189 4YZ 0.00462 -0.03861 0.00453 0.02095 -0.03130 91 92 93 94 95 V V V V V Eigenvalues -- 0.83793 0.84856 0.84878 0.86325 0.86489 1 1 C 1S -0.01861 0.01404 -0.00662 0.02029 0.01679 2 2S 0.19800 -0.07521 -0.16191 -0.21201 0.05875 3 2PX -0.12880 0.11134 -0.29117 0.18990 0.23555 4 2PY 0.16070 0.15618 -0.48406 0.14670 0.02173 5 2PZ 0.08218 -0.09335 0.24835 -0.40904 -0.21043 6 3S -0.79386 -0.24852 1.90424 -0.14528 -0.54129 7 3PX 0.30137 -0.43392 1.37038 -0.62061 -0.35260 8 3PY 0.05803 -0.37758 1.95481 -0.86990 0.18637 9 3PZ -0.08551 0.44497 -1.48614 1.22686 0.59806 10 4XX 0.01025 0.01401 -0.01363 -0.01356 -0.03002 11 4YY -0.01818 -0.02405 0.06769 -0.04327 -0.00070 12 4ZZ 0.01421 0.00162 -0.02295 0.00687 0.04125 13 4XY 0.00116 0.02123 0.01256 0.01831 0.03603 14 4XZ -0.01821 -0.03073 0.00424 -0.03327 0.01015 15 4YZ -0.00820 -0.01697 -0.00859 -0.04225 -0.06260 16 2 C 1S 0.01819 0.01108 0.01084 -0.02101 0.01584 17 2S -0.19199 -0.12371 0.12690 0.20876 0.07017 18 2PX 0.12901 0.00953 0.31001 -0.20037 0.22741 19 2PY 0.17159 0.00891 -0.51040 0.14743 -0.01835 20 2PZ -0.07039 -0.00581 -0.26589 0.41788 -0.19283 21 3S 0.74096 0.38717 -1.86809 0.17208 -0.55058 22 3PX -0.30171 0.04112 -1.43317 0.63589 -0.32954 23 3PY 0.03186 -0.27827 1.97623 -0.86110 -0.21243 24 3PZ 0.08046 -0.07113 1.54589 -1.25373 0.55041 25 4XX -0.00822 0.00882 0.01733 0.01494 -0.02923 26 4YY 0.01819 -0.00084 -0.07200 0.04318 0.00083 27 4ZZ -0.01519 -0.00566 0.02232 -0.00870 0.04100 28 4XY -0.00026 -0.02424 0.00517 0.01985 -0.03511 29 4XZ 0.01864 -0.02800 -0.01437 0.03259 0.01155 30 4YZ -0.00717 0.01899 -0.00302 -0.04505 0.06055 31 3 C 1S 0.00866 -0.00787 -0.01302 -0.02357 0.00679 32 2S -0.03085 -0.05836 -0.00944 0.26373 0.00719 33 2PX -0.18652 -0.09662 -0.24076 0.00029 0.01640 34 2PY 0.10095 -0.13964 0.27724 0.24543 0.04384 35 2PZ 0.01773 -0.09176 0.10884 0.06981 -0.10861 36 3S 0.46598 0.16871 1.32131 -0.79993 0.46843 37 3PX 0.92063 -0.08257 1.20531 0.15691 -0.13354 38 3PY -0.13139 0.32596 -1.36132 -0.25859 -0.07114 39 3PZ -0.73583 0.08966 -0.02802 -0.08909 0.55948 40 4XX 0.03836 -0.00924 -0.01763 0.05166 0.03769 41 4YY -0.03412 -0.01078 -0.00113 -0.08009 -0.01623 42 4ZZ 0.01399 0.00228 0.04231 0.04434 0.00684 43 4XY 0.00656 -0.00048 0.03130 0.00578 0.03807 44 4XZ -0.02553 -0.00117 -0.00314 -0.00589 -0.03337 45 4YZ 0.00599 0.00217 -0.00313 0.04539 -0.02076 46 4 C 1S -0.00829 -0.01174 0.00969 0.02328 0.00804 47 2S 0.02307 -0.05720 -0.00906 -0.26388 -0.00616 48 2PX 0.19022 -0.17089 0.19530 -0.00117 0.01676 49 2PY 0.08404 0.03786 0.31061 0.24861 -0.02961 50 2PZ -0.02132 -0.05291 -0.13133 -0.06471 -0.11212 51 3S -0.45392 0.59786 -1.19699 0.77811 0.50238 52 3PX -0.93853 0.32058 -1.16232 -0.15067 -0.14146 53 3PY -0.10147 0.14732 -1.39956 -0.26597 0.04656 54 3PZ 0.76875 0.07993 0.04614 0.06259 0.56191 55 4XX -0.03786 -0.01403 0.01358 -0.05336 0.03545 56 4YY 0.03442 -0.01103 -0.00257 0.08075 -0.01246 57 4ZZ -0.01422 0.01640 -0.03926 -0.04462 0.00442 58 4XY 0.00648 -0.01002 0.02996 0.00761 -0.03758 59 4XZ 0.02545 -0.00256 0.00272 0.00741 -0.03310 60 4YZ 0.00576 -0.00092 -0.00365 0.04448 0.02271 61 5 H 1S -0.06237 0.15034 -0.13459 0.31571 0.25415 62 2S 0.22969 -0.53899 1.32341 -1.27232 -0.48306 63 6 H 1S 0.06073 0.09839 0.17623 -0.32646 0.24016 64 2S -0.21483 -0.07593 -1.42683 1.29268 -0.43170 65 7 H 1S -0.05600 0.02409 -0.20527 -0.28421 -0.06993 66 2S 0.19539 -0.22357 0.75342 0.70671 0.08506 67 8 H 1S 0.05161 -0.04613 0.20281 0.28769 -0.05507 68 2S -0.17994 0.04331 -0.78889 -0.71305 0.04454 69 9 C 1S -0.00869 -0.00366 -0.00781 0.00135 -0.01040 70 2S 0.16786 0.12243 0.06179 0.05270 0.47195 71 2PX -0.36754 -0.32616 0.02043 0.18632 0.20665 72 2PY 0.23697 0.03300 0.12624 0.11640 0.16269 73 2PZ -0.31086 -0.53271 0.14483 0.20157 -0.00751 74 3S -0.35792 -0.21865 -0.76233 0.00768 -0.80549 75 3PX 1.38094 0.42819 0.08739 -0.47246 -0.44652 76 3PY -1.21848 -0.04277 -0.65407 -0.37349 -0.24928 77 3PZ 0.50210 0.92978 -1.06987 -0.82005 0.08105 78 4XX -0.00050 0.05522 0.03060 -0.00308 -0.02241 79 4YY 0.03075 0.01122 0.01672 0.01222 0.07257 80 4ZZ -0.01609 -0.04992 -0.06519 0.00258 0.02019 81 4XY 0.00454 0.05314 0.00683 -0.01788 -0.07901 82 4XZ 0.00933 0.01777 0.06401 -0.00537 -0.00489 83 4YZ 0.01181 0.10207 0.02252 0.00641 0.02538 84 10 H 1S -0.14946 -0.42241 -0.17804 -0.00007 -0.04823 85 2S 0.74565 1.06452 -0.06069 -0.42841 0.25564 86 11 H 1S 0.01808 0.33893 0.19702 -0.07704 -0.33233 87 2S -0.53128 -0.79474 0.10202 0.60394 0.75166 88 12 C 1S 0.00819 -0.00604 0.00626 -0.00091 -0.01046 89 2S -0.17763 0.13740 -0.01823 -0.07341 0.46947 90 2PX 0.35592 -0.30239 -0.12556 -0.19541 0.19771 91 2PY 0.24004 -0.07432 0.10799 0.12287 -0.15735 92 2PZ 0.30489 -0.45767 -0.31086 -0.20208 -0.01598 93 3S 0.40282 -0.45998 0.64434 0.02742 -0.80090 94 3PX -1.35530 0.43896 0.05648 0.49101 -0.42519 95 3PY -1.24593 0.25860 -0.59875 -0.38180 0.23489 96 3PZ -0.50010 0.52912 1.31549 0.81818 0.11760 97 4XX 0.00002 0.06212 -0.01058 0.00420 -0.02235 98 4YY -0.03006 0.01609 -0.01247 -0.01552 0.07202 99 4ZZ 0.01455 -0.06831 0.04529 -0.00352 0.02026 100 4XY 0.00274 -0.05221 -0.01105 -0.02143 0.07798 101 4XZ -0.01128 0.03800 -0.05445 0.00566 -0.00507 102 4YZ 0.01251 -0.10404 -0.01237 0.00727 -0.02503 103 13 H 1S -0.02424 0.38401 -0.07314 0.09248 -0.32915 104 2S 0.50907 -0.71938 -0.35686 -0.63756 0.72425 105 14 H 1S 0.14166 -0.45807 0.03026 0.00132 -0.04801 106 2S -0.75325 0.98850 0.40715 0.41885 0.27463 107 15 C 1S -0.00031 0.00075 0.00013 -0.00042 0.01799 108 2S 0.00861 0.00952 0.00019 0.00684 -0.36035 109 2PX 0.01563 0.02513 0.00238 -0.00440 0.21017 110 2PY 0.03563 0.00002 -0.00051 0.00986 0.00012 111 2PZ 0.02053 0.05689 0.00735 0.00045 -0.02409 112 3S -0.01371 -0.00724 0.00088 -0.01807 0.92948 113 3PX -0.03233 -0.14944 -0.02108 0.01132 -0.52666 114 3PY -0.07786 0.01475 -0.08752 0.01765 0.00070 115 3PZ -0.05285 -0.12879 -0.01519 0.00447 -0.19059 116 4XX 0.00117 -0.00336 -0.00053 0.00032 -0.01118 117 4YY 0.00259 0.00192 -0.00011 0.00041 -0.02429 118 4ZZ -0.00267 0.00547 0.00105 -0.00094 0.03768 119 4XY 0.00513 -0.00345 0.02056 0.01017 0.00022 120 4XZ 0.00114 0.00049 -0.00009 -0.00023 0.01089 121 4YZ 0.00281 -0.00044 0.00260 -0.00425 -0.00010 122 16 C 1S 0.01924 -0.01285 0.00492 0.00026 -0.01138 123 2S -0.18963 0.14842 0.05418 -0.00900 0.22630 124 2PX -0.03637 0.13990 0.04642 -0.05371 -0.00953 125 2PY 0.12242 -0.08653 0.05550 0.32990 -0.20109 126 2PZ 0.45546 -0.04749 0.02369 0.15985 -0.30658 127 3S -0.33113 -0.24219 0.05017 -0.47994 -0.77192 128 3PX 0.39422 -0.09424 -0.03573 0.28269 -0.08186 129 3PY -1.03678 0.11447 0.36307 -1.00281 0.54512 130 3PZ -1.69081 0.13129 -0.14189 -0.46488 0.59601 131 4XX -0.00574 -0.02484 -0.03470 -0.01797 0.02219 132 4YY -0.02850 0.00879 0.00339 -0.04155 -0.00558 133 4ZZ -0.01148 0.01574 0.03953 0.02359 0.01490 134 4XY -0.00548 0.00108 -0.00836 -0.00922 0.02289 135 4XZ 0.00206 0.00657 -0.00798 -0.02027 0.01139 136 4YZ 0.00381 -0.02762 0.00174 0.02193 -0.05314 137 17 C 1S -0.01899 -0.01044 -0.00882 0.00025 -0.01130 138 2S 0.20351 0.15662 -0.00643 -0.00146 0.22577 139 2PX 0.02078 0.14723 0.00387 0.05430 -0.00753 140 2PY 0.12255 0.06401 0.07968 0.32052 0.21520 141 2PZ -0.46337 -0.03495 -0.03514 -0.14547 -0.31088 142 3S 0.29628 -0.21123 -0.11729 0.51526 -0.75329 143 3PX -0.36956 -0.09997 0.00045 -0.27873 -0.09126 144 3PY -1.04375 -0.22525 0.30959 -0.97741 -0.58269 145 3PZ 1.69572 0.06820 0.17224 0.43711 0.60673 146 4XX 0.00567 -0.03479 0.02462 0.01701 0.02298 147 4YY 0.03004 0.00939 -0.00056 0.04173 -0.00396 148 4ZZ 0.01111 0.02766 -0.03233 -0.02427 0.01375 149 4XY -0.00757 0.00163 -0.00768 -0.00808 -0.02325 150 4XZ -0.00050 0.00376 0.00932 0.01955 0.01228 151 4YZ 0.00725 0.02570 0.01001 0.01953 0.05401 152 18 H 1S -0.01324 -0.00794 -0.00062 -0.00675 0.29720 153 2S 0.05194 0.08111 0.00804 0.00646 -0.31506 154 19 H 1S 0.07235 -0.08636 0.17225 0.22905 -0.19201 155 2S -1.24741 0.20787 -0.02482 -0.73959 0.89414 156 20 H 1S -0.08230 -0.02599 -0.18877 -0.21998 -0.20180 157 2S 1.27393 0.18302 0.08210 0.69799 0.91926 158 21 H 1S 0.00627 -0.03218 -0.00558 -0.00155 0.09002 159 2S -0.03233 -0.08803 -0.01154 0.01281 -0.63584 160 22 O 1S -0.00498 -0.00017 -0.00256 -0.00068 0.00503 161 2S -0.05932 0.01000 0.05238 -0.06235 -0.02370 162 2PX 0.03130 -0.00162 -0.02804 -0.01985 -0.01135 163 2PY 0.02027 0.00324 -0.04755 0.00112 0.08217 164 2PZ 0.09610 -0.00040 -0.07433 -0.05464 0.06806 165 3S 0.43040 -0.01961 -0.01640 0.18880 -0.07335 166 3PX 0.14189 0.02732 0.10482 0.02433 0.04429 167 3PY 0.09255 -0.02060 0.02404 0.07842 -0.22963 168 3PZ -0.01388 0.00488 0.02577 0.06813 -0.09354 169 4XX -0.00804 0.01338 0.03943 -0.01633 0.00318 170 4YY -0.01309 -0.00706 0.01382 0.00196 -0.01628 171 4ZZ -0.02788 0.00289 -0.00510 -0.03161 -0.00971 172 4XY 0.01894 -0.00515 0.00194 0.01814 0.00059 173 4XZ -0.00450 0.00431 0.01076 0.01707 0.00723 174 4YZ -0.00289 0.00642 -0.00831 -0.00893 -0.01119 175 23 O 1S 0.00507 -0.00101 0.00231 0.00046 0.00502 176 2S 0.05700 0.02600 -0.04650 0.06289 -0.02096 177 2PX -0.03483 -0.01051 0.02616 0.02037 -0.01014 178 2PY 0.01479 0.01220 -0.04515 0.00461 -0.08205 179 2PZ -0.10036 -0.02400 0.07012 0.05132 0.07105 180 3S -0.41585 -0.02127 0.00845 -0.18535 -0.07948 181 3PX -0.12664 0.06099 -0.09156 -0.02633 0.04382 182 3PY 0.09683 0.01157 0.02810 0.06850 0.23221 183 3PZ 0.02349 0.01317 -0.02319 -0.06369 -0.09670 184 4XX 0.00862 0.02547 -0.03333 0.01593 0.00386 185 4YY 0.00985 -0.00246 -0.01499 -0.00130 -0.01635 186 4ZZ 0.02895 0.00096 0.00549 0.03186 -0.00831 187 4XY 0.01921 0.00426 0.00332 0.01801 0.00006 188 4XZ 0.00182 0.00757 -0.00830 -0.01725 0.00634 189 4YZ -0.00492 -0.00341 -0.00973 -0.00940 0.01079 96 97 98 99 100 V V V V V Eigenvalues -- 0.88050 0.88423 0.89238 0.89327 0.90781 1 1 C 1S -0.01184 0.00911 -0.00998 0.00272 -0.00893 2 2S 0.06837 -0.09248 0.14623 -0.14549 0.26694 3 2PX 0.02543 0.15437 -0.00781 -0.03814 -0.23975 4 2PY -0.29485 -0.23787 -0.12744 -0.01726 -0.14965 5 2PZ 0.24490 -0.44935 -0.10350 -0.10426 0.29337 6 3S -0.97494 -0.39341 -0.90045 -0.16598 -0.55636 7 3PX 0.15385 -0.59900 -0.24535 0.06841 0.55323 8 3PY 1.01927 1.33830 0.64890 0.36455 0.49662 9 3PZ -0.58449 2.31949 0.76302 0.07328 -0.85293 10 4XX 0.04148 -0.02137 0.01296 -0.01266 0.00662 11 4YY -0.03291 0.02576 0.02015 -0.04515 0.00224 12 4ZZ 0.00841 -0.04135 -0.04298 0.02382 0.03255 13 4XY 0.02366 0.01273 0.00489 0.06354 -0.03016 14 4XZ 0.01748 0.02620 0.01254 -0.04022 0.02844 15 4YZ 0.00848 -0.02436 0.00359 -0.04018 0.04547 16 2 C 1S -0.01191 -0.00898 0.01025 0.00181 -0.00895 17 2S 0.06893 0.09149 -0.15923 -0.13210 0.26721 18 2PX 0.02286 -0.15547 0.00336 -0.03813 -0.23954 19 2PY 0.28978 -0.24157 -0.12605 0.03185 0.15069 20 2PZ 0.25223 0.44574 0.09212 -0.11675 0.29238 21 3S -0.96595 0.40623 0.88394 -0.25170 -0.55863 22 3PX 0.16466 0.59866 0.25235 0.04171 0.55135 23 3PY -0.99439 1.35047 0.61240 -0.43978 -0.50263 24 3PZ -0.62153 -2.31209 -0.75173 0.16349 -0.84707 25 4XX 0.04168 0.02067 -0.01446 -0.01160 0.00664 26 4YY -0.03349 -0.02547 -0.02433 -0.04274 0.00237 27 4ZZ 0.00934 0.04137 0.04536 0.01924 0.03232 28 4XY -0.02348 0.01278 -0.00119 -0.06382 0.03012 29 4XZ 0.01693 -0.02659 -0.01632 -0.03863 0.02854 30 4YZ -0.00887 -0.02421 0.00744 0.03985 -0.04546 31 3 C 1S 0.01695 -0.00929 0.02024 0.00668 0.01144 32 2S -0.37150 -0.10987 -0.26863 -0.04991 -0.03658 33 2PX 0.08523 -0.21954 0.02663 0.01450 -0.06083 34 2PY -0.11869 -0.19553 -0.48165 -0.06719 -0.37047 35 2PZ -0.00136 0.24515 0.23623 -0.01622 -0.01091 36 3S 0.52784 -0.76529 0.33117 0.04895 -0.00453 37 3PX -0.32444 1.05533 0.50207 -0.42514 -0.02240 38 3PY 0.88688 0.81081 1.44733 0.23522 0.98922 39 3PZ 0.50800 -1.75464 -0.97386 0.56319 -0.00011 40 4XX 0.03000 -0.02026 -0.00925 0.01704 -0.01614 41 4YY -0.02644 -0.00066 0.06527 0.00770 0.04380 42 4ZZ -0.04074 -0.02179 -0.07942 -0.03595 -0.04935 43 4XY 0.00532 -0.01377 -0.03531 -0.01457 -0.01376 44 4XZ 0.00393 0.03085 0.00285 -0.01060 -0.01673 45 4YZ -0.01082 0.07111 0.01716 -0.03940 0.00907 46 4 C 1S 0.01706 0.00912 -0.01946 0.00855 0.01148 47 2S -0.36938 0.11549 0.26426 -0.07638 -0.03769 48 2PX 0.08782 0.21866 -0.02560 0.01492 -0.06077 49 2PY 0.11336 -0.19699 -0.47095 0.11359 0.37217 50 2PZ -0.00688 -0.24454 -0.23650 0.00856 -0.00944 51 3S 0.54097 0.75509 -0.32784 0.07653 -0.00329 52 3PX -0.33948 -1.05348 -0.53979 -0.36303 -0.01850 53 3PY -0.86779 0.82202 1.41406 -0.37655 -0.99397 54 3PZ 0.53829 1.74786 1.02035 0.45195 -0.00744 55 4XX 0.03038 0.02000 0.01085 0.01606 -0.01613 56 4YY -0.02679 0.00108 -0.06389 0.01388 0.04400 57 4ZZ -0.03998 0.02213 0.07540 -0.04353 -0.04968 58 4XY -0.00571 -0.01355 -0.03368 0.01802 0.01400 59 4XZ 0.00345 -0.03094 -0.00408 -0.00999 -0.01663 60 4YZ 0.01196 0.07120 0.02086 0.03711 -0.00917 61 5 H 1S -0.02462 0.11154 -0.00263 0.31624 -0.16525 62 2S 0.81392 -0.78688 0.00738 -0.24537 1.04642 63 6 H 1S -0.02625 -0.10986 0.03368 0.31502 -0.16515 64 2S 0.82449 0.77595 -0.03220 -0.24813 1.04560 65 7 H 1S -0.00034 0.03611 0.29167 0.04099 0.35146 66 2S -0.65579 -0.44109 -1.30816 -0.20871 -0.92503 67 8 H 1S -0.00193 -0.03577 -0.28445 0.06873 0.35244 68 2S -0.64332 0.44962 1.27860 -0.33509 -0.92954 69 9 C 1S -0.01783 0.00450 -0.00613 -0.02032 0.00056 70 2S -0.07347 -0.19818 0.06861 -0.12823 0.04545 71 2PX 0.01289 -0.36642 0.10755 -0.03864 -0.04995 72 2PY 0.07472 0.13597 0.07588 -0.02343 -0.06149 73 2PZ 0.04634 -0.13337 0.37932 0.00107 0.12070 74 3S 0.52946 0.35481 0.11214 0.78173 0.23847 75 3PX -0.21448 1.35866 -0.06392 -0.06835 -0.11571 76 3PY 0.03178 -1.12245 -0.72433 0.35275 0.06516 77 3PZ -0.06280 0.10047 -1.19033 0.11858 -0.22874 78 4XX -0.02350 0.02716 -0.02387 -0.02624 0.00032 79 4YY 0.01310 -0.00004 0.00830 0.01634 0.00502 80 4ZZ -0.00675 -0.05029 0.02597 -0.02170 0.00716 81 4XY 0.01776 0.03288 0.01655 0.00530 0.03097 82 4XZ -0.01507 0.03443 -0.03932 -0.02670 -0.03270 83 4YZ 0.05407 -0.00789 -0.02964 0.03754 0.01486 84 10 H 1S -0.25496 -0.14748 0.05384 -0.22652 -0.04669 85 2S 0.05836 0.40203 -0.73411 0.09291 -0.18318 86 11 H 1S -0.12273 0.26387 -0.20834 -0.16488 0.06464 87 2S 0.07954 -0.89463 0.63846 -0.08233 0.02691 88 12 C 1S -0.01788 -0.00434 0.00415 -0.02081 0.00056 89 2S -0.07087 0.19797 -0.07805 -0.12250 0.04547 90 2PX 0.01676 0.36611 -0.10874 -0.03029 -0.04963 91 2PY -0.07291 0.13776 0.07705 0.01441 0.06086 92 2PZ 0.04635 0.13443 -0.37614 0.03822 0.12267 93 3S 0.52414 -0.35680 -0.04107 0.79095 0.23828 94 3PX -0.22963 -1.35530 0.05336 -0.06383 -0.11348 95 3PY -0.04854 -1.12523 -0.75163 -0.26931 -0.06044 96 3PZ -0.06009 -0.10170 1.19516 -0.00182 -0.23632 97 4XX -0.02374 -0.02711 0.02092 -0.02835 0.00025 98 4YY 0.01302 -0.00004 -0.00646 0.01705 0.00500 99 4ZZ -0.00616 0.05033 -0.02746 -0.01942 0.00727 100 4XY -0.01723 0.03310 0.01654 -0.00712 -0.03108 101 4XZ -0.01537 -0.03462 0.03639 -0.03009 -0.03279 102 4YZ -0.05440 -0.00698 -0.03280 -0.03448 -0.01476 103 13 H 1S -0.12567 -0.26386 0.18939 -0.18302 0.06362 104 2S 0.08801 0.89439 -0.63750 -0.02425 0.02973 105 14 H 1S -0.25349 0.15069 -0.07379 -0.22069 -0.04640 106 2S 0.05661 -0.40515 0.73765 0.02134 -0.18745 107 15 C 1S 0.02894 -0.00026 -0.00082 -0.01614 0.01094 108 2S 0.27580 -0.00421 -0.03544 -0.68990 -0.30453 109 2PX 0.00524 0.00054 0.01127 0.22622 0.02851 110 2PY 0.00006 0.00330 0.02109 -0.00097 0.00008 111 2PZ -0.03917 -0.00012 -0.00451 -0.08476 -0.20097 112 3S -0.70255 0.01039 0.08650 1.67804 0.88228 113 3PX -0.45256 0.00321 -0.00866 -0.20455 0.33158 114 3PY -0.00048 -0.03772 -0.08773 0.00436 -0.00004 115 3PZ 0.18274 -0.00119 -0.00245 -0.04541 0.20793 116 4XX -0.04008 0.00034 0.00045 0.00691 0.01206 117 4YY -0.02068 0.00000 -0.00232 -0.04842 0.01974 118 4ZZ 0.12047 -0.00106 -0.00256 -0.04675 -0.01468 119 4XY 0.00001 0.00146 0.00506 -0.00027 -0.00003 120 4XZ -0.05854 0.00047 0.00074 0.01004 0.04251 121 4YZ 0.00000 0.00581 0.00142 -0.00008 0.00000 122 16 C 1S -0.00484 0.00390 0.00821 0.01142 -0.00973 123 2S -0.35235 0.19253 -0.13023 -0.32361 0.26525 124 2PX -0.00380 -0.02983 -0.02846 -0.14895 0.04540 125 2PY 0.13727 -0.09171 0.14583 0.21569 -0.13428 126 2PZ -0.08840 -0.18074 0.32681 0.25628 -0.09142 127 3S 0.55136 -0.42302 -0.17881 0.90412 -0.46108 128 3PX 0.08453 -0.03795 0.48274 0.34740 -0.13923 129 3PY -0.28581 0.41963 -0.89797 -0.48059 0.34370 130 3PZ -0.01495 0.55955 -1.18638 -0.51783 0.33214 131 4XX -0.06702 0.00582 -0.02896 -0.02833 0.01126 132 4YY -0.00582 0.01548 -0.02826 -0.00737 0.00559 133 4ZZ -0.00084 0.01068 0.01197 0.00417 0.02342 134 4XY -0.04330 0.00092 -0.00676 -0.04296 0.06231 135 4XZ 0.05016 -0.01150 -0.01016 -0.07072 -0.01950 136 4YZ -0.00575 -0.00270 0.01855 0.03933 -0.04016 137 17 C 1S -0.00486 -0.00373 -0.00706 0.01223 -0.00970 138 2S -0.35475 -0.18971 0.10159 -0.33412 0.26472 139 2PX -0.00322 0.02876 0.01363 -0.15107 0.04521 140 2PY -0.13762 -0.09136 0.12617 -0.22913 0.13352 141 2PZ -0.08646 0.18379 -0.30093 0.28638 -0.09008 142 3S 0.55917 0.42096 0.25841 0.88153 -0.46083 143 3PX 0.08210 0.03910 -0.44762 0.39202 -0.13744 144 3PY 0.28685 0.41932 -0.85256 0.56393 -0.34084 145 3PZ -0.02017 -0.56314 1.13308 -0.62932 0.32815 146 4XX -0.06696 -0.00498 0.02667 -0.03116 0.01112 147 4YY -0.00586 -0.01547 0.02741 -0.00998 0.00541 148 4ZZ -0.00105 -0.01066 -0.01141 0.00549 0.02360 149 4XY 0.04328 0.00057 -0.00305 0.04351 -0.06226 150 4XZ 0.05033 0.01029 0.00285 -0.07147 -0.01966 151 4YZ 0.00578 -0.00310 0.01496 -0.04105 0.04003 152 18 H 1S 0.38622 -0.00294 -0.00088 -0.01256 0.15924 153 2S -0.30888 0.00121 -0.01559 -0.30804 -0.45520 154 19 H 1S 0.01404 -0.01505 0.18536 0.23520 -0.18277 155 2S -0.29722 0.61820 -1.09603 -0.96760 0.62334 156 20 H 1S 0.01391 0.01651 -0.16291 0.25329 -0.18143 157 2S -0.30272 -0.62092 1.00383 -1.06857 0.61900 158 21 H 1S -0.16596 0.00206 0.01264 0.24042 0.18258 159 2S 0.20962 -0.00365 -0.03890 -0.76640 -0.15177 160 22 O 1S -0.01299 0.00110 -0.00474 -0.00343 0.01199 161 2S 0.12923 0.00138 -0.00255 -0.21773 -0.06964 162 2PX -0.16637 -0.07016 0.02257 -0.02550 0.07952 163 2PY -0.13226 0.02094 0.00844 0.16136 0.24074 164 2PZ 0.15110 -0.08832 0.03080 -0.16774 -0.01326 165 3S 0.05239 -0.02006 0.26201 0.25489 -0.17526 166 3PX 0.22885 0.06135 0.10912 0.10534 -0.17268 167 3PY 0.36135 -0.05808 0.07071 -0.16127 -0.46428 168 3PZ -0.12339 0.02477 -0.01821 0.15086 -0.04827 169 4XX 0.04325 0.00956 0.00341 -0.07766 -0.01056 170 4YY 0.07707 -0.00008 0.01099 -0.05544 -0.04995 171 4ZZ -0.00423 -0.00612 -0.02056 -0.08900 -0.01240 172 4XY -0.04494 -0.00787 0.02407 0.03731 0.01330 173 4XZ 0.02629 -0.00627 -0.00452 0.02388 -0.00819 174 4YZ -0.01070 -0.00980 -0.00314 -0.02163 0.01617 175 23 O 1S -0.01299 -0.00094 0.00452 -0.00388 0.01198 176 2S 0.12932 -0.00477 -0.01978 -0.21693 -0.06978 177 2PX -0.16536 0.07247 -0.02397 -0.02381 0.07964 178 2PY 0.13259 0.01779 -0.00905 -0.16129 -0.24088 179 2PZ 0.15231 0.08488 -0.04781 -0.16490 -0.01351 180 3S 0.05161 0.02119 -0.23683 0.27933 -0.17424 181 3PX 0.22768 -0.06414 -0.10004 0.11620 -0.17258 182 3PY -0.36178 -0.05162 0.09033 0.15364 0.46430 183 3PZ -0.12367 -0.02195 0.03324 0.14914 -0.04779 184 4XX 0.04316 -0.01077 -0.01125 -0.07683 -0.01058 185 4YY 0.07702 -0.00141 -0.01697 -0.05410 -0.04988 186 4ZZ -0.00403 0.00557 0.01169 -0.09068 -0.01260 187 4XY 0.04487 -0.00880 0.02003 -0.03945 -0.01338 188 4XZ 0.02641 0.00602 0.00667 0.02335 -0.00817 189 4YZ 0.01063 -0.00981 -0.00108 0.02195 -0.01617 101 102 103 104 105 V V V V V Eigenvalues -- 0.93823 0.94483 0.95440 0.96256 0.98251 1 1 C 1S -0.00511 -0.00183 -0.00274 -0.00028 0.01522 2 2S 0.35236 -0.19226 -0.03491 0.37545 0.54254 3 2PX 0.05215 0.20323 -0.00831 0.06559 0.04421 4 2PY -0.19760 0.05447 0.16660 -0.22057 0.20648 5 2PZ 0.09670 -0.18658 0.06916 -0.06710 0.15904 6 3S -0.81760 0.32558 0.08940 -0.90654 -2.25979 7 3PX -0.09495 -0.31000 0.16357 -0.52310 0.37642 8 3PY 0.34028 0.01349 -0.93388 2.06127 -1.79865 9 3PZ -0.15844 0.28644 -0.55420 1.06967 -1.17896 10 4XX 0.02567 -0.00427 -0.00204 0.01417 0.02768 11 4YY 0.03805 -0.02840 -0.02282 0.03730 -0.01569 12 4ZZ -0.02060 0.00896 0.00558 -0.00425 0.06544 13 4XY -0.01795 0.00167 0.00534 -0.00275 0.02676 14 4XZ 0.01528 -0.00293 -0.01981 0.01740 -0.03914 15 4YZ 0.05527 -0.03650 0.00750 -0.01173 -0.02534 16 2 C 1S -0.00510 -0.00185 0.00272 0.00027 -0.01523 17 2S 0.35251 -0.19300 0.03484 -0.37523 -0.54267 18 2PX 0.05249 0.20304 0.00988 -0.06617 -0.04422 19 2PY 0.19717 -0.05510 0.16676 -0.22040 0.20635 20 2PZ 0.09655 -0.18634 -0.06984 0.06734 -0.15892 21 3S -0.81941 0.32719 -0.09029 0.90577 2.26206 22 3PX -0.09622 -0.30948 -0.16629 0.52457 -0.37659 23 3PY -0.33860 -0.00950 -0.93493 2.06099 -1.79755 24 3PZ -0.15716 0.28476 0.55539 -1.06985 1.17798 25 4XX 0.02573 -0.00430 0.00211 -0.01422 -0.02765 26 4YY 0.03799 -0.02852 0.02278 -0.03727 0.01571 27 4ZZ -0.02064 0.00894 -0.00565 0.00430 -0.06553 28 4XY 0.01793 -0.00167 0.00537 -0.00281 0.02685 29 4XZ 0.01518 -0.00295 0.01978 -0.01737 0.03917 30 4YZ -0.05524 0.03646 0.00754 -0.01177 -0.02546 31 3 C 1S 0.00172 -0.00523 0.00407 -0.01510 -0.01752 32 2S 0.27531 -0.40049 0.00866 0.23411 -0.36144 33 2PX -0.03284 -0.02006 0.01725 -0.04251 -0.01374 34 2PY 0.31199 -0.23990 -0.02085 0.23460 -0.10541 35 2PZ -0.10891 -0.03234 -0.13774 0.24517 0.09291 36 3S -0.60275 1.12931 0.35371 -1.77814 1.88456 37 3PX 0.07743 0.17492 -0.08336 0.39239 0.08175 38 3PY -0.35818 0.50715 0.02415 -0.59453 0.25703 39 3PZ 0.19143 -0.00661 0.90587 -1.91990 0.21626 40 4XX 0.01049 -0.01829 -0.02617 0.06116 -0.00311 41 4YY -0.04851 -0.01225 0.01836 -0.01126 -0.08255 42 4ZZ 0.08517 -0.02134 0.01824 -0.06073 0.04209 43 4XY 0.02736 0.00847 0.03524 -0.03290 0.03323 44 4XZ -0.00720 0.03065 0.01342 0.04191 0.00792 45 4YZ 0.00585 -0.01040 0.00731 -0.02364 0.03151 46 4 C 1S 0.00170 -0.00521 -0.00406 0.01508 0.01755 47 2S 0.27627 -0.39996 -0.00988 -0.23333 0.36211 48 2PX -0.03302 -0.01988 -0.01750 0.04280 0.01383 49 2PY -0.31235 0.23974 -0.02029 0.23426 -0.10550 50 2PZ -0.10926 -0.03301 0.13715 -0.24522 -0.09259 51 3S -0.60686 1.12810 -0.34916 1.77523 -1.88646 52 3PX 0.07699 0.17335 0.08498 -0.39501 -0.08067 53 3PY 0.35798 -0.50782 0.02251 -0.59411 0.25717 54 3PZ 0.19188 -0.00225 -0.90441 1.92024 -0.21837 55 4XX 0.01052 -0.01842 0.02614 -0.06116 0.00318 56 4YY -0.04855 -0.01220 -0.01855 0.01137 0.08250 57 4ZZ 0.08521 -0.02120 -0.01812 0.06066 -0.04201 58 4XY -0.02753 -0.00863 0.03516 -0.03290 0.03331 59 4XZ -0.00724 0.03069 -0.01331 -0.04201 -0.00788 60 4YZ -0.00591 0.01043 0.00735 -0.02363 0.03151 61 5 H 1S -0.25410 0.12744 0.05894 -0.11438 0.20461 62 2S 0.63492 -0.42955 -0.08159 0.34762 0.27976 63 6 H 1S -0.25392 0.12745 -0.05882 0.11415 -0.20486 64 2S 0.63353 -0.43028 0.08068 -0.34681 -0.27954 65 7 H 1S -0.34759 0.03913 -0.00389 -0.05282 -0.13380 66 2S 0.73871 -0.59461 -0.02368 0.62218 -0.15291 67 8 H 1S -0.34806 0.03878 0.00356 0.05264 0.13383 68 2S 0.73997 -0.59429 0.02217 -0.62122 0.15344 69 9 C 1S 0.00599 0.00734 0.02601 0.01223 -0.00449 70 2S -0.24732 -0.46210 -0.70484 -0.20325 -0.08853 71 2PX -0.11715 -0.32304 -0.24365 -0.03215 0.00145 72 2PY 0.02334 -0.15209 -0.25737 -0.01415 0.08129 73 2PZ -0.16756 0.16549 0.23798 0.04017 0.08397 74 3S 0.38696 0.87459 1.80394 -0.12770 0.34073 75 3PX 0.21633 0.55501 0.12933 0.54400 0.15898 76 3PY -0.01351 0.05911 0.70894 -0.26824 -0.63139 77 3PZ 0.31288 -0.21934 -0.67416 0.29121 -0.56383 78 4XX 0.01670 -0.01513 0.00533 -0.10398 0.03501 79 4YY -0.04155 -0.08277 -0.04970 -0.01245 0.00348 80 4ZZ -0.00665 0.02569 -0.01925 0.09055 -0.04944 81 4XY -0.02248 0.00633 0.01978 -0.00766 0.00188 82 4XZ 0.03704 0.04958 0.05644 0.01636 0.02904 83 4YZ -0.00924 -0.04365 -0.00610 -0.02838 0.00924 84 10 H 1S 0.07585 0.39742 0.37567 0.45729 -0.16606 85 2S 0.09298 -0.72095 -1.18273 -0.36039 -0.00252 86 11 H 1S 0.12139 0.23176 0.51788 -0.05333 0.06725 87 2S -0.40795 -0.67364 -0.94081 -0.05639 -0.05052 88 12 C 1S 0.00607 0.00742 -0.02599 -0.01225 0.00453 89 2S -0.24861 -0.46464 0.70362 0.20130 0.09001 90 2PX -0.11777 -0.32382 0.24291 0.03194 -0.00098 91 2PY -0.02293 0.15313 -0.25711 -0.01388 0.08108 92 2PZ -0.16810 0.16579 -0.23715 -0.04030 -0.08387 93 3S 0.38994 0.88188 -1.80152 0.13250 -0.34453 94 3PX 0.21596 0.55309 -0.12832 -0.54395 -0.15943 95 3PY 0.01239 -0.06166 0.70957 -0.26991 -0.63015 96 3PZ 0.31571 -0.21897 0.67291 -0.29075 0.56380 97 4XX 0.01660 -0.01523 -0.00517 0.10399 -0.03493 98 4YY -0.04161 -0.08289 0.04944 0.01217 -0.00329 99 4ZZ -0.00657 0.02567 0.01917 -0.09059 0.04943 100 4XY 0.02256 -0.00629 0.01983 -0.00765 0.00190 101 4XZ 0.03723 0.04972 -0.05626 -0.01602 -0.02923 102 4YZ 0.00934 0.04376 -0.00597 -0.02848 0.00928 103 13 H 1S 0.12294 0.23388 -0.51721 0.05397 -0.06756 104 2S -0.41083 -0.67612 0.93848 0.05483 0.05216 105 14 H 1S 0.07699 0.39899 -0.37440 -0.45705 0.16601 106 2S 0.09275 -0.72415 1.18064 0.35966 0.00303 107 15 C 1S 0.00437 -0.00424 -0.00001 -0.00001 0.00001 108 2S -0.69595 -0.34013 -0.00174 -0.00002 0.00010 109 2PX 0.22393 0.22097 0.00091 0.00001 -0.00013 110 2PY 0.00003 -0.00009 0.03645 -0.08637 -0.05072 111 2PZ -0.26282 0.05946 -0.00012 -0.00021 -0.00006 112 3S 1.84160 0.89622 0.00464 0.00016 -0.00040 113 3PX -0.32187 -0.70007 -0.00235 0.00057 0.00014 114 3PY 0.00006 0.00030 -0.07579 0.14582 0.13061 115 3PZ 0.46505 -0.30063 -0.00023 0.00020 0.00031 116 4XX -0.02783 -0.05091 -0.00018 0.00000 0.00000 117 4YY -0.07923 -0.04025 -0.00019 0.00000 -0.00006 118 4ZZ 0.05408 0.04801 0.00018 -0.00002 0.00008 119 4XY 0.00002 0.00001 0.01011 -0.01945 0.06350 120 4XZ -0.00327 -0.00586 -0.00001 0.00007 -0.00001 121 4YZ -0.00005 0.00003 -0.02228 0.07131 0.07645 122 16 C 1S -0.00239 -0.00693 0.01184 -0.01347 0.00829 123 2S -0.13424 0.00189 -0.02197 -0.03030 0.53152 124 2PX -0.06506 -0.06590 0.02282 -0.08660 -0.00612 125 2PY -0.01934 -0.05592 0.08697 0.03882 0.02256 126 2PZ 0.03531 -0.11137 0.19324 -0.02860 -0.16430 127 3S 0.26364 -0.31827 -0.36711 0.16499 -1.24321 128 3PX 0.14393 0.19577 -0.05315 0.67236 -0.06392 129 3PY 0.01788 0.25795 -0.61087 -0.16629 -0.03425 130 3PZ -0.04271 0.17664 -0.82499 0.02451 1.04121 131 4XX 0.00512 -0.02064 -0.00687 0.00864 0.02480 132 4YY -0.02326 -0.00887 -0.01156 -0.00753 0.01053 133 4ZZ 0.01505 0.01091 0.00628 -0.01781 0.04721 134 4XY -0.00484 -0.03827 -0.01039 0.00355 -0.00209 135 4XZ -0.02071 0.00425 -0.00190 -0.01725 -0.06630 136 4YZ 0.03641 -0.07702 0.00953 -0.01478 0.00910 137 17 C 1S -0.00238 -0.00691 -0.01188 0.01350 -0.00830 138 2S -0.13411 0.00129 0.02155 0.03062 -0.53152 139 2PX -0.06507 -0.06586 -0.02337 0.08651 0.00616 140 2PY 0.01953 0.05566 0.08729 0.03885 0.02256 141 2PZ 0.03524 -0.11051 -0.19347 0.02921 0.16403 142 3S 0.26154 -0.31876 0.36663 -0.16516 1.24292 143 3PX 0.14489 0.19639 0.05490 -0.67243 0.06369 144 3PY -0.01662 -0.25579 -0.61227 -0.16657 -0.03370 145 3PZ -0.04421 0.17221 0.82515 -0.02552 -1.04079 146 4XX 0.00519 -0.02073 0.00678 -0.00867 -0.02467 147 4YY -0.02323 -0.00899 0.01145 0.00753 -0.01053 148 4ZZ 0.01490 0.01094 -0.00621 0.01793 -0.04733 149 4XY 0.00485 0.03829 -0.01023 0.00338 -0.00213 150 4XZ -0.02061 0.00435 0.00190 0.01718 0.06635 151 4YZ -0.03635 0.07698 0.00980 -0.01490 0.00914 152 18 H 1S 0.44502 0.20032 0.00107 -0.00005 0.00007 153 2S -1.19533 -0.22670 -0.00209 -0.00011 -0.00012 154 19 H 1S 0.07803 -0.15201 0.13083 -0.16632 0.12132 155 2S -0.19947 0.48035 -0.79906 -0.04026 0.68443 156 20 H 1S 0.07708 -0.15185 -0.13134 0.16680 -0.12164 157 2S -0.19970 0.47706 0.80077 0.03961 -0.68394 158 21 H 1S 0.14862 -0.05356 0.00004 0.00020 -0.00004 159 2S -0.63687 -0.61387 -0.00247 0.00014 0.00029 160 22 O 1S -0.00182 -0.00266 -0.00302 -0.00043 0.00813 161 2S -0.06446 -0.01901 0.04499 -0.22345 0.00322 162 2PX 0.06769 -0.05489 -0.00931 0.09072 0.26153 163 2PY 0.08942 -0.03305 -0.07321 0.22679 0.07368 164 2PZ 0.06409 -0.00855 -0.00345 0.15960 0.19105 165 3S 0.03625 0.11083 0.03218 0.54404 -0.08885 166 3PX -0.03574 0.19331 0.10282 -0.11660 -0.46008 167 3PY -0.15862 0.02828 0.15121 -0.28500 -0.14653 168 3PZ -0.11687 -0.00146 0.05806 -0.24493 -0.29080 169 4XX -0.03437 0.02923 0.01276 -0.06209 0.04509 170 4YY 0.00288 -0.00887 0.00874 -0.03626 0.03134 171 4ZZ -0.04958 -0.03127 0.01884 -0.10225 -0.06400 172 4XY 0.02908 -0.00586 0.01341 -0.00918 0.01635 173 4XZ 0.01335 0.01550 0.00041 -0.00331 -0.00606 174 4YZ -0.03058 -0.02542 -0.00367 -0.00050 -0.01321 175 23 O 1S -0.00184 -0.00269 0.00300 0.00044 -0.00814 176 2S -0.06455 -0.01890 -0.04515 0.22330 -0.00318 177 2PX 0.06765 -0.05513 0.00927 -0.09047 -0.26165 178 2PY -0.08946 0.03337 -0.07314 0.22644 0.07400 179 2PZ 0.06434 -0.00857 0.00368 -0.16001 -0.19073 180 3S 0.03704 0.11149 -0.03159 -0.54389 0.08885 181 3PX -0.03527 0.19424 -0.10199 0.11621 0.46013 182 3PY 0.15843 -0.02898 0.15119 -0.28443 -0.14698 183 3PZ -0.11723 -0.00131 -0.05839 0.24538 0.29038 184 4XX -0.03440 0.02921 -0.01266 0.06208 -0.04515 185 4YY 0.00276 -0.00892 -0.00876 0.03613 -0.03128 186 4ZZ -0.04952 -0.03113 -0.01908 0.10222 0.06405 187 4XY -0.02908 0.00582 0.01338 -0.00923 0.01636 188 4XZ 0.01328 0.01549 -0.00030 0.00325 0.00608 189 4YZ 0.03061 0.02543 -0.00347 -0.00057 -0.01327 106 107 108 109 110 V V V V V Eigenvalues -- 1.02985 1.06450 1.08624 1.12203 1.14491 1 1 C 1S -0.00101 -0.01521 0.00755 0.01065 -0.00970 2 2S -0.34284 -0.29214 0.38310 0.16171 -0.12187 3 2PX -0.06541 0.22494 -0.12554 0.06809 -0.01373 4 2PY -0.01517 0.15175 0.05986 0.09259 -0.02063 5 2PZ 0.03355 -0.01554 0.06977 -0.10495 -0.00046 6 3S 1.67981 0.87200 -1.75820 -0.22320 0.58771 7 3PX 0.32732 -0.58455 0.17799 -0.08638 0.59474 8 3PY -0.30134 -0.83671 -0.93940 -0.14032 0.40854 9 3PZ -0.46281 0.46604 -0.28001 0.32287 -0.99938 10 4XX -0.03702 0.02387 0.00647 -0.03451 0.04063 11 4YY -0.00625 0.01321 -0.00565 0.03825 -0.00342 12 4ZZ 0.01619 -0.07586 0.02580 0.01262 -0.04289 13 4XY -0.01617 -0.07663 0.00642 -0.01019 0.03369 14 4XZ 0.02509 -0.00657 -0.03837 0.00108 -0.04427 15 4YZ 0.02203 -0.00243 -0.01313 -0.00624 -0.03185 16 2 C 1S 0.00103 -0.01522 -0.00760 0.01062 0.00763 17 2S 0.34331 -0.29265 -0.38423 0.16066 0.06941 18 2PX 0.06508 0.22453 0.12581 0.06797 0.01392 19 2PY -0.01498 -0.15200 0.05967 -0.09238 -0.01863 20 2PZ -0.03339 -0.01524 -0.06965 -0.10465 0.00934 21 3S -1.68280 0.87165 1.76217 -0.22165 -0.45831 22 3PX -0.32670 -0.58272 -0.17870 -0.08592 -0.57629 23 3PY -0.30304 0.84071 -0.93778 0.14103 0.41095 24 3PZ 0.46262 0.46209 0.27926 0.32070 0.93032 25 4XX 0.03695 0.02399 -0.00633 -0.03447 -0.03474 26 4YY 0.00625 0.01311 0.00554 0.03823 -0.00446 27 4ZZ -0.01606 -0.07597 -0.02597 0.01249 0.03787 28 4XY -0.01624 0.07658 0.00653 0.01024 0.02849 29 4XZ -0.02509 -0.00673 0.03835 0.00116 0.04269 30 4YZ 0.02216 0.00255 -0.01324 0.00630 -0.03796 31 3 C 1S -0.00423 -0.01005 0.00832 0.01478 -0.00058 32 2S -0.26961 -0.51508 -0.10285 0.08429 0.47512 33 2PX 0.02046 0.05176 0.18045 0.06081 -0.11019 34 2PY -0.02659 -0.00201 -0.04223 -0.11646 -0.18301 35 2PZ -0.20256 0.07208 0.07831 -0.03531 0.00977 36 3S 1.13042 1.06401 0.11070 -0.28485 -0.09580 37 3PX -0.43684 0.27897 -0.14794 -0.36073 0.51402 38 3PY -0.24832 -0.75805 0.54934 0.06885 -0.04010 39 3PZ 1.05818 -0.51839 0.02124 0.31475 0.21107 40 4XX -0.02098 -0.12471 0.04506 -0.05037 -0.06507 41 4YY -0.00360 0.05958 -0.05656 0.02820 0.07996 42 4ZZ 0.01147 0.00324 0.00442 0.02958 0.03180 43 4XY -0.02421 -0.03189 0.01821 0.01759 0.05185 44 4XZ 0.02004 0.03375 -0.00106 -0.02932 -0.08818 45 4YZ -0.01699 0.03216 0.01528 0.01596 0.04160 46 4 C 1S 0.00423 -0.01004 -0.00833 0.01475 0.00282 47 2S 0.26892 -0.51505 0.10303 0.08437 -0.41225 48 2PX -0.02047 0.05228 -0.18058 0.06082 0.10628 49 2PY -0.02627 0.00269 -0.04226 0.11710 -0.18200 50 2PZ 0.20251 0.07234 -0.07814 -0.03527 -0.01197 51 3S -1.12838 1.06700 -0.11181 -0.28326 -0.13208 52 3PX 0.43633 0.27714 0.14945 -0.36296 -0.52468 53 3PY -0.24919 0.75510 0.54967 -0.07196 -0.08517 54 3PZ -1.05611 -0.51606 -0.02344 0.31488 -0.21291 55 4XX 0.02101 -0.12464 -0.04507 -0.05028 0.07007 56 4YY 0.00363 0.05940 0.05660 0.02801 -0.07749 57 4ZZ -0.01160 0.00334 -0.00444 0.02963 -0.03285 58 4XY -0.02425 0.03176 0.01837 -0.01755 0.05916 59 4XZ -0.02008 0.03352 0.00113 -0.02949 0.08671 60 4YZ -0.01697 -0.03216 0.01530 -0.01584 0.04300 61 5 H 1S -0.07713 -0.35817 0.03857 0.02820 0.35386 62 2S -0.03890 -0.48440 0.15345 -0.23336 0.29905 63 6 H 1S 0.07763 -0.35739 -0.03903 0.02833 -0.34849 64 2S 0.03965 -0.48417 -0.15392 -0.23283 -0.29058 65 7 H 1S 0.01536 0.31559 -0.13568 0.17151 0.07212 66 2S -0.16833 -0.17629 -0.11828 -0.15742 -0.02762 67 8 H 1S -0.01515 0.31472 0.13585 0.17055 -0.07234 68 2S 0.16707 -0.17754 0.11844 -0.15878 0.04361 69 9 C 1S -0.00387 -0.00176 -0.00084 -0.01472 0.03158 70 2S -0.04051 0.15378 -0.02903 -0.26230 0.40168 71 2PX -0.06140 0.10789 0.00000 -0.15179 0.19076 72 2PY -0.06650 0.00484 0.01550 -0.06560 -0.02340 73 2PZ -0.06068 -0.18444 0.06376 -0.13075 0.03196 74 3S 0.17387 -0.92050 0.44817 0.99794 -1.56748 75 3PX 0.09354 0.28147 -0.10474 0.26556 -1.06875 76 3PY 0.60632 -0.04147 -0.34199 0.34761 0.14482 77 3PZ 0.15004 0.13420 -0.14020 0.43784 -0.35876 78 4XX -0.00798 0.04073 0.01064 0.02908 0.09996 79 4YY -0.00747 0.03131 0.00326 -0.01431 0.00889 80 4ZZ 0.00212 -0.06198 -0.00604 -0.05740 -0.05408 81 4XY 0.00830 0.03761 -0.01057 -0.06930 -0.00848 82 4XZ -0.00882 -0.03757 0.00177 0.00141 0.02187 83 4YZ 0.00285 -0.10577 0.01326 -0.05418 0.00972 84 10 H 1S -0.01363 -0.11933 -0.02146 -0.02320 -0.03713 85 2S -0.07354 0.36508 -0.03164 0.04833 0.30794 86 11 H 1S -0.04232 -0.14631 0.02378 -0.11310 0.35439 87 2S -0.23051 0.06383 0.08194 -0.41861 0.50232 88 12 C 1S 0.00384 -0.00173 0.00087 -0.01470 -0.03283 89 2S 0.04038 0.15366 0.02976 -0.26167 -0.42023 90 2PX 0.06141 0.10810 0.00023 -0.15171 -0.19376 91 2PY -0.06637 -0.00458 0.01540 0.06556 -0.02100 92 2PZ 0.06123 -0.18402 -0.06386 -0.13118 -0.02183 93 3S -0.17224 -0.91837 -0.45101 0.99776 1.67070 94 3PX -0.09415 0.27965 0.10507 0.26406 1.04300 95 3PY 0.60540 0.04143 -0.34106 -0.34641 0.11953 96 3PZ -0.15155 0.13490 0.14053 0.44178 0.35469 97 4XX 0.00794 0.04079 -0.01064 0.02892 -0.10168 98 4YY 0.00752 0.03144 -0.00321 -0.01410 -0.01116 99 4ZZ -0.00213 -0.06210 0.00608 -0.05736 0.05537 100 4XY 0.00829 -0.03764 -0.01068 0.06942 -0.00733 101 4XZ 0.00881 -0.03747 -0.00187 0.00141 -0.02693 102 4YZ 0.00276 0.10554 0.01332 0.05410 0.00642 103 13 H 1S 0.04217 -0.14610 -0.02381 -0.11311 -0.35709 104 2S 0.23069 0.06440 -0.08138 -0.41819 -0.50214 105 14 H 1S 0.01325 -0.11860 0.02155 -0.02245 0.03145 106 2S 0.07277 0.36389 0.03212 0.04991 -0.33606 107 15 C 1S 0.00001 -0.01185 -0.00003 0.01934 -0.00227 108 2S 0.00033 -0.32672 -0.00055 0.36357 -0.03963 109 2PX -0.00019 0.31174 0.00023 -0.09804 0.00472 110 2PY -0.22571 -0.00006 -0.04176 -0.00009 -0.05796 111 2PZ -0.00003 -0.09616 -0.00006 0.02534 0.00101 112 3S -0.00092 1.10284 0.00136 -0.47496 0.10374 113 3PX 0.00040 -0.41265 -0.00039 0.39828 -0.00372 114 3PY 0.96706 0.00042 -0.18359 -0.00021 0.11356 115 3PZ 0.00019 0.19976 -0.00003 0.26269 0.00642 116 4XX 0.00007 -0.09002 -0.00011 0.16400 -0.00240 117 4YY 0.00003 0.00849 0.00001 0.00534 -0.00029 118 4ZZ -0.00005 0.01744 -0.00001 -0.04557 -0.00316 119 4XY -0.02863 0.00002 -0.14350 0.00002 0.01800 120 4XZ -0.00001 0.06474 0.00005 -0.15224 0.00229 121 4YZ 0.01158 0.00006 -0.07347 0.00002 0.05198 122 16 C 1S -0.00068 0.02246 0.00831 -0.01566 0.00599 123 2S -0.32301 0.13211 0.48029 -0.22770 -0.42416 124 2PX -0.09684 -0.08389 0.06493 -0.09951 -0.21765 125 2PY -0.09496 0.15220 -0.00845 -0.04343 -0.21852 126 2PZ 0.04289 0.13514 0.12267 -0.06108 0.06213 127 3S 2.44044 -0.05118 -1.65520 -0.16907 1.36203 128 3PX -0.65928 -0.01720 0.15793 0.50762 0.97109 129 3PY 1.47467 -0.29209 -0.71680 0.33589 1.03003 130 3PZ 0.75344 -0.29269 -0.81187 0.04652 -1.01648 131 4XX 0.00401 0.04346 0.07103 -0.02256 0.00983 132 4YY 0.01663 0.03628 -0.00014 -0.02633 -0.00450 133 4ZZ 0.03141 -0.05174 -0.03173 -0.02168 -0.02546 134 4XY -0.01084 0.03885 0.01561 -0.01112 -0.00764 135 4XZ -0.08335 0.03638 -0.00787 -0.00533 0.02151 136 4YZ 0.04206 0.01398 0.00007 0.10953 -0.06543 137 17 C 1S 0.00067 0.02249 -0.00829 -0.01567 -0.00643 138 2S 0.32267 0.13287 -0.47979 -0.22828 0.44607 139 2PX 0.09676 -0.08370 -0.06488 -0.09954 0.22368 140 2PY -0.09488 -0.15258 -0.00852 0.04328 -0.22315 141 2PZ -0.04302 0.13510 -0.12246 -0.06166 -0.05638 142 3S -2.44007 -0.05648 1.65498 -0.16822 -1.37999 143 3PX 0.65916 -0.01703 -0.15802 0.50660 -0.94069 144 3PY 1.47497 0.29627 -0.71672 -0.33542 1.05687 145 3PZ -0.75250 -0.29368 0.81110 0.04937 0.99875 146 4XX -0.00405 0.04352 -0.07097 -0.02264 -0.01409 147 4YY -0.01672 0.03624 0.00022 -0.02623 0.00984 148 4ZZ -0.03132 -0.05176 0.03166 -0.02172 0.02207 149 4XY -0.01087 -0.03890 0.01553 0.01109 -0.01308 150 4XZ 0.08330 0.03642 0.00792 -0.00523 -0.02311 151 4YZ 0.04209 -0.01395 0.00011 -0.10963 -0.06591 152 18 H 1S -0.00021 0.20108 0.00018 -0.20669 -0.00734 153 2S 0.00059 -0.66450 -0.00062 0.26693 -0.02368 154 19 H 1S 0.40478 0.09885 -0.23394 0.03055 -0.31024 155 2S 0.05340 -0.30754 -0.05689 -0.00607 -0.11657 156 20 H 1S -0.40473 0.09869 0.23382 0.03110 0.29454 157 2S -0.05330 -0.30868 0.05671 -0.00536 0.11174 158 21 H 1S -0.00005 0.13570 0.00005 0.03392 -0.00261 159 2S 0.00046 -0.54773 -0.00057 0.33230 -0.02690 160 22 O 1S 0.00021 0.00269 0.00781 -0.01433 -0.01521 161 2S -0.41916 0.11195 0.05968 -0.29590 -0.19275 162 2PX 0.16316 0.12231 -0.26116 -0.05357 0.08167 163 2PY 0.26636 -0.00078 0.27674 0.14970 0.13978 164 2PZ -0.21745 0.07343 -0.29943 0.42954 0.03608 165 3S 0.53313 -0.17360 0.09794 0.85144 0.92398 166 3PX -0.59065 -0.06729 0.52110 0.16890 0.09499 167 3PY -0.55081 0.06702 -0.38493 -0.21717 -0.21539 168 3PZ 0.48020 -0.06510 0.37538 -0.82442 -0.11043 169 4XX -0.15611 0.04692 -0.06752 -0.16033 -0.03849 170 4YY -0.08219 -0.01594 0.08965 0.00284 -0.07178 171 4ZZ -0.15191 0.06537 0.04718 -0.10309 -0.08037 172 4XY 0.02777 -0.02870 0.02376 0.05210 -0.01196 173 4XZ 0.04904 -0.02538 -0.10536 0.01875 -0.01207 174 4YZ 0.00037 -0.01055 -0.00833 0.05563 -0.02972 175 23 O 1S -0.00021 0.00270 -0.00779 -0.01433 0.01549 176 2S 0.41907 0.11233 -0.05935 -0.29602 0.19567 177 2PX -0.16315 0.12184 0.26125 -0.05349 -0.08040 178 2PY 0.26606 0.00082 0.27682 -0.14955 0.15634 179 2PZ 0.21753 0.07328 0.29953 0.42955 -0.01149 180 3S -0.53301 -0.17422 -0.09878 0.85058 -0.94010 181 3PX 0.59052 -0.06629 -0.52110 0.16818 -0.08095 182 3PY -0.55017 -0.06741 -0.38513 0.21702 -0.23867 183 3PZ -0.48052 -0.06507 -0.37534 -0.82441 0.06279 184 4XX 0.15608 0.04695 0.06769 -0.16032 0.04356 185 4YY 0.08219 -0.01581 -0.08967 0.00277 0.06504 186 4ZZ 0.15187 0.06558 -0.04702 -0.10312 0.08623 187 4XY 0.02778 0.02872 0.02377 -0.05212 -0.01245 188 4XZ -0.04902 -0.02546 0.10534 0.01892 0.01207 189 4YZ 0.00025 0.01047 -0.00829 -0.05563 -0.03331 111 112 113 114 115 V V V V V Eigenvalues -- 1.14722 1.19658 1.22465 1.23172 1.24548 1 1 C 1S 0.02353 -0.01643 -0.01819 0.01686 0.00556 2 2S 0.60938 -0.57199 -0.51862 0.31326 -0.04409 3 2PX -0.00191 0.09424 -0.08245 -0.03889 0.08581 4 2PY 0.02302 0.04832 -0.07983 -0.04681 0.00333 5 2PZ -0.10727 0.06774 0.12524 -0.01210 -0.04307 6 3S -1.47442 2.03207 0.48150 -1.20161 -0.35945 7 3PX -0.19448 0.08044 0.07453 0.15544 -0.11027 8 3PY 0.03619 -0.43103 -0.44392 0.50260 0.23187 9 3PZ 0.76311 -0.66991 -0.70853 0.13523 0.27019 10 4XX -0.06241 -0.00268 0.05632 -0.03997 -0.01736 11 4YY 0.09269 -0.08663 -0.01208 0.03477 0.01679 12 4ZZ 0.05022 0.04611 -0.09546 0.04241 0.01284 13 4XY -0.05948 -0.01218 -0.00802 -0.01788 0.18928 14 4XZ 0.01041 0.09149 0.00443 0.05831 -0.02015 15 4YZ -0.07013 0.04516 -0.03197 -0.05659 0.04064 16 2 C 1S 0.02424 -0.01638 0.01846 0.01669 0.00525 17 2S 0.61639 -0.57090 0.52246 0.30786 -0.05150 18 2PX -0.00048 0.09460 0.08329 -0.03986 0.08604 19 2PY -0.02461 -0.04849 -0.07992 0.04770 -0.00259 20 2PZ -0.10698 0.06747 -0.12618 -0.01055 -0.04238 21 3S -1.51613 2.02712 -0.49919 -1.19730 -0.34975 22 3PX -0.24729 0.07578 -0.07543 0.15651 -0.11768 23 3PY -0.00037 0.43522 -0.44910 -0.49644 -0.22744 24 3PZ 0.85007 -0.66203 0.71571 0.12644 0.27385 25 4XX -0.06570 -0.00285 -0.05704 -0.03942 -0.01671 26 4YY 0.09258 -0.08664 0.01291 0.03461 0.01674 27 4ZZ 0.05362 0.04630 0.09599 0.04153 0.01139 28 4XY 0.06233 0.01231 -0.00936 0.01804 -0.18907 29 4XZ 0.01439 0.09176 -0.00388 0.05849 -0.01993 30 4YZ 0.06695 -0.04550 -0.03161 0.05694 -0.04071 31 3 C 1S -0.02617 0.01116 -0.01786 0.00842 -0.01579 32 2S -0.69863 0.35439 -0.10025 -0.23782 -0.28605 33 2PX 0.03318 -0.02389 0.04326 0.19656 0.09378 34 2PY 0.00760 -0.08478 -0.36522 -0.08527 -0.05736 35 2PZ 0.01882 0.13013 0.05235 0.00342 -0.00237 36 3S 2.62707 -1.36886 1.54844 0.83055 0.32530 37 3PX 0.15845 0.52038 -0.50896 -0.36853 -0.84635 38 3PY -0.53813 0.61735 1.79619 0.20528 0.42881 39 3PZ 0.02704 -1.01810 -0.33410 0.48220 0.46160 40 4XX -0.06378 0.07287 0.06607 0.07418 0.01613 41 4YY -0.02565 -0.00267 -0.13010 -0.07803 -0.01258 42 4ZZ 0.01849 -0.04506 0.02151 0.01883 -0.05535 43 4XY 0.08247 0.07740 0.03615 0.03445 0.02233 44 4XZ 0.01736 -0.05386 -0.08048 0.02171 -0.05928 45 4YZ 0.01768 0.00485 -0.06037 0.02471 -0.01876 46 4 C 1S -0.02604 0.01116 0.01778 0.00818 -0.01590 47 2S -0.73811 0.35243 0.09349 -0.23963 -0.28716 48 2PX 0.04265 -0.02342 -0.03988 0.19716 0.09454 49 2PY -0.02353 0.08376 -0.36388 0.08919 0.06033 50 2PZ 0.01767 0.12967 -0.05227 0.00398 -0.00227 51 3S 2.62615 -1.37168 -1.53292 0.84958 0.33394 52 3PX 0.11272 0.51854 0.49564 -0.37564 -0.85257 53 3PY 0.53136 -0.61804 1.79351 -0.22509 -0.44919 54 3PZ 0.00903 -1.01735 0.34381 0.47875 0.45707 55 4XX -0.05782 0.07320 -0.06518 0.07500 0.01708 56 4YY -0.03258 -0.00292 0.12920 -0.07968 -0.01391 57 4ZZ 0.01561 -0.04530 -0.02195 0.01910 -0.05543 58 4XY -0.07759 -0.07710 0.03568 -0.03465 -0.02290 59 4XZ 0.02501 -0.05336 0.08029 0.02102 -0.06000 60 4YZ -0.01392 -0.00470 -0.06032 -0.02396 0.01954 61 5 H 1S -0.05081 0.02480 0.00006 0.14341 0.03348 62 2S -0.08708 -0.13294 0.06973 0.23402 -0.19630 63 6 H 1S -0.08257 0.02227 0.00090 0.14336 0.03021 64 2S -0.11431 -0.13560 -0.07078 0.23519 -0.20057 65 7 H 1S 0.00347 -0.03099 -0.55129 -0.03388 -0.12453 66 2S -0.17516 -0.03163 -0.83709 -0.18741 -0.32006 67 8 H 1S -0.00312 -0.03111 0.55060 -0.04024 -0.13041 68 2S -0.17287 -0.03148 0.83254 -0.19673 -0.32858 69 9 C 1S 0.01558 0.02240 -0.00618 0.01873 -0.04898 70 2S 0.22798 0.30361 -0.01390 0.36904 -0.96948 71 2PX 0.04200 -0.03624 -0.14227 -0.17001 0.13127 72 2PY 0.02857 0.00843 -0.04962 -0.06072 0.07826 73 2PZ -0.12553 0.06856 -0.00298 -0.05169 0.01265 74 3S -1.25942 -0.93969 1.02361 -0.41647 2.18820 75 3PX 0.25631 -0.02745 0.52550 0.22086 -0.47716 76 3PY -0.29538 -0.40109 -1.11267 0.03114 0.22828 77 3PZ 0.04811 0.02567 0.53064 0.21723 0.12871 78 4XX 0.02592 0.00009 -0.06008 -0.00483 -0.07353 79 4YY 0.02563 0.02765 0.02405 0.03853 -0.07968 80 4ZZ -0.01905 0.02653 0.03743 0.02581 -0.00742 81 4XY 0.01802 -0.07272 -0.06931 -0.03674 -0.04774 82 4XZ 0.05371 0.07048 -0.01214 0.03020 0.03748 83 4YZ -0.04142 0.06265 0.04216 0.04076 0.08893 84 10 H 1S 0.06289 0.12890 0.17794 0.06958 -0.15140 85 2S 0.34570 0.18932 0.22505 0.28243 -0.35377 86 11 H 1S 0.04434 0.16161 -0.06693 0.07899 -0.12987 87 2S 0.01043 0.14759 -0.13239 -0.11311 -0.16021 88 12 C 1S 0.01277 0.02229 0.00586 0.01866 -0.04907 89 2S 0.19269 0.30221 0.00736 0.36875 -0.96936 90 2PX 0.02514 -0.03671 0.14106 -0.17180 0.12978 91 2PY -0.03061 -0.00856 -0.04931 0.06119 -0.07772 92 2PZ -0.12804 0.06887 0.00154 -0.05210 0.01335 93 3S -1.11889 -0.93341 -1.00505 -0.40438 2.20020 94 3PX 0.34804 -0.02641 -0.52368 0.22749 -0.47277 95 3PY 0.30738 0.40055 -1.11723 -0.01882 -0.21741 96 3PZ 0.08038 0.02428 -0.52409 0.22458 0.13211 97 4XX 0.01695 -0.00030 0.05902 -0.00577 -0.07418 98 4YY 0.02485 0.02758 -0.02449 0.03878 -0.07945 99 4ZZ -0.01413 0.02683 -0.03703 0.02649 -0.00690 100 4XY -0.01867 0.07278 -0.06874 0.03752 0.04862 101 4XZ 0.05162 0.07037 0.01291 0.02997 0.03736 102 4YZ 0.04207 -0.06246 0.04069 -0.04126 -0.08925 103 13 H 1S 0.01345 0.16100 0.06584 0.07796 -0.13050 104 2S -0.03338 0.14648 0.12713 -0.11528 -0.16118 105 14 H 1S 0.06598 0.12842 -0.17842 0.07191 -0.15004 106 2S 0.31814 0.18729 -0.22462 0.28478 -0.35220 107 15 C 1S 0.05057 0.04543 0.00013 -0.00684 0.03633 108 2S 0.87490 0.75370 0.00249 -0.08758 0.59812 109 2PX -0.11709 0.34461 -0.00056 -0.09729 -0.00330 110 2PY -0.00248 0.00001 0.00676 -0.00006 0.00018 111 2PZ -0.02272 0.02050 -0.00093 -0.08718 -0.07378 112 3S -2.31723 -1.17892 -0.01023 -0.36732 -1.78698 113 3PX 0.08719 -0.64167 0.00391 0.54338 0.05045 114 3PY 0.00491 0.00052 -0.26600 0.00134 0.00107 115 3PZ -0.13190 -0.47393 0.00569 0.59973 0.40759 116 4XX 0.05535 -0.03904 0.00043 0.03682 0.01965 117 4YY -0.00200 0.12105 0.00036 0.04947 0.02424 118 4ZZ 0.07534 0.04285 -0.00095 -0.15500 -0.00880 119 4XY 0.00083 0.00007 -0.05943 0.00035 0.00037 120 4XZ -0.05649 0.00236 0.00131 0.19158 0.07725 121 4YZ 0.00220 0.00006 0.00246 0.00019 -0.00004 122 16 C 1S 0.00562 -0.01708 0.00154 -0.00495 0.02010 123 2S -0.24895 -0.28901 -0.11151 -0.48769 0.43037 124 2PX -0.06592 -0.12114 -0.08521 -0.21158 0.16395 125 2PY -0.06401 -0.03677 0.05696 0.07007 -0.09121 126 2PZ -0.07080 0.10663 -0.11459 -0.00783 0.00476 127 3S 0.22446 0.69340 -0.79347 1.20857 -0.73803 128 3PX -0.30936 -0.17778 0.64044 0.21290 -0.61758 129 3PY 0.35644 0.21216 -0.69910 -0.42499 0.38908 130 3PZ 0.16443 0.14040 0.15603 0.11610 0.21028 131 4XX 0.05372 -0.12060 -0.00812 0.04201 0.12044 132 4YY -0.05799 -0.04277 -0.01428 -0.06651 0.00167 133 4ZZ 0.03242 0.11841 -0.01409 0.02934 -0.04844 134 4XY -0.07159 0.15496 0.02571 0.04486 0.06088 135 4XZ 0.01777 0.03251 0.05234 0.03962 0.04136 136 4YZ -0.00980 0.04076 0.03447 -0.04286 0.08078 137 17 C 1S 0.00508 -0.01712 -0.00136 -0.00499 0.02021 138 2S -0.21083 -0.28736 0.11028 -0.48893 0.43112 139 2PX -0.04670 -0.12049 0.08393 -0.21206 0.16282 140 2PY 0.04474 0.03601 0.05702 -0.07112 0.09085 141 2PZ -0.07592 0.10677 0.11468 -0.00956 0.00441 142 3S 0.10366 0.68780 0.79813 1.20096 -0.75435 143 3PX -0.39228 -0.17902 -0.64266 0.21723 -0.60716 144 3PY -0.26484 -0.20872 -0.69890 0.43226 -0.37939 145 3PZ 0.25250 0.14149 -0.15374 0.12189 0.20753 146 4XX 0.05262 -0.12060 0.00989 0.04174 0.12077 147 4YY -0.05733 -0.04274 0.01348 -0.06666 0.00157 148 4ZZ 0.03444 0.11830 0.01390 0.02934 -0.04900 149 4XY 0.07068 -0.15503 0.02483 -0.04517 -0.06114 150 4XZ 0.01584 0.03239 -0.05150 0.04016 0.04175 151 4YZ 0.00394 -0.04103 0.03407 0.04221 -0.08110 152 18 H 1S 0.16643 0.22328 -0.00028 -0.12535 0.12368 153 2S 0.51347 0.49424 -0.00036 -0.09542 0.08463 154 19 H 1S 0.15384 0.25391 -0.01958 -0.01657 0.11100 155 2S 0.06788 -0.29654 -0.10857 -0.38270 0.47399 156 20 H 1S 0.18029 0.25437 0.02065 -0.01580 0.11006 157 2S 0.07759 -0.29679 0.10873 -0.38304 0.47196 158 21 H 1S 0.05296 0.12195 0.00202 0.16512 0.20615 159 2S 0.61111 -0.21982 0.00325 0.24020 0.34887 160 22 O 1S -0.00484 0.01611 -0.00635 0.01211 -0.00470 161 2S -0.05398 0.24885 -0.14988 0.18213 0.06307 162 2PX -0.01749 0.03513 -0.11021 0.34522 0.23171 163 2PY 0.18701 0.22627 -0.00527 -0.16810 0.01173 164 2PZ -0.27912 0.00775 0.15195 0.08339 -0.01854 165 3S 0.25341 -0.51297 0.36058 -0.54601 0.13423 166 3PX -0.14046 -0.12337 0.28961 -0.85017 -0.51434 167 3PY -0.25919 -0.40906 0.08080 0.32468 0.05770 168 3PZ 0.53630 0.14946 -0.40018 -0.11590 0.15921 169 4XX -0.06637 0.12331 -0.06937 0.09388 -0.03344 170 4YY 0.07429 0.05718 -0.04542 -0.05461 -0.00688 171 4ZZ -0.07524 0.02842 -0.00350 0.13589 0.05866 172 4XY -0.00425 -0.05024 -0.00627 0.04430 0.01196 173 4XZ 0.00196 -0.04166 0.02756 -0.01515 -0.04833 174 4YZ -0.04671 0.06525 0.05981 0.07765 -0.00556 175 23 O 1S -0.00351 0.01614 0.00641 0.01207 -0.00481 176 2S -0.03742 0.24926 0.15217 0.18041 0.06101 177 2PX -0.02442 0.03486 0.11659 0.34366 0.23098 178 2PY -0.17389 -0.22604 -0.00365 0.16845 -0.01198 179 2PZ -0.28083 0.00796 -0.15051 0.08503 -0.01617 180 3S 0.17300 -0.51454 -0.36386 -0.54378 0.14194 181 3PX -0.14826 -0.12296 -0.30401 -0.84705 -0.51076 182 3PY 0.23888 0.40853 0.07683 -0.32587 -0.05843 183 3PZ 0.54325 0.14911 0.39889 -0.12031 0.15349 184 4XX -0.06291 0.12332 0.06984 0.09303 -0.03448 185 4YY 0.08008 0.05747 0.04475 -0.05505 -0.00736 186 4ZZ -0.06804 0.02853 0.00550 0.13588 0.05845 187 4XY 0.00315 0.05025 -0.00700 -0.04423 -0.01203 188 4XZ 0.00306 -0.04168 -0.02824 -0.01465 -0.04835 189 4YZ 0.04399 -0.06535 0.05899 -0.07863 0.00482 116 117 118 119 120 V V V V V Eigenvalues -- 1.29743 1.34488 1.37464 1.43122 1.44008 1 1 C 1S 0.03280 0.01431 0.00998 0.00449 0.02445 2 2S 0.61788 0.42868 0.22970 -0.04556 0.45460 3 2PX -0.19129 -0.05308 -0.01429 -0.06937 0.07296 4 2PY -0.02106 0.07184 -0.06217 -0.07634 -0.02356 5 2PZ 0.07668 -0.09544 -0.02917 0.01784 -0.04667 6 3S -1.77139 -0.65033 -1.95477 -0.55201 -2.27902 7 3PX 1.28930 -0.02686 -0.49882 0.21407 -0.31929 8 3PY 0.23657 -0.15292 0.08766 0.60682 -0.69692 9 3PZ -1.43572 0.41353 0.99974 -0.12961 0.93639 10 4XX -0.04734 -0.17830 0.06852 0.02048 -0.06728 11 4YY 0.01090 0.06603 0.00668 0.03010 0.00343 12 4ZZ 0.11343 0.09963 -0.06339 -0.08076 0.09291 13 4XY -0.00376 -0.00443 -0.01841 -0.08013 0.00852 14 4XZ -0.02607 0.05199 -0.03973 -0.14421 0.08111 15 4YZ -0.08371 0.01898 -0.01009 -0.02490 -0.01477 16 2 C 1S -0.03281 0.01447 -0.00999 0.00442 -0.02444 17 2S -0.61663 0.43150 -0.22911 -0.04641 -0.45457 18 2PX 0.19050 -0.05324 0.01446 -0.06923 -0.07307 19 2PY -0.02120 -0.07178 -0.06257 0.07606 -0.02350 20 2PZ -0.07660 -0.09551 0.02895 0.01777 0.04650 21 3S 1.76950 -0.66164 1.95604 -0.54294 2.27948 22 3PX -1.28840 -0.02640 0.49791 0.21483 0.31927 23 3PY 0.23782 0.15526 0.09051 -0.60821 -0.69741 24 3PZ 1.43621 0.41568 -0.99829 -0.13286 -0.93717 25 4XX 0.04708 -0.17858 -0.06869 0.02038 0.06745 26 4YY -0.01079 0.06607 -0.00659 0.03006 -0.00349 27 4ZZ -0.11338 0.10010 0.06352 -0.08068 -0.09304 28 4XY -0.00298 0.00460 -0.01834 0.08018 0.00817 29 4XZ 0.02617 0.05213 0.04001 -0.14422 -0.08127 30 4YZ -0.08336 -0.01889 -0.01011 0.02483 -0.01508 31 3 C 1S -0.00891 0.00546 0.00486 -0.00935 -0.00502 32 2S 0.12398 0.07154 0.27578 -0.05876 0.19684 33 2PX -0.08679 -0.03739 -0.02100 0.02361 -0.11920 34 2PY -0.07762 -0.02733 -0.10075 -0.05272 -0.00614 35 2PZ 0.06808 -0.02252 0.06262 -0.02056 -0.06522 36 3S 0.40933 -0.02763 -1.29556 0.11274 -1.07119 37 3PX 0.11713 0.01316 0.06879 -0.47082 0.23344 38 3PY -0.44238 -0.27441 1.11870 0.62727 0.46437 39 3PZ -0.32199 0.26521 -1.04472 0.50240 -0.14563 40 4XX 0.00015 -0.06405 0.07074 -0.22698 -0.09239 41 4YY -0.00799 0.02825 -0.02983 0.00458 -0.00445 42 4ZZ 0.00527 0.00101 -0.06211 0.19506 0.06480 43 4XY -0.10482 0.11359 0.05110 -0.04278 -0.09940 44 4XZ -0.00040 -0.09616 -0.09699 0.01292 0.02402 45 4YZ -0.01789 -0.00568 -0.03447 0.08447 0.00486 46 4 C 1S 0.00901 0.00543 -0.00481 -0.00932 0.00506 47 2S -0.12279 0.07173 -0.27527 -0.05924 -0.19642 48 2PX 0.08648 -0.03760 0.02090 0.02358 0.11921 49 2PY -0.07814 0.02733 -0.10125 0.05183 -0.00582 50 2PZ -0.06819 -0.02277 -0.06253 -0.02064 0.06516 51 3S -0.41106 -0.03032 1.29326 0.11323 1.07037 52 3PX -0.11488 0.01340 -0.06852 -0.47253 -0.23289 53 3PY -0.43743 0.27374 1.12227 -0.62121 0.46257 54 3PZ 0.32249 0.26391 1.04378 0.50651 0.14544 55 4XX -0.00039 -0.06383 -0.07027 -0.22713 0.09245 56 4YY 0.00831 0.02813 0.02992 0.00493 0.00425 57 4ZZ -0.00513 0.00087 0.06162 0.19495 -0.06465 58 4XY -0.10475 -0.11297 0.05123 0.04282 -0.09945 59 4XZ 0.00054 -0.09604 0.09701 0.01285 -0.02406 60 4YZ -0.01801 0.00578 -0.03412 -0.08461 0.00487 61 5 H 1S 0.55981 -0.03831 -0.06824 0.16698 -0.07152 62 2S 0.92353 -0.05361 -0.09190 0.19454 -0.19193 63 6 H 1S -0.56015 -0.03802 0.06733 0.16712 0.07192 64 2S -0.92263 -0.05318 0.09087 0.19480 0.19214 65 7 H 1S 0.09057 0.16023 -0.15960 -0.17213 -0.03572 66 2S 0.11046 0.03502 -0.21949 -0.27647 -0.02860 67 8 H 1S -0.08915 0.16027 0.16049 -0.17093 0.03569 68 2S -0.10809 0.03521 0.22131 -0.27432 0.02798 69 9 C 1S -0.00553 -0.01507 -0.00210 -0.01922 0.00107 70 2S -0.20097 -0.34619 -0.07013 -0.27190 0.01205 71 2PX -0.04368 0.02105 -0.08290 0.11853 0.04879 72 2PY -0.02669 0.01450 0.00234 0.05485 0.03060 73 2PZ -0.15785 -0.07916 0.01252 0.10865 0.07556 74 3S 0.22082 0.62621 0.75231 0.90623 0.14414 75 3PX 0.66215 -0.02970 0.46807 -0.48849 -0.40006 76 3PY -0.02944 0.11452 -0.72830 0.07772 -0.10968 77 3PZ 0.65732 0.18129 0.29977 -0.13072 -0.31968 78 4XX -0.07857 0.02004 -0.03967 0.19907 0.07237 79 4YY -0.01505 -0.01406 0.01420 -0.03566 -0.00852 80 4ZZ 0.06176 -0.04592 0.04000 -0.18430 -0.05377 81 4XY 0.00911 -0.09319 -0.05508 -0.10504 -0.00652 82 4XZ -0.04583 0.07856 -0.01902 0.02106 -0.01066 83 4YZ -0.01458 0.00002 0.02140 -0.20753 -0.04428 84 10 H 1S 0.12180 -0.05145 0.10315 -0.11331 -0.07958 85 2S 0.08727 0.03301 -0.01499 -0.17724 -0.06746 86 11 H 1S -0.16692 -0.06017 -0.08262 -0.06619 0.06516 87 2S -0.31902 -0.18737 -0.10557 0.15649 0.17280 88 12 C 1S 0.00568 -0.01501 0.00207 -0.01937 -0.00102 89 2S 0.20414 -0.34585 0.06942 -0.27405 -0.01150 90 2PX 0.04287 0.02092 0.08276 0.11880 -0.04898 91 2PY -0.02599 -0.01465 0.00243 -0.05464 0.03051 92 2PZ 0.15768 -0.07940 -0.01296 0.10865 -0.07553 93 3S -0.22670 0.62488 -0.75167 0.91132 -0.14510 94 3PX -0.65925 -0.02890 -0.46617 -0.49025 0.39978 95 3PY -0.03133 -0.11468 -0.72938 -0.08106 -0.10862 96 3PZ -0.65843 0.18268 -0.29844 -0.13176 0.32029 97 4XX 0.07879 0.01964 0.03897 0.19894 -0.07239 98 4YY 0.01530 -0.01401 -0.01426 -0.03534 0.00867 99 4ZZ -0.06170 -0.04550 -0.03933 -0.18475 0.05362 100 4XY 0.00904 0.09325 -0.05561 0.10478 -0.00614 101 4XZ 0.04582 0.07841 0.01904 0.02137 0.01058 102 4YZ -0.01414 0.00015 0.02048 0.20758 -0.04423 103 13 H 1S 0.16707 -0.06018 0.08216 -0.06654 -0.06480 104 2S 0.31886 -0.18788 0.10467 0.15597 -0.17274 105 14 H 1S -0.12154 -0.05102 -0.10304 -0.11416 0.07994 106 2S -0.08651 0.03325 0.01510 -0.17841 0.06782 107 15 C 1S -0.00019 -0.03036 -0.00004 0.00970 0.00004 108 2S -0.00303 -0.60699 -0.00050 0.11401 0.00040 109 2PX -0.00044 -0.04903 -0.00010 0.02165 0.00001 110 2PY 0.05373 -0.00008 0.22289 0.00030 -0.04008 111 2PZ 0.00008 0.00512 0.00009 -0.02160 0.00000 112 3S 0.00753 1.60202 0.00144 -0.31406 -0.00147 113 3PX 0.00128 -0.01450 0.00033 -0.03734 -0.00038 114 3PY -0.11033 0.00024 1.23001 0.00111 -0.11988 115 3PZ -0.00047 -0.43538 0.00057 0.08748 -0.00017 116 4XX -0.00008 -0.12476 0.00004 0.05230 -0.00005 117 4YY 0.00004 0.11807 0.00004 0.03365 0.00023 118 4ZZ -0.00022 -0.02306 -0.00011 -0.07298 -0.00017 119 4XY 0.00426 -0.00006 0.09877 0.00007 -0.34782 120 4XZ 0.00013 0.13128 -0.00005 0.07215 -0.00003 121 4YZ -0.02865 0.00011 -0.18270 -0.00020 -0.38332 122 16 C 1S -0.02445 -0.01311 0.02073 0.00135 0.00454 123 2S -0.53288 -0.25708 0.05719 0.07856 -0.11257 124 2PX 0.01725 -0.01794 -0.03076 0.09159 -0.08527 125 2PY 0.04280 0.01967 -0.00379 -0.03833 -0.03172 126 2PZ -0.18561 -0.11003 -0.02808 -0.06057 -0.05879 127 3S 2.24178 0.31617 -0.82354 -0.05433 0.20148 128 3PX -0.77580 -0.05194 -0.55764 -0.35352 0.33583 129 3PY 0.95920 -0.04495 -1.80981 0.12921 0.67405 130 3PZ 1.10200 0.15896 0.26158 0.23350 0.47805 131 4XX -0.08801 -0.08385 0.17014 -0.22090 0.11288 132 4YY 0.00853 0.01393 -0.01960 0.00074 0.00490 133 4ZZ 0.07302 0.00546 -0.08929 0.22683 -0.10920 134 4XY -0.00458 0.25614 0.02003 0.01870 -0.04074 135 4XZ 0.03725 0.10687 -0.00159 -0.03221 0.06794 136 4YZ 0.00427 0.11263 -0.02284 -0.05831 0.06956 137 17 C 1S 0.02437 -0.01319 -0.02073 0.00128 -0.00457 138 2S 0.53076 -0.25857 -0.05724 0.07802 0.11188 139 2PX -0.01819 -0.01794 0.03048 0.09158 0.08520 140 2PY 0.04194 -0.01983 -0.00391 0.03854 -0.03165 141 2PZ 0.18551 -0.11067 0.02818 -0.06030 0.05851 142 3S -2.23868 0.32210 0.82306 -0.04962 -0.20008 143 3PX 0.78006 -0.05425 0.55925 -0.35201 -0.33622 144 3PY 0.96286 0.04220 -1.80922 -0.13494 0.67424 145 3PZ -1.10331 0.16296 -0.26337 0.23191 -0.47684 146 4XX 0.08736 -0.08395 -0.17000 -0.22136 -0.11249 147 4YY -0.00842 0.01401 0.01963 0.00071 -0.00514 148 4ZZ -0.07292 0.00544 0.08907 0.22719 0.10908 149 4XY -0.00473 -0.25620 0.02023 -0.01858 -0.04113 150 4XZ -0.03733 0.10688 0.00153 -0.03225 -0.06764 151 4YZ 0.00451 -0.11264 -0.02272 0.05823 0.06907 152 18 H 1S -0.00082 -0.09037 -0.00017 0.00818 0.00020 153 2S -0.00076 -0.04226 -0.00037 0.09268 0.00029 154 19 H 1S 0.19536 0.02738 -0.12721 0.05045 0.14095 155 2S 0.28806 -0.00252 -0.21896 0.16048 0.31699 156 20 H 1S -0.19625 0.02805 0.12695 0.05044 -0.14101 157 2S -0.29066 -0.00130 0.21871 0.16063 -0.31679 158 21 H 1S -0.00069 -0.22276 -0.00010 0.02638 0.00007 159 2S -0.00069 -0.25995 -0.00001 -0.01614 0.00009 160 22 O 1S 0.01064 0.02158 -0.00673 0.00883 -0.00819 161 2S 0.04419 0.12593 -0.02806 0.12535 -0.14959 162 2PX -0.12196 -0.20671 0.36730 0.06706 0.01125 163 2PY -0.06252 -0.05923 -0.17787 0.00917 -0.03243 164 2PZ -0.14358 -0.10057 -0.31187 -0.02735 0.14419 165 3S -0.79647 -0.80883 0.06074 -0.37226 0.36233 166 3PX -0.04840 0.43723 -1.20270 -0.22535 0.03780 167 3PY -0.01505 -0.09401 0.65505 -0.04455 -0.00743 168 3PZ 0.24545 0.11722 0.99086 0.01543 -0.42715 169 4XX 0.04138 0.08617 -0.03482 0.21256 -0.28969 170 4YY -0.01082 -0.11499 -0.11854 -0.02394 -0.03053 171 4ZZ 0.03191 0.19940 0.11180 -0.06771 0.20085 172 4XY -0.04248 -0.12324 0.05236 0.04053 0.14840 173 4XZ 0.08916 0.00060 -0.05590 0.07695 -0.00840 174 4YZ 0.00091 0.02584 -0.08089 0.13222 0.13388 175 23 O 1S -0.01061 0.02160 0.00671 0.00884 0.00819 176 2S -0.04488 0.12586 0.02761 0.12531 0.14959 177 2PX 0.12078 -0.20708 -0.36750 0.06638 -0.01120 178 2PY -0.06180 0.05957 -0.17801 -0.00960 -0.03228 179 2PZ 0.14411 -0.10081 0.31208 -0.02678 -0.14441 180 3S 0.79582 -0.81086 -0.05969 -0.37191 -0.36234 181 3PX 0.05142 0.43703 1.20328 -0.22286 -0.03823 182 3PY -0.01572 0.09381 0.65570 0.04621 -0.00798 183 3PZ -0.24781 0.11780 -0.99137 0.01356 0.42796 184 4XX -0.04121 0.08616 0.03459 0.21269 0.28938 185 4YY 0.01013 -0.11504 0.11862 -0.02350 0.03032 186 4ZZ -0.03163 0.19949 -0.11201 -0.06829 -0.20034 187 4XY -0.04232 0.12343 0.05223 -0.04048 0.14857 188 4XZ -0.08883 0.00100 0.05600 0.07708 0.00831 189 4YZ 0.00066 -0.02607 -0.08064 -0.13235 0.13424 121 122 123 124 125 V V V V V Eigenvalues -- 1.46357 1.47630 1.48042 1.54388 1.58071 1 1 C 1S -0.00192 -0.03946 -0.00272 0.00012 -0.01758 2 2S -0.19685 -0.59446 0.04659 -0.17726 -0.53609 3 2PX -0.10343 -0.11971 0.03211 0.05557 0.06306 4 2PY -0.10843 0.04957 0.03912 -0.07659 -0.01531 5 2PZ 0.12240 0.04242 0.01810 0.20765 0.08606 6 3S -0.33254 4.11276 0.24059 -0.31160 2.03171 7 3PX 0.12840 1.09145 -0.22629 0.16499 0.40245 8 3PY 0.57034 2.30002 -0.43858 0.51237 1.01588 9 3PZ -0.31488 -1.88305 0.22573 -0.31855 -1.08722 10 4XX 0.03198 0.09360 -0.20205 -0.12407 0.09120 11 4YY -0.01349 0.01569 0.03564 -0.06569 0.00589 12 4ZZ -0.01725 -0.13030 0.16529 0.22303 -0.04796 13 4XY 0.26325 0.02618 0.18745 -0.33307 0.03745 14 4XZ 0.01934 -0.14637 0.16990 0.10045 0.10079 15 4YZ 0.05001 0.02554 0.00497 -0.27982 -0.01790 16 2 C 1S -0.00190 0.03942 -0.00320 0.00010 0.01757 17 2S -0.19636 0.59476 0.03950 -0.17699 0.53590 18 2PX -0.10319 0.12001 0.03042 0.05542 -0.06344 19 2PY 0.10822 0.04928 -0.03976 0.07630 -0.01511 20 2PZ 0.12226 -0.04179 0.01856 0.20740 -0.08597 21 3S -0.33093 -4.11153 0.29011 -0.31059 -2.03347 22 3PX 0.12857 -1.09293 -0.21297 0.16423 -0.40160 23 3PY -0.56833 2.30425 0.41104 -0.51381 1.01497 24 3PZ -0.31600 1.88606 0.20311 -0.31726 1.08757 25 4XX 0.03165 -0.09588 -0.20089 -0.12362 -0.09070 26 4YY -0.01336 -0.01533 0.03592 -0.06581 -0.00583 27 4ZZ -0.01704 0.13228 0.16354 0.22265 0.04741 28 4XY -0.26334 0.02431 -0.18760 0.33333 0.03734 29 4XZ 0.01941 0.14847 0.16793 0.10011 -0.10120 30 4YZ -0.05007 0.02590 -0.00536 0.27956 -0.01786 31 3 C 1S -0.03859 0.00350 -0.02068 -0.00744 0.01580 32 2S -0.42666 -0.22340 -0.19966 0.08554 0.40578 33 2PX 0.03746 0.02709 0.02484 0.02075 -0.17056 34 2PY -0.05934 0.12270 0.08579 -0.01794 -0.01018 35 2PZ 0.04810 0.19287 0.06346 -0.00160 0.00529 36 3S 1.67880 1.93089 0.65340 -0.30962 -0.20231 37 3PX 0.18949 0.59132 0.35657 -0.62985 0.07927 38 3PY 0.38305 -1.95245 -0.45144 0.47314 -0.35580 39 3PZ -0.14280 -0.27443 -0.46634 0.46780 0.21040 40 4XX -0.09053 0.04656 0.01945 -0.04911 -0.12728 41 4YY 0.00755 0.11003 0.10984 0.05328 0.04543 42 4ZZ 0.04608 -0.09513 -0.15569 -0.00727 0.05327 43 4XY 0.09423 0.23890 0.17729 0.10028 -0.07711 44 4XZ -0.10395 -0.01011 -0.13537 -0.01119 -0.02436 45 4YZ 0.16443 0.01464 0.04213 0.02863 -0.10234 46 4 C 1S -0.03858 -0.00378 -0.02068 -0.00741 -0.01580 47 2S -0.42690 0.22045 -0.20330 0.08554 -0.40628 48 2PX 0.03743 -0.02667 0.02546 0.02085 0.17051 49 2PY 0.05866 0.12134 -0.08721 0.01756 -0.01041 50 2PZ 0.04796 -0.19204 0.06594 -0.00159 -0.00519 51 3S 1.67824 -1.92167 0.67912 -0.31235 0.20310 52 3PX 0.18871 -0.58872 0.36315 -0.63027 -0.08012 53 3PY -0.37926 -1.94516 0.47445 -0.47158 -0.35427 54 3PZ -0.13866 0.26958 -0.47048 0.46770 -0.20905 55 4XX -0.09101 -0.04637 0.02035 -0.04838 0.12713 56 4YY 0.00800 -0.10868 0.11113 0.05349 -0.04545 57 4ZZ 0.04616 0.09336 -0.15713 -0.00815 -0.05302 58 4XY -0.09405 0.23675 -0.18028 -0.10069 -0.07650 59 4XZ -0.10395 0.00869 -0.13551 -0.01153 0.02467 60 4YZ -0.16473 0.01390 -0.04225 -0.02840 -0.10250 61 5 H 1S 0.10437 0.33106 -0.20070 0.04213 0.22029 62 2S 0.30195 0.70224 -0.16996 0.27150 0.33589 63 6 H 1S 0.10434 -0.33349 -0.19682 0.04194 -0.22019 64 2S 0.30167 -0.70365 -0.16145 0.27121 -0.33545 65 7 H 1S -0.22840 0.27555 -0.04089 -0.14379 0.03915 66 2S -0.32294 0.51858 0.14399 -0.12464 0.21272 67 8 H 1S -0.22747 -0.27614 -0.03781 -0.14322 -0.03892 68 2S -0.32149 -0.51611 0.14971 -0.12386 -0.21230 69 9 C 1S 0.04091 0.01491 0.01339 -0.01626 -0.02508 70 2S 0.58552 0.20331 -0.01410 -0.23580 -0.30225 71 2PX -0.03174 0.00678 0.10822 -0.05303 -0.07021 72 2PY -0.06286 0.01581 0.03193 0.05046 -0.01611 73 2PZ 0.03445 -0.11511 -0.08648 0.05850 -0.07851 74 3S -1.51743 -1.93425 -0.74757 1.02326 1.04094 75 3PX 0.20340 0.70825 0.13372 -0.27579 0.42289 76 3PY -0.33643 0.20158 -0.26617 0.17704 -0.06042 77 3PZ -0.27826 0.17847 -0.00352 0.05924 0.54266 78 4XX 0.17123 -0.06908 0.00076 -0.00359 -0.05960 79 4YY 0.04033 0.00898 0.00889 0.03955 -0.00346 80 4ZZ -0.16522 0.06286 0.00964 -0.04930 0.04450 81 4XY -0.10186 0.03859 0.08756 -0.17336 -0.00079 82 4XZ -0.03030 0.07611 -0.01388 0.10934 -0.03411 83 4YZ -0.20405 0.04430 -0.00609 -0.00425 -0.00778 84 10 H 1S 0.15304 0.14411 0.05555 -0.07709 0.02199 85 2S 0.11715 0.27367 0.11983 -0.12140 0.00769 86 11 H 1S 0.21412 -0.05201 0.00943 0.00306 -0.19088 87 2S 0.14805 -0.08420 0.04964 -0.04061 -0.34338 88 12 C 1S 0.04088 -0.01477 0.01359 -0.01635 0.02507 89 2S 0.58494 -0.20327 -0.01133 -0.23708 0.30245 90 2PX -0.03119 -0.00567 0.10810 -0.05293 0.07018 91 2PY 0.06274 0.01577 -0.03210 -0.05039 -0.01568 92 2PZ 0.03454 0.11408 -0.08812 0.05834 0.07884 93 3S -1.51703 1.92607 -0.77183 1.02710 -1.03998 94 3PX 0.19995 -0.70639 0.14387 -0.27661 -0.42243 95 3PY 0.33356 0.20298 0.26440 -0.17678 -0.06239 96 3PZ -0.27962 -0.17997 0.00042 0.05857 -0.54382 97 4XX 0.17146 0.06950 -0.00029 -0.00426 0.05971 98 4YY 0.04069 -0.00903 0.00898 0.03981 0.00322 99 4ZZ -0.16584 -0.06290 0.01064 -0.04895 -0.04438 100 4XY 0.10163 0.03752 -0.08791 0.17341 -0.00067 101 4XZ -0.03001 -0.07604 -0.01296 0.10941 0.03414 102 4YZ 0.20412 0.04456 0.00551 0.00401 -0.00793 103 13 H 1S 0.21435 0.05207 0.00871 0.00296 0.19079 104 2S 0.14915 0.08457 0.04810 -0.04079 0.34344 105 14 H 1S 0.15236 -0.14396 0.05763 -0.07779 -0.02216 106 2S 0.11657 -0.27264 0.12390 -0.12150 -0.00855 107 15 C 1S -0.01854 -0.00013 -0.01834 -0.01120 -0.00002 108 2S -0.24066 -0.00162 -0.22871 -0.10013 -0.00020 109 2PX -0.02428 -0.00023 -0.02197 -0.00733 0.00000 110 2PY 0.00027 0.02331 -0.00037 0.00009 -0.15039 111 2PZ -0.02460 -0.00033 -0.04451 -0.03857 -0.00001 112 3S 0.82036 0.00541 0.82355 0.45630 0.00053 113 3PX 0.18309 0.00221 0.27574 0.26564 0.00012 114 3PY 0.00099 0.07037 -0.00122 0.00023 -0.26764 115 3PZ -0.01429 0.00184 0.20570 0.13910 -0.00026 116 4XX -0.05810 0.00039 0.05611 -0.04561 0.00003 117 4YY 0.02260 0.00020 0.02078 0.05052 -0.00008 118 4ZZ 0.02425 -0.00068 -0.08381 -0.01712 0.00004 119 4XY 0.00026 -0.16873 0.00076 0.00012 -0.04385 120 4XZ -0.01214 0.00020 0.03804 0.00675 -0.00012 121 4YZ 0.00005 -0.22686 0.00129 0.00002 -0.03124 122 16 C 1S 0.01784 0.01018 0.01180 0.01100 0.01994 123 2S 0.20623 0.47010 0.17174 0.32062 0.04576 124 2PX 0.01928 0.15426 0.04845 0.13032 -0.01497 125 2PY 0.01830 -0.08448 0.04785 -0.01330 -0.00318 126 2PZ 0.06302 0.04254 0.09636 0.12362 0.03551 127 3S -0.66040 -1.40605 -0.36522 -0.56745 0.69348 128 3PX 0.18698 0.15903 -0.00942 -0.04980 -0.95647 129 3PY 0.15785 -0.16778 -0.02340 0.13000 0.17195 130 3PZ -0.32339 -0.28598 -0.19506 -0.22564 0.41226 131 4XX 0.11121 -0.07333 -0.16745 0.06337 0.04969 132 4YY 0.04565 -0.01104 0.07078 0.08396 0.00107 133 4ZZ -0.15818 0.05567 0.06944 -0.19100 0.04431 134 4XY -0.00762 -0.00402 -0.17034 -0.12000 0.03159 135 4XZ 0.04482 -0.08444 -0.10198 -0.03788 0.01115 136 4YZ 0.09235 0.02858 -0.21938 -0.02602 0.04371 137 17 C 1S 0.01779 -0.00998 0.01188 0.01097 -0.01992 138 2S 0.20622 -0.46721 0.17718 0.32054 -0.04552 139 2PX 0.01940 -0.15354 0.05044 0.13034 0.01482 140 2PY -0.01820 -0.08531 -0.04702 0.01341 -0.00325 141 2PZ 0.06308 -0.04108 0.09672 0.12349 -0.03548 142 3S -0.65723 1.40019 -0.38269 -0.56603 -0.69388 143 3PX 0.18704 -0.15823 -0.00764 -0.04941 0.95705 144 3PY -0.16259 -0.16708 0.02822 -0.13252 0.17269 145 3PZ -0.32328 0.28222 -0.19833 -0.22563 -0.41279 146 4XX 0.11090 0.07145 -0.16858 0.06293 -0.04953 147 4YY 0.04579 0.01199 0.07045 0.08397 -0.00115 148 4ZZ -0.15809 -0.05505 0.07042 -0.19062 -0.04430 149 4XY 0.00774 -0.00139 0.17027 0.12013 0.03162 150 4XZ 0.04478 0.08312 -0.10299 -0.03791 -0.01117 151 4YZ -0.09227 0.03157 0.21911 0.02624 0.04361 152 18 H 1S -0.07295 -0.00085 -0.11634 -0.09069 -0.00005 153 2S -0.17994 -0.00174 -0.22848 -0.13924 0.00000 154 19 H 1S 0.03915 -0.01314 0.07732 0.06705 0.10833 155 2S -0.03390 0.06764 -0.09902 0.04315 0.07600 156 20 H 1S 0.03950 0.01405 0.07681 0.06707 -0.10859 157 2S -0.03290 -0.06942 -0.09885 0.04395 -0.07606 158 21 H 1S -0.04655 -0.00016 -0.03966 0.02947 -0.00003 159 2S -0.00256 0.00021 -0.00476 0.08087 -0.00007 160 22 O 1S -0.00983 -0.01631 -0.00064 -0.00086 0.04378 161 2S -0.10359 -0.25092 0.00017 0.03209 0.87044 162 2PX -0.04920 0.00761 -0.01809 0.01957 0.11788 163 2PY 0.02995 -0.05432 0.01169 0.01470 0.17911 164 2PZ 0.03368 0.04813 0.07375 0.03337 0.00764 165 3S 0.37196 0.83917 -0.01984 0.00792 -2.27287 166 3PX 0.35405 0.08134 0.11568 0.10404 -0.40685 167 3PY -0.07751 0.18249 -0.06118 -0.07354 -0.57723 168 3PZ -0.15880 -0.20410 -0.29122 -0.14678 0.11498 169 4XX -0.14747 -0.09150 0.15035 -0.05953 0.17303 170 4YY -0.02599 -0.09950 -0.03870 0.01222 0.34432 171 4ZZ 0.07542 -0.00973 -0.11407 0.06090 0.10594 172 4XY -0.05114 0.15396 0.03165 -0.04635 0.10543 173 4XZ -0.06040 0.04203 0.07987 -0.06310 -0.22305 174 4YZ -0.08013 0.14409 0.11567 -0.05947 0.06736 175 23 O 1S -0.00981 0.01625 -0.00088 -0.00088 -0.04379 176 2S -0.10329 0.25044 -0.00367 0.03160 -0.87053 177 2PX -0.04960 -0.00764 -0.01792 0.01932 -0.11792 178 2PY -0.03027 -0.05436 -0.01072 -0.01473 0.17912 179 2PZ 0.03415 -0.04706 0.07390 0.03344 -0.00749 180 3S 0.37108 -0.83747 -0.00808 0.00903 2.27323 181 3PX 0.35559 -0.07984 0.11587 0.10488 0.40713 182 3PY 0.07907 0.18254 0.05786 0.07396 -0.57717 183 3PZ -0.16041 0.19992 -0.29241 -0.14738 -0.11548 184 4XX -0.14759 0.09305 0.14944 -0.05951 -0.17321 185 4YY -0.02570 0.09879 -0.04034 0.01214 -0.34422 186 4ZZ 0.07549 0.00841 -0.11455 0.06064 -0.10594 187 4XY 0.05098 0.15353 -0.03331 0.04625 0.10521 188 4XZ -0.06029 -0.04093 0.08057 -0.06273 0.22306 189 4YZ 0.07973 0.14283 -0.11718 0.05913 0.06733 126 127 128 129 130 V V V V V Eigenvalues -- 1.63308 1.65283 1.65744 1.71053 1.72672 1 1 C 1S 0.01512 0.02557 -0.00460 -0.00733 0.01029 2 2S 0.29046 0.51541 -0.02710 -0.06242 0.10144 3 2PX -0.03196 0.01978 -0.04085 -0.08795 -0.02885 4 2PY 0.01173 0.02380 -0.04879 0.06995 -0.04397 5 2PZ -0.07224 -0.11085 0.08040 0.09051 -0.05384 6 3S -1.76082 -3.05696 -0.25511 0.01021 -0.40062 7 3PX -0.37898 -0.94048 0.08139 -0.05282 0.07441 8 3PY -0.14312 -1.48689 0.21808 -0.29709 0.08471 9 3PZ 1.21693 1.84589 0.09691 0.16113 0.17757 10 4XX 0.13569 0.03481 -0.10354 0.11077 0.06002 11 4YY 0.01987 0.00826 0.03733 -0.09618 0.13888 12 4ZZ -0.15306 -0.06385 0.04303 -0.01874 -0.20311 13 4XY -0.07126 -0.09351 -0.05301 0.06186 0.02250 14 4XZ -0.15946 -0.10405 -0.09780 -0.20915 -0.03113 15 4YZ 0.02159 0.00752 -0.14320 0.02303 0.01224 16 2 C 1S -0.01513 -0.02558 -0.00456 -0.00749 0.01020 17 2S -0.29092 -0.51604 -0.02617 -0.06462 0.09993 18 2PX 0.03210 -0.01954 -0.04095 -0.08810 -0.02879 19 2PY 0.01204 0.02431 0.04873 -0.07005 0.04385 20 2PZ 0.07246 0.11121 0.08006 0.09082 -0.05364 21 3S 1.76080 3.05710 -0.26141 0.02706 -0.39295 22 3PX 0.37962 0.94095 0.07917 -0.04741 0.07591 23 3PY -0.14502 -1.48994 -0.21417 0.29126 -0.08814 24 3PZ -1.21832 -1.84815 0.10053 0.14994 0.17394 25 4XX -0.13589 -0.03556 -0.10306 0.11052 0.06014 26 4YY -0.01985 -0.00817 0.03731 -0.09605 0.13901 27 4ZZ 0.15325 0.06447 0.04257 -0.01846 -0.20326 28 4XY -0.07058 -0.09273 0.05352 -0.06210 -0.02262 29 4XZ 0.15967 0.10443 -0.09820 -0.20862 -0.03097 30 4YZ 0.02198 0.00821 0.14326 -0.02290 -0.01228 31 3 C 1S 0.03782 0.00214 -0.07568 -0.00666 0.00875 32 2S 0.55844 0.15997 -0.82060 -0.09121 -0.08763 33 2PX -0.02998 -0.01837 0.06143 -0.02495 -0.05370 34 2PY 0.01310 -0.00502 -0.03529 0.10065 0.00162 35 2PZ -0.05005 -0.10221 0.08834 -0.02818 0.06093 36 3S -2.69938 -1.97636 2.81070 0.31740 0.15473 37 3PX 0.23193 -0.29385 -0.27425 0.05207 -0.21736 38 3PY 0.60049 1.23127 0.35239 -0.75970 -0.29022 39 3PZ 0.05828 0.08936 -0.74140 -0.00572 0.00149 40 4XX 0.11760 0.09985 0.03419 0.01615 0.05267 41 4YY 0.08099 -0.00630 -0.04905 -0.00189 -0.09162 42 4ZZ -0.20802 -0.13958 -0.06735 0.00034 0.10098 43 4XY 0.10037 0.04902 -0.14305 0.10140 -0.05383 44 4XZ -0.19286 -0.17019 0.03307 0.07103 0.05189 45 4YZ -0.03195 0.02895 -0.13369 -0.11129 0.14237 46 4 C 1S -0.03790 -0.00236 -0.07567 -0.00679 0.00874 47 2S -0.55888 -0.16139 -0.82038 -0.09339 -0.08764 48 2PX 0.03014 0.01881 0.06126 -0.02538 -0.05384 49 2PY 0.01350 -0.00425 0.03511 -0.10101 -0.00149 50 2PZ 0.05020 0.10243 0.08841 -0.02748 0.06099 51 3S 2.70080 1.98186 2.80385 0.32932 0.15852 52 3PX -0.23344 0.29188 -0.27679 0.05217 -0.21643 53 3PY 0.59657 1.22404 -0.35610 0.76679 0.29182 54 3PZ -0.05870 -0.09100 -0.74014 -0.00344 0.00175 55 4XX -0.11787 -0.10019 0.03443 0.01590 0.05298 56 4YY -0.08106 0.00621 -0.04922 -0.00212 -0.09167 57 4ZZ 0.20817 0.13963 -0.06771 0.00077 0.10074 58 4XY 0.10048 0.04908 0.14255 -0.10118 0.05411 59 4XZ 0.19261 0.16982 0.03236 0.07175 0.05221 60 4YZ -0.03211 0.02891 0.13382 0.11201 -0.14170 61 5 H 1S -0.05829 -0.28566 -0.08689 -0.18787 0.06345 62 2S -0.25961 -0.65679 0.07789 -0.06669 0.03312 63 6 H 1S 0.05880 0.28632 -0.08755 -0.18633 0.06403 64 2S 0.26046 0.65802 0.07641 -0.06305 0.03422 65 7 H 1S 0.09917 -0.08389 -0.46133 0.09823 0.14130 66 2S 0.05814 -0.25516 -0.44894 0.35890 0.09601 67 8 H 1S -0.10033 0.08150 -0.46154 0.09876 0.14122 68 2S -0.06004 0.25151 -0.44988 0.36044 0.09625 69 9 C 1S -0.02049 -0.03139 0.03079 0.01035 -0.00486 70 2S -0.29084 -0.42222 0.30630 0.16128 -0.04462 71 2PX -0.01818 0.02378 0.06172 -0.07413 0.02492 72 2PY -0.02929 -0.03911 0.00761 0.01734 -0.09680 73 2PZ 0.00140 0.05417 -0.00341 0.08698 0.00203 74 3S 1.54277 2.26416 -1.40796 -0.41428 0.24225 75 3PX -0.37171 -0.65630 0.30276 0.21575 0.04481 76 3PY -0.19811 -0.44297 -0.47937 0.07970 0.26593 77 3PZ -0.00117 -0.21944 -0.12882 -0.25886 0.06412 78 4XX -0.02454 0.01173 -0.11025 -0.10330 -0.00104 79 4YY 0.01562 0.01799 0.03415 0.14713 -0.09809 80 4ZZ 0.01152 -0.05230 0.10587 -0.03469 0.09406 81 4XY -0.01438 -0.04874 0.18842 -0.17651 -0.10412 82 4XZ -0.03638 -0.05507 -0.07721 0.21738 0.05842 83 4YZ 0.09338 0.04891 0.04030 0.08376 0.20326 84 10 H 1S -0.14659 -0.18569 0.14337 0.06253 0.03262 85 2S -0.10561 -0.26000 0.06805 -0.12768 -0.06752 86 11 H 1S -0.01207 0.03072 0.10111 0.04175 -0.07725 87 2S -0.05012 0.04668 0.15733 0.01833 -0.04783 88 12 C 1S 0.02045 0.03143 0.03037 0.01006 -0.00484 89 2S 0.29025 0.42197 0.30099 0.15801 -0.04388 90 2PX 0.01844 -0.02337 0.06200 -0.07351 0.02482 91 2PY -0.02954 -0.03973 -0.00729 -0.01726 0.09685 92 2PZ -0.00119 -0.05408 -0.00351 0.08690 0.00207 93 3S -1.54118 -2.26494 -1.38659 -0.40722 0.23919 94 3PX 0.37114 0.65559 0.30019 0.21485 0.04468 95 3PY -0.19720 -0.43986 0.48351 -0.07762 -0.26616 96 3PZ 0.00202 0.22122 -0.12758 -0.26061 0.06275 97 4XX 0.02469 -0.01180 -0.11012 -0.10415 -0.00171 98 4YY -0.01563 -0.01775 0.03394 0.14722 -0.09821 99 4ZZ -0.01166 0.05214 0.10562 -0.03418 0.09484 100 4XY -0.01493 -0.04966 -0.18803 0.17658 0.10401 101 4XZ 0.03612 0.05439 -0.07733 0.21786 0.05836 102 4YZ 0.09335 0.04923 -0.04055 -0.08383 -0.20339 103 13 H 1S 0.01177 -0.03060 0.09996 0.04092 -0.07686 104 2S 0.05038 -0.04599 0.15645 0.01875 -0.04740 105 14 H 1S 0.14651 0.18617 0.14165 0.06135 0.03243 106 2S 0.10545 0.26046 0.06698 -0.12842 -0.06770 107 15 C 1S -0.00001 -0.00004 -0.04335 0.01433 -0.05710 108 2S -0.00008 -0.00045 -0.43889 0.31483 -0.74139 109 2PX 0.00004 0.00005 0.00694 0.00172 0.06925 110 2PY -0.18000 -0.02300 0.00010 -0.00021 -0.00003 111 2PZ -0.00014 -0.00012 -0.09973 -0.02444 -0.13083 112 3S 0.00070 0.00252 2.05021 -1.09845 3.44624 113 3PX 0.00024 0.00056 0.38464 -0.25984 0.59616 114 3PY -0.49184 -0.06281 0.00025 -0.00066 -0.00005 115 3PZ -0.00012 -0.00036 -0.08496 0.52912 -0.47008 116 4XX -0.00007 0.00002 0.01573 -0.03703 -0.09957 117 4YY 0.00006 0.00019 0.06298 -0.05469 0.29676 118 4ZZ 0.00002 -0.00017 -0.05271 0.08905 -0.16082 119 4XY 0.00596 -0.13820 0.00014 -0.00013 -0.00010 120 4XZ 0.00004 -0.00011 0.04989 0.19050 0.06637 121 4YZ 0.12933 -0.09192 0.00002 0.00010 0.00021 122 16 C 1S 0.02906 -0.01219 0.04932 0.02594 0.02304 123 2S 0.18177 -0.37845 0.63752 0.27001 0.12281 124 2PX 0.05073 -0.15970 0.00328 0.01480 0.00162 125 2PY -0.12531 -0.00110 -0.07968 0.06446 -0.09294 126 2PZ -0.02914 -0.10125 0.04757 0.03380 0.01946 127 3S -0.25963 1.40028 -2.15524 -1.05408 -0.85920 128 3PX -0.63126 -0.05206 0.04918 0.26467 -0.01919 129 3PY 1.41111 0.36494 0.94214 0.25083 0.67295 130 3PZ 0.48373 0.18918 -0.44962 -0.20055 0.07731 131 4XX 0.13975 -0.20857 -0.12546 0.00370 0.05172 132 4YY -0.00278 -0.01046 0.02817 -0.03240 0.00598 133 4ZZ -0.06456 0.25990 0.11501 0.08866 -0.00682 134 4XY -0.13138 -0.00618 0.11843 -0.12704 -0.26562 135 4XZ 0.14256 -0.02797 0.00239 0.17492 0.15369 136 4YZ 0.09108 -0.08435 0.18779 -0.09272 -0.05878 137 17 C 1S -0.02901 0.01228 0.04924 0.02585 0.02309 138 2S -0.18062 0.38042 0.63552 0.26963 0.12346 139 2PX -0.05030 0.16015 0.00261 0.01476 0.00173 140 2PY -0.12498 -0.00057 0.07969 -0.06482 0.09275 141 2PZ 0.02917 0.10139 0.04738 0.03423 0.01963 142 3S 0.25642 -1.40532 -2.14839 -1.05426 -0.86218 143 3PX 0.63028 0.05043 0.05050 0.27010 -0.01882 144 3PY 1.40960 0.36212 -0.94411 -0.24855 -0.67105 145 3PZ -0.48305 -0.18938 -0.45020 -0.20439 0.07627 146 4XX -0.13984 0.20817 -0.12583 0.00404 0.05184 147 4YY 0.00286 0.01085 0.02828 -0.03238 0.00607 148 4ZZ 0.06442 -0.26012 0.11537 0.08798 -0.00705 149 4XY -0.13148 -0.00687 -0.11823 0.12683 0.26535 150 4XZ -0.14278 0.02746 0.00260 0.17502 0.15387 151 4YZ 0.09071 -0.08491 -0.18750 0.09292 0.05872 152 18 H 1S -0.00007 -0.00019 -0.19432 -0.03644 -0.19791 153 2S -0.00011 -0.00020 -0.26332 -0.06461 -0.33615 154 19 H 1S 0.35053 -0.11313 0.19994 0.16772 0.21289 155 2S 0.69484 0.00041 0.30468 0.15097 0.32020 156 20 H 1S -0.35023 0.11355 0.19944 0.16689 0.21296 157 2S -0.69364 0.00104 0.30423 0.14873 0.31968 158 21 H 1S -0.00001 -0.00017 -0.19315 0.06731 -0.25835 159 2S 0.00000 -0.00017 -0.11822 0.14046 -0.28788 160 22 O 1S 0.00747 0.01326 -0.00506 -0.04321 0.03281 161 2S 0.07646 0.23183 -0.04796 -0.52415 0.54123 162 2PX -0.07034 0.01714 -0.09562 -0.01546 -0.04345 163 2PY 0.03309 0.04971 0.09389 0.01462 0.17537 164 2PZ 0.09641 -0.06509 0.12567 0.05490 0.02424 165 3S -0.33350 -0.69364 0.30996 1.86107 -1.65182 166 3PX 0.43847 -0.18208 0.71714 0.23572 0.59178 167 3PY -0.34092 -0.18034 -0.43387 0.37279 -0.95612 168 3PZ -0.33390 0.07360 -0.57149 -0.23984 -0.46078 169 4XX -0.17537 0.22735 -0.01346 -0.11478 0.11274 170 4YY 0.21381 0.06355 -0.08760 -0.29575 0.15610 171 4ZZ 0.04476 -0.12419 0.05998 0.03345 0.11190 172 4XY -0.06191 0.14548 0.01004 -0.05904 -0.10054 173 4XZ 0.04700 0.06946 0.04752 0.23564 -0.09705 174 4YZ -0.19944 0.26946 0.08740 -0.01309 0.09884 175 23 O 1S -0.00747 -0.01319 -0.00504 -0.04332 0.03279 176 2S -0.07630 -0.23097 -0.04778 -0.52572 0.54119 177 2PX 0.07035 -0.01725 -0.09563 -0.01539 -0.04326 178 2PY 0.03308 0.04947 -0.09413 -0.01457 -0.17541 179 2PZ -0.09626 0.06533 0.12544 0.05505 0.02415 180 3S 0.33334 0.69125 0.30916 1.86675 -1.65117 181 3PX -0.43791 0.18312 0.71712 0.23614 0.59133 182 3PY -0.34057 -0.17854 0.43497 -0.37376 0.95617 183 3PZ 0.33314 -0.07454 -0.57121 -0.24052 -0.46004 184 4XX 0.17532 -0.22723 -0.01323 -0.11545 0.11266 185 4YY -0.21366 -0.06360 -0.08724 -0.29668 0.15601 186 4ZZ -0.04475 0.12474 0.05957 0.03392 0.11198 187 4XY -0.06175 0.14547 -0.01019 0.05935 0.10068 188 4XZ -0.04722 -0.06973 0.04782 0.23544 -0.09725 189 4YZ -0.19956 0.26919 -0.08786 0.01331 -0.09876 131 132 133 134 135 V V V V V Eigenvalues -- 1.75627 1.76378 1.78707 1.85414 1.86720 1 1 C 1S 0.02316 -0.00056 0.00817 -0.01856 0.00398 2 2S 0.23346 -0.09221 0.10313 -0.02274 0.02782 3 2PX 0.01466 -0.03955 -0.08599 0.05048 -0.01030 4 2PY -0.00982 -0.01935 0.12569 0.09435 -0.06255 5 2PZ 0.03775 0.10104 0.08796 -0.05135 -0.02804 6 3S -2.08647 -0.17957 -0.44536 1.29618 -0.18426 7 3PX -0.46572 -0.20755 -0.06453 0.30978 0.15406 8 3PY -0.17774 -0.17393 -0.26305 0.47879 0.26445 9 3PZ 1.35563 0.33103 0.34248 -0.63365 -0.08036 10 4XX -0.06240 -0.09311 0.05627 -0.09014 0.02760 11 4YY -0.00589 0.09504 -0.08873 0.12954 0.08287 12 4ZZ 0.03646 0.01066 0.05446 -0.00372 -0.12644 13 4XY 0.02850 0.09471 0.12420 0.02653 -0.02734 14 4XZ -0.03752 -0.08397 -0.16844 0.11234 0.08670 15 4YZ 0.02108 -0.16553 -0.00871 0.02562 -0.02109 16 2 C 1S -0.02312 -0.00056 0.00810 0.01856 0.00390 17 2S -0.23289 -0.09267 0.10229 0.02159 0.02768 18 2PX -0.01417 -0.03940 -0.08580 -0.05068 -0.01008 19 2PY -0.00974 0.01909 -0.12568 0.09458 0.06203 20 2PZ -0.03818 0.10143 0.08790 0.05215 -0.02826 21 3S 2.08545 -0.17734 -0.43928 -1.29585 -0.17955 22 3PX 0.46346 -0.20610 -0.06396 -0.30940 0.15470 23 3PY -0.17627 0.17073 0.26236 0.47900 -0.26597 24 3PZ -1.35353 0.33010 0.33976 0.63407 -0.08234 25 4XX 0.06135 -0.09359 0.05603 0.08923 0.02743 26 4YY 0.00687 0.09533 -0.08858 -0.12850 0.08342 27 4ZZ -0.03646 0.01093 0.05465 0.00333 -0.12672 28 4XY 0.02830 -0.09493 -0.12430 0.02661 0.02734 29 4XZ 0.03847 -0.08355 -0.16806 -0.11377 0.08701 30 4YZ 0.02118 0.16540 0.00880 0.02611 0.02088 31 3 C 1S 0.02983 -0.00785 -0.01407 -0.00015 -0.00118 32 2S 0.49149 -0.38206 -0.11925 0.18665 0.08834 33 2PX 0.06442 -0.11711 0.10736 -0.03823 0.06739 34 2PY -0.11746 0.14533 0.01731 -0.06752 -0.10970 35 2PZ -0.13163 0.15706 -0.05688 -0.06570 0.02071 36 3S -1.23999 0.87655 0.62173 0.33646 -0.12067 37 3PX 0.67377 0.28600 -0.13508 0.22851 -0.36299 38 3PY 0.75472 -0.94356 -0.56828 -0.53622 0.30400 39 3PZ -0.68964 -0.04938 0.28583 0.69328 0.00333 40 4XX 0.12826 -0.01343 0.00662 0.29612 0.04103 41 4YY 0.03011 0.04443 0.02578 -0.16247 -0.07582 42 4ZZ -0.10918 -0.01929 -0.01659 -0.14571 0.07445 43 4XY -0.09114 -0.16738 0.10877 -0.06692 0.12193 44 4XZ 0.04278 -0.09535 0.09458 0.16183 0.08228 45 4YZ 0.05160 0.05862 -0.17780 -0.40519 0.12709 46 4 C 1S -0.02960 -0.00776 -0.01410 0.00013 -0.00120 47 2S -0.49120 -0.38014 -0.11984 -0.18817 0.08894 48 2PX -0.06514 -0.11725 0.10723 0.03801 0.06725 49 2PY -0.11810 -0.14476 -0.01730 -0.06757 0.10987 50 2PZ 0.13206 0.15641 -0.05673 0.06607 0.02050 51 3S 1.23656 0.87782 0.62418 -0.33352 -0.11957 52 3PX -0.67087 0.29036 -0.13619 -0.22902 -0.36243 53 3PY 0.75998 0.94452 0.56991 -0.53446 -0.30259 54 3PZ 0.69150 -0.04928 0.28822 -0.69440 0.00568 55 4XX -0.12784 -0.01186 0.00683 -0.29636 0.04217 56 4YY -0.03017 0.04408 0.02522 0.16228 -0.07617 57 4ZZ 0.10911 -0.02026 -0.01631 0.14626 0.07358 58 4XY -0.09054 0.16849 -0.10852 -0.06698 -0.12172 59 4XZ -0.04367 -0.09432 0.09487 -0.16292 0.08279 60 4YZ 0.05059 -0.05726 0.17832 -0.40550 -0.12550 61 5 H 1S -0.11292 -0.25267 -0.19341 0.13800 0.13843 62 2S -0.30733 -0.10092 -0.09262 0.21648 0.10159 63 6 H 1S 0.11270 -0.25206 -0.19331 -0.13877 0.13893 64 2S 0.30595 -0.09999 -0.09221 -0.21650 0.10209 65 7 H 1S -0.08081 0.07591 0.05797 0.17968 0.02803 66 2S -0.13974 0.26658 0.13998 0.17152 -0.11324 67 8 H 1S 0.08279 0.07599 0.05843 -0.17896 0.02838 68 2S 0.14196 0.26709 0.14023 -0.17158 -0.11278 69 9 C 1S 0.11937 0.00947 0.00658 -0.01887 -0.00247 70 2S 1.51816 0.23360 -0.00820 0.03103 -0.15025 71 2PX -0.17273 0.03748 -0.06644 0.00084 0.01746 72 2PY 0.05849 -0.20213 0.11790 -0.03573 0.06365 73 2PZ 0.03763 -0.02787 0.04975 0.13623 0.02484 74 3S -4.86244 -0.66927 -0.12793 0.12022 0.38803 75 3PX 0.42834 0.14609 0.11920 -0.61136 -0.03695 76 3PY 0.99853 0.27876 -0.03211 0.16138 -0.02126 77 3PZ -0.14000 -0.18444 -0.19137 -1.32457 0.13438 78 4XX -0.02528 0.05747 -0.14036 -0.19532 -0.02308 79 4YY -0.03366 -0.16123 0.28452 0.04791 0.08093 80 4ZZ 0.11644 0.08454 -0.14129 0.12586 -0.03667 81 4XY 0.13592 -0.36228 -0.06085 0.00695 0.13151 82 4XZ -0.16478 0.08278 0.21263 0.21330 0.05566 83 4YZ 0.01536 0.21372 -0.07020 0.25546 0.03374 84 10 H 1S 0.37051 0.02229 -0.00413 -0.34017 0.02931 85 2S 0.29045 0.01913 -0.03741 -0.43359 -0.00550 86 11 H 1S 0.43928 0.06562 0.04356 0.16864 -0.10133 87 2S 0.20338 0.02780 -0.00391 0.31989 -0.01300 88 12 C 1S -0.11944 0.00990 0.00639 0.01894 -0.00256 89 2S -1.51801 0.23968 -0.01047 -0.03094 -0.15032 90 2PX 0.17293 0.03692 -0.06604 -0.00071 0.01744 91 2PY 0.05989 0.20193 -0.11769 -0.03577 -0.06351 92 2PZ -0.03824 -0.02730 0.04999 -0.13589 0.02540 93 3S 4.86321 -0.69008 -0.12047 -0.12135 0.38955 94 3PX -0.42887 0.14579 0.11725 0.61129 -0.03978 95 3PY 0.99568 -0.28342 0.03287 0.16245 0.02121 96 3PZ 0.13903 -0.19082 -0.19329 1.32515 0.12957 97 4XX 0.02557 0.05577 -0.14087 0.19498 -0.02373 98 4YY 0.03191 -0.16126 0.28476 -0.04660 0.08096 99 4ZZ -0.11506 0.08644 -0.14114 -0.12699 -0.03610 100 4XY 0.13752 0.36149 0.06101 0.00820 -0.13168 101 4XZ 0.16461 0.08227 0.21304 -0.21203 0.05651 102 4YZ 0.01481 -0.21438 0.06963 0.25292 -0.03478 103 13 H 1S -0.43966 0.06811 0.04319 -0.16868 -0.10065 104 2S -0.20402 0.03028 -0.00347 -0.32017 -0.01183 105 14 H 1S -0.37126 0.02259 -0.00505 0.34125 0.02799 106 2S -0.29018 0.01795 -0.03880 0.43360 -0.00709 107 15 C 1S 0.00001 -0.00625 -0.04571 -0.00010 -0.03386 108 2S -0.00015 -0.07869 -0.69061 -0.00107 -0.32410 109 2PX -0.00012 -0.05938 -0.05878 -0.00019 -0.07135 110 2PY -0.03809 -0.00006 -0.00009 0.00958 -0.00009 111 2PZ 0.00028 0.05757 -0.01959 0.00001 0.00126 112 3S -0.00109 -0.17987 2.29755 0.00347 1.07577 113 3PX 0.00006 0.09019 0.55986 0.00186 0.67954 114 3PY -0.02988 -0.00032 0.00009 0.01261 0.00000 115 3PZ -0.00056 -0.01043 -0.60059 -0.00007 0.04257 116 4XX 0.00023 0.14180 0.13100 0.00075 0.26163 117 4YY -0.00048 -0.24513 0.02655 -0.00104 -0.44379 118 4ZZ 0.00020 0.09522 -0.13732 0.00039 0.21980 119 4XY 0.03016 -0.00005 0.00010 -0.01171 0.00021 120 4XZ -0.00064 -0.17246 -0.17321 -0.00069 -0.22752 121 4YZ -0.00421 0.00001 0.00009 -0.04276 -0.00030 122 16 C 1S 0.03240 0.00287 0.00621 0.00564 0.01964 123 2S 0.39484 0.05695 0.03092 0.00355 0.30446 124 2PX 0.10979 -0.08044 -0.05348 -0.03918 -0.14767 125 2PY -0.03896 0.08302 -0.00276 0.01441 -0.04925 126 2PZ -0.07956 0.02649 -0.02077 0.02364 0.19089 127 3S -1.18771 0.36163 0.21233 -0.21635 -0.37973 128 3PX -1.18207 0.00333 -0.10734 0.34572 0.06203 129 3PY -0.02009 -0.53608 -0.20135 -0.00263 0.08756 130 3PZ 0.68758 -0.23939 -0.02462 -0.47514 -0.14144 131 4XX -0.02874 -0.06330 0.00689 -0.00805 -0.11116 132 4YY -0.00494 0.02789 0.02213 0.01124 0.14231 133 4ZZ 0.06596 0.02801 -0.01859 -0.00007 -0.04280 134 4XY 0.05512 0.16173 0.04375 0.00047 0.22604 135 4XZ -0.00775 -0.09874 -0.07656 0.00148 0.25862 136 4YZ 0.11165 -0.00564 0.05161 -0.02926 -0.22497 137 17 C 1S -0.03260 0.00301 0.00617 -0.00550 0.01967 138 2S -0.39775 0.05896 0.03039 -0.00215 0.30427 139 2PX -0.11060 -0.07988 -0.05374 0.03832 -0.14795 140 2PY -0.03962 -0.08331 0.00257 0.01454 0.04897 141 2PZ 0.07954 0.02630 -0.02057 -0.02288 0.19099 142 3S 1.19796 0.35513 0.21320 0.21466 -0.38000 143 3PX 1.18329 -0.00025 -0.10446 -0.34612 0.06368 144 3PY -0.01419 0.53795 0.20201 -0.00269 -0.08754 145 3PZ -0.68759 -0.23794 -0.02674 0.47465 -0.14303 146 4XX 0.02903 -0.06344 0.00685 0.00779 -0.11111 147 4YY 0.00467 0.02795 0.02223 -0.01041 0.14209 148 4ZZ -0.06601 0.02806 -0.01874 -0.00045 -0.04251 149 4XY 0.05438 -0.16229 -0.04370 -0.00051 -0.22637 150 4XZ 0.00730 -0.09885 -0.07663 -0.00049 0.25864 151 4YZ 0.11189 0.00516 -0.05132 -0.02786 0.22529 152 18 H 1S 0.00017 -0.01035 -0.04115 -0.00067 -0.30863 153 2S 0.00029 -0.02154 -0.11723 -0.00057 -0.14914 154 19 H 1S 0.22938 -0.11909 -0.10812 -0.04953 0.28308 155 2S 0.50815 -0.31388 -0.03039 -0.18228 -0.07253 156 20 H 1S -0.23064 -0.11827 -0.10865 0.05082 0.28297 157 2S -0.51163 -0.31301 -0.03175 0.18222 -0.07327 158 21 H 1S 0.00016 0.00043 -0.22870 -0.00030 -0.09199 159 2S 0.00003 0.05697 -0.16396 0.00033 0.16192 160 22 O 1S 0.01109 0.00110 0.03607 -0.00667 0.00860 161 2S 0.23884 -0.03409 0.53986 -0.07339 0.24039 162 2PX 0.00683 -0.01063 -0.00140 0.00242 0.05467 163 2PY 0.00669 -0.06534 -0.00123 0.01647 0.05540 164 2PZ -0.02894 -0.02564 -0.02703 0.00788 0.02035 165 3S -0.80533 0.00582 -1.80195 0.40527 -0.60513 166 3PX -0.11823 -0.18212 0.03951 0.09143 -0.15276 167 3PY -0.07740 0.22710 -0.45843 0.02585 -0.21689 168 3PZ 0.11227 0.21328 0.00719 -0.05998 -0.06274 169 4XX 0.10470 0.02601 0.10932 0.02283 -0.00582 170 4YY 0.06290 0.07208 0.28644 -0.05859 0.10216 171 4ZZ -0.01757 -0.11670 -0.05049 -0.01004 0.05553 172 4XY 0.06021 0.10450 0.12076 -0.00127 0.00923 173 4XZ -0.00379 0.03020 -0.18235 0.01237 0.09896 174 4YZ 0.04461 -0.04038 0.08420 0.02101 -0.13412 175 23 O 1S -0.01100 0.00110 0.03603 0.00676 0.00858 176 2S -0.23828 -0.03321 0.53920 0.07516 0.24008 177 2PX -0.00672 -0.01040 -0.00138 -0.00218 0.05476 178 2PY 0.00716 0.06518 0.00125 0.01628 -0.05549 179 2PZ 0.02865 -0.02571 -0.02699 -0.00782 0.02027 180 3S 0.80203 0.00398 -1.79938 -0.41041 -0.60359 181 3PX 0.11578 -0.18294 0.03974 -0.09242 -0.15259 182 3PY -0.07861 -0.22728 0.45806 0.02714 0.21689 183 3PZ -0.11026 0.21370 0.00728 0.05998 -0.06275 184 4XX -0.10474 0.02657 0.10927 -0.02238 -0.00565 185 4YY -0.06195 0.07168 0.28614 0.05945 0.10168 186 4ZZ 0.01718 -0.11643 -0.05059 0.00988 0.05567 187 4XY 0.05981 -0.10464 -0.12054 -0.00149 -0.00917 188 4XZ 0.00330 0.02970 -0.18244 -0.01208 0.09891 189 4YZ 0.04501 0.04029 -0.08401 0.02157 0.13390 136 137 138 139 140 V V V V V Eigenvalues -- 1.89052 1.90423 1.93703 1.97108 1.98520 1 1 C 1S -0.00030 0.00747 0.00069 -0.00311 0.00185 2 2S -0.01046 0.26915 -0.03607 -0.15717 0.01396 3 2PX -0.01743 -0.00378 0.00683 0.02038 0.00921 4 2PY 0.06909 0.06864 -0.05579 -0.12156 -0.20121 5 2PZ 0.01012 -0.04651 0.00113 0.00827 -0.04282 6 3S 0.21932 -0.46277 -0.02350 0.36644 -0.05447 7 3PX 0.11748 -0.10786 -0.15335 -0.04288 -0.20947 8 3PY -0.07640 -0.04204 -0.06000 0.09090 0.44100 9 3PZ -0.09518 0.23162 0.16588 -0.01216 0.57879 10 4XX 0.05519 0.19054 0.00234 0.01201 -0.07447 11 4YY 0.00529 -0.18431 -0.02684 0.19334 -0.05226 12 4ZZ -0.08179 0.06942 0.02606 -0.19941 0.14559 13 4XY -0.05958 0.10851 -0.00266 0.05832 0.08906 14 4XZ -0.05558 0.19306 -0.02369 0.04180 -0.09033 15 4YZ 0.05755 -0.11999 -0.03380 -0.21554 -0.16074 16 2 C 1S 0.00030 0.00750 -0.00069 -0.00314 -0.00178 17 2S 0.01063 0.26862 0.03614 -0.15812 -0.01172 18 2PX 0.01737 -0.00408 -0.00685 0.02020 -0.00968 19 2PY 0.06898 -0.06831 -0.05581 0.11991 -0.20238 20 2PZ -0.01002 -0.04629 -0.00113 0.00893 0.04268 21 3S -0.21964 -0.46225 0.02367 0.36961 0.04905 22 3PX -0.11767 -0.10712 0.15316 -0.04053 0.21051 23 3PY -0.07602 0.04115 -0.05983 -0.08757 0.44153 24 3PZ 0.09562 0.23105 -0.16572 -0.01899 -0.57768 25 4XX -0.05505 0.19095 -0.00211 0.01273 0.07520 26 4YY -0.00537 -0.18475 0.02677 0.19358 0.05020 27 4ZZ 0.08177 0.06938 -0.02614 -0.20053 -0.14407 28 4XY -0.05974 -0.10856 -0.00287 -0.05729 0.08909 29 4XZ 0.05564 0.19268 0.02374 0.04243 0.08925 30 4YZ 0.05782 0.11993 -0.03353 0.21441 -0.16248 31 3 C 1S -0.00552 -0.00197 0.00839 0.00271 0.03286 32 2S -0.08179 0.11502 0.05077 0.27503 0.51893 33 2PX -0.04042 0.02903 0.01705 -0.01369 -0.00690 34 2PY 0.08816 -0.01568 -0.02844 -0.12712 -0.12650 35 2PZ -0.01128 0.05050 -0.00603 0.12270 -0.05488 36 3S 0.14655 0.07912 -0.38957 -0.42881 -1.68597 37 3PX 0.10232 -0.11234 -0.12852 -0.00597 0.09387 38 3PY -0.20540 -0.23502 0.07048 0.07069 -0.29743 39 3PZ 0.24423 0.21245 0.09577 -0.25829 0.09235 40 4XX 0.00334 0.13839 0.04596 -0.02514 0.08027 41 4YY 0.15914 0.01371 -0.10194 0.03037 -0.41065 42 4ZZ -0.15417 -0.09310 0.05846 0.04295 0.27231 43 4XY -0.02645 0.03299 -0.00636 0.17126 0.14362 44 4XZ -0.02965 0.23869 -0.03443 0.04928 -0.06308 45 4YZ 0.00669 0.00883 0.04592 0.27137 0.14921 46 4 C 1S 0.00550 -0.00196 -0.00839 0.00237 -0.03301 47 2S 0.08146 0.11409 -0.05037 0.26928 -0.52182 48 2PX 0.04027 0.02907 -0.01703 -0.01384 0.00755 49 2PY 0.08809 0.01526 -0.02835 0.12587 -0.12746 50 2PZ 0.01155 0.05088 0.00615 0.12349 0.05376 51 3S -0.14533 0.08065 0.38905 -0.41117 1.69349 52 3PX -0.10198 -0.11243 0.12852 -0.00673 -0.09659 53 3PY -0.20441 0.23621 0.07065 -0.07285 -0.29684 54 3PZ -0.24458 0.21034 -0.09578 -0.25936 -0.09098 55 4XX -0.00292 0.13731 -0.04608 -0.02548 -0.08103 56 4YY -0.15928 0.01443 0.10214 0.03378 0.41066 57 4ZZ 0.15401 -0.09256 -0.05848 0.04037 -0.27203 58 4XY -0.02633 -0.03329 -0.00656 -0.16942 0.14443 59 4XZ 0.02970 0.23821 0.03468 0.04949 0.06400 60 4YZ 0.00677 -0.01020 0.04572 -0.27028 0.15123 61 5 H 1S 0.04679 -0.06436 -0.09358 -0.09512 -0.23716 62 2S -0.01069 -0.00745 -0.05303 -0.00761 -0.03947 63 6 H 1S -0.04711 -0.06436 0.09329 -0.09312 0.23765 64 2S 0.01062 -0.00710 0.05299 -0.00679 0.03989 65 7 H 1S -0.09031 0.01137 0.10163 0.09282 0.59689 66 2S 0.10359 0.10275 -0.02376 -0.00234 0.13142 67 8 H 1S 0.09042 0.01109 -0.10161 0.08757 -0.59846 68 2S -0.10331 0.10315 0.02385 -0.00377 -0.13185 69 9 C 1S -0.00959 -0.02644 -0.00216 0.00675 0.00616 70 2S -0.18963 0.13319 -0.08216 -0.13081 0.09725 71 2PX 0.06410 -0.01599 0.01349 -0.01087 -0.03496 72 2PY 0.02040 -0.11064 -0.03155 0.10249 -0.10415 73 2PZ -0.00782 -0.00946 -0.01194 0.01931 -0.01853 74 3S 0.43355 0.26164 0.31073 0.07247 -0.26583 75 3PX -0.40969 0.01659 -0.05332 0.13601 0.29571 76 3PY -0.12558 0.29037 0.12271 -0.11262 0.70749 77 3PZ -0.23606 -0.10520 0.09653 0.17440 0.28187 78 4XX 0.01400 0.19048 0.01161 -0.09969 0.01036 79 4YY -0.01103 -0.34648 -0.00063 0.23083 0.01777 80 4ZZ 0.00413 0.16545 -0.01143 -0.12216 -0.05268 81 4XY 0.10544 0.00968 -0.06102 0.10823 -0.23959 82 4XZ -0.05501 0.22605 0.00647 0.06031 0.14145 83 4YZ 0.01203 -0.17941 0.03141 0.15618 0.12764 84 10 H 1S -0.11463 -0.26939 0.00558 0.16646 0.12150 85 2S -0.05135 -0.02434 -0.03369 0.00788 -0.03134 86 11 H 1S 0.03980 -0.20366 -0.02127 -0.07902 -0.08888 87 2S 0.11536 0.02262 -0.04768 -0.07042 -0.22777 88 12 C 1S 0.00958 -0.02631 0.00214 0.00667 -0.00633 89 2S 0.19001 0.13378 0.08227 -0.13317 -0.09480 90 2PX -0.06404 -0.01610 -0.01354 -0.00994 0.03490 91 2PY 0.02068 0.11053 -0.03155 -0.10331 -0.10289 92 2PZ 0.00777 -0.01029 0.01199 0.01935 0.01888 93 3S -0.43421 0.25718 -0.31049 0.07742 0.26524 94 3PX 0.40957 0.01980 0.05359 0.13127 -0.29522 95 3PY -0.12564 -0.29075 0.12248 0.12020 0.70519 96 3PZ 0.23584 -0.10000 -0.09641 0.17180 -0.28341 97 4XX -0.01394 0.19048 -0.01148 -0.09968 -0.00848 98 4YY 0.01065 -0.34634 0.00050 0.23029 -0.02110 99 4ZZ -0.00382 0.16532 0.01141 -0.12131 0.05394 100 4XY 0.10608 -0.00935 -0.06124 -0.11074 -0.24045 101 4XZ 0.05539 0.22514 -0.00620 0.05885 -0.14048 102 4YZ 0.01206 0.18048 0.03129 -0.15578 0.12806 103 13 H 1S -0.03986 -0.20410 0.02095 -0.07813 0.08759 104 2S -0.11511 0.02151 0.04760 -0.06793 0.22817 105 14 H 1S 0.11431 -0.26780 -0.00563 0.16522 -0.12292 106 2S 0.05124 -0.02229 0.03375 0.00792 0.03160 107 15 C 1S -0.00002 -0.01574 0.00001 -0.00534 0.00015 108 2S -0.00018 -0.14251 0.00013 0.08552 -0.00001 109 2PX -0.00002 0.00063 0.00007 0.06921 -0.00058 110 2PY 0.03100 0.00012 -0.35134 0.00032 0.03411 111 2PZ -0.00003 -0.00915 -0.00009 0.02613 -0.00009 112 3S 0.00081 0.49558 -0.00051 -0.22189 -0.00189 113 3PX 0.00023 -0.03391 -0.00030 -0.18268 0.00087 114 3PY 0.14619 -0.00006 0.26274 -0.00050 -0.07188 115 3PZ 0.00006 -0.16076 0.00017 0.12062 0.00004 116 4XX 0.00015 0.02381 -0.00023 -0.16799 0.00055 117 4YY -0.00019 -0.04630 0.00043 0.00761 0.00093 118 4ZZ 0.00007 0.02675 -0.00023 0.14059 -0.00139 119 4XY 0.05416 -0.00028 0.55424 -0.00067 -0.09335 120 4XZ 0.00000 0.03372 0.00029 0.09728 -0.00098 121 4YZ -0.06921 0.00007 -0.45062 0.00069 0.10981 122 16 C 1S 0.00350 0.00071 0.00491 -0.00394 0.01359 123 2S 0.07577 0.25176 -0.11731 0.15425 0.24412 124 2PX -0.01261 0.01356 0.08007 0.03158 0.04075 125 2PY 0.18456 0.00977 -0.04690 0.14483 0.01584 126 2PZ 0.01197 0.00936 -0.05707 -0.04746 0.03084 127 3S 0.41243 -0.23517 0.03670 0.15237 -0.16238 128 3PX 0.33764 0.07390 -0.07321 0.11356 -0.42836 129 3PY 0.94866 -0.07398 0.17279 -0.47123 0.66774 130 3PZ 0.26519 -0.16889 0.02714 -0.25725 0.14636 131 4XX -0.03696 -0.11239 0.03644 -0.03065 -0.05092 132 4YY 0.06233 -0.01239 -0.08692 -0.14426 0.02715 133 4ZZ -0.02049 0.10256 0.01328 0.19508 0.01864 134 4XY 0.26793 -0.03975 -0.05308 -0.05436 0.12758 135 4XZ 0.17958 0.05321 -0.11684 -0.13462 0.05943 136 4YZ -0.04248 0.17467 -0.00042 0.29007 0.05506 137 17 C 1S -0.00346 0.00070 -0.00493 -0.00409 -0.01347 138 2S -0.07495 0.25224 0.11735 0.15116 -0.24692 139 2PX 0.01250 0.01402 -0.07992 0.03109 -0.03998 140 2PY 0.18473 -0.00986 -0.04713 -0.14454 0.01736 141 2PZ -0.01168 0.00927 0.05690 -0.04782 -0.03068 142 3S -0.41390 -0.23463 -0.03638 0.15509 0.15675 143 3PX -0.33818 0.07194 0.07329 0.11907 0.42574 144 3PY 0.94830 0.07258 0.17338 0.47859 0.65934 145 3PZ -0.26478 -0.16652 -0.02727 -0.25964 -0.14258 146 4XX 0.03653 -0.11241 -0.03645 -0.03000 0.05193 147 4YY -0.06189 -0.01221 0.08667 -0.14431 -0.02588 148 4ZZ 0.02044 0.10228 -0.01302 0.19453 -0.02120 149 4XY 0.26810 0.03930 -0.05309 0.05601 0.12560 150 4XZ -0.17901 0.05315 0.11651 -0.13526 -0.06001 151 4YZ -0.04240 -0.17493 -0.00079 -0.28962 0.05935 152 18 H 1S -0.00015 -0.02466 0.00005 -0.09202 0.00135 153 2S -0.00015 -0.01436 0.00001 -0.01803 0.00001 154 19 H 1S 0.30683 -0.15542 -0.00022 -0.37269 0.22025 155 2S 0.23974 0.01090 0.04295 -0.15476 0.20703 156 20 H 1S -0.30654 -0.15480 -0.00034 -0.37536 -0.21416 157 2S -0.23937 0.01225 -0.04307 -0.15760 -0.20403 158 21 H 1S -0.00014 -0.11096 0.00009 0.07162 0.00043 159 2S 0.00001 -0.09800 -0.00007 -0.06344 0.00076 160 22 O 1S -0.01892 -0.00807 -0.02564 -0.00949 0.00052 161 2S -0.03432 0.07598 0.16499 -0.07357 0.03020 162 2PX 0.00784 0.02317 -0.19910 -0.00792 0.03749 163 2PY 0.21127 0.02328 0.23262 -0.02860 0.02735 164 2PZ 0.05695 -0.04407 0.16142 -0.01316 -0.00318 165 3S 0.43374 -0.03118 0.04686 0.33553 -0.08469 166 3PX 0.04886 0.11772 0.25677 0.04665 0.01765 167 3PY -0.30385 -0.02312 -0.21450 0.22760 -0.15635 168 3PZ -0.18538 0.02058 -0.19887 0.04571 -0.03302 169 4XX 0.08922 -0.05333 0.07993 0.00607 0.02550 170 4YY -0.44918 0.01511 -0.18445 -0.01329 -0.09285 171 4ZZ 0.25667 0.04343 0.08503 -0.05335 0.05823 172 4XY -0.25085 0.05010 0.17944 0.03830 -0.10211 173 4XZ -0.17797 0.05486 0.08300 0.05633 -0.07752 174 4YZ 0.11392 0.04834 -0.14712 -0.04401 0.08095 175 23 O 1S 0.01891 -0.00808 0.02562 -0.00951 -0.00036 176 2S 0.03475 0.07623 -0.16529 -0.07370 -0.03298 177 2PX -0.00778 0.02290 0.19903 -0.00835 -0.03835 178 2PY 0.21113 -0.02354 0.23285 0.02882 0.02787 179 2PZ -0.05691 -0.04393 -0.16129 -0.01294 0.00410 180 3S -0.43443 -0.03230 -0.04594 0.33672 0.08756 181 3PX -0.04872 0.11777 -0.25665 0.04659 -0.01700 182 3PY -0.30354 0.02369 -0.21514 -0.22925 -0.15518 183 3PZ 0.18521 0.02054 0.19885 0.04563 0.03116 184 4XX -0.08904 -0.05320 -0.07998 0.00578 -0.02564 185 4YY 0.44905 0.01470 0.18457 -0.01230 0.09186 186 4ZZ -0.25655 0.04374 -0.08529 -0.05398 -0.05769 187 4XY -0.25105 -0.05000 0.17942 -0.03972 -0.10151 188 4XZ 0.17812 0.05462 -0.08286 0.05713 0.07526 189 4YZ 0.11445 -0.04831 -0.14691 0.04501 0.08066 141 142 143 144 145 V V V V V Eigenvalues -- 1.99429 2.01698 2.02784 2.02906 2.07053 1 1 C 1S -0.00880 0.01730 0.00380 0.01269 -0.00984 2 2S -0.11840 0.06929 0.08421 0.56842 -0.21875 3 2PX 0.04112 0.06312 0.02001 0.05443 -0.02117 4 2PY 0.02708 0.08384 0.03267 0.09040 0.02192 5 2PZ 0.00666 -0.02397 -0.01173 -0.17289 0.06350 6 3S 0.24666 -0.53787 -0.17291 -1.98057 0.04813 7 3PX -0.05209 -0.10715 -0.00565 -0.39474 0.17984 8 3PY -0.05826 -0.03909 0.02547 -0.86886 0.03648 9 3PZ -0.18969 0.23888 0.00498 0.93876 -0.31458 10 4XX -0.07178 0.29027 0.08300 -0.01970 -0.12745 11 4YY -0.05825 -0.10107 -0.07595 0.11604 -0.05734 12 4ZZ 0.11299 -0.10184 0.00617 -0.11347 0.17806 13 4XY -0.09931 -0.13877 -0.06227 0.05664 -0.09712 14 4XZ 0.05173 0.12155 0.06491 0.06180 -0.08425 15 4YZ 0.12674 0.13007 0.01123 0.09928 0.30228 16 2 C 1S -0.00880 0.01718 0.00374 -0.01285 -0.00985 17 2S -0.11816 0.06358 0.08091 -0.56844 -0.21890 18 2PX 0.04111 0.06248 0.01965 -0.05514 -0.02109 19 2PY -0.02873 -0.08258 -0.03207 0.09099 -0.02155 20 2PZ 0.00698 -0.02233 -0.01065 0.17292 0.06334 21 3S 0.24462 -0.51638 -0.16255 1.98485 0.04952 22 3PX -0.05126 -0.10261 -0.00371 0.39554 0.17939 23 3PY 0.06280 0.02949 -0.03076 -0.86892 -0.03704 24 3PZ -0.19285 0.22900 0.00033 -0.94119 -0.31360 25 4XX -0.07140 0.29051 0.08304 0.01640 -0.12723 26 4YY -0.05781 -0.10237 -0.07672 -0.11545 -0.05727 27 4ZZ 0.11196 -0.10055 0.00695 0.11525 0.17792 28 4XY 0.09994 0.13917 0.06248 0.05506 0.09682 29 4XZ 0.05263 0.12053 0.06452 -0.06279 -0.08500 30 4YZ -0.12808 -0.12872 -0.01068 0.09984 -0.30193 31 3 C 1S 0.02102 -0.01562 0.00063 -0.01091 -0.00302 32 2S -0.00645 -0.44063 -0.05998 0.21430 -0.33686 33 2PX -0.02889 -0.01225 -0.03119 0.15823 0.15066 34 2PY 0.08357 0.07213 0.01290 -0.06026 0.11805 35 2PZ -0.06391 0.04847 0.01789 -0.13525 -0.18011 36 3S -0.55768 1.12128 0.04593 -0.70964 0.28124 37 3PX 0.22194 -0.13872 -0.02238 -0.55960 -0.33034 38 3PY -0.05719 -0.56245 0.02374 0.68368 -0.13591 39 3PZ 0.22552 -0.11464 0.05959 0.03055 0.04867 40 4XX 0.02602 0.07849 0.03497 -0.21757 -0.23591 41 4YY -0.00204 -0.09079 0.01499 0.13890 0.01457 42 4ZZ -0.03458 0.04355 -0.03214 0.04496 0.19206 43 4XY -0.03277 0.10735 0.02885 0.31285 0.14759 44 4XZ -0.16140 -0.01279 -0.04842 0.11560 -0.00318 45 4YZ -0.06027 0.10089 0.01752 -0.13375 0.00603 46 4 C 1S 0.02080 -0.01554 0.00074 0.01110 -0.00303 47 2S -0.00978 -0.44310 -0.06067 -0.20986 -0.33603 48 2PX -0.02888 -0.01394 -0.03207 -0.15792 0.15094 49 2PY -0.08438 -0.07270 -0.01314 -0.05987 -0.11763 50 2PZ -0.06370 0.04986 0.01864 0.13425 -0.18039 51 3S -0.54683 1.12909 0.04831 0.69767 0.27965 52 3PX 0.22124 -0.13269 -0.01898 0.56098 -0.33062 53 3PY 0.05336 0.57115 -0.02043 0.67808 0.13652 54 3PZ 0.22514 -0.11457 0.05876 -0.02806 0.04959 55 4XX 0.02545 0.08088 0.03623 0.21678 -0.23533 56 4YY 0.00119 -0.09299 0.01424 -0.13822 0.01310 57 4ZZ -0.03682 0.04353 -0.03241 -0.04545 0.19268 58 4XY 0.03387 -0.10442 -0.02702 0.31449 -0.14794 59 4XZ -0.16080 -0.01413 -0.04908 -0.11499 -0.00300 60 4YZ 0.06148 -0.10246 -0.01846 -0.13199 -0.00589 61 5 H 1S 0.09257 0.19116 0.06302 0.02266 0.16494 62 2S -0.03474 -0.08283 0.02328 -0.31774 0.09424 63 6 H 1S 0.09429 0.19061 0.06279 -0.02427 0.16416 64 2S -0.03492 -0.07926 0.02500 0.31849 0.09410 65 7 H 1S 0.07903 0.07780 -0.00356 -0.16593 0.00121 66 2S 0.06512 0.09354 -0.04038 -0.16782 -0.05063 67 8 H 1S 0.07433 0.08050 -0.00255 0.16493 0.00256 68 2S 0.06379 0.09553 -0.03951 0.16737 -0.05071 69 9 C 1S 0.00951 0.01243 -0.00625 -0.01282 -0.00686 70 2S -0.08135 -0.02324 -0.13315 0.43029 0.32486 71 2PX -0.00407 0.05851 0.05541 -0.22518 -0.02665 72 2PY 0.01042 -0.01223 0.02060 0.01873 -0.12084 73 2PZ -0.03059 -0.01100 -0.00912 0.09486 0.08804 74 3S 0.08371 -0.39108 0.14888 -0.00027 -0.11286 75 3PX -0.13757 0.18056 -0.21531 0.61505 0.30874 76 3PY 0.00717 -0.01014 -0.04066 0.06150 0.25507 77 3PZ -0.01251 0.06741 -0.01045 0.42156 0.05469 78 4XX -0.03186 0.09673 0.04935 -0.02748 0.15293 79 4YY 0.09113 0.06120 -0.01762 0.10567 -0.22016 80 4ZZ -0.05023 -0.13520 -0.03599 -0.11768 0.04183 81 4XY -0.12228 -0.00961 -0.04617 -0.13268 0.18728 82 4XZ -0.20059 0.01584 -0.04967 0.27416 0.20193 83 4YZ -0.03211 0.20494 -0.02833 -0.26764 0.24685 84 10 H 1S 0.02130 0.21967 -0.03861 0.04923 0.11533 85 2S -0.03186 0.02339 0.02503 0.18027 -0.00319 86 11 H 1S 0.17254 -0.07672 0.03749 -0.16331 -0.31927 87 2S -0.02277 0.00156 0.07053 -0.17676 -0.01302 88 12 C 1S 0.00945 0.01254 -0.00613 0.01272 -0.00685 89 2S -0.08191 -0.02804 -0.13531 -0.42975 0.32540 90 2PX -0.00386 0.06103 0.05655 0.22437 -0.02679 91 2PY -0.01127 0.01263 -0.02046 0.01869 0.12104 92 2PZ -0.03025 -0.01202 -0.00963 -0.09456 0.08811 93 3S 0.08661 -0.39088 0.14803 0.00438 -0.11419 94 3PX -0.14047 0.17377 -0.21770 -0.61560 0.30785 95 3PY -0.00145 0.01050 0.04039 0.06041 -0.25660 96 3PZ -0.01560 0.06326 -0.01259 -0.42178 0.05422 97 4XX -0.03174 0.09690 0.04955 0.02766 0.15273 98 4YY 0.09118 0.05989 -0.01816 -0.10676 -0.22076 99 4ZZ -0.05025 -0.13372 -0.03535 0.11848 0.04259 100 4XY 0.12015 0.00873 0.04539 -0.13334 -0.18680 101 4XZ -0.20169 0.01366 -0.05135 -0.27460 0.20304 102 4YZ 0.03281 -0.20799 0.02698 -0.26571 -0.24678 103 13 H 1S 0.17344 -0.07510 0.03837 0.16368 -0.31932 104 2S -0.02090 0.00341 0.07104 0.17615 -0.01258 105 14 H 1S 0.02012 0.21914 -0.03862 -0.05066 0.11519 106 2S -0.03153 0.02144 0.02381 -0.18057 -0.00375 107 15 C 1S -0.03455 0.01466 -0.05085 0.00008 -0.02307 108 2S -0.13521 0.10404 -0.09119 -0.00060 -0.08921 109 2PX 0.05075 -0.07514 0.11924 -0.00011 0.01950 110 2PY 0.00006 -0.00031 -0.00015 -0.06442 0.00007 111 2PZ -0.00094 -0.03332 -0.14993 0.00064 0.00131 112 3S 0.75073 -0.65908 1.60676 -0.00087 0.54192 113 3PX -0.12694 -0.70955 -0.08345 0.00493 0.44246 114 3PY -0.00012 0.00032 0.00019 0.03051 -0.00006 115 3PZ -0.36953 -0.53859 -0.32814 0.00415 0.25036 116 4XX 0.14531 0.32254 0.15153 -0.00232 -0.11809 117 4YY -0.27913 -0.03766 -0.11975 0.00073 -0.08527 118 4ZZ 0.12595 -0.28989 0.01076 0.00153 0.19581 119 4XY -0.00026 0.00063 0.00024 0.10091 -0.00003 120 4XZ 0.10461 0.03885 0.28402 -0.00119 0.05878 121 4YZ 0.00020 -0.00002 -0.00013 -0.02509 -0.00011 122 16 C 1S -0.01170 0.00922 0.00849 -0.00588 0.00510 123 2S 0.15482 0.12413 0.29836 -0.18411 0.19576 124 2PX -0.15828 0.04956 0.04389 -0.02187 -0.02179 125 2PY 0.04557 -0.06703 0.26903 0.00211 0.05630 126 2PZ 0.04251 -0.01033 0.06901 -0.07024 0.03429 127 3S 0.66165 -0.56734 -0.20985 0.95579 -0.15171 128 3PX 0.31555 -0.13992 -0.18738 -0.59673 0.12934 129 3PY -0.65186 0.22284 -0.23855 0.41185 -0.18724 130 3PZ -0.25590 -0.23456 0.02467 0.84876 -0.27807 131 4XX -0.08065 -0.06957 0.33066 -0.02982 -0.04023 132 4YY 0.00981 0.18876 -0.46442 -0.00386 -0.03198 133 4ZZ 0.07782 -0.19421 0.17681 0.09419 0.03624 134 4XY -0.19352 0.05180 0.11438 0.02778 -0.02232 135 4XZ 0.22337 -0.15171 -0.04301 0.15307 -0.13000 136 4YZ 0.26019 0.06105 -0.18459 0.05320 0.08900 137 17 C 1S -0.01178 0.00925 0.00855 0.00571 0.00510 138 2S 0.15340 0.12569 0.29980 0.18062 0.19531 139 2PX -0.15867 0.04960 0.04419 0.02109 -0.02192 140 2PY -0.04556 0.06702 -0.26897 0.00320 -0.05632 141 2PZ 0.04237 -0.00952 0.06923 0.07007 0.03422 142 3S 0.66109 -0.57446 -0.21708 -0.94865 -0.14922 143 3PX 0.31959 -0.13379 -0.18473 0.59970 0.12853 144 3PY 0.65707 -0.21975 0.24157 0.41244 0.18616 145 3PZ -0.25774 -0.24254 0.01991 -0.84587 -0.27699 146 4XX -0.08038 -0.06943 0.33084 0.02833 -0.04029 147 4YY 0.00999 0.18893 -0.46466 0.00467 -0.03187 148 4ZZ 0.07735 -0.19499 0.17648 -0.09306 0.03640 149 4XY 0.19420 -0.05147 -0.11409 0.02898 0.02231 150 4XZ 0.22308 -0.15273 -0.04415 -0.15108 -0.12939 151 4YZ -0.25968 -0.06026 0.18435 0.05326 -0.08924 152 18 H 1S -0.12667 0.46989 -0.16820 -0.00222 -0.34536 153 2S 0.10044 0.25228 -0.04971 -0.00125 -0.05275 154 19 H 1S -0.40877 -0.00524 0.24193 0.12140 -0.15259 155 2S -0.29634 0.10438 -0.10467 0.27442 -0.09823 156 20 H 1S -0.41039 -0.00627 0.24125 -0.12220 -0.15232 157 2S -0.29792 0.10163 -0.10622 -0.27480 -0.09815 158 21 H 1S -0.28728 -0.33735 -0.45587 0.00343 0.07975 159 2S -0.18195 -0.17725 -0.18584 0.00183 0.12496 160 22 O 1S -0.01183 -0.01221 0.02767 0.00531 -0.00093 161 2S 0.43094 -0.26146 0.26920 0.20140 0.12689 162 2PX 0.12037 -0.09757 -0.23825 -0.01305 0.02281 163 2PY 0.08133 -0.02978 0.05116 0.07766 0.01131 164 2PZ -0.11662 -0.08483 0.10860 -0.04879 0.07617 165 3S -0.69275 0.77744 -1.00317 -0.75572 -0.19513 166 3PX -0.10933 0.29498 0.41162 -0.13103 -0.03452 167 3PY -0.04496 0.19537 -0.39023 -0.20182 -0.03334 168 3PZ 0.22942 0.28962 -0.14975 0.15136 -0.21696 169 4XX -0.03185 -0.09276 0.01476 0.05481 -0.01092 170 4YY 0.13183 -0.12582 0.05356 0.01976 0.06624 171 4ZZ 0.02975 0.08285 0.10288 0.02736 -0.02866 172 4XY 0.10720 0.18781 0.21059 -0.01175 -0.00041 173 4XZ 0.18621 0.02623 -0.02182 0.06263 -0.02965 174 4YZ 0.05510 0.25412 -0.04992 0.01162 -0.12306 175 23 O 1S -0.01185 -0.01226 0.02765 -0.00533 -0.00094 176 2S 0.43035 -0.26306 0.26797 -0.20039 0.12755 177 2PX 0.12012 -0.09718 -0.23818 0.01560 0.02302 178 2PY -0.08103 0.03050 -0.05072 0.07766 -0.01151 179 2PZ -0.11666 -0.08440 0.10883 0.04928 0.07605 180 3S -0.69067 0.78413 -0.99886 0.75342 -0.19669 181 3PX -0.10913 0.29584 0.41233 0.12525 -0.03499 182 3PY 0.04353 -0.19721 0.38902 -0.20166 0.03395 183 3PZ 0.22951 0.28798 -0.15024 -0.15447 -0.21672 184 4XX -0.03201 -0.09336 0.01451 -0.05422 -0.01085 185 4YY 0.13233 -0.12569 0.05341 -0.01869 0.06620 186 4ZZ 0.02926 0.08244 0.10268 -0.02863 -0.02847 187 4XY -0.10794 -0.18776 -0.21071 -0.00810 0.00038 188 4XZ 0.18667 0.02552 -0.02233 -0.06313 -0.02963 189 4YZ -0.05452 -0.25413 0.04996 0.01428 0.12305 146 147 148 149 150 V V V V V Eigenvalues -- 2.09490 2.12024 2.15211 2.17234 2.19873 1 1 C 1S 0.02590 0.01822 0.00521 -0.00458 0.00501 2 2S 0.13234 0.54334 0.15311 -0.26875 0.03246 3 2PX -0.03262 -0.00716 -0.00883 0.00479 -0.04910 4 2PY 0.06678 0.19019 0.02306 -0.03894 0.02191 5 2PZ 0.01073 -0.05163 -0.02990 0.12417 0.08663 6 3S -1.17561 -0.63745 0.05571 0.50961 -0.70162 7 3PX -0.12290 -0.03374 0.01966 -0.01358 -0.18647 8 3PY 0.08581 -0.24238 -0.06999 -0.07509 -0.33746 9 3PZ 0.45242 0.37878 0.08100 -0.11235 0.07029 10 4XX 0.06181 0.23567 0.06813 0.04914 -0.23744 11 4YY 0.06331 -0.29418 -0.04381 -0.09279 -0.04902 12 4ZZ -0.11286 0.08156 -0.01344 0.00791 0.20386 13 4XY -0.05289 -0.00728 0.07811 0.20203 -0.16247 14 4XZ 0.27105 -0.03305 -0.08593 -0.24464 -0.04698 15 4YZ 0.16763 -0.11651 -0.10803 0.09820 0.02817 16 2 C 1S 0.02594 0.01818 0.00518 0.00456 -0.00507 17 2S 0.13286 0.54388 0.15294 0.26770 -0.03501 18 2PX -0.03256 -0.00695 -0.00882 -0.00478 0.04914 19 2PY -0.06706 -0.19043 -0.02309 -0.03869 0.02279 20 2PZ 0.01086 -0.05237 -0.03026 -0.12390 -0.08620 21 3S -1.18108 -0.63378 0.06125 -0.50947 0.70401 22 3PX -0.12424 -0.03328 0.02136 0.01383 0.18639 23 3PY -0.08323 0.24271 0.06815 -0.07532 -0.33852 24 3PZ 0.45440 0.37789 0.07814 0.11197 -0.07175 25 4XX 0.06175 0.23619 0.06855 -0.04912 0.23639 26 4YY 0.06326 -0.29374 -0.04362 0.09322 0.05071 27 4ZZ -0.11294 0.08081 -0.01378 -0.00834 -0.20455 28 4XY 0.05276 0.00701 -0.07768 0.20259 -0.16225 29 4XZ 0.27138 -0.03278 -0.08549 0.24431 0.04686 30 4YZ -0.16819 0.11633 0.10827 0.09765 0.02792 31 3 C 1S -0.02958 0.00286 -0.00057 -0.02486 -0.01607 32 2S -0.59055 -0.11388 0.22989 -0.22483 0.11669 33 2PX 0.03597 -0.08814 -0.03197 0.04304 0.01574 34 2PY 0.05597 0.04265 -0.06149 -0.06222 -0.10273 35 2PZ 0.01374 0.12559 0.03425 0.04546 0.02938 36 3S 1.82804 0.30946 -0.25383 0.97516 0.02524 37 3PX -0.00312 -0.12635 0.00635 -0.28299 -0.38748 38 3PY -1.02271 -0.06493 0.33051 0.07734 0.40128 39 3PZ 0.27225 0.05270 -0.09932 -0.34677 -0.31476 40 4XX 0.27857 0.12742 -0.09883 0.03658 0.02349 41 4YY -0.29959 0.01103 0.08883 -0.10813 0.12279 42 4ZZ 0.09484 -0.13367 -0.04488 0.08435 -0.14183 43 4XY -0.07444 -0.03881 -0.05365 -0.02035 0.15221 44 4XZ 0.06917 -0.05247 0.02067 0.26248 0.09275 45 4YZ -0.11447 -0.04419 0.00702 0.20712 0.23769 46 4 C 1S -0.02956 0.00272 -0.00060 0.02481 0.01605 47 2S -0.59043 -0.11592 0.22851 0.22351 -0.11636 48 2PX 0.03606 -0.08810 -0.03218 -0.04284 -0.01550 49 2PY -0.05594 -0.04315 0.06090 -0.06239 -0.10251 50 2PZ 0.01377 0.12551 0.03437 -0.04572 -0.02981 51 3S 1.82678 0.31437 -0.24988 -0.97260 -0.02610 52 3PX -0.00391 -0.12742 0.00776 0.28254 0.38865 53 3PY 1.01924 0.06751 -0.32645 0.07870 0.40165 54 3PZ 0.27120 0.05434 -0.09760 0.34635 0.31490 55 4XX 0.27780 0.12719 -0.09867 -0.03588 -0.02249 56 4YY -0.29841 0.01076 0.08879 0.10771 -0.12367 57 4ZZ 0.09460 -0.13332 -0.04493 -0.08453 0.14171 58 4XY 0.07402 0.03849 0.05433 -0.02078 0.15211 59 4XZ 0.06951 -0.05251 0.01985 -0.26289 -0.09310 60 4YZ 0.11399 0.04524 -0.00617 0.20728 0.23814 61 5 H 1S 0.26694 -0.09295 -0.12046 -0.15291 -0.02475 62 2S -0.09467 -0.05092 -0.00111 -0.03297 -0.04763 63 6 H 1S 0.26708 -0.09276 -0.11986 0.15327 0.02509 64 2S -0.09559 -0.05113 -0.00028 0.03306 0.04782 65 7 H 1S 0.20711 -0.05708 -0.10543 -0.04604 -0.13425 66 2S 0.21416 -0.00828 -0.09357 -0.17678 -0.15556 67 8 H 1S 0.20565 -0.05706 -0.10505 0.04640 0.13496 68 2S 0.21327 -0.00777 -0.09232 0.17696 0.15582 69 9 C 1S 0.02579 -0.00243 -0.00952 -0.00215 -0.01354 70 2S -0.10184 -0.21552 0.04039 -0.12300 -0.18819 71 2PX 0.10605 0.03937 -0.05126 0.03501 0.01064 72 2PY 0.00192 0.03644 0.00773 0.05617 0.04282 73 2PZ -0.06916 -0.00631 0.00085 -0.01087 0.02833 74 3S -0.57790 0.20848 0.11559 0.10343 0.80532 75 3PX -0.00913 -0.03008 0.04998 0.03042 0.04822 76 3PY -0.00758 -0.06469 -0.03924 -0.18961 -0.28788 77 3PZ -0.39618 0.35203 0.15535 -0.05388 -0.04878 78 4XX -0.08615 0.38124 0.00151 -0.06826 -0.07173 79 4YY 0.14927 0.04969 -0.02943 -0.08385 -0.02318 80 4ZZ 0.01778 -0.41955 -0.01428 0.17969 0.13178 81 4XY -0.18669 0.03318 0.05226 0.20019 0.12556 82 4XZ 0.06132 -0.13781 -0.00233 0.07051 0.20580 83 4YZ -0.14085 0.22346 0.02163 0.08811 0.13709 84 10 H 1S -0.10186 0.37403 0.02649 -0.08572 -0.10787 85 2S -0.05693 0.02292 0.07088 0.02103 -0.06799 86 11 H 1S 0.19754 -0.17368 -0.04732 -0.07809 -0.16893 87 2S 0.10652 -0.03903 -0.07080 0.08033 0.06079 88 12 C 1S 0.02576 -0.00248 -0.00949 0.00221 0.01359 89 2S -0.10159 -0.21518 0.03986 0.12356 0.18869 90 2PX 0.10575 0.03938 -0.05084 -0.03487 -0.01048 91 2PY -0.00217 -0.03616 -0.00762 0.05647 0.04307 92 2PZ -0.06888 -0.00641 0.00063 0.01079 -0.02853 93 3S -0.57596 0.20732 0.11381 -0.10534 -0.80681 94 3PX -0.00795 -0.03075 0.04932 -0.02953 -0.04807 95 3PY 0.00891 0.06474 0.03855 -0.18965 -0.28781 96 3PZ -0.39594 0.35344 0.15445 0.05376 0.04759 97 4XX -0.08671 0.38171 0.00211 0.06884 0.07188 98 4YY 0.14968 0.04974 -0.02954 0.08397 0.02326 99 4ZZ 0.01793 -0.42025 -0.01472 -0.18035 -0.13195 100 4XY 0.18602 -0.03216 -0.05148 0.19979 0.12537 101 4XZ 0.06067 -0.13669 -0.00242 -0.06985 -0.20494 102 4YZ 0.14092 -0.22316 -0.02151 0.08752 0.13791 103 13 H 1S 0.19739 -0.17339 -0.04704 0.07757 0.16921 104 2S 0.10645 -0.03929 -0.07072 -0.08017 -0.06045 105 14 H 1S -0.10191 0.37443 0.02661 0.08635 0.10700 106 2S -0.05679 0.02384 0.07044 -0.02104 0.06791 107 15 C 1S -0.00749 -0.00346 0.01160 -0.00002 0.00000 108 2S -0.04826 -0.28184 0.48241 -0.00033 0.00037 109 2PX -0.02538 -0.07682 0.07814 -0.00005 0.00013 110 2PY 0.00000 0.00010 -0.00004 -0.05719 0.01056 111 2PZ 0.00716 0.03051 -0.05319 0.00001 0.00000 112 3S 0.21768 0.50190 -0.63143 0.00044 -0.00077 113 3PX 0.57761 0.77455 -0.44556 0.00032 -0.00105 114 3PY -0.00025 -0.00021 -0.00012 0.08344 0.01239 115 3PZ 0.66299 0.46136 0.47088 -0.00027 -0.00071 116 4XX -0.22459 -0.19236 0.20052 -0.00029 -0.00019 117 4YY -0.02404 0.11712 -0.30158 0.00028 -0.00029 118 4ZZ 0.26203 0.12063 0.08914 0.00002 0.00039 119 4XY -0.00017 0.00001 -0.00011 -0.06420 0.26326 120 4XZ 0.14676 -0.07490 0.62935 -0.00046 -0.00003 121 4YZ -0.00011 0.00030 -0.00011 -0.18894 0.31077 122 16 C 1S 0.01667 0.00294 -0.03116 -0.01136 -0.02912 123 2S 0.25323 -0.01322 -0.58069 -0.24575 -0.73058 124 2PX 0.08386 -0.00357 -0.00630 -0.19955 0.01081 125 2PY -0.01761 -0.02465 -0.23570 0.01235 0.00190 126 2PZ -0.01553 -0.01801 -0.09625 0.02560 -0.12574 127 3S -0.67869 -0.13222 0.64297 0.82177 2.30097 128 3PX -0.24798 0.02303 -0.30610 0.60739 -0.13491 129 3PY 0.15412 0.13001 0.47777 -0.37057 0.65428 130 3PZ -0.13736 0.10617 0.40301 0.14516 0.77853 131 4XX -0.11862 -0.06995 0.12955 -0.02851 0.23162 132 4YY 0.05711 -0.02730 0.22383 0.00740 -0.02928 133 4ZZ 0.01718 0.11030 -0.37265 0.11204 -0.13268 134 4XY 0.01716 0.00791 0.03209 -0.12941 0.07835 135 4XZ -0.23281 0.06084 -0.07751 0.35586 -0.04368 136 4YZ 0.03927 -0.01591 0.05266 -0.13038 0.13751 137 17 C 1S 0.01664 0.00291 -0.03114 0.01144 0.02911 138 2S 0.25274 -0.01304 -0.57967 0.24710 0.73119 139 2PX 0.08380 -0.00382 -0.00604 0.19960 -0.01063 140 2PY 0.01760 0.02457 0.23570 0.01198 0.00151 141 2PZ -0.01569 -0.01783 -0.09590 -0.02547 0.12587 142 3S -0.67795 -0.13087 0.64035 -0.82367 -2.30069 143 3PX -0.24827 0.02358 -0.30591 -0.60701 0.13478 144 3PY -0.15356 -0.13003 -0.47806 -0.36967 0.65597 145 3PZ -0.13656 0.10687 0.40128 -0.14653 -0.77853 146 4XX -0.11856 -0.07045 0.12935 0.02790 -0.23206 147 4YY 0.05712 -0.02722 0.22394 -0.00749 0.02906 148 4ZZ 0.01712 0.11084 -0.37276 -0.11141 0.13317 149 4XY -0.01699 -0.00769 -0.03208 -0.12913 0.07850 150 4XZ -0.23291 0.06184 -0.07803 -0.35632 0.04332 151 4YZ -0.03925 0.01606 -0.05223 -0.13043 0.13762 152 18 H 1S -0.45776 -0.28972 -0.21992 0.00004 0.00025 153 2S -0.18414 -0.22754 0.00027 0.00003 0.00039 154 19 H 1S -0.01152 0.03049 0.04116 -0.08198 -0.04577 155 2S 0.16492 0.11114 0.19273 -0.21537 0.17361 156 20 H 1S -0.01162 0.03058 0.04124 0.08156 0.04538 157 2S 0.16516 0.11101 0.19242 0.21508 -0.17395 158 21 H 1S 0.21987 0.27945 -0.30638 0.00028 -0.00012 159 2S 0.28182 0.26288 0.09256 -0.00007 -0.00045 160 22 O 1S -0.00359 0.00387 -0.00877 -0.00857 0.01349 161 2S -0.04962 0.04696 0.24270 0.29945 0.03101 162 2PX -0.03492 0.07000 -0.06823 0.14762 -0.07010 163 2PY 0.01812 -0.01867 0.13374 0.07882 -0.04115 164 2PZ 0.09025 0.04341 0.06240 -0.04412 0.01331 165 3S 0.14010 -0.24001 -0.35226 -0.39303 -0.57983 166 3PX 0.04513 -0.14017 -0.12509 -0.33730 -0.08115 167 3PY -0.04480 -0.08570 -0.17913 -0.07174 -0.04954 168 3PZ -0.26207 -0.25557 0.05425 0.03175 0.11026 169 4XX 0.10538 0.06288 0.25659 -0.03257 -0.04953 170 4YY 0.00549 0.06040 -0.00013 0.08900 0.06136 171 4ZZ -0.15740 -0.09857 -0.22774 0.01000 0.04017 172 4XY -0.10817 -0.15270 -0.04595 -0.03839 0.20179 173 4XZ 0.00840 -0.04077 0.10721 0.12167 -0.17776 174 4YZ -0.15723 -0.12215 -0.07259 -0.07699 0.18657 175 23 O 1S -0.00358 0.00384 -0.00877 0.00857 -0.01351 176 2S -0.04963 0.04763 0.24214 -0.29994 -0.03124 177 2PX -0.03503 0.07027 -0.06834 -0.14756 0.06999 178 2PY -0.01817 0.01828 -0.13373 0.07899 -0.04111 179 2PZ 0.09022 0.04324 0.06239 0.04413 -0.01348 180 3S 0.13958 -0.24090 -0.35067 0.39414 0.58075 181 3PX 0.04503 -0.14070 -0.12451 0.33768 0.08144 182 3PY 0.04493 0.08632 0.17891 -0.07214 -0.04997 183 3PZ -0.26184 -0.25537 0.05407 -0.03197 -0.10961 184 4XX 0.10541 0.06280 0.25657 0.03185 0.04854 185 4YY 0.00538 0.06034 -0.00048 -0.08896 -0.06171 186 4ZZ -0.15727 -0.09821 -0.22756 -0.00946 -0.03899 187 4XY 0.10809 0.15305 0.04611 -0.03857 0.20108 188 4XZ 0.00849 -0.04016 0.10713 -0.12197 0.17766 189 4YZ 0.15734 0.12256 0.07284 -0.07715 0.18632 151 152 153 154 155 V V V V V Eigenvalues -- 2.24160 2.24888 2.28816 2.29746 2.31931 1 1 C 1S 0.00857 -0.02935 0.00086 0.00181 -0.01531 2 2S 0.29438 -0.26981 0.03906 0.31671 -0.28422 3 2PX -0.01400 -0.02902 0.01887 0.05427 0.05185 4 2PY 0.11366 0.03320 0.00010 0.04004 -0.14913 5 2PZ -0.03823 0.01143 -0.03981 -0.11053 0.05502 6 3S -0.66630 2.16580 -0.61180 -0.23696 0.34658 7 3PX 0.08576 0.53410 -0.56620 0.12059 0.16337 8 3PY 0.05721 0.94805 -0.06006 -0.10944 0.13345 9 3PZ 0.17124 -0.97455 0.22017 0.25392 -0.20672 10 4XX 0.22354 -0.00925 -0.17261 0.21787 -0.02830 11 4YY -0.22606 0.05494 -0.00908 -0.07504 0.23828 12 4ZZ 0.00093 -0.03100 0.18625 -0.18748 -0.25019 13 4XY -0.07086 0.01010 -0.10054 -0.12129 -0.17840 14 4XZ 0.05666 -0.02786 0.39325 -0.23899 -0.25922 15 4YZ 0.06386 0.00072 -0.09836 0.03978 0.03264 16 2 C 1S 0.00890 0.02927 -0.00082 0.00183 -0.01550 17 2S 0.29747 0.26749 -0.03734 0.31636 -0.28923 18 2PX -0.01360 0.02917 -0.01852 0.05432 0.05138 19 2PY -0.11295 0.03410 -0.00010 -0.03994 0.14832 20 2PZ -0.03867 -0.01119 0.03936 -0.11046 0.05646 21 3S -0.69065 -2.15867 0.60891 -0.24140 0.36772 22 3PX 0.07985 -0.53449 0.56688 0.11647 0.16519 23 3PY -0.04764 0.94905 -0.05969 0.11047 -0.14074 24 3PZ 0.18348 0.97299 -0.21772 0.25503 -0.21936 25 4XX 0.22454 0.00713 0.17423 0.21669 -0.03061 26 4YY -0.22672 -0.05316 0.00919 -0.07558 0.23832 27 4ZZ 0.00066 0.03141 -0.18832 -0.18580 -0.24757 28 4XY 0.07038 0.00911 -0.09947 0.12190 0.18153 29 4XZ 0.05689 0.02729 -0.39527 -0.23631 -0.25784 30 4YZ -0.06349 0.00152 -0.09829 -0.03926 -0.03281 31 3 C 1S -0.01730 -0.00613 0.01539 0.00796 0.00237 32 2S -0.33827 -0.29023 0.03500 -0.16204 -0.02342 33 2PX -0.00030 -0.06419 -0.01906 -0.00212 0.01719 34 2PY 0.04033 0.08930 0.01558 0.03100 -0.01157 35 2PZ 0.02058 0.11710 0.03088 0.01224 -0.05616 36 3S 0.95475 1.22099 -0.77785 0.18108 -0.19710 37 3PX -0.39104 0.41796 -0.39868 -0.34407 -0.17369 38 3PY -0.10927 -0.93302 0.54400 0.11526 0.10059 39 3PZ 0.02518 0.05719 -0.36584 -0.05896 -0.06893 40 4XX -0.21066 0.12815 -0.16099 0.02845 0.40715 41 4YY 0.17501 -0.07161 0.13426 0.26186 -0.07917 42 4ZZ 0.06455 -0.01351 0.02433 -0.24405 -0.32481 43 4XY 0.13834 -0.14952 0.24986 0.23699 0.30602 44 4XZ -0.01605 0.00799 -0.15692 -0.10779 -0.15569 45 4YZ 0.16716 -0.12904 0.07802 0.11544 -0.10881 46 4 C 1S -0.01710 0.00631 -0.01539 0.00810 0.00226 47 2S -0.33412 0.29387 -0.03651 -0.16153 -0.02534 48 2PX 0.00048 0.06418 0.01901 -0.00225 0.01669 49 2PY -0.03950 0.08972 0.01546 -0.03096 0.01190 50 2PZ 0.01891 -0.11710 -0.03064 0.01239 -0.05466 51 3S 0.93692 -1.23111 0.78131 0.17583 -0.18070 52 3PX -0.39374 -0.41450 0.39643 -0.34695 -0.17419 53 3PY 0.09911 -0.93505 0.54493 -0.11934 -0.09381 54 3PZ 0.02544 -0.05843 0.36622 -0.06182 -0.07097 55 4XX -0.21242 -0.12666 0.16249 0.02718 0.40996 56 4YY 0.17543 0.07016 -0.13326 0.26329 -0.07855 57 4ZZ 0.06531 0.01306 -0.02641 -0.24406 -0.32738 58 4XY -0.13905 -0.14781 0.24779 -0.23831 -0.30704 59 4XZ -0.01698 -0.00761 0.15567 -0.10887 -0.15467 60 4YZ -0.16792 -0.12752 0.07772 -0.11661 0.10747 61 5 H 1S 0.13679 0.07938 0.04479 0.02020 0.03001 62 2S 0.02428 0.34659 -0.13282 -0.09075 0.06958 63 6 H 1S 0.13568 -0.08104 -0.04457 0.02048 0.03140 64 2S 0.02033 -0.34680 0.13204 -0.09178 0.07247 65 7 H 1S -0.15900 0.09271 -0.08857 -0.15069 0.08061 66 2S -0.06734 0.27412 -0.13021 -0.08780 -0.06826 67 8 H 1S -0.15931 -0.09146 0.08814 -0.15148 0.08047 68 2S -0.06995 -0.27381 0.13008 -0.08881 -0.06736 69 9 C 1S -0.00392 0.00809 -0.03090 -0.00963 -0.00574 70 2S 0.03254 -0.11517 -0.09178 -0.03292 0.15132 71 2PX -0.01671 0.09393 -0.02967 -0.01565 0.00001 72 2PY 0.00339 0.00118 -0.06477 -0.00227 -0.08197 73 2PZ -0.01234 -0.03864 0.03581 -0.01788 0.01962 74 3S -0.03584 -0.59815 1.10841 0.20775 -0.00450 75 3PX 0.01941 -0.10638 -0.09977 -0.12533 -0.06505 76 3PY 0.03669 0.01442 -0.42724 0.03352 0.06481 77 3PZ 0.01945 -0.21402 0.39773 0.09397 -0.08886 78 4XX -0.30971 0.18411 -0.14205 -0.17979 0.20935 79 4YY -0.00288 -0.04502 0.16571 -0.06680 -0.19323 80 4ZZ 0.29127 -0.11338 -0.06742 0.23634 -0.05535 81 4XY -0.08804 -0.09274 0.19781 -0.10067 0.03946 82 4XZ -0.11175 -0.07312 -0.12588 -0.15395 0.03650 83 4YZ 0.02453 -0.10894 0.35668 -0.05726 -0.10676 84 10 H 1S -0.13856 0.04020 0.14861 -0.15607 -0.03076 85 2S 0.06698 -0.01790 0.02767 0.06809 -0.04721 86 11 H 1S 0.15941 0.06346 -0.09585 0.14203 -0.05974 87 2S -0.03868 0.07998 0.01241 -0.01337 0.09855 88 12 C 1S -0.00395 -0.00806 0.03088 -0.00984 -0.00562 89 2S 0.03406 0.11469 0.09171 -0.03368 0.15278 90 2PX -0.01781 -0.09391 0.02985 -0.01589 0.00025 91 2PY -0.00337 0.00101 -0.06441 0.00268 0.08219 92 2PZ -0.01199 0.03881 -0.03613 -0.01774 0.01937 93 3S -0.03044 0.59904 -1.10821 0.21579 -0.01429 94 3PX 0.02086 0.10610 0.09973 -0.12529 -0.06243 95 3PY -0.03801 0.01518 -0.42784 -0.03106 -0.06575 96 3PZ 0.02146 0.21466 -0.39714 0.09592 -0.08970 97 4XX -0.31151 -0.18074 0.14095 -0.18150 0.21007 98 4YY -0.00245 0.04504 -0.16570 -0.06546 -0.19278 99 4ZZ 0.29239 0.11018 0.06853 0.23641 -0.05681 100 4XY 0.08739 -0.09382 0.19861 0.09979 -0.03841 101 4XZ -0.11200 0.07393 0.12468 -0.15523 0.03703 102 4YZ -0.02473 -0.10934 0.35813 0.05516 0.10667 103 13 H 1S 0.15901 -0.06545 0.09687 0.14169 -0.05946 104 2S -0.04013 -0.07975 -0.01236 -0.01387 0.09898 105 14 H 1S -0.13919 -0.03807 -0.14969 -0.15572 -0.02942 106 2S 0.06694 0.01728 -0.02720 0.06808 -0.04696 107 15 C 1S -0.00995 0.00006 0.00003 0.00868 -0.00425 108 2S -0.39419 0.00213 -0.00018 -0.01737 -0.12070 109 2PX -0.09467 0.00048 -0.00034 -0.08614 -0.02758 110 2PY -0.00001 0.00946 -0.01719 0.00007 0.00012 111 2PZ 0.01443 -0.00009 0.00010 0.02660 0.00000 112 3S 0.68473 -0.00366 -0.00091 -0.24805 0.15329 113 3PX 0.77224 -0.00398 0.00066 0.15694 0.19532 114 3PY 0.00037 0.05187 0.08877 -0.00041 -0.00037 115 3PZ 0.18463 -0.00074 0.00114 0.30719 0.06649 116 4XX 0.14468 -0.00082 -0.00073 -0.24405 0.24414 117 4YY 0.16599 -0.00113 -0.00021 -0.08260 0.06491 118 4ZZ -0.25705 0.00166 0.00107 0.36064 -0.28835 119 4XY 0.00241 0.40674 0.06436 -0.00031 0.00071 120 4XZ -0.21562 0.00134 0.00058 0.17757 -0.03510 121 4YZ 0.00223 0.38378 -0.04214 -0.00002 0.00135 122 16 C 1S 0.02619 0.02511 0.00758 0.00424 0.01115 123 2S 0.35475 0.46965 0.48982 -0.24934 0.23481 124 2PX -0.01363 -0.08232 -0.08802 0.02948 0.03123 125 2PY 0.09506 -0.08844 -0.00552 -0.09522 0.07710 126 2PZ 0.01191 0.15599 0.13583 -0.05171 0.00518 127 3S -0.70563 -2.17248 -1.67058 0.06851 -0.33494 128 3PX 0.03330 0.96802 0.62612 -0.10189 0.06930 129 3PY -0.00387 -1.27509 -1.07545 0.18038 -0.11107 130 3PZ -0.33333 -1.12934 -0.72587 0.19871 -0.25252 131 4XX 0.14895 -0.04631 -0.19766 -0.26687 0.07445 132 4YY -0.10754 -0.06722 0.01309 0.16571 -0.05000 133 4ZZ -0.03338 0.08038 0.09624 0.15778 -0.05957 134 4XY 0.07506 0.07287 -0.02858 0.01143 0.00426 135 4XZ 0.11342 0.27452 0.12290 -0.11732 0.05559 136 4YZ 0.11963 0.24871 0.00387 -0.07338 0.10204 137 17 C 1S 0.02606 -0.02540 -0.00753 0.00430 0.01104 138 2S 0.35243 -0.47367 -0.49110 -0.24551 0.23405 139 2PX -0.01251 0.08246 0.08820 0.02874 0.03091 140 2PY -0.09583 -0.08714 -0.00496 0.09539 -0.07734 141 2PZ 0.01056 -0.15621 -0.13622 -0.05058 0.00527 142 3S -0.69233 2.17981 1.67068 0.05534 -0.32943 143 3PX 0.02247 -0.96830 -0.62635 -0.09701 0.07134 144 3PY -0.00734 -1.27646 -1.07643 -0.17215 0.11209 145 3PZ -0.32465 1.13252 0.72603 0.19300 -0.25067 146 4XX 0.14895 0.04456 0.19572 -0.26849 0.07393 147 4YY -0.10683 0.06826 -0.01196 0.16565 -0.04960 148 4ZZ -0.03413 -0.07974 -0.09509 0.15874 -0.05944 149 4XY -0.07442 0.07377 -0.02842 -0.01133 -0.00400 150 4XZ 0.10988 -0.27569 -0.12380 -0.11641 0.05686 151 4YZ -0.11708 0.25009 0.00419 0.07329 -0.10143 152 18 H 1S -0.00536 -0.00008 -0.00098 -0.30750 0.12733 153 2S -0.22176 0.00112 0.00012 0.06122 -0.13108 154 19 H 1S 0.04232 -0.23938 -0.13423 -0.00733 -0.04202 155 2S -0.05260 -0.50980 -0.34955 0.08939 -0.06599 156 20 H 1S 0.04496 0.23910 0.13380 -0.00843 -0.04221 157 2S -0.04767 0.51057 0.34993 0.08673 -0.06662 158 21 H 1S 0.12902 -0.00067 0.00035 0.10255 -0.05970 159 2S 0.24230 -0.00119 0.00057 0.14119 0.10457 160 22 O 1S 0.00885 -0.02277 -0.01856 -0.01018 -0.00585 161 2S -0.10987 -0.02301 0.04556 0.05608 -0.08528 162 2PX 0.02633 0.07508 0.08299 0.02106 0.02114 163 2PY -0.05550 0.03712 0.05777 0.01109 -0.02666 164 2PZ 0.00316 -0.10353 -0.04123 0.03896 -0.00046 165 3S 0.09602 0.86223 0.50633 -0.03416 0.27830 166 3PX 0.10107 0.21841 0.00738 -0.15983 0.07579 167 3PY -0.01409 0.18777 0.08549 0.04215 0.08644 168 3PZ -0.15838 0.13032 0.01174 -0.11032 -0.06649 169 4XX 0.33762 -0.21250 -0.11425 -0.26301 0.16531 170 4YY 0.00522 -0.02435 -0.01063 0.06465 -0.01490 171 4ZZ -0.32095 0.16973 0.06629 0.15596 -0.20141 172 4XY -0.14664 0.22492 -0.03953 0.05152 -0.06806 173 4XZ 0.10596 0.19812 0.17398 -0.18740 0.03901 174 4YZ -0.05574 0.23395 -0.03437 -0.01530 -0.10057 175 23 O 1S 0.00907 0.02268 0.01847 -0.01032 -0.00593 176 2S -0.11039 0.02435 -0.04545 0.05644 -0.08343 177 2PX 0.02541 -0.07534 -0.08279 0.02170 0.02204 178 2PY 0.05596 0.03639 0.05774 -0.01153 0.02631 179 2PZ 0.00425 0.10359 0.04144 0.03864 -0.00018 180 3S 0.08975 -0.86359 -0.50571 -0.03030 0.27565 181 3PX 0.09990 -0.21970 -0.00841 -0.15979 0.07315 182 3PY 0.01580 0.18787 0.08478 -0.04277 -0.08605 183 3PZ -0.15990 -0.12866 -0.01232 -0.11027 -0.06739 184 4XX 0.33997 0.20885 0.11251 -0.26401 0.16532 185 4YY 0.00500 0.02408 0.01107 0.06459 -0.01428 186 4ZZ -0.32268 -0.16601 -0.06544 0.15658 -0.20209 187 4XY 0.14928 0.22357 -0.03972 -0.05112 0.06893 188 4XZ 0.10436 -0.19919 -0.17518 -0.18600 0.03865 189 4YZ 0.05862 0.23346 -0.03408 0.01555 0.10210 156 157 158 159 160 V V V V V Eigenvalues -- 2.32807 2.36712 2.40700 2.41056 2.44796 1 1 C 1S -0.02214 0.00227 -0.00597 -0.01940 -0.01232 2 2S -0.53121 0.16972 0.00827 -0.17814 0.02682 3 2PX -0.05513 0.00959 -0.01691 -0.02311 0.03146 4 2PY 0.05323 -0.05523 -0.01714 0.12494 0.05021 5 2PZ 0.08154 -0.12242 0.01264 0.12043 -0.01861 6 3S 3.08576 0.04756 0.05032 0.24624 0.01679 7 3PX 0.43256 0.01238 0.12597 0.10058 -0.17015 8 3PY 1.04736 0.19217 0.07786 0.33222 -0.14701 9 3PZ -1.68030 0.18590 -0.11907 -0.17844 0.18734 10 4XX -0.13839 0.10664 -0.03070 -0.24718 -0.08022 11 4YY 0.03071 0.06316 -0.02728 0.15690 0.08606 12 4ZZ 0.19059 -0.12054 0.03187 0.08664 -0.03102 13 4XY -0.48467 -0.12122 -0.02551 0.36922 0.04078 14 4XZ 0.07924 -0.13398 -0.09405 0.06330 -0.11018 15 4YZ -0.10232 -0.28009 -0.03782 0.28483 0.01328 16 2 C 1S 0.02199 -0.00224 -0.00632 0.01931 0.01230 17 2S 0.52917 -0.16991 0.00505 0.17726 -0.02710 18 2PX 0.05574 -0.00981 -0.01733 0.02277 -0.03147 19 2PY 0.05440 -0.05532 0.01492 0.12579 0.05020 20 2PZ -0.08137 0.12247 0.01486 -0.11984 0.01869 21 3S -3.08114 -0.04811 0.05371 -0.24661 -0.01598 22 3PX -0.43087 -0.01249 0.12741 -0.09790 0.17030 23 3PY 1.04679 0.19187 -0.08415 0.32936 -0.14701 24 3PZ 1.67844 -0.18603 -0.12151 0.17635 -0.18789 25 4XX 0.13765 -0.10682 -0.03502 0.24697 0.08019 26 4YY -0.02873 -0.06314 -0.02455 -0.15643 -0.08622 27 4ZZ -0.19216 0.12082 0.03334 -0.08742 0.03127 28 4XY -0.48337 -0.12155 0.01917 0.36999 0.04065 29 4XZ -0.08167 0.13481 -0.09306 -0.06466 0.11001 30 4YZ -0.10243 -0.28030 0.03297 0.28530 0.01329 31 3 C 1S -0.03391 -0.01578 0.00649 0.04259 -0.01515 32 2S -0.46819 -0.19493 0.01617 0.30415 -0.01209 33 2PX -0.00563 0.06696 -0.01930 -0.18589 -0.02691 34 2PY 0.00889 0.04271 -0.00401 -0.02307 -0.01761 35 2PZ 0.12625 -0.05231 -0.00291 0.18579 0.01643 36 3S 2.88192 0.06554 -0.23129 -1.58072 0.01498 37 3PX 0.18248 -0.13174 -0.18823 -0.50584 -0.23283 38 3PY -1.44256 -0.19648 0.19066 0.70006 0.25522 39 3PZ -0.09990 0.05509 -0.00027 0.06529 -0.05185 40 4XX 0.35620 0.04157 0.09908 0.22162 -0.01390 41 4YY -0.06195 -0.27532 -0.14238 -0.00414 -0.04538 42 4ZZ -0.19602 0.19847 0.03498 -0.19193 0.02362 43 4XY 0.03799 0.16930 0.13280 0.22428 -0.00158 44 4XZ 0.05468 0.09449 0.03675 0.14783 0.05063 45 4YZ 0.02837 -0.21355 0.01995 -0.01064 -0.03998 46 4 C 1S 0.03400 0.01572 0.00726 -0.04260 0.01518 47 2S 0.46891 0.19517 0.02252 -0.30350 0.01197 48 2PX 0.00578 -0.06682 -0.02241 0.18581 0.02688 49 2PY 0.00899 0.04280 0.00458 -0.02270 -0.01766 50 2PZ -0.12678 0.05217 0.00023 -0.18591 -0.01640 51 3S -2.88689 -0.06466 -0.26081 1.57850 -0.01575 52 3PX -0.18435 0.13207 -0.19619 0.50287 0.23250 53 3PY -1.44454 -0.19610 -0.20369 0.69726 0.25453 54 3PZ 0.09860 -0.05490 0.00007 -0.06399 0.05158 55 4XX -0.35297 -0.04278 0.10262 -0.21897 0.01388 56 4YY 0.06127 0.27563 -0.14226 0.00204 0.04518 57 4ZZ 0.19329 -0.19775 0.03153 0.19108 -0.02330 58 4XY 0.03564 0.17052 -0.13622 0.22234 -0.00176 59 4XZ -0.05565 -0.09425 0.03918 -0.14826 -0.05048 60 4YZ 0.02909 -0.21344 -0.01989 -0.00992 -0.04006 61 5 H 1S 0.15276 -0.10641 -0.01294 0.06356 -0.10483 62 2S 0.42758 0.05568 0.07964 0.13524 -0.09615 63 6 H 1S -0.15289 0.10671 -0.01190 -0.06304 0.10469 64 2S -0.42717 -0.05558 0.08195 -0.13357 0.09634 65 7 H 1S 0.07730 0.17523 0.07531 0.02769 -0.06061 66 2S 0.25315 -0.00212 -0.09179 -0.13964 -0.05404 67 8 H 1S -0.07661 -0.17553 0.07567 -0.02681 0.06073 68 2S -0.25385 0.00232 -0.09430 0.13842 0.05376 69 9 C 1S 0.03345 -0.02656 -0.01132 -0.07382 -0.02402 70 2S 0.30549 0.00233 -0.00349 -0.46042 -0.18158 71 2PX 0.06305 0.00134 -0.01190 -0.06102 0.02359 72 2PY -0.00075 -0.06753 -0.00715 -0.12121 -0.02443 73 2PZ -0.04931 0.03914 0.02336 0.02301 0.01949 74 3S -2.20283 0.44079 0.22821 2.83530 0.90550 75 3PX 0.51838 -0.29052 -0.14145 -0.61745 -0.32692 76 3PY 0.34103 -0.36323 0.03511 -0.67892 -0.37904 77 3PZ -0.29363 0.20065 0.04667 0.92380 0.00497 78 4XX 0.19368 0.07807 0.03852 0.12053 -0.02504 79 4YY -0.03428 0.16870 -0.08205 0.27607 0.07783 80 4ZZ -0.19582 -0.29599 0.01371 -0.41932 -0.05510 81 4XY -0.11114 0.48167 0.00060 -0.12146 0.08721 82 4XZ 0.10213 -0.15965 -0.08502 -0.35484 -0.02674 83 4YZ -0.18260 -0.04456 -0.01578 0.05304 0.00561 84 10 H 1S 0.16003 0.15567 -0.02876 0.15449 -0.05207 85 2S 0.04541 0.04032 0.00628 0.06395 0.00314 86 11 H 1S 0.04188 -0.10682 0.01322 -0.09783 -0.01712 87 2S 0.04537 0.18492 0.03045 -0.04912 0.10856 88 12 C 1S -0.03354 0.02658 -0.01251 0.07367 0.02400 89 2S -0.30469 -0.00204 -0.01140 0.46061 0.18170 90 2PX -0.06327 -0.00116 -0.01301 0.06108 -0.02364 91 2PY -0.00037 -0.06754 0.00904 -0.12093 -0.02441 92 2PZ 0.04956 -0.03898 0.02376 -0.02257 -0.01947 93 3S 2.20431 -0.44138 0.27624 -2.83209 -0.90519 94 3PX -0.51965 0.29181 -0.15107 0.61657 0.32700 95 3PY 0.34053 -0.36341 -0.02390 -0.67984 -0.37891 96 3PZ 0.29310 -0.20013 0.06257 -0.92257 -0.00399 97 4XX -0.19118 -0.07855 0.04157 -0.11962 0.02486 98 4YY 0.03264 -0.16797 -0.07774 -0.27741 -0.07791 99 4ZZ 0.19464 0.29567 0.00617 0.41931 0.05527 100 4XY -0.11184 0.48134 0.00097 -0.12144 0.08746 101 4XZ -0.10236 0.15970 -0.09050 0.35389 0.02643 102 4YZ -0.18218 -0.04461 0.01431 0.05459 0.00568 103 13 H 1S -0.04283 0.10584 0.01078 0.09753 0.01717 104 2S -0.04464 -0.18489 0.02941 0.04984 -0.10861 105 14 H 1S -0.15962 -0.15486 -0.02565 -0.15490 0.05213 106 2S -0.04591 -0.04060 0.00709 -0.06399 -0.00291 107 15 C 1S 0.00000 -0.00002 0.00019 -0.00001 -0.00001 108 2S 0.00004 -0.00001 -0.06584 -0.00081 0.00013 109 2PX 0.00002 0.00011 0.00558 0.00001 0.00005 110 2PY -0.02575 0.00217 -0.00025 0.02893 0.07766 111 2PZ -0.00003 -0.00005 0.02307 0.00021 -0.00002 112 3S -0.00032 0.00059 0.15654 0.00172 0.00003 113 3PX -0.00010 0.00008 0.08338 0.00107 -0.00007 114 3PY 0.08861 0.00610 0.00012 -0.00244 0.06635 115 3PZ 0.00012 -0.00037 -0.10293 -0.00096 0.00002 116 4XX 0.00100 -0.00019 -0.64934 -0.00552 0.00007 117 4YY 0.00028 0.00001 -0.00442 0.00013 0.00002 118 4ZZ -0.00129 0.00016 0.67043 0.00559 -0.00013 119 4XY -0.14317 0.06464 0.00010 0.00582 0.01056 120 4XZ -0.00001 -0.00027 -0.20030 -0.00186 -0.00001 121 4YZ -0.26063 0.07584 0.00016 -0.04335 -0.06972 122 16 C 1S -0.01742 -0.01719 0.00509 0.00187 0.02236 123 2S -0.14229 -0.44081 0.06259 -0.22790 -0.35361 124 2PX -0.01151 0.01059 0.00481 0.01459 0.06225 125 2PY 0.02796 0.04032 -0.00835 0.02397 -0.15984 126 2PZ 0.01180 -0.08130 -0.00150 -0.07641 -0.05020 127 3S 0.96282 1.61331 -0.16595 0.42664 -0.73797 128 3PX 0.15328 -0.16405 -0.17009 -0.03998 0.87754 129 3PY 0.04485 0.69893 0.12081 0.27078 -0.88690 130 3PZ 0.33930 0.49660 -0.07490 0.12648 0.01789 131 4XX -0.05714 0.13151 0.28597 0.09636 -0.28451 132 4YY 0.03889 0.02807 -0.01447 0.01130 -0.24204 133 4ZZ 0.03204 -0.07835 -0.26904 -0.05914 0.61390 134 4XY -0.00951 -0.06415 0.06513 -0.03212 0.30935 135 4XZ 0.15865 0.02648 0.08967 0.01844 -0.09901 136 4YZ -0.02537 -0.07696 0.00983 -0.05572 0.17783 137 17 C 1S 0.01745 0.01717 0.00521 -0.00177 -0.02235 138 2S 0.14312 0.44101 0.05958 0.22968 0.35403 139 2PX 0.01168 -0.01082 0.00508 -0.01452 -0.06213 140 2PY 0.02760 0.04020 0.00806 0.02378 -0.15992 141 2PZ -0.01177 0.08143 -0.00269 0.07646 0.05015 142 3S -0.96394 -1.61294 -0.16297 -0.42984 0.73747 143 3PX -0.15268 0.16404 -0.17100 0.03730 -0.87776 144 3PY 0.04556 0.69958 -0.12383 0.26958 -0.88705 145 3PZ -0.34067 -0.49627 -0.07413 -0.12815 -0.01830 146 4XX 0.05763 -0.13125 0.28774 -0.09125 0.28425 147 4YY -0.03906 -0.02826 -0.01441 -0.01180 0.24193 148 4ZZ -0.03256 0.07820 -0.27007 0.05441 -0.61360 149 4XY -0.00940 -0.06408 -0.06468 -0.03309 0.30926 150 4XZ -0.15838 -0.02651 0.08976 -0.01665 0.09899 151 4YZ -0.02611 -0.07702 -0.00886 -0.05598 0.17847 152 18 H 1S 0.00069 -0.00002 -0.34649 -0.00294 0.00006 153 2S -0.00034 0.00008 0.16756 0.00140 -0.00005 154 19 H 1S -0.01857 0.06542 0.12707 0.05453 -0.26049 155 2S -0.04970 0.13965 0.00826 0.06800 -0.17990 156 20 H 1S 0.01823 -0.06551 0.12804 -0.05247 0.26059 157 2S 0.04912 -0.13967 0.00900 -0.06810 0.17997 158 21 H 1S -0.00039 0.00010 0.36054 0.00314 -0.00005 159 2S 0.00017 -0.00017 -0.13996 -0.00112 -0.00001 160 22 O 1S -0.00835 0.00682 0.00928 0.00085 -0.00636 161 2S 0.22590 0.00449 0.00042 -0.06616 -0.22461 162 2PX 0.10360 -0.03501 -0.05263 -0.02897 0.01949 163 2PY 0.03054 -0.00528 -0.00267 0.00358 -0.07715 164 2PZ 0.02767 0.00499 -0.04033 0.01622 0.06485 165 3S -0.40443 -0.31828 -0.14800 0.05054 0.63848 166 3PX -0.33534 -0.03776 0.16077 0.05277 -0.07171 167 3PY -0.03574 -0.08071 -0.09950 -0.00945 0.36083 168 3PZ -0.07796 0.03633 0.19975 -0.02917 -0.27187 169 4XX -0.00229 0.02808 0.18963 0.06458 -0.33757 170 4YY 0.09373 0.00227 -0.03572 0.00997 0.12435 171 4ZZ -0.09443 0.00257 -0.11159 -0.07066 0.15830 172 4XY -0.07911 0.05804 0.23280 0.00316 0.01092 173 4XZ -0.06085 -0.09469 0.10397 -0.08374 -0.23420 174 4YZ -0.15054 0.07557 0.40112 0.01131 -0.28069 175 23 O 1S 0.00830 -0.00677 0.00929 -0.00069 0.00636 176 2S -0.22654 -0.00419 -0.00085 0.06608 0.22472 177 2PX -0.10350 0.03500 -0.05314 0.02815 -0.01950 178 2PY 0.03065 -0.00526 0.00265 0.00374 -0.07714 179 2PZ -0.02763 -0.00507 -0.04006 -0.01701 -0.06490 180 3S 0.40680 0.31703 -0.14639 -0.05295 -0.63871 181 3PX 0.33577 0.03781 0.16201 -0.04988 0.07170 182 3PY -0.03644 -0.08028 0.09938 -0.00795 0.36081 183 3PZ 0.07768 -0.03617 0.19928 0.03264 0.27209 184 4XX 0.00330 -0.02800 0.19108 -0.06115 0.33752 185 4YY -0.09379 -0.00245 -0.03525 -0.01057 -0.12411 186 4ZZ 0.09308 -0.00216 -0.11349 0.06851 -0.15848 187 4XY -0.07868 0.05782 -0.23279 -0.00091 0.01081 188 4XZ 0.06105 0.09500 0.10261 0.08572 0.23418 189 4YZ -0.14991 0.07537 -0.40114 0.00449 -0.28053 161 162 163 164 165 V V V V V Eigenvalues -- 2.45852 2.46221 2.51499 2.54840 2.59470 1 1 C 1S -0.00306 0.02278 -0.02888 -0.02678 0.00492 2 2S -0.18624 0.16356 -0.44656 -0.28706 -0.33175 3 2PX -0.01522 -0.01072 -0.04611 -0.01439 0.00134 4 2PY -0.01821 -0.02190 0.07621 0.09278 0.04580 5 2PZ 0.03709 -0.00210 0.17239 0.11326 0.14575 6 3S 0.45883 -0.94469 -0.24388 -0.13039 0.11071 7 3PX 0.04494 -0.07623 -0.32211 -0.24276 -0.13628 8 3PY -0.09765 0.21207 0.35539 0.38840 0.03324 9 3PZ -0.36223 0.38386 0.25905 0.30981 -0.03916 10 4XX -0.05903 0.15109 -0.19031 -0.18384 0.06843 11 4YY -0.02489 0.12897 0.12432 0.15346 0.00852 12 4ZZ 0.13815 -0.29963 0.12228 0.05080 0.02254 13 4XY -0.05277 -0.10005 -0.03321 -0.02812 0.01700 14 4XZ -0.00220 0.20135 -0.10332 -0.13933 0.06526 15 4YZ -0.09663 0.08827 -0.14083 0.00561 -0.12342 16 2 C 1S 0.00253 0.02291 0.02881 0.02668 0.00496 17 2S 0.18250 0.16969 0.44544 0.28655 -0.33080 18 2PX 0.01557 -0.01019 0.04589 0.01439 0.00136 19 2PY -0.01896 0.02144 0.07626 0.09342 -0.04572 20 2PZ -0.03698 -0.00356 -0.17209 -0.11372 0.14540 21 3S -0.43567 -0.95397 0.24661 0.13269 0.11173 22 3PX -0.04332 -0.07582 0.32329 0.24372 -0.13536 23 3PY -0.09194 -0.21346 0.35519 0.38803 -0.03291 24 3PZ 0.35321 0.39108 -0.26103 -0.31154 -0.04002 25 4XX 0.05568 0.15279 0.18998 0.18305 0.06840 26 4YY 0.02156 0.12958 -0.12458 -0.15320 0.00842 27 4ZZ -0.13095 -0.30342 -0.12153 -0.05025 0.02254 28 4XY -0.05510 0.09773 -0.03353 -0.02818 -0.01765 29 4XZ -0.00292 0.20157 0.10240 0.13887 0.06572 30 4YZ -0.09430 -0.09157 -0.14066 0.00486 0.12349 31 3 C 1S 0.00794 -0.05850 0.06463 0.03106 -0.01894 32 2S 0.04619 -0.15222 1.25712 1.00107 -0.01201 33 2PX -0.04743 0.08989 -0.05929 0.02146 0.01014 34 2PY -0.03863 -0.08046 -0.19774 -0.21246 -0.03203 35 2PZ -0.00675 -0.04977 0.02454 0.03982 0.04316 36 3S -0.04037 1.77343 -3.65561 -2.08687 0.34698 37 3PX -0.10444 0.20370 -0.14115 0.04120 0.09856 38 3PY 0.11024 -0.44349 1.88258 1.33049 -0.25446 39 3PZ 0.36239 0.10373 0.11660 -0.25935 -0.02292 40 4XX 0.07069 -0.12442 -0.07016 -0.10344 -0.01845 41 4YY -0.05534 0.39046 -0.03694 0.02832 -0.18713 42 4ZZ 0.00654 -0.29959 -0.11753 -0.15894 0.20188 43 4XY 0.17175 -0.29115 0.03328 -0.14197 0.01659 44 4XZ 0.05050 -0.32732 0.07639 0.00290 -0.18608 45 4YZ 0.02367 -0.09098 -0.02085 -0.04315 -0.04101 46 4 C 1S -0.00656 -0.05886 -0.06449 -0.03085 -0.01904 47 2S -0.04337 -0.15814 -1.25713 -1.00034 -0.01448 48 2PX 0.04518 0.09081 0.05894 -0.02157 0.01020 49 2PY -0.04060 0.07858 -0.19796 -0.21288 0.03156 50 2PZ 0.00818 -0.04906 -0.02440 -0.04031 0.04299 51 3S -0.00015 1.78416 3.65100 2.07993 0.35350 52 3PX 0.10031 0.20432 0.14034 -0.04215 0.09900 53 3PY 0.09955 0.45153 1.88031 1.32882 0.25828 54 3PZ -0.36623 0.09532 -0.11668 0.26052 -0.02254 55 4XX -0.06741 -0.12531 0.07036 0.10358 -0.01800 56 4YY 0.04588 0.39149 0.03561 -0.02808 -0.18707 57 4ZZ 0.00072 -0.29938 0.11877 0.15853 0.20185 58 4XY 0.16461 0.29446 0.03219 -0.14236 -0.01690 59 4XZ -0.04319 -0.32801 -0.07565 -0.00129 -0.18663 60 4YZ 0.02134 0.09195 -0.02099 -0.04341 0.04096 61 5 H 1S -0.05580 0.24103 -0.14233 -0.08339 -0.05035 62 2S 0.07958 -0.07034 0.04265 -0.02015 -0.01214 63 6 H 1S 0.04978 0.24286 0.14185 0.08347 -0.05025 64 2S -0.07805 -0.07201 -0.04176 0.02070 -0.01188 65 7 H 1S 0.06454 -0.34242 -0.00402 -0.11381 0.10015 66 2S -0.06227 0.13202 -0.34127 -0.31213 0.07012 67 8 H 1S -0.05651 -0.34374 0.00490 0.11409 0.10030 68 2S 0.05885 0.13436 0.34025 0.31214 0.07091 69 9 C 1S -0.03353 0.03185 -0.07342 -0.00608 0.01461 70 2S -0.09816 0.18478 -0.79835 -0.02146 0.04990 71 2PX -0.01003 0.06447 -0.05971 -0.13070 0.04260 72 2PY -0.07418 -0.04990 -0.01233 0.04649 -0.05079 73 2PZ 0.01431 -0.08487 0.04866 -0.00361 -0.02749 74 3S 0.96378 -0.89245 4.24595 1.01789 -0.31422 75 3PX -0.60725 0.47368 -0.95278 0.42516 0.17434 76 3PY -0.33741 -0.09646 -1.08744 -0.22461 0.00070 77 3PZ -0.24601 -0.27279 0.63920 0.79374 -0.08782 78 4XX -0.49782 -0.02585 -0.03691 0.30203 -0.03570 79 4YY 0.19299 0.10644 0.07079 -0.10417 -0.00183 80 4ZZ 0.25771 -0.08502 0.09187 -0.19442 0.05982 81 4XY -0.13907 0.10462 0.17599 0.11440 0.08920 82 4XZ -0.26362 0.43255 -0.08785 0.20055 0.07381 83 4YZ -0.35748 -0.04920 -0.26950 0.01652 -0.02243 84 10 H 1S -0.40675 0.04317 -0.33344 0.19912 0.00550 85 2S 0.06999 0.01238 0.04089 0.11663 -0.02101 86 11 H 1S 0.39881 -0.10467 -0.16602 -0.38429 -0.02990 87 2S 0.03415 -0.03384 -0.01262 -0.22540 -0.00427 88 12 C 1S 0.03282 0.03264 0.07332 0.00596 0.01475 89 2S 0.09338 0.18768 0.79751 0.02093 0.05100 90 2PX 0.00878 0.06509 0.05962 0.13019 0.04290 91 2PY -0.07544 0.04838 -0.01255 0.04621 0.05065 92 2PZ -0.01232 -0.08517 -0.04838 0.00403 -0.02756 93 3S -0.94391 -0.91999 -4.24302 -1.01376 -0.32173 94 3PX 0.59578 0.48816 0.95193 -0.42598 0.17466 95 3PY -0.33809 0.08754 -1.08747 -0.22628 -0.00270 96 3PZ 0.25319 -0.26618 -0.63681 -0.79325 -0.08958 97 4XX 0.49771 -0.01441 0.03623 -0.30160 -0.03604 98 4YY -0.19604 0.10236 -0.07136 0.10430 -0.00236 99 4ZZ -0.25422 -0.09155 -0.09048 0.19384 0.06058 100 4XY -0.13550 -0.10744 0.17682 0.11442 -0.08898 101 4XZ 0.25441 0.43790 0.08655 -0.20244 0.07367 102 4YZ -0.35856 0.03923 -0.26922 0.01667 0.02225 103 13 H 1S -0.39587 -0.11396 0.16675 0.38458 -0.02915 104 2S -0.03308 -0.03371 0.01279 0.22525 -0.00372 105 14 H 1S 0.40562 0.05432 0.33279 -0.19942 0.00538 106 2S -0.06990 0.01046 -0.04058 -0.11694 -0.02093 107 15 C 1S 0.00002 -0.00178 -0.00006 -0.00003 0.07924 108 2S 0.00205 -0.16503 0.00035 0.00023 -0.30885 109 2PX 0.00062 -0.04958 0.00032 0.00020 -0.37041 110 2PY -0.01933 -0.00038 -0.08634 -0.04156 -0.00023 111 2PZ -0.00023 0.01367 -0.00029 -0.00011 0.34569 112 3S -0.00246 0.21292 0.00122 0.00059 -2.09108 113 3PX -0.00299 0.24774 0.00027 0.00002 -0.83667 114 3PY -0.03112 -0.00064 -0.12329 -0.06914 -0.00032 115 3PZ 0.00002 0.00760 -0.00042 -0.00037 0.49620 116 4XX 0.00249 -0.17583 0.00018 -0.00008 0.00531 117 4YY -0.00058 0.04827 -0.00004 -0.00012 0.08301 118 4ZZ -0.00250 0.17650 -0.00028 0.00008 0.08537 119 4XY 0.10624 0.00086 -0.22065 0.02369 -0.00032 120 4XZ 0.00101 -0.07104 -0.00049 -0.00023 0.59920 121 4YZ 0.16748 0.00195 -0.07530 0.19580 0.00012 122 16 C 1S -0.01151 -0.00060 0.05247 0.03555 0.02897 123 2S 0.04604 -0.03205 0.75241 0.66370 0.03331 124 2PX -0.04924 -0.07863 -0.13374 -0.05333 0.16721 125 2PY 0.02927 0.00332 -0.13385 -0.01143 0.12886 126 2PZ 0.02210 0.00050 0.16641 0.07233 -0.05449 127 3S 0.35541 0.04613 -3.55056 -2.23719 -0.59836 128 3PX 0.10049 0.09427 0.63148 -0.45509 0.40630 129 3PY 0.37163 -0.04149 -1.49405 -0.70440 -0.22652 130 3PZ -0.03962 -0.07344 -1.68626 -0.56120 -0.44029 131 4XX -0.13837 0.08174 0.12242 -0.20517 -0.12565 132 4YY 0.04415 -0.02274 -0.17018 -0.00750 0.09062 133 4ZZ 0.04413 -0.05367 -0.08393 0.12125 0.06605 134 4XY -0.21133 0.00054 0.23782 -0.35532 0.05573 135 4XZ -0.07670 0.04218 -0.09340 -0.24795 0.33161 136 4YZ -0.23435 -0.00792 0.22284 -0.26987 -0.01825 137 17 C 1S 0.01157 -0.00062 -0.05245 -0.03560 0.02889 138 2S -0.04474 -0.03788 -0.75066 -0.66356 0.03204 139 2PX 0.05120 -0.07699 0.13421 0.05337 0.16747 140 2PY 0.02942 -0.00339 -0.13398 -0.01138 -0.12893 141 2PZ -0.02210 -0.00095 -0.16641 -0.07219 -0.05481 142 3S -0.35771 0.05779 3.54911 2.23807 -0.59306 143 3PX -0.10345 0.08972 -0.63258 0.45543 0.40618 144 3PY 0.37035 0.04240 -1.49508 -0.70452 0.22451 145 3PZ 0.04189 -0.06491 1.68572 0.56069 -0.43818 146 4XX 0.13566 0.08565 -0.12272 0.20575 -0.12551 147 4YY -0.04334 -0.02292 0.16960 0.00750 0.09076 148 4ZZ -0.04238 -0.05546 0.08423 -0.12204 0.06595 149 4XY -0.21125 -0.00503 0.23784 -0.35544 -0.05613 150 4XZ 0.07524 0.04479 0.09321 0.24781 0.33200 151 4YZ -0.23431 0.00296 0.22287 -0.26985 0.01829 152 18 H 1S 0.00192 -0.14034 0.00013 0.00001 0.09119 153 2S -0.00056 0.02930 -0.00014 0.00009 0.08916 154 19 H 1S 0.01997 -0.00659 -0.15759 0.07881 0.02119 155 2S 0.08798 -0.05371 -0.53049 -0.09017 -0.18076 156 20 H 1S -0.01982 -0.00638 0.15775 -0.07876 0.02130 157 2S -0.08624 -0.05366 0.53103 0.08984 -0.18003 158 21 H 1S -0.00171 0.12315 -0.00007 0.00002 -0.04784 159 2S -0.00043 0.04321 -0.00012 -0.00017 0.06088 160 22 O 1S -0.00192 0.00622 -0.00251 -0.00052 -0.05318 161 2S 0.05526 -0.00154 -0.06077 0.10245 -0.85915 162 2PX 0.02029 0.00703 0.00922 0.02394 0.01061 163 2PY 0.02952 -0.01648 0.01302 0.02706 -0.10169 164 2PZ 0.01461 -0.02152 0.00464 -0.01363 -0.01978 165 3S -0.02938 -0.09068 0.82701 -0.01568 2.75831 166 3PX -0.00740 0.00146 0.31685 0.07308 0.18880 167 3PY -0.11523 -0.01213 0.06329 -0.10313 1.20377 168 3PZ -0.07920 0.03643 -0.05379 -0.00160 0.03603 169 4XX -0.20574 0.02430 0.19161 -0.16218 -0.23321 170 4YY -0.04540 0.03577 -0.07606 -0.13402 0.41755 171 4ZZ 0.24435 -0.02077 -0.15441 0.28110 -0.43593 172 4XY -0.00413 0.03760 -0.04943 -0.06559 0.07622 173 4XZ -0.08799 0.06589 0.33863 -0.00609 -0.20717 174 4YZ 0.06469 0.09274 -0.06453 0.05587 0.08584 175 23 O 1S 0.00177 0.00630 0.00256 0.00055 -0.05319 176 2S -0.05504 -0.00274 0.06170 -0.10198 -0.85932 177 2PX -0.02041 0.00631 -0.00927 -0.02397 0.01054 178 2PY 0.02910 0.01720 0.01291 0.02698 0.10175 179 2PZ -0.01401 -0.02187 -0.00462 0.01367 -0.01970 180 3S 0.03120 -0.09382 -0.82983 0.01433 2.75793 181 3PX 0.00722 0.00049 -0.31664 -0.07290 0.18871 182 3PY -0.11540 0.00989 0.06449 -0.10250 -1.20390 183 3PZ 0.07789 0.03883 0.05374 0.00157 0.03521 184 4XX 0.20467 0.02933 -0.19125 0.16259 -0.23319 185 4YY 0.04451 0.03738 0.07541 0.13364 0.41786 186 4ZZ -0.24334 -0.02693 0.15493 -0.28099 -0.43622 187 4XY -0.00295 -0.03809 -0.04939 -0.06576 -0.07629 188 4XZ 0.08623 0.06680 -0.33866 0.00623 -0.20755 189 4YZ 0.06777 -0.09152 -0.06429 0.05618 -0.08521 166 167 168 169 170 V V V V V Eigenvalues -- 2.63291 2.65853 2.68553 2.69546 2.70088 1 1 C 1S 0.03542 0.09153 0.00465 -0.02775 -0.05078 2 2S 0.11406 0.31519 0.01548 0.05882 -0.06208 3 2PX -0.08414 -0.03374 0.02693 0.10023 0.01273 4 2PY 0.28072 -0.20396 -0.11819 -0.06515 0.25775 5 2PZ 0.27853 0.11098 -0.00394 -0.24042 -0.01598 6 3S -1.08633 -4.71644 -0.53633 1.11842 1.95412 7 3PX -0.13946 -0.70231 0.16069 0.14454 0.11816 8 3PY 0.01508 -1.45989 -0.51644 -0.41550 0.73411 9 3PZ 0.59045 1.69725 -0.02721 -0.50628 -0.52734 10 4XX 0.27042 0.51680 0.15084 -0.09486 -0.23116 11 4YY -0.13452 -0.47757 -0.23183 -0.20100 0.48601 12 4ZZ -0.18712 -0.06272 0.02200 0.41984 -0.26813 13 4XY 0.08614 -0.09074 -0.27847 -0.08911 -0.29930 14 4XZ 0.00725 0.33016 -0.25729 -0.32005 -0.14697 15 4YZ -0.36412 0.17764 0.24155 0.17184 -0.00177 16 2 C 1S 0.03547 -0.09156 -0.00435 -0.02797 0.05065 17 2S 0.11388 -0.31524 -0.01583 0.05821 0.06257 18 2PX -0.08421 0.03363 -0.02813 0.09984 -0.01216 19 2PY -0.28045 -0.20386 -0.11857 0.06282 0.25830 20 2PZ 0.27844 -0.11109 0.00658 -0.24039 0.01475 21 3S -1.08598 4.71700 0.52262 1.13359 -1.95008 22 3PX -0.13953 0.70207 -0.16249 0.14301 -0.11752 23 3PY -0.01468 -1.45997 -0.52178 0.40587 0.73551 24 3PZ 0.59007 -1.69803 0.03349 -0.50852 0.52574 25 4XX 0.27028 -0.51704 -0.15008 -0.09764 0.23041 26 4YY -0.13501 0.47753 0.23487 -0.19653 -0.48627 27 4ZZ -0.18630 0.06299 -0.02776 0.41889 0.26951 28 4XY -0.08733 -0.09031 -0.27938 0.08627 -0.29917 29 4XZ 0.00811 -0.33024 0.26160 -0.31680 0.14593 30 4YZ 0.36460 0.17767 0.24320 -0.16829 -0.00298 31 3 C 1S -0.05185 0.04734 -0.00866 0.00426 0.01681 32 2S 0.03337 0.51754 0.17101 -0.01585 -0.16113 33 2PX -0.01498 0.05985 -0.04550 0.16339 -0.07117 34 2PY -0.13898 -0.01879 -0.08547 0.07678 0.06886 35 2PZ 0.17572 -0.16455 0.10007 -0.28833 0.15674 36 3S 1.38320 -3.08856 0.07503 -0.43171 0.38836 37 3PX 0.01773 -0.12310 0.28210 0.59631 -0.20770 38 3PY -0.62274 1.63730 0.08982 0.12896 -0.39650 39 3PZ 0.36012 -0.49307 0.10332 -0.92051 0.24661 40 4XX -0.08054 0.19307 -0.16905 0.36134 -0.24763 41 4YY -0.39035 -0.18067 0.03370 -0.23696 0.09161 42 4ZZ 0.40228 -0.08663 0.16579 -0.19422 0.23970 43 4XY 0.08015 0.01494 -0.21449 -0.31015 0.00495 44 4XZ -0.56928 0.16846 0.11420 -0.15558 0.26341 45 4YZ -0.18078 0.21325 -0.01134 0.62534 -0.03646 46 4 C 1S -0.05189 -0.04730 0.00872 0.00439 -0.01673 47 2S 0.03214 -0.51726 -0.17085 -0.01949 0.16086 48 2PX -0.01497 -0.05985 0.04328 0.16402 0.07182 49 2PY 0.13878 -0.01882 -0.08465 -0.07824 0.06841 50 2PZ 0.17543 0.16441 -0.09635 -0.28925 -0.15787 51 3S 1.38527 3.08695 -0.07175 -0.42825 -0.39072 52 3PX 0.01731 0.12297 -0.29054 0.59241 0.20983 53 3PY 0.62348 1.63640 0.09051 -0.12471 -0.39697 54 3PZ 0.36058 0.49347 -0.09161 -0.92085 -0.24939 55 4XX -0.07936 -0.19284 0.16436 0.36322 0.24937 56 4YY -0.39057 0.18045 -0.02935 -0.23689 -0.09168 57 4ZZ 0.40153 0.08654 -0.16423 -0.19608 -0.24143 58 4XY -0.08096 0.01490 -0.21878 0.30738 0.00618 59 4XZ -0.57027 -0.16835 -0.11087 -0.15636 -0.26300 60 4YZ 0.18060 0.21316 -0.00303 -0.62532 -0.03848 61 5 H 1S -0.09741 0.21313 0.07270 -0.12831 0.03609 62 2S -0.06974 -0.54912 -0.07578 0.11355 0.11657 63 6 H 1S -0.09769 -0.21311 -0.07075 -0.12921 -0.03635 64 2S -0.06964 0.54934 0.07416 0.11516 -0.11637 65 7 H 1S 0.20988 0.06284 -0.04511 0.13674 -0.01766 66 2S 0.01889 -0.30927 0.07368 -0.07337 0.11227 67 8 H 1S 0.21008 -0.06274 0.04277 0.13728 0.01783 68 2S 0.01887 0.30901 -0.07270 -0.07358 -0.11227 69 9 C 1S 0.02364 -0.02332 -0.05041 0.03778 -0.00712 70 2S -0.05128 -0.08746 0.02148 -0.08379 0.14468 71 2PX 0.11285 -0.07835 0.00227 0.15156 -0.07196 72 2PY -0.10396 -0.01492 -0.20663 -0.05759 0.03671 73 2PZ -0.09529 0.05605 0.01651 -0.11312 0.04030 74 3S -0.38553 1.61451 1.01271 -0.72044 -0.34842 75 3PX 0.22095 -0.24515 0.00408 0.28547 0.05584 76 3PY 0.02556 -0.41267 -0.75863 -0.24480 0.50800 77 3PZ -0.10739 0.33151 -0.21275 -0.22971 0.18201 78 4XX -0.08033 0.03239 -0.36404 -0.11747 -0.03862 79 4YY -0.02756 0.05034 0.63462 0.14106 -0.07423 80 4ZZ 0.18246 -0.10438 -0.40333 0.04245 0.03802 81 4XY 0.17925 0.06887 -0.08106 0.17785 -0.27677 82 4XZ 0.12861 0.00568 0.03787 0.28874 -0.22605 83 4YZ -0.10519 -0.03974 0.12718 -0.16611 0.25665 84 10 H 1S -0.07172 -0.00810 0.07871 -0.04849 0.10658 85 2S 0.06237 -0.05622 -0.08939 -0.01801 -0.04168 86 11 H 1S -0.04146 -0.10354 0.07568 -0.00875 0.08898 87 2S -0.03375 -0.00443 -0.00880 0.00821 -0.14021 88 12 C 1S 0.02362 0.02328 0.04982 0.03852 0.00722 89 2S -0.05261 0.08726 -0.02005 -0.08297 -0.14512 90 2PX 0.11330 0.07840 -0.00449 0.15150 0.07243 91 2PY 0.10388 -0.01501 -0.20756 0.05469 0.03679 92 2PZ -0.09526 -0.05593 -0.01457 -0.11312 -0.04051 93 3S -0.38338 -1.61359 -1.00170 -0.73918 0.34653 94 3PX 0.21897 0.24513 -0.00798 0.28667 -0.05527 95 3PY -0.02453 -0.41278 -0.76189 0.23171 0.50860 96 3PZ -0.10885 -0.33074 0.21697 -0.22701 -0.18320 97 4XX -0.08107 -0.03259 0.36588 -0.11343 0.03836 98 4YY -0.02788 -0.05040 -0.63653 0.13224 0.07485 99 4ZZ 0.18395 0.10462 0.40219 0.04877 -0.03811 100 4XY -0.18005 0.06902 -0.07752 -0.17812 -0.27728 101 4XZ 0.12810 -0.00602 -0.04217 0.28748 0.22700 102 4YZ 0.10573 -0.03941 0.12565 0.16704 0.25693 103 13 H 1S -0.04101 0.10359 -0.07549 -0.00916 -0.08899 104 2S -0.03291 0.00450 0.00858 0.00795 0.14024 105 14 H 1S -0.07300 0.00785 -0.07793 -0.04925 -0.10662 106 2S 0.06208 0.05631 0.08961 -0.01721 0.04142 107 15 C 1S -0.02820 -0.00002 -0.00004 0.00509 0.00002 108 2S 0.02164 0.00003 -0.00023 0.04200 0.00006 109 2PX 0.10628 0.00008 0.00005 -0.00354 -0.00003 110 2PY 0.00004 -0.23755 0.02860 0.00066 -0.26340 111 2PZ -0.12240 -0.00017 -0.00014 0.01812 0.00000 112 3S 0.82264 0.00064 0.00114 -0.14153 -0.00057 113 3PX 0.39881 0.00044 0.00078 -0.09479 -0.00035 114 3PY 0.00003 -0.38396 0.07611 0.00116 -0.32354 115 3PZ -0.13747 -0.00021 0.00024 -0.03407 -0.00012 116 4XX 0.03504 0.00007 -0.00020 0.02744 0.00001 117 4YY -0.06655 -0.00026 0.00031 -0.03739 -0.00014 118 4ZZ 0.00603 0.00015 0.00005 -0.02049 0.00008 119 4XY 0.00009 -0.28769 0.03964 0.00084 -0.29466 120 4XZ -0.21437 -0.00025 -0.00014 0.01654 0.00001 121 4YZ 0.00008 0.31459 -0.05469 -0.00085 0.25011 122 16 C 1S -0.00737 0.02835 -0.03037 -0.00402 0.03088 123 2S -0.13392 -0.01259 0.08623 -0.01189 0.07238 124 2PX -0.09611 -0.09855 -0.06017 -0.04143 -0.01494 125 2PY -0.03290 -0.22610 0.14241 -0.01373 -0.20937 126 2PZ -0.01806 0.01266 0.03734 0.02679 0.03802 127 3S 0.31561 -0.80305 0.80577 0.14110 -1.06224 128 3PX -0.09136 -0.28596 -0.06637 -0.06512 -0.02413 129 3PY -0.00517 -0.49703 0.40267 -0.01233 -0.72538 130 3PZ 0.18367 0.11587 -0.06445 0.03482 -0.14260 131 4XX 0.01802 0.21035 -0.15774 0.02912 0.27680 132 4YY -0.00736 -0.44975 0.31143 -0.01196 -0.45829 133 4ZZ 0.02584 0.23195 -0.18618 0.00910 0.13403 134 4XY -0.06227 0.00085 0.02750 0.03076 0.00450 135 4XZ -0.13590 -0.14527 -0.10542 -0.05401 0.03548 136 4YZ 0.00011 -0.03010 0.15149 -0.01121 -0.14536 137 17 C 1S -0.00741 -0.02835 0.03042 -0.00347 -0.03091 138 2S -0.13495 0.01270 -0.08587 -0.01273 -0.07262 139 2PX -0.09616 0.09867 0.06065 -0.04051 0.01462 140 2PY 0.03298 -0.22606 0.14233 0.01656 -0.20917 141 2PZ -0.01806 -0.01281 -0.03757 0.02642 -0.03790 142 3S 0.31822 0.80299 -0.80770 0.12472 1.06333 143 3PX -0.08956 0.28583 0.06699 -0.06407 0.02418 144 3PY 0.00450 -0.49714 0.40221 0.02142 -0.72529 145 3PZ 0.18383 -0.11590 0.06438 0.03511 0.14227 146 4XX 0.01836 -0.21033 0.15737 0.03237 -0.27656 147 4YY -0.00754 0.44973 -0.31139 -0.01826 0.45847 148 4ZZ 0.02581 -0.23200 0.18614 0.01237 -0.13418 149 4XY 0.06168 0.00066 0.02793 -0.03030 0.00410 150 4XZ -0.13549 0.14520 0.10603 -0.05224 -0.03571 151 4YZ -0.00044 -0.02967 0.15101 0.01394 -0.14486 152 18 H 1S -0.05740 -0.00008 -0.00025 0.03386 0.00010 153 2S -0.07442 0.00002 -0.00019 0.03108 0.00005 154 19 H 1S -0.06597 0.04622 -0.13302 -0.00929 0.12055 155 2S 0.08307 0.01473 0.03345 -0.03080 -0.22333 156 20 H 1S -0.06616 -0.04618 0.13317 -0.00692 -0.12057 157 2S 0.08292 -0.01451 -0.03279 -0.03229 0.22301 158 21 H 1S 0.00961 0.00001 0.00015 -0.01944 -0.00002 159 2S 0.02431 0.00008 0.00018 -0.02392 -0.00009 160 22 O 1S 0.01671 0.03424 -0.00356 0.00519 0.01775 161 2S 0.31769 0.21139 0.07636 0.00149 0.19108 162 2PX 0.00731 -0.04125 0.03352 -0.01485 -0.02104 163 2PY 0.03193 -0.02005 0.00963 0.00931 -0.00170 164 2PZ 0.00067 -0.00684 -0.01966 -0.00450 0.01401 165 3S -1.01848 -0.87164 -0.11828 -0.07204 -0.54154 166 3PX -0.11605 0.07661 -0.13787 -0.05814 0.14003 167 3PY -0.40856 -0.30062 -0.02495 -0.02449 -0.24656 168 3PZ -0.01820 -0.01634 0.10327 0.08919 -0.09929 169 4XX 0.05858 0.05406 -0.03407 -0.01376 0.09894 170 4YY -0.16265 -0.14836 0.03428 0.03617 -0.15018 171 4ZZ 0.18030 0.22800 -0.01155 0.00494 0.08028 172 4XY -0.03913 0.06172 -0.05087 -0.07732 0.11416 173 4XZ 0.03343 0.15813 0.06319 0.04885 0.11924 174 4YZ -0.04118 -0.05243 0.02791 0.03205 -0.09228 175 23 O 1S 0.01671 -0.03423 0.00349 0.00529 -0.01771 176 2S 0.31742 -0.21092 -0.07608 0.00111 -0.19119 177 2PX 0.00727 0.04126 -0.03327 -0.01536 0.02098 178 2PY -0.03190 -0.02010 0.00973 -0.00912 -0.00168 179 2PZ 0.00073 0.00688 0.01976 -0.00416 -0.01404 180 3S -1.01783 0.87029 0.11857 -0.07214 0.54144 181 3PX -0.11607 -0.07662 0.13845 -0.05565 -0.14045 182 3PY 0.40837 -0.30001 -0.02492 0.02476 -0.24679 183 3PZ -0.01811 0.01587 -0.10456 0.08725 0.09968 184 4XX 0.05871 -0.05389 0.03420 -0.01296 -0.09922 185 4YY -0.16249 0.14816 -0.03485 0.03518 0.15080 186 4ZZ 0.18004 -0.22794 0.01153 0.00531 -0.08041 187 4XY 0.03903 0.06183 -0.05178 0.07605 0.11457 188 4XZ 0.03354 -0.15817 -0.06380 0.04833 -0.11865 189 4YZ 0.04103 -0.05202 0.02832 -0.03126 -0.09230 171 172 173 174 175 V V V V V Eigenvalues -- 2.73516 2.75552 2.83977 2.85337 2.86959 1 1 C 1S -0.00377 -0.04722 -0.01113 -0.00233 -0.00774 2 2S -0.06092 -0.33399 -0.07635 0.17605 0.05125 3 2PX 0.00349 0.02737 0.00419 0.03767 -0.01405 4 2PY -0.02536 -0.12710 -0.02849 -0.01479 0.00375 5 2PZ -0.01259 -0.13724 -0.01814 -0.11975 -0.02009 6 3S 0.12435 3.80782 0.53789 1.21781 0.09943 7 3PX 0.00052 0.82289 0.06807 0.34810 0.03298 8 3PY 0.00977 0.73676 0.16488 -0.06323 -0.07392 9 3PZ -0.06262 -1.92266 -0.28272 -0.62564 -0.05614 10 4XX -0.01228 -0.19179 -0.01806 -0.08900 -0.02517 11 4YY 0.01267 -0.18526 -0.04504 0.03317 -0.04331 12 4ZZ 0.02043 0.37513 0.05672 0.03416 0.02886 13 4XY -0.01933 0.18330 -0.03807 0.11857 -0.01409 14 4XZ 0.02530 -0.15648 -0.02281 -0.08007 0.00239 15 4YZ 0.02696 -0.03424 0.00741 0.00903 0.02892 16 2 C 1S -0.00377 0.04722 0.01113 0.00236 -0.00769 17 2S -0.06101 0.33439 0.07650 -0.17626 0.05087 18 2PX 0.00348 -0.02722 -0.00416 -0.03760 -0.01415 19 2PY 0.02558 -0.12738 -0.02848 -0.01490 -0.00376 20 2PZ -0.01263 0.13720 0.01805 0.11990 -0.01973 21 3S 0.12504 -3.80777 -0.53772 -1.21808 0.09384 22 3PX 0.00101 -0.82272 -0.06795 -0.34845 0.03144 23 3PY -0.00997 0.73735 0.16501 -0.06336 0.07454 24 3PZ -0.06337 1.92335 0.28273 0.62599 -0.05326 25 4XX -0.01221 0.19210 0.01801 0.08919 -0.02481 26 4YY 0.01228 0.18486 0.04502 -0.03315 -0.04343 27 4ZZ 0.02074 -0.37512 -0.05668 -0.03430 0.02877 28 4XY 0.01909 0.18327 -0.03806 0.11844 0.01435 29 4XZ 0.02528 0.15616 0.02272 0.08027 0.00267 30 4YZ -0.02696 -0.03396 0.00736 0.00924 -0.02895 31 3 C 1S -0.00357 -0.08034 0.00176 -0.05317 -0.00942 32 2S -0.05585 -0.88636 -0.07762 -0.90282 -0.07595 33 2PX 0.00519 0.07534 0.01099 -0.03425 -0.00020 34 2PY 0.00895 0.00324 0.00627 0.08637 0.01465 35 2PZ -0.01716 0.11317 0.06093 0.02179 -0.02438 36 3S 0.13155 4.65267 0.31612 2.77798 0.31890 37 3PX 0.01492 0.39279 0.07825 -0.38070 0.10277 38 3PY -0.00184 -2.15557 -0.18836 -1.31878 -0.12267 39 3PZ -0.12171 0.18067 -0.00131 0.23334 -0.25023 40 4XX 0.02249 0.05505 -0.03776 0.14018 0.04441 41 4YY 0.01991 0.16911 0.03747 0.04583 -0.02545 42 4ZZ -0.02502 0.00333 0.06222 0.05554 -0.01547 43 4XY -0.03717 -0.15437 -0.03412 0.16467 -0.05523 44 4XZ 0.02236 -0.41447 -0.02563 -0.02812 -0.01757 45 4YZ 0.01665 -0.16429 -0.04049 -0.08186 0.06349 46 4 C 1S -0.00362 0.08031 -0.00175 0.05318 -0.00926 47 2S -0.05606 0.88643 0.07750 0.90305 -0.07289 48 2PX 0.00529 -0.07526 -0.01096 0.03424 -0.00020 49 2PY -0.00892 0.00330 0.00624 0.08649 -0.01437 50 2PZ -0.01718 -0.11321 -0.06095 -0.02162 -0.02451 51 3S 0.13348 -4.65216 -0.31613 -2.77825 0.30859 52 3PX 0.01545 -0.39319 -0.07829 0.38045 0.10327 53 3PY 0.00283 -2.15478 -0.18840 -1.31893 0.11764 54 3PZ -0.12194 -0.18169 0.00096 -0.23280 -0.25063 55 4XX 0.02260 -0.05522 0.03781 -0.14039 0.04416 56 4YY 0.01993 -0.16940 -0.03743 -0.04583 -0.02582 57 4ZZ -0.02516 -0.00300 -0.06230 -0.05532 -0.01582 58 4XY 0.03731 -0.15452 -0.03413 0.16455 0.05539 59 4XZ 0.02206 0.41393 0.02575 0.02802 -0.01733 60 4YZ -0.01658 -0.16485 -0.04062 -0.08155 -0.06367 61 5 H 1S 0.02355 -0.10267 -0.00272 -0.03394 0.00219 62 2S -0.00949 0.49582 0.08141 0.12631 0.02701 63 6 H 1S 0.02354 0.10239 0.00270 0.03389 0.00222 64 2S -0.00917 -0.49611 -0.08141 -0.12654 0.02631 65 7 H 1S -0.03802 -0.10987 -0.01647 -0.03228 -0.00179 66 2S 0.02049 0.51367 0.09145 0.21549 0.03630 67 8 H 1S -0.03804 0.11019 0.01646 0.03230 -0.00161 68 2S 0.02076 -0.51358 -0.09150 -0.21557 0.03528 69 9 C 1S 0.00452 0.04136 0.00241 0.02720 0.01286 70 2S 0.04339 0.28756 -0.00126 0.15215 0.08719 71 2PX -0.00271 0.15499 0.02028 0.07640 0.00758 72 2PY -0.00288 -0.13799 -0.01694 0.03678 -0.03041 73 2PZ -0.00167 -0.13654 -0.00726 -0.02576 -0.02315 74 3S -0.14396 -2.60784 -0.15572 -1.64780 -0.37535 75 3PX 0.08726 0.94458 0.03265 0.10362 0.22538 76 3PY -0.02631 -0.00368 -0.05323 0.51330 -0.02907 77 3PZ -0.02854 -0.67477 -0.05162 -0.30831 -0.05915 78 4XX -0.00449 -0.21955 -0.05856 0.06479 -0.03621 79 4YY 0.01388 0.38224 0.06800 -0.12487 0.02591 80 4ZZ -0.01378 -0.15597 0.01080 0.06273 0.01051 81 4XY 0.00876 0.08379 -0.01226 -0.00053 0.02809 82 4XZ 0.02288 0.25807 -0.01063 -0.03219 0.04842 83 4YZ 0.00781 -0.09528 0.00397 0.03303 -0.00371 84 10 H 1S 0.03274 0.14210 -0.00258 0.03227 0.04013 85 2S -0.03639 0.01402 0.02353 0.01053 -0.03360 86 11 H 1S -0.00479 0.09198 0.03571 0.08309 -0.00095 87 2S -0.00665 0.00366 0.00507 0.12904 -0.04157 88 12 C 1S 0.00456 -0.04132 -0.00240 -0.02724 0.01274 89 2S 0.04378 -0.28782 0.00111 -0.15199 0.08642 90 2PX -0.00260 -0.15488 -0.02025 -0.07647 0.00739 91 2PY 0.00295 -0.13791 -0.01696 0.03677 0.03036 92 2PZ -0.00181 0.13645 0.00726 0.02573 -0.02302 93 3S -0.14619 2.60755 0.15568 1.64829 -0.36861 94 3PX 0.08790 -0.94482 -0.03268 -0.10454 0.22358 95 3PY 0.02636 -0.00367 -0.05312 0.51340 0.03090 96 3PZ -0.02852 0.67368 0.05164 0.30790 -0.05746 97 4XX -0.00454 0.21998 0.05858 -0.06470 -0.03622 98 4YY 0.01401 -0.38212 -0.06795 0.12470 0.02587 99 4ZZ -0.01394 0.15563 -0.01076 -0.06290 0.01054 100 4XY -0.00891 0.08376 -0.01218 -0.00068 -0.02823 101 4XZ 0.02324 -0.25784 0.01067 0.03220 0.04834 102 4YZ -0.00767 -0.09472 0.00403 0.03264 0.00387 103 13 H 1S -0.00483 -0.09209 -0.03568 -0.08322 -0.00122 104 2S -0.00657 -0.00359 -0.00506 -0.12885 -0.04148 105 14 H 1S 0.03288 -0.14205 0.00258 -0.03222 0.03976 106 2S -0.03599 -0.01442 -0.02352 -0.01048 -0.03317 107 15 C 1S 0.05042 0.00004 0.00000 0.00009 -0.08259 108 2S -0.06206 -0.00004 0.00002 -0.00010 0.15469 109 2PX -0.15251 -0.00010 -0.00002 -0.00025 0.27038 110 2PY 0.00001 -0.28434 0.46032 -0.46915 -0.00052 111 2PZ 0.14939 0.00004 0.00015 0.00013 -0.25162 112 3S -1.25082 -0.00103 0.00004 -0.00228 1.98893 113 3PX -0.18394 -0.00030 -0.00003 -0.00063 0.40564 114 3PY 0.00006 -0.33205 0.43736 -0.26953 -0.00029 115 3PZ 0.10875 -0.00004 0.00017 0.00020 -0.33442 116 4XX 0.43617 0.00029 -0.00006 0.00031 -0.28380 117 4YY -0.76218 -0.00058 0.00031 -0.00067 0.46050 118 4ZZ 0.41404 0.00033 -0.00026 0.00042 -0.25616 119 4XY 0.00016 -0.31320 0.30595 -0.44952 -0.00060 120 4XZ -0.02231 -0.00006 0.00014 0.00006 -0.18878 121 4YZ -0.00054 0.23924 -0.37387 0.27531 0.00067 122 16 C 1S 0.03032 0.01235 0.04049 -0.11356 0.03967 123 2S -0.05151 0.01230 0.14534 -0.92919 -0.15665 124 2PX 0.24503 0.08813 -0.00929 -0.24770 0.34719 125 2PY 0.16277 -0.18000 -0.28879 0.14022 0.10593 126 2PZ -0.12032 0.03920 0.05537 -0.01593 -0.20701 127 3S -0.68102 -0.46218 -1.89002 6.26085 -1.13255 128 3PX 0.20699 0.08376 0.24747 -0.80116 0.47038 129 3PY 0.18365 -0.61052 -0.89072 2.33154 0.35903 130 3PZ -0.19758 0.08158 -0.46692 2.16643 -0.36770 131 4XX -0.04178 0.25484 0.24374 -0.00512 -0.26439 132 4YY -0.04340 -0.45794 -0.58805 0.28889 0.21216 133 4ZZ 0.11697 0.10489 0.27853 -0.08877 0.00469 134 4XY -0.24004 0.01261 -0.46081 -0.16866 -0.17694 135 4XZ 0.18019 0.14828 0.01728 -0.35379 0.40128 136 4YZ 0.14904 -0.15680 0.38781 0.44602 0.12470 137 17 C 1S 0.03033 -0.01234 -0.04049 0.11348 0.03991 138 2S -0.05137 -0.01282 -0.14532 0.92924 -0.15452 139 2PX 0.24514 -0.08829 0.00931 0.24685 0.34749 140 2PY -0.16257 -0.18002 -0.28872 0.14055 -0.10546 141 2PZ -0.12043 -0.03930 -0.05550 0.01643 -0.20701 142 3S -0.68182 0.46259 1.89011 -6.25813 -1.14607 143 3PX 0.20699 -0.08335 -0.24742 0.79958 0.47220 144 3PY -0.18307 -0.61045 -0.89102 2.33368 -0.35381 145 3PZ -0.19781 -0.08197 0.46647 -2.16432 -0.37295 146 4XX -0.04167 -0.25467 -0.24358 0.00578 -0.26442 147 4YY -0.04337 0.45809 0.58754 -0.28974 0.21188 148 4ZZ 0.11675 -0.10488 -0.27817 0.08920 0.00463 149 4XY 0.23973 0.01268 -0.46102 -0.16919 0.17609 150 4XZ 0.18051 -0.14836 -0.01768 0.35271 0.40195 151 4YZ -0.14906 -0.15652 0.38843 0.44611 -0.12357 152 18 H 1S -0.07394 0.00004 0.00001 0.00010 -0.04682 153 2S 0.21980 0.00011 -0.00004 0.00018 -0.13569 154 19 H 1S -0.00040 0.14483 -0.20781 -0.31722 0.03271 155 2S 0.07348 -0.23129 -0.09109 0.78258 0.04847 156 20 H 1S -0.00029 -0.14497 0.20784 0.31709 0.03327 157 2S 0.07340 0.23122 0.09105 -0.78275 0.04689 158 21 H 1S -0.08212 -0.00006 0.00001 -0.00001 0.00111 159 2S 0.18918 0.00004 -0.00001 0.00006 -0.13784 160 22 O 1S -0.05282 0.01152 -0.03963 0.02075 -0.00726 161 2S -0.47231 0.20322 -0.30103 0.88270 -0.08928 162 2PX 0.00564 -0.01331 0.02564 0.05154 -0.06056 163 2PY 0.05164 -0.01093 0.01311 0.05738 0.05718 164 2PZ 0.00013 0.02566 -0.02154 -0.00543 0.04162 165 3S 1.73677 -0.58357 1.25900 -2.88252 0.31682 166 3PX 0.18112 0.12547 -0.01362 -0.70834 1.16725 167 3PY 0.37619 -0.21419 0.36048 -0.98665 -0.34427 168 3PZ -0.04125 -0.16757 0.10900 0.10480 -0.79052 169 4XX 0.24451 0.10104 0.08385 -0.02820 0.35602 170 4YY -0.40962 -0.14958 -0.08184 -0.28330 -0.33299 171 4ZZ -0.07513 0.03481 -0.17912 0.22995 0.00719 172 4XY -0.18825 0.17363 -0.41439 -0.10729 0.65188 173 4XZ -0.58809 0.05754 -0.23057 0.13464 -0.23613 174 4YZ 0.19200 -0.13078 0.28765 -0.11472 -0.45877 175 23 O 1S -0.05281 -0.01154 0.03964 -0.02072 -0.00729 176 2S -0.47229 -0.20365 0.30110 -0.88257 -0.09126 177 2PX 0.00561 0.01333 -0.02565 -0.05144 -0.06067 178 2PY -0.05161 -0.01094 0.01311 0.05749 -0.05710 179 2PZ 0.00010 -0.02568 0.02155 0.00537 0.04159 180 3S 1.73659 0.58500 -1.25929 2.88185 0.32324 181 3PX 0.18132 -0.12586 0.01352 0.70595 1.16844 182 3PY -0.37613 -0.21484 0.36061 -0.98727 0.34269 183 3PZ -0.04159 0.16779 -0.10869 -0.10369 -0.79034 184 4XX 0.24452 -0.10110 -0.08375 0.02742 0.35604 185 4YY -0.40936 0.14970 0.08151 0.28422 -0.33282 186 4ZZ -0.07534 -0.03498 0.17942 -0.23003 0.00732 187 4XY 0.18855 0.17416 -0.41456 -0.10583 -0.65162 188 4XZ -0.58787 -0.05768 0.23040 -0.13411 -0.23681 189 4YZ -0.19223 -0.13103 0.28761 -0.11528 0.45809 176 177 178 179 180 V V V V V Eigenvalues -- 2.93932 3.12533 3.13302 4.01599 4.11845 1 1 C 1S 0.00505 -0.01726 0.05134 0.02062 0.05336 2 2S 0.01831 0.18461 -0.03354 -0.19707 -0.54103 3 2PX -0.08159 0.01307 -0.00572 -0.00672 0.05294 4 2PY 0.40689 0.03905 -0.06045 -0.02942 0.05007 5 2PZ 0.23152 -0.07086 0.07865 -0.00273 -0.05115 6 3S -0.30552 1.13561 -1.67317 -0.05304 1.17337 7 3PX -0.24290 0.32792 -0.33161 -0.05262 0.18381 8 3PY 1.30875 0.31469 -0.40952 0.02455 0.35266 9 3PZ 0.99166 -0.47298 0.72987 0.01649 -0.61348 10 4XX -0.02867 -0.14845 0.29102 0.09773 0.19002 11 4YY 0.64765 0.16643 -0.33243 0.09598 0.38781 12 4ZZ -0.59838 -0.11325 0.11918 0.09004 0.31423 13 4XY 0.17277 -0.00955 0.21330 -0.01658 -0.01122 14 4XZ 0.24736 0.00192 -0.06970 0.03143 -0.05278 15 4YZ -0.34436 0.21615 -0.67752 0.00202 0.03130 16 2 C 1S -0.00507 0.01726 -0.05137 0.02068 -0.05322 17 2S -0.01825 -0.18447 0.03354 -0.19729 0.53968 18 2PX 0.08168 -0.01303 0.00570 -0.00669 -0.05300 19 2PY 0.40685 0.03895 -0.06034 0.02939 0.05010 20 2PZ -0.23150 0.07092 -0.07875 -0.00272 0.05137 21 3S 0.30621 -1.13604 1.67351 -0.05268 -1.17416 22 3PX 0.24325 -0.32796 0.33142 -0.05208 -0.18374 23 3PY 1.30914 0.31469 -0.40963 -0.02462 0.35226 24 3PZ -0.99163 0.47331 -0.73019 0.01593 0.61357 25 4XX 0.02869 0.14847 -0.29100 0.09790 -0.18935 26 4YY -0.64774 -0.16655 0.33245 0.09621 -0.38721 27 4ZZ 0.59836 0.11320 -0.11930 0.09024 -0.31376 28 4XY 0.17252 -0.00964 0.21346 0.01656 -0.01125 29 4XZ -0.24742 -0.00175 0.06950 0.03137 0.05293 30 4YZ -0.34444 0.21623 -0.67755 -0.00207 0.03138 31 3 C 1S 0.00602 -0.04523 0.03701 -0.01054 -0.01852 32 2S -0.11939 -0.49850 -0.18455 -0.10356 -0.51448 33 2PX 0.15152 0.00410 0.02839 -0.01313 -0.02048 34 2PY 0.12281 0.03578 0.08270 0.01723 0.00724 35 2PZ -0.30072 0.03013 -0.19962 -0.00834 0.05423 36 3S -0.65575 2.16671 -1.10313 0.41889 1.80322 37 3PX 0.67615 0.03439 -0.23961 0.10955 0.01479 38 3PY 0.18722 -1.05809 0.46260 -0.20869 -1.03298 39 3PZ -1.25679 -0.10265 -0.18366 -0.15744 -0.05358 40 4XX 0.22901 0.13306 0.02546 0.03065 0.14807 41 4YY -0.05654 -0.13450 0.46218 -0.01619 0.08970 42 4ZZ -0.23691 0.13833 -0.36469 0.01328 0.13854 43 4XY -0.28309 0.00937 -0.00698 -0.01886 0.01946 44 4XZ -0.01314 -0.16927 0.39927 -0.00706 -0.08655 45 4YZ 0.53997 0.02838 -0.00117 0.03828 -0.01435 46 4 C 1S -0.00601 0.04522 -0.03698 -0.01062 0.01881 47 2S 0.11947 0.49871 0.18479 -0.10378 0.51215 48 2PX -0.15155 -0.00410 -0.02837 -0.01322 0.02038 49 2PY 0.12279 0.03581 0.08266 -0.01728 0.00713 50 2PZ 0.30077 -0.03010 0.19957 -0.00831 -0.05422 51 3S 0.65516 -2.16683 1.10198 0.42095 -1.80298 52 3PX -0.67671 -0.03482 0.23962 0.11012 -0.01538 53 3PY 0.18702 -1.05778 0.46217 0.20990 -1.03204 54 3PZ 1.25588 0.10297 0.18411 -0.15748 0.05385 55 4XX -0.22921 -0.13327 -0.02504 0.03069 -0.14694 56 4YY 0.05647 0.13444 -0.46221 -0.01635 -0.08836 57 4ZZ 0.23719 -0.13817 0.36428 0.01316 -0.13728 58 4XY -0.28327 0.00935 -0.00707 0.01886 0.01925 59 4XZ 0.01302 0.16916 -0.39928 -0.00713 0.08668 60 4YZ 0.53970 0.02845 -0.00130 -0.03829 -0.01424 61 5 H 1S 0.00887 0.10643 -0.29268 -0.00296 -0.03468 62 2S -0.03771 0.10807 -0.04236 0.01693 0.19378 63 6 H 1S -0.00895 -0.10643 0.29267 -0.00289 0.03468 64 2S 0.03766 -0.10817 0.04241 0.01715 -0.19359 65 7 H 1S 0.02373 0.05894 -0.21101 0.00416 0.00797 66 2S -0.05569 0.18393 0.03005 0.07230 0.25066 67 8 H 1S -0.02371 -0.05886 0.21110 0.00427 -0.00813 68 2S 0.05567 -0.18379 -0.03007 0.07256 -0.24993 69 9 C 1S 0.00088 0.03660 -0.02763 -0.02740 -0.00479 70 2S -0.01454 0.25618 0.05966 0.30872 0.52173 71 2PX 0.08831 0.05553 -0.08975 0.00682 0.01757 72 2PY -0.13239 -0.02755 0.04820 -0.02602 0.00449 73 2PZ -0.07898 -0.06372 0.05686 -0.01784 -0.05315 74 3S -0.18118 -1.84023 0.68633 -0.23853 -1.54116 75 3PX 0.52515 0.63456 -0.08570 0.19646 0.68704 76 3PY -0.73822 0.34510 -0.00753 -0.02249 0.42084 77 3PZ -0.18501 -0.23504 0.14241 -0.07410 -0.16198 78 4XX -0.23654 -0.04125 0.04200 -0.16948 -0.17385 79 4YY 0.36502 0.00440 0.02374 -0.11386 -0.17624 80 4ZZ -0.14146 0.01598 -0.17399 -0.14345 -0.15306 81 4XY 0.08595 0.08460 -0.24910 0.01408 0.00099 82 4XZ 0.21633 0.08023 -0.07141 0.03059 0.06039 83 4YZ -0.08467 -0.04791 0.17613 0.00358 -0.00076 84 10 H 1S 0.02520 0.10492 0.07657 0.04946 0.12479 85 2S 0.03126 -0.01958 -0.11809 -0.06108 -0.04537 86 11 H 1S -0.01090 0.02415 -0.00676 0.01517 0.02985 87 2S -0.02659 -0.03963 -0.04687 -0.05974 -0.15143 88 12 C 1S -0.00087 -0.03659 0.02760 -0.02744 0.00541 89 2S 0.01448 -0.25641 -0.05970 0.30953 -0.52537 90 2PX -0.08833 -0.05552 0.08979 0.00692 -0.01755 91 2PY -0.13242 -0.02755 0.04812 0.02596 0.00446 92 2PZ 0.07895 0.06374 -0.05671 -0.01791 0.05326 93 3S 0.18098 1.84069 -0.68572 -0.24040 1.53927 94 3PX -0.52487 -0.63516 0.08553 0.19677 -0.68754 95 3PY -0.73815 0.34483 -0.00762 0.02248 0.42054 96 3PZ 0.18551 0.23397 -0.14219 -0.07427 0.16054 97 4XX 0.23687 0.04148 -0.04208 -0.16984 0.17637 98 4YY -0.36500 -0.00435 -0.02377 -0.11419 0.17835 99 4ZZ 0.14115 -0.01611 0.17401 -0.14372 0.15527 100 4XY 0.08626 0.08444 -0.24909 -0.01410 0.00077 101 4XZ -0.21631 -0.08018 0.07117 0.03064 -0.06028 102 4YZ -0.08417 -0.04790 0.17621 -0.00358 -0.00082 103 13 H 1S 0.01088 -0.02428 0.00681 0.01529 -0.03015 104 2S 0.02657 0.03983 0.04687 -0.05955 0.15234 105 14 H 1S -0.02510 -0.10494 -0.07675 0.04951 -0.12496 106 2S -0.03105 0.01913 0.11811 -0.06086 0.04521 107 15 C 1S 0.00001 -0.00001 0.00000 -0.13144 -0.00030 108 2S -0.00007 -0.00002 0.00001 1.11654 0.00182 109 2PX -0.00003 0.00002 0.00001 -0.15421 -0.00017 110 2PY -0.02637 0.25738 0.09694 0.00000 -0.07443 111 2PZ 0.00002 0.00006 0.00003 0.11640 0.00013 112 3S -0.00013 0.00037 0.00004 -1.95642 -0.00076 113 3PX 0.00002 0.00003 -0.00008 -0.64053 -0.00047 114 3PY -0.03694 0.69860 0.26826 0.00015 -0.34614 115 3PZ 0.00008 0.00014 0.00007 0.59623 0.00029 116 4XX 0.00003 -0.00005 -0.00001 -0.63989 -0.00120 117 4YY -0.00005 0.00024 0.00006 -0.47644 -0.00103 118 4ZZ 0.00006 -0.00018 -0.00006 -0.63097 -0.00128 119 4XY -0.04632 0.30731 0.11945 -0.00007 0.03939 120 4XZ 0.00001 0.00009 0.00006 0.05110 0.00001 121 4YZ 0.03294 -0.25661 -0.09284 0.00013 -0.08659 122 16 C 1S -0.00290 -0.06924 -0.01939 -0.01866 0.07758 123 2S -0.04292 -0.26063 -0.14849 0.33070 -0.99585 124 2PX -0.00013 -0.36371 -0.15147 0.05882 -0.15802 125 2PY 0.02689 -0.22990 -0.07299 0.05864 0.10124 126 2PZ -0.01853 0.15065 0.02990 -0.00455 0.04005 127 3S 0.08912 3.36784 1.06651 -0.99545 3.18655 128 3PX 0.14281 -1.18795 -0.44258 0.41219 -1.44352 129 3PY 0.02882 0.47386 0.06446 0.10961 0.70197 130 3PZ -0.00485 1.60039 0.62137 -0.36786 1.62241 131 4XX -0.01010 0.37855 0.13119 -0.09840 0.51441 132 4YY 0.04027 -0.29106 -0.09231 -0.10312 0.56294 133 4ZZ -0.02485 -0.06381 0.01684 -0.07353 0.40149 134 4XY -0.08199 0.40225 0.15426 0.08060 -0.00824 135 4XZ 0.01210 -0.41398 -0.16338 0.07111 -0.14474 136 4YZ 0.09619 -0.30499 -0.09567 -0.04952 0.02583 137 17 C 1S 0.00290 0.06927 0.01940 -0.01854 -0.07691 138 2S 0.04287 0.26003 0.14835 0.32912 0.99203 139 2PX 0.00003 0.36368 0.15150 0.05857 0.15792 140 2PY 0.02690 -0.22973 -0.07293 -0.05882 0.10137 141 2PZ 0.01858 -0.15087 -0.02997 -0.00454 -0.03983 142 3S -0.08896 -3.36782 -1.06640 -0.99010 -3.19058 143 3PX -0.14277 1.18832 0.44260 0.41010 1.44480 144 3PY 0.02888 0.47486 0.06484 -0.11086 0.70285 145 3PZ 0.00484 -1.60038 -0.62131 -0.36563 -1.62346 146 4XX 0.01015 -0.37852 -0.13118 -0.09766 -0.51170 147 4YY -0.04037 0.29170 0.09250 -0.10223 -0.56059 148 4ZZ 0.02497 0.06356 -0.01694 -0.07289 -0.39893 149 4XY -0.08201 0.40193 0.15414 -0.08061 -0.00850 150 4XZ -0.01225 0.41441 0.16353 0.07082 0.14488 151 4YZ 0.09615 -0.30486 -0.09559 0.04939 0.02575 152 18 H 1S -0.00002 -0.00001 0.00002 0.25150 0.00029 153 2S -0.00003 0.00000 -0.00003 -0.09881 -0.00029 154 19 H 1S -0.06832 0.17332 0.04198 0.09878 -0.05494 155 2S 0.04712 0.22291 0.11354 -0.03245 0.50298 156 20 H 1S 0.06825 -0.17342 -0.04199 0.09859 0.05473 157 2S -0.04717 -0.22295 -0.11349 -0.03152 -0.50268 158 21 H 1S 0.00001 -0.00002 -0.00002 0.23503 0.00025 159 2S 0.00004 -0.00004 -0.00004 -0.01743 -0.00023 160 22 O 1S -0.00444 -0.00918 0.00192 -0.38988 0.39050 161 2S 0.02117 0.49455 0.15934 -0.43099 0.61511 162 2PX 0.02101 0.00788 -0.00032 -0.05891 0.07193 163 2PY -0.00403 -0.03185 -0.01289 -0.13665 0.15998 164 2PZ -0.00725 -0.00347 -0.00626 0.01873 -0.01272 165 3S 0.02715 -1.64341 -0.61091 4.80507 -5.37883 166 3PX 0.02469 -1.40697 -0.51217 0.23274 -0.97122 167 3PY -0.01043 -0.08674 -0.01486 0.99338 -0.85484 168 3PZ -0.04643 0.82505 0.31436 -0.03302 0.42783 169 4XX 0.02225 -0.53926 -0.18441 -1.22861 1.10259 170 4YY -0.06282 0.28910 0.11922 -1.14733 1.23148 171 4ZZ 0.01080 -0.09731 -0.00981 -1.33378 1.34626 172 4XY 0.02568 -0.43009 -0.15240 -0.05112 -0.17025 173 4XZ -0.03077 0.33180 0.12335 -0.10193 0.23744 174 4YZ -0.01528 0.31227 0.10793 0.08759 0.07277 175 23 O 1S 0.00443 0.00919 -0.00191 -0.38918 -0.39127 176 2S -0.02115 -0.49462 -0.15938 -0.43009 -0.61615 177 2PX -0.02097 -0.00789 0.00031 -0.05881 -0.07221 178 2PY -0.00400 -0.03188 -0.01290 0.13635 0.16025 179 2PZ 0.00727 0.00349 0.00625 0.01880 0.01298 180 3S -0.02711 1.64350 0.61091 4.79611 5.38896 181 3PX -0.02494 1.40726 0.51221 0.23146 0.97198 182 3PY -0.01060 -0.08591 -0.01457 -0.99189 -0.85643 183 3PZ 0.04647 -0.82551 -0.31441 -0.03312 -0.42866 184 4XX -0.02235 0.53939 0.18446 -1.22660 -1.10520 185 4YY 0.06292 -0.28958 -0.11936 -1.14504 -1.23376 186 4ZZ -0.01085 0.09781 0.01000 -1.33146 -1.34890 187 4XY 0.02573 -0.42988 -0.15228 0.05143 -0.16979 188 4XZ 0.03081 -0.33222 -0.12351 -0.10151 -0.23758 189 4YZ -0.01528 0.31210 0.10784 -0.08756 0.07256 181 182 183 184 185 V V V V V Eigenvalues -- 4.15136 4.24721 4.28717 4.38999 4.42128 1 1 C 1S -0.14934 -0.22558 -0.06658 -0.21608 -0.21558 2 2S 1.05488 1.24726 0.41120 1.06596 1.27697 3 2PX 0.03316 -0.01982 0.00658 0.01992 0.02546 4 2PY 0.04207 0.04974 0.02373 0.01069 -0.15467 5 2PZ -0.02766 0.11120 0.03648 0.07988 0.04594 6 3S 0.28629 0.94358 -0.00645 0.91418 0.43591 7 3PX -0.07449 0.01526 -0.02498 -0.04142 -0.26567 8 3PY -0.06923 -0.03706 0.07029 0.00175 0.15803 9 3PZ 0.10185 -0.21715 0.02141 -0.22114 0.34901 10 4XX -0.58722 -0.86506 -0.25566 -0.81672 -0.82809 11 4YY -0.55557 -0.76642 -0.25043 -0.71124 -1.02126 12 4ZZ -0.58522 -0.91642 -0.27086 -0.79500 -0.81150 13 4XY -0.00636 0.02543 -0.01550 -0.01230 -0.02992 14 4XZ -0.00240 0.01766 0.03317 0.04287 -0.00589 15 4YZ 0.01426 -0.03737 -0.00966 0.00790 -0.01468 16 2 C 1S -0.14955 -0.22545 -0.06661 -0.21675 0.21535 17 2S 1.05698 1.24626 0.41110 1.06959 -1.27578 18 2PX 0.03301 -0.01980 0.00667 0.01994 -0.02546 19 2PY -0.04187 -0.04986 -0.02371 -0.01028 -0.15456 20 2PZ -0.02750 0.11115 0.03638 0.08003 -0.04602 21 3S 0.28213 0.94441 -0.00453 0.91944 -0.43599 22 3PX -0.07526 0.01572 -0.02499 -0.04107 0.26548 23 3PY 0.07060 0.03713 -0.07087 -0.00339 0.15781 24 3PZ 0.10424 -0.21806 0.02083 -0.22229 -0.34888 25 4XX -0.58798 -0.86458 -0.25574 -0.81922 0.82722 26 4YY -0.55713 -0.76564 -0.25044 -0.71423 1.02057 27 4ZZ -0.58641 -0.91580 -0.27080 -0.79746 0.81079 28 4XY 0.00637 -0.02538 0.01554 0.01234 -0.02976 29 4XZ -0.00224 0.01757 0.03313 0.04284 0.00590 30 4YZ -0.01413 0.03733 0.00961 -0.00786 -0.01485 31 3 C 1S -0.13156 0.06521 -0.01387 -0.03796 0.20297 32 2S 0.80324 -0.29486 -0.04768 0.11555 -0.64646 33 2PX 0.03253 -0.05432 0.02680 -0.02700 -0.02765 34 2PY -0.02986 -0.03549 -0.02011 -0.02083 -0.06128 35 2PZ 0.03101 0.12013 -0.00129 0.06023 -0.08324 36 3S 0.31765 -0.47164 0.05104 0.06422 -1.50639 37 3PX 0.01445 0.20133 -0.22728 0.00144 0.00044 38 3PY -0.02423 0.04201 -0.04054 0.02406 0.68851 39 3PZ -0.01883 -0.16876 0.15785 -0.21313 -0.08840 40 4XX -0.44694 0.17055 0.03424 -0.08595 0.65484 41 4YY -0.53431 0.26277 -0.03566 -0.13677 0.62851 42 4ZZ -0.42934 0.30982 0.03239 -0.02801 0.54943 43 4XY -0.03654 0.04854 0.01402 0.03275 0.01154 44 4XZ -0.06515 -0.00880 -0.03517 0.01383 0.11699 45 4YZ 0.01187 -0.10424 -0.00449 -0.03504 0.03343 46 4 C 1S -0.13146 0.06515 -0.01379 -0.03764 -0.20348 47 2S 0.80477 -0.29518 -0.04889 0.11353 0.64917 48 2PX 0.03257 -0.05439 0.02689 -0.02694 0.02760 49 2PY 0.02987 0.03550 0.02012 0.02086 -0.06143 50 2PZ 0.03083 0.12019 -0.00126 0.05998 0.08324 51 3S 0.31130 -0.46950 0.05273 0.06465 1.50923 52 3PX 0.01460 0.20148 -0.22716 0.00184 -0.00045 53 3PY 0.02063 -0.04099 0.04193 -0.02303 0.68901 54 3PZ -0.01864 -0.16828 0.15760 -0.21315 0.08861 55 4XX -0.44720 0.17054 0.03484 -0.08444 -0.65666 56 4YY -0.53447 0.26273 -0.03513 -0.13556 -0.63048 57 4ZZ -0.42978 0.30991 0.03295 -0.02691 -0.55143 58 4XY 0.03663 -0.04856 -0.01391 -0.03255 0.01148 59 4XZ -0.06482 -0.00892 -0.03533 0.01378 -0.11684 60 4YZ -0.01187 0.10425 0.00448 0.03475 0.03345 61 5 H 1S 0.05492 0.07107 0.04342 0.09662 0.04947 62 2S -0.18285 -0.11759 -0.03253 -0.17092 -0.27621 63 6 H 1S 0.05501 0.07105 0.04340 0.09689 -0.04930 64 2S -0.18369 -0.11728 -0.03253 -0.17099 0.27598 65 7 H 1S 0.07886 -0.02299 0.01024 0.01694 -0.07366 66 2S -0.11877 0.09249 -0.01276 -0.04200 -0.05292 67 8 H 1S 0.07881 -0.02297 0.01021 0.01693 0.07382 68 2S -0.11959 0.09271 -0.01227 -0.04151 0.05259 69 9 C 1S -0.20728 0.21898 -0.13845 0.01733 0.17870 70 2S 1.25929 -1.09714 0.70492 -0.05009 -1.04204 71 2PX -0.00081 -0.03542 0.03790 0.01499 -0.04761 72 2PY -0.02502 -0.00071 -0.00571 0.00123 -0.05765 73 2PZ -0.00060 0.02238 0.00763 0.03762 -0.00463 74 3S 0.61985 -0.97753 0.73273 -0.19840 -0.51293 75 3PX 0.07551 0.08829 -0.12575 -0.02145 -0.06290 76 3PY 0.05017 -0.05639 0.08776 -0.02894 -0.00342 77 3PZ -0.03022 -0.04748 -0.04972 -0.14711 0.33321 78 4XX -0.81696 0.81620 -0.51542 0.07093 0.68548 79 4YY -0.70985 0.71761 -0.46144 0.04619 0.79487 80 4ZZ -0.81002 0.81844 -0.52981 0.05695 0.65790 81 4XY -0.01718 0.01532 -0.00706 -0.00807 0.02139 82 4XZ -0.01455 0.02425 0.01151 0.01512 0.03247 83 4YZ 0.01063 0.00118 -0.00242 0.00802 -0.02980 84 10 H 1S 0.07259 -0.04872 0.01597 -0.00508 -0.01057 85 2S -0.18644 0.20145 -0.19843 -0.07835 0.25631 86 11 H 1S 0.07898 -0.05979 0.03475 0.00835 -0.08756 87 2S -0.22691 0.19347 -0.06926 0.09755 0.15671 88 12 C 1S -0.20721 0.21893 -0.13859 0.01698 -0.17861 89 2S 1.25699 -1.09642 0.70692 -0.04714 1.04147 90 2PX -0.00087 -0.03534 0.03790 0.01501 0.04752 91 2PY 0.02506 0.00069 0.00572 -0.00123 -0.05771 92 2PZ -0.00042 0.02240 0.00757 0.03751 0.00475 93 3S 0.62520 -0.97853 0.73063 -0.19815 0.51192 94 3PX 0.07306 0.08827 -0.12424 -0.02015 0.06347 95 3PY -0.04844 0.05609 -0.08891 0.02820 -0.00356 96 3PZ -0.02982 -0.04838 -0.05013 -0.14738 -0.33321 97 4XX -0.81607 0.81577 -0.51633 0.06926 -0.68496 98 4YY -0.70890 0.71728 -0.46243 0.04437 -0.79450 99 4ZZ -0.80932 0.81818 -0.53065 0.05531 -0.65748 100 4XY 0.01707 -0.01520 0.00703 0.00807 0.02162 101 4XZ -0.01472 0.02430 0.01164 0.01532 -0.03265 102 4YZ -0.01073 -0.00108 0.00235 -0.00792 -0.02969 103 13 H 1S 0.07889 -0.05955 0.03485 0.00842 0.08760 104 2S -0.22627 0.19357 -0.06982 0.09688 -0.15676 105 14 H 1S 0.07210 -0.04877 0.01627 -0.00481 0.01055 106 2S -0.18634 0.20114 -0.19874 -0.07890 -0.25613 107 15 C 1S 0.05783 -0.15917 -0.35797 0.23976 0.00017 108 2S -0.20014 1.10489 1.91464 -1.38235 -0.00094 109 2PX 0.01770 -0.03390 -0.08230 0.06952 0.00005 110 2PY -0.00011 -0.00001 0.00000 0.00006 -0.03057 111 2PZ 0.00443 0.08259 0.06675 -0.00924 0.00000 112 3S -0.40764 0.28859 2.15384 -1.68336 -0.00137 113 3PX -0.16725 -0.33691 0.19883 -0.28719 -0.00027 114 3PY -0.00049 0.00011 0.00009 0.00025 -0.17168 115 3PZ 0.04091 0.02902 -0.08810 0.02669 -0.00003 116 4XX 0.18352 -0.66149 -1.33148 0.97883 0.00068 117 4YY 0.17518 -0.74820 -1.50562 1.02755 0.00073 118 4ZZ 0.18845 -0.67932 -1.35864 0.90278 0.00061 119 4XY 0.00005 -0.00003 0.00000 -0.00001 0.00557 120 4XZ 0.04389 0.06976 0.00614 -0.03274 -0.00002 121 4YZ -0.00012 0.00002 -0.00003 0.00012 -0.03128 122 16 C 1S -0.17028 -0.10720 0.20010 0.22018 -0.06394 123 2S 1.09518 0.66340 -0.93541 -1.11583 0.60992 124 2PX 0.03322 0.01237 -0.02076 0.00109 -0.02717 125 2PY 0.05929 0.06769 -0.02366 -0.02325 -0.04478 126 2PZ -0.03783 -0.00307 0.06227 0.07819 -0.01325 127 3S 0.45445 0.41033 -0.59575 -1.13603 0.35534 128 3PX -0.05922 0.21211 -0.09936 0.03599 -0.46574 129 3PY -0.03197 -0.18520 -0.12662 0.08905 0.01429 130 3PZ 0.02961 -0.14553 -0.11676 -0.26317 0.07695 131 4XX -0.71988 -0.42758 0.72030 0.86613 -0.35984 132 4YY -0.61504 -0.38528 0.64482 0.75829 -0.36251 133 4ZZ -0.67698 -0.44344 0.73866 0.82645 -0.31500 134 4XY -0.02760 -0.02186 0.02626 0.03089 -0.02892 135 4XZ 0.01138 0.05790 -0.02022 -0.04753 -0.03219 136 4YZ -0.00214 0.01391 0.00753 0.00973 -0.00798 137 17 C 1S -0.17044 -0.10727 0.20025 0.22005 0.06423 138 2S 1.09770 0.66355 -0.93658 -1.11488 -0.61133 139 2PX 0.03363 0.01232 -0.02089 0.00096 0.02715 140 2PY -0.05905 -0.06765 0.02351 0.02328 -0.04481 141 2PZ -0.03795 -0.00308 0.06234 0.07827 0.01334 142 3S 0.44454 0.41303 -0.59441 -1.13294 -0.35694 143 3PX -0.05441 0.21106 -0.10034 0.03443 0.46588 144 3PY 0.03393 0.18492 0.12626 -0.08915 0.01436 145 3PZ 0.02427 -0.14442 -0.11563 -0.26243 -0.07758 146 4XX -0.72122 -0.42768 0.72101 0.86558 0.36105 147 4YY -0.61626 -0.38556 0.64565 0.75761 0.36350 148 4ZZ -0.67793 -0.44367 0.73930 0.82584 0.31603 149 4XY 0.02754 0.02183 -0.02625 -0.03078 -0.02904 150 4XZ 0.01185 0.05784 -0.02034 -0.04766 0.03206 151 4YZ 0.00220 -0.01388 -0.00759 -0.00978 -0.00797 152 18 H 1S 0.00710 0.11906 0.05775 0.04239 0.00004 153 2S 0.06179 -0.15052 -0.46094 0.27586 0.00022 154 19 H 1S 0.06869 0.00859 -0.10175 -0.06333 0.04897 155 2S -0.12450 -0.26585 0.14452 0.18035 -0.00857 156 20 H 1S 0.06872 0.00861 -0.10179 -0.06329 -0.04902 157 2S -0.12604 -0.26573 0.14496 0.18025 0.00855 158 21 H 1S -0.02362 0.03397 0.05756 -0.05064 -0.00003 159 2S 0.01398 -0.27020 -0.38693 0.19943 0.00013 160 22 O 1S 0.01864 -0.00247 0.08927 -0.12032 0.12090 161 2S -0.01272 -0.12848 0.02889 -0.12859 0.15900 162 2PX 0.04026 0.01589 -0.03475 -0.03160 0.05017 163 2PY 0.01062 0.01277 0.04024 -0.07649 0.06170 164 2PZ -0.01849 0.00005 0.03045 0.01723 0.00100 165 3S -0.13218 0.29880 -1.06220 1.77154 -1.49441 166 3PX -0.00838 0.02003 -0.07938 0.10192 -0.14663 167 3PY 0.04387 0.25465 -0.06292 0.23336 -0.20959 168 3PZ -0.00284 0.02405 0.05968 0.01235 0.02440 169 4XX 0.11143 0.03910 0.22592 -0.47083 0.40771 170 4YY 0.06331 0.11610 0.46119 -0.44935 0.40177 171 4ZZ 0.08898 -0.00240 0.25927 -0.42997 0.42623 172 4XY 0.05035 -0.01990 -0.14922 0.03595 -0.00408 173 4XZ -0.06904 -0.08612 0.02510 0.10295 -0.00059 174 4YZ -0.02831 0.04691 0.12310 -0.01980 -0.01290 175 23 O 1S 0.01751 -0.00218 0.08947 -0.11982 -0.12111 176 2S -0.01462 -0.12803 0.02930 -0.12782 -0.15926 177 2PX 0.04006 0.01597 -0.03470 -0.03141 -0.05022 178 2PY -0.01015 -0.01289 -0.04035 0.07624 0.06182 179 2PZ -0.01844 0.00002 0.03043 0.01729 -0.00092 180 3S -0.11597 0.29477 -1.06515 1.76503 1.49755 181 3PX -0.00535 0.01937 -0.08004 0.10099 0.14681 182 3PY -0.04639 -0.25408 0.06339 -0.23240 -0.21005 183 3PZ -0.00427 0.02416 0.06001 0.01247 -0.02451 184 4XX 0.10826 0.03998 0.22640 -0.46923 -0.40852 185 4YY 0.05969 0.11710 0.46199 -0.44773 -0.40248 186 4ZZ 0.08514 -0.00145 0.25981 -0.42821 -0.42700 187 4XY -0.05080 0.02004 0.14931 -0.03592 -0.00413 188 4XZ -0.06977 -0.08599 0.02539 0.10305 0.00073 189 4YZ 0.02851 -0.04687 -0.12301 0.01977 -0.01287 186 187 188 189 V V V V Eigenvalues -- 4.46472 4.52188 4.64568 4.89261 1 1 C 1S 0.04520 -0.23303 -0.16724 -0.03541 2 2S -0.21557 1.08819 0.64823 0.25817 3 2PX 0.03203 -0.02474 -0.03060 -0.01632 4 2PY -0.08074 -0.09158 -0.05862 0.03653 5 2PZ -0.11601 0.11601 0.09917 0.01936 6 3S -0.79173 2.57872 1.99695 2.87330 7 3PX -0.03888 0.20452 0.12127 0.58899 8 3PY 0.11792 0.48376 0.67753 0.17365 9 3PZ 0.22628 -0.77459 -0.47889 -1.30514 10 4XX 0.19210 -0.84724 -0.56991 -0.14436 11 4YY 0.18486 -1.03003 -0.72956 -0.23494 12 4ZZ 0.27625 -0.86374 -0.59045 -0.25106 13 4XY -0.04358 0.04231 -0.01796 0.05660 14 4XZ -0.04592 0.02248 0.05107 0.02848 15 4YZ 0.13461 -0.07398 -0.08291 -0.13289 16 2 C 1S 0.04495 0.23253 0.16736 0.03558 17 2S -0.21406 -1.08622 -0.64849 -0.25873 18 2PX 0.03206 0.02472 0.03058 0.01643 19 2PY 0.08092 -0.09151 -0.05867 0.03643 20 2PZ -0.11595 -0.11578 -0.09924 -0.01950 21 3S -0.79121 -2.57625 -1.99782 -2.87391 22 3PX -0.03925 -0.20413 -0.12111 -0.58922 23 3PY -0.11786 0.48344 0.67770 0.17404 24 3PZ 0.22669 0.77367 0.47951 1.30586 25 4XX 0.19108 0.84548 0.57029 0.14498 26 4YY 0.18371 1.02847 0.72991 0.23546 27 4ZZ 0.27530 0.86201 0.59076 0.25159 28 4XY 0.04358 0.04243 -0.01792 0.05659 29 4XZ -0.04592 -0.02245 -0.05111 -0.02843 30 4YZ -0.13465 -0.07400 -0.08287 -0.13283 31 3 C 1S -0.33347 -0.06513 -0.04895 -0.41315 32 2S 1.70286 0.14737 0.62537 0.78409 33 2PX 0.00754 0.02038 0.03279 0.01957 34 2PY 0.10585 0.05122 0.05208 0.22822 35 2PZ -0.02574 -0.07294 0.00102 -0.01146 36 3S 2.37273 0.96133 0.38203 6.16098 37 3PX -0.10741 -0.20790 0.38030 -0.10558 38 3PY -0.26717 -0.35629 -0.20178 -2.25742 39 3PZ -0.05222 0.24994 0.03203 0.03747 40 4XX -1.26600 -0.10543 -0.34924 -1.20967 41 4YY -1.26325 -0.22161 -0.27907 -1.23844 42 4ZZ -1.34988 -0.30795 -0.38754 -1.32430 43 4XY 0.04141 -0.05497 -0.06723 0.05594 44 4XZ 0.12079 -0.01625 0.00950 0.07640 45 4YZ 0.02817 0.09981 0.01687 0.01377 46 4 C 1S -0.33323 0.06501 0.04896 0.41316 47 2S 1.70189 -0.14709 -0.62564 -0.78406 48 2PX 0.00750 -0.02044 -0.03273 -0.01951 49 2PY -0.10576 0.05126 0.05206 0.22822 50 2PZ -0.02588 0.07305 -0.00103 0.01150 51 3S 2.37128 -0.96096 -0.38191 -6.16039 52 3PX -0.10765 0.20759 -0.38049 0.10538 53 3PY 0.26636 -0.35675 -0.20114 -2.25693 54 3PZ -0.05221 -0.25070 -0.03194 -0.03796 55 4XX -1.26519 0.10506 0.34940 1.20974 56 4YY -1.26243 0.22112 0.27920 1.23852 57 4ZZ -1.34910 0.30789 0.38759 1.32416 58 4XY -0.04149 -0.05506 -0.06719 0.05595 59 4XZ 0.12090 0.01627 -0.00956 -0.07644 60 4YZ -0.02827 0.09984 0.01678 0.01375 61 5 H 1S 0.02852 0.06678 0.05761 0.00870 62 2S 0.04045 0.00543 0.01111 0.20331 63 6 H 1S 0.02856 -0.06654 -0.05768 -0.00886 64 2S 0.04005 -0.00554 -0.01119 -0.20359 65 7 H 1S 0.05088 0.02213 0.05007 0.04487 66 2S -0.31804 0.00749 0.04183 0.10878 67 8 H 1S 0.05075 -0.02215 -0.05003 -0.04487 68 2S -0.31817 -0.00786 -0.04158 -0.10855 69 9 C 1S 0.13454 -0.29217 0.07268 0.16689 70 2S -0.69655 1.32792 -0.32121 -0.39463 71 2PX -0.05664 0.06275 -0.02931 0.03565 72 2PY 0.02670 0.05484 -0.00932 0.00897 73 2PZ 0.04831 -0.03647 -0.00587 -0.00204 74 3S -1.09645 2.33072 -0.88886 -4.16294 75 3PX 0.18078 -0.12554 0.20850 0.77344 76 3PY -0.08656 -0.34539 0.04842 0.67695 77 3PZ -0.12306 0.01521 0.03880 -0.74791 78 4XX 0.57830 -1.02484 0.25397 0.51866 79 4YY 0.46572 -1.19590 0.31787 0.57712 80 4ZZ 0.56419 -1.02447 0.25477 0.51219 81 4XY -0.09378 0.01366 -0.04326 -0.10688 82 4XZ -0.08281 -0.00970 -0.03191 -0.06944 83 4YZ 0.06923 -0.02751 -0.00780 0.08634 84 10 H 1S -0.01084 -0.01438 0.02554 0.11460 85 2S 0.14904 -0.30748 0.15998 0.07351 86 11 H 1S -0.00067 0.00512 0.01188 0.14798 87 2S 0.12984 -0.27620 -0.02217 0.17400 88 12 C 1S 0.13472 0.29218 -0.07292 -0.16679 89 2S -0.69746 -1.32791 0.32228 0.39432 90 2PX -0.05676 -0.06277 0.02939 -0.03565 91 2PY -0.02665 0.05481 -0.00931 0.00901 92 2PZ 0.04825 0.03650 0.00588 0.00207 93 3S -1.09693 -2.33098 0.89016 4.16204 94 3PX 0.18099 0.12548 -0.20848 -0.77419 95 3PY 0.08639 -0.34523 0.04808 0.67715 96 3PZ -0.12246 -0.01537 -0.03909 0.74654 97 4XX 0.57916 1.02487 -0.25492 -0.51823 98 4YY 0.46643 1.19591 -0.31862 -0.57678 99 4ZZ 0.56462 1.02454 -0.25568 -0.51196 100 4XY 0.09385 0.01362 -0.04325 -0.10697 101 4XZ -0.08273 0.00972 0.03189 0.06954 102 4YZ -0.06901 -0.02770 -0.00773 0.08619 103 13 H 1S -0.00087 -0.00499 -0.01181 -0.14815 104 2S 0.13000 0.27650 0.02185 -0.17375 105 14 H 1S -0.01073 0.01433 -0.02548 -0.11440 106 2S 0.14913 0.30717 -0.16037 -0.07372 107 15 C 1S -0.08478 0.00016 0.00000 0.00002 108 2S 0.32001 -0.00084 0.00001 0.00006 109 2PX -0.05503 0.00004 -0.00001 0.00001 110 2PY 0.00002 -0.02585 0.04118 -0.07663 111 2PZ -0.00049 0.00004 0.00001 -0.00002 112 3S 0.63919 -0.00187 -0.00007 -0.00041 113 3PX 0.26693 -0.00058 -0.00001 -0.00022 114 3PY 0.00012 -0.07797 0.16549 -0.06317 115 3PZ 0.08164 0.00003 0.00009 0.00001 116 4XX -0.29184 0.00067 0.00000 -0.00002 117 4YY -0.30350 0.00068 -0.00001 0.00009 118 4ZZ -0.29292 0.00056 0.00001 0.00001 119 4XY -0.00001 -0.01235 0.00318 -0.01277 120 4XZ -0.01347 -0.00001 0.00000 0.00002 121 4YZ 0.00002 -0.01805 0.00543 -0.02453 122 16 C 1S 0.05613 -0.05642 0.34495 -0.18672 123 2S -0.03626 0.25656 -1.30559 -0.03756 124 2PX -0.01873 -0.02498 0.01396 -0.04216 125 2PY 0.01719 -0.01913 0.14027 -0.03377 126 2PZ 0.00817 0.03044 0.13189 -0.03941 127 3S -0.65037 0.52866 -4.33731 5.01914 128 3PX -0.01615 0.39994 0.28519 -0.44195 129 3PY 0.09167 -0.17801 -1.15192 1.07679 130 3PZ -0.23113 -0.24721 -1.00340 1.78264 131 4XX 0.10950 -0.19337 1.20309 -0.34146 132 4YY 0.13147 -0.26170 1.42565 -0.53704 133 4ZZ 0.14608 -0.21175 1.18773 -0.43924 134 4XY 0.02046 -0.01017 0.00027 -0.01061 135 4XZ -0.02260 0.02913 -0.00995 0.00121 136 4YZ 0.02186 0.02517 -0.05405 0.02107 137 17 C 1S 0.05594 0.05704 -0.34500 0.18643 138 2S -0.03531 -0.25898 1.30566 0.03851 139 2PX -0.01878 0.02510 -0.01403 0.04208 140 2PY -0.01709 -0.01915 0.14034 -0.03377 141 2PZ 0.00809 -0.03022 -0.13182 0.03924 142 3S -0.64745 -0.53265 4.33778 -5.01817 143 3PX -0.01776 -0.40005 -0.28486 0.44223 144 3PY -0.09204 -0.17834 -1.15242 1.07760 145 3PZ -0.22996 0.24622 1.00281 -1.78206 146 4XX 0.10882 0.19554 -1.20320 0.34036 147 4YY 0.13061 0.26365 -1.42571 0.53616 148 4ZZ 0.14536 0.21404 -1.18792 0.43823 149 4XY -0.02042 -0.01022 0.00032 -0.01060 150 4XZ -0.02269 -0.02920 0.00996 -0.00110 151 4YZ -0.02184 0.02519 -0.05420 0.02113 152 18 H 1S -0.03730 0.00014 -0.00001 0.00004 153 2S -0.16216 0.00022 -0.00001 0.00006 154 19 H 1S 0.00776 -0.07381 -0.07177 -0.02055 155 2S 0.02805 -0.28735 0.00746 0.23619 156 20 H 1S 0.00792 0.07366 0.07175 0.02063 157 2S 0.02813 0.28805 -0.00759 -0.23659 158 21 H 1S 0.03747 -0.00002 0.00001 0.00001 159 2S 0.01342 0.00006 0.00002 -0.00003 160 22 O 1S -0.00338 0.04418 -0.08802 0.13659 161 2S -0.03217 0.04033 -0.14841 0.37671 162 2PX -0.00785 0.03332 -0.03474 0.04278 163 2PY 0.00017 0.03223 -0.04625 0.05579 164 2PZ 0.02066 0.01179 0.02241 -0.01043 165 3S 0.11675 -0.38183 1.71577 -2.76751 166 3PX 0.08669 -0.01931 0.21977 -0.67896 167 3PY 0.00361 -0.05943 0.24104 -0.42755 168 3PZ -0.09536 -0.07069 -0.02359 0.19066 169 4XX -0.00601 0.17417 -0.33335 0.36652 170 4YY 0.02791 0.14663 -0.29888 0.43199 171 4ZZ -0.02989 0.16024 -0.31524 0.46941 172 4XY -0.02146 0.01298 -0.05541 -0.04003 173 4XZ -0.01340 -0.00952 0.11308 0.01218 174 4YZ 0.02242 -0.02489 0.04672 -0.00906 175 23 O 1S -0.00310 -0.04450 0.08803 -0.13668 176 2S -0.03172 -0.04092 0.14842 -0.37694 177 2PX -0.00776 -0.03345 0.03475 -0.04279 178 2PY -0.00030 0.03242 -0.04623 0.05577 179 2PZ 0.02063 -0.01175 -0.02246 0.01047 180 3S 0.11266 0.38711 -1.71595 2.76901 181 3PX 0.08604 0.01974 -0.21990 0.67931 182 3PY -0.00298 -0.06046 0.24097 -0.42754 183 3PZ -0.09505 0.07084 0.02382 -0.19117 184 4XX -0.00515 -0.17541 0.33337 -0.36668 185 4YY 0.02883 -0.14763 0.29885 -0.43236 186 4ZZ -0.02899 -0.16144 0.31535 -0.46967 187 4XY 0.02151 0.01295 -0.05534 -0.04010 188 4XZ -0.01334 0.00972 -0.11311 -0.01236 189 4YZ -0.02238 -0.02494 0.04669 -0.00896 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.06159 0.32502 3 2PX -0.00049 0.00181 0.36342 4 2PY 0.00058 0.00024 -0.00151 0.41333 5 2PZ -0.00130 -0.00659 -0.02986 -0.00094 0.39762 6 3S -0.16162 0.24438 -0.00225 0.01210 0.04595 7 3PX 0.00325 -0.00818 0.22328 -0.00821 0.04474 8 3PY 0.00170 -0.01285 -0.02257 0.13591 0.00024 9 3PZ -0.00709 0.02650 0.04745 -0.01027 0.12398 10 4XX -0.01249 -0.01250 0.00082 -0.00325 0.00346 11 4YY -0.01692 -0.00306 0.00075 0.01254 0.00403 12 4ZZ -0.01742 -0.00227 -0.00578 -0.01285 -0.00212 13 4XY -0.00128 0.00234 -0.00055 -0.00143 0.00883 14 4XZ 0.00374 -0.00798 -0.00169 0.00794 -0.00536 15 4YZ 0.00184 -0.00294 0.00999 0.00055 -0.01344 16 2 C 1S 0.01692 -0.03233 -0.00401 -0.07797 -0.00212 17 2S -0.03233 0.05431 0.00269 0.15975 0.00889 18 2PX -0.00399 0.00264 0.17634 0.00338 0.08039 19 2PY 0.07797 -0.15975 -0.00355 -0.31175 -0.00711 20 2PZ -0.00211 0.00887 0.08038 0.00703 0.05052 21 3S -0.00529 0.03378 0.05244 0.13018 -0.01850 22 3PX -0.00217 0.00459 0.12753 -0.01002 0.05021 23 3PY 0.01333 -0.04229 -0.00840 -0.09268 -0.00247 24 3PZ 0.00198 -0.01028 0.03830 0.01933 0.05852 25 4XX 0.00236 -0.00503 -0.00160 -0.00702 0.00056 26 4YY -0.00668 0.01180 -0.00003 0.00554 -0.00112 27 4ZZ 0.00304 -0.00672 0.00028 -0.01087 -0.00005 28 4XY -0.00008 0.00011 -0.01358 0.00045 0.00026 29 4XZ -0.00048 0.00127 0.00059 0.00228 0.00061 30 4YZ 0.00018 0.00045 0.00002 0.00157 -0.01298 31 3 C 1S -0.00342 0.00815 0.00516 0.01256 -0.00252 32 2S 0.00802 -0.01988 -0.01445 -0.03328 0.00779 33 2PX -0.00172 0.00479 -0.02582 0.00433 -0.01379 34 2PY -0.01132 0.02668 0.00557 0.03314 -0.00494 35 2PZ 0.00913 -0.02981 -0.02079 -0.03491 0.01227 36 3S 0.00717 -0.01960 -0.02327 -0.02827 0.04656 37 3PX -0.00302 0.00421 -0.02813 0.01661 -0.01668 38 3PY -0.00322 0.00943 0.01000 -0.00440 -0.00294 39 3PZ 0.00560 -0.01570 -0.03674 -0.02508 0.01450 40 4XX 0.00026 -0.00046 -0.00142 -0.00176 -0.00015 41 4YY -0.00184 0.00422 0.00004 0.00966 -0.00141 42 4ZZ 0.00090 -0.00201 0.00383 -0.00314 0.00243 43 4XY -0.00023 0.00059 -0.00218 0.00170 -0.00157 44 4XZ -0.00041 0.00073 0.00834 0.00070 0.00444 45 4YZ 0.00132 -0.00237 -0.00040 -0.00740 0.00052 46 4 C 1S 0.01799 -0.03645 -0.01665 0.03640 0.07117 47 2S -0.03364 0.06377 0.03506 -0.07684 -0.14284 48 2PX 0.01868 -0.04191 0.13624 0.02537 0.13706 49 2PY -0.03759 0.07471 0.00574 -0.04820 -0.14643 50 2PZ -0.06770 0.14078 0.17350 -0.15370 -0.16934 51 3S -0.01034 0.03863 0.01033 -0.05253 -0.16316 52 3PX 0.00026 -0.00332 0.10264 0.00914 0.06068 53 3PY -0.01004 0.02693 -0.01652 -0.00377 -0.06382 54 3PZ -0.01403 0.03783 0.09181 -0.06934 -0.04825 55 4XX 0.00248 -0.00538 -0.00891 0.00235 0.00596 56 4YY 0.00155 -0.00326 -0.00029 0.01207 0.00177 57 4ZZ -0.00420 0.00722 0.00639 -0.00851 0.00443 58 4XY 0.00156 -0.00308 0.00407 -0.00039 0.00527 59 4XZ 0.00213 -0.00392 0.01035 0.00293 0.00377 60 4YZ -0.00421 0.00840 0.00519 0.00338 -0.00905 61 5 H 1S -0.06072 0.11399 -0.11471 -0.13277 0.19837 62 2S -0.01370 0.02633 -0.10656 -0.11778 0.18447 63 6 H 1S 0.01244 -0.02532 0.00577 -0.04280 -0.02159 64 2S 0.01478 -0.02491 0.02258 -0.08390 -0.04711 65 7 H 1S -0.00846 0.01861 0.00227 0.03517 -0.00159 66 2S -0.01192 0.02565 -0.00235 0.06907 -0.01110 67 8 H 1S 0.01176 -0.02412 -0.00318 0.03566 0.02587 68 2S 0.01270 -0.02431 0.00518 0.07155 0.04318 69 9 C 1S -0.00255 0.00488 0.00700 0.00338 -0.00234 70 2S 0.00450 -0.00821 -0.01809 -0.00651 0.00174 71 2PX -0.00593 0.00885 0.02339 0.01767 0.00415 72 2PY -0.00383 0.00885 -0.00964 -0.01108 -0.02805 73 2PZ 0.00447 -0.00850 -0.02132 -0.01545 -0.00444 74 3S 0.01238 -0.02381 -0.03192 -0.02463 0.01170 75 3PX -0.00426 0.00667 0.00832 0.02101 0.00363 76 3PY -0.00323 0.00794 -0.02328 -0.00672 -0.02892 77 3PZ 0.00227 -0.00423 -0.00675 -0.00990 -0.00120 78 4XX 0.00011 -0.00014 0.00125 -0.00142 0.00014 79 4YY -0.00015 0.00033 -0.00210 0.00189 -0.00001 80 4ZZ -0.00016 0.00008 0.00035 -0.00085 -0.00041 81 4XY 0.00017 -0.00068 0.00066 -0.00031 0.00102 82 4XZ -0.00032 0.00060 0.00104 0.00122 0.00071 83 4YZ -0.00015 0.00067 0.00010 -0.00100 -0.00102 84 10 H 1S -0.00060 0.00042 -0.00062 0.00279 -0.00087 85 2S -0.00113 0.00020 0.00563 0.00476 0.00526 86 11 H 1S -0.00102 0.00114 0.00866 -0.00113 0.00059 87 2S -0.00141 0.00202 0.03321 -0.00638 0.01035 88 12 C 1S -0.00305 0.00575 0.00984 -0.00204 -0.00884 89 2S 0.00636 -0.01554 -0.02420 0.00660 0.02326 90 2PX -0.00777 0.02085 -0.00550 -0.00339 -0.04206 91 2PY -0.00155 0.00402 0.00749 0.00339 -0.00450 92 2PZ 0.01196 -0.03063 -0.02623 0.01197 0.03200 93 3S 0.00750 -0.01399 -0.07516 -0.00793 0.02500 94 3PX -0.00543 0.01339 -0.00471 0.01097 -0.04155 95 3PY -0.00353 0.00823 0.02127 0.00360 -0.01209 96 3PZ 0.00712 -0.01494 -0.00469 0.00311 0.02260 97 4XX 0.00035 -0.00105 -0.00702 0.00037 -0.00253 98 4YY 0.00060 -0.00149 -0.00106 0.00165 0.00324 99 4ZZ -0.00191 0.00375 0.00888 -0.00371 -0.00403 100 4XY 0.00038 -0.00100 0.00092 0.00163 0.00299 101 4XZ 0.00061 -0.00129 -0.00323 0.00165 0.00343 102 4YZ -0.00035 0.00111 -0.00104 -0.00042 -0.00226 103 13 H 1S 0.00181 -0.00306 -0.03517 0.00231 -0.01178 104 2S 0.00194 -0.00334 -0.02810 -0.00221 -0.00874 105 14 H 1S -0.00783 0.01868 0.02626 -0.01469 -0.01848 106 2S -0.01119 0.02695 0.07035 -0.02199 -0.02826 107 15 C 1S -0.00072 0.00109 -0.00529 0.00079 -0.00101 108 2S 0.00082 -0.00268 0.01526 -0.00269 0.00301 109 2PX 0.00078 -0.00178 0.00746 -0.00258 -0.00085 110 2PY 0.00006 -0.00006 0.00211 0.00005 0.00269 111 2PZ 0.00245 -0.00481 0.01833 0.00051 0.00020 112 3S 0.00366 -0.00335 0.02865 0.00112 0.00505 113 3PX 0.00268 -0.00128 -0.01958 0.00338 -0.00694 114 3PY 0.00043 -0.00053 0.00581 -0.00006 -0.00039 115 3PZ 0.00079 -0.00293 0.02266 0.00256 0.00026 116 4XX -0.00053 0.00014 -0.00228 0.00049 -0.00053 117 4YY -0.00012 0.00013 -0.00077 0.00021 -0.00049 118 4ZZ 0.00020 0.00017 0.00155 -0.00044 0.00020 119 4XY 0.00003 0.00031 -0.00151 0.00008 -0.00085 120 4XZ -0.00029 0.00019 -0.00151 0.00022 -0.00060 121 4YZ 0.00003 0.00053 -0.00179 -0.00002 -0.00096 122 16 C 1S -0.00166 0.00116 -0.00417 0.00083 -0.00393 123 2S 0.00180 -0.00602 0.01243 0.00013 0.01721 124 2PX 0.00484 -0.01380 0.01314 -0.00386 0.02142 125 2PY -0.00044 0.00088 -0.00840 0.00409 -0.00208 126 2PZ 0.00667 -0.02033 -0.00037 0.00084 0.02030 127 3S 0.00493 0.00654 0.02668 -0.01262 -0.00772 128 3PX 0.00487 -0.01780 0.01827 -0.00411 0.04004 129 3PY -0.00262 0.01393 0.00437 -0.00273 -0.02383 130 3PZ 0.00710 -0.00705 0.01506 -0.00149 0.00366 131 4XX 0.00003 -0.00027 -0.00261 0.00023 0.00025 132 4YY -0.00020 -0.00036 0.00225 0.00039 0.00211 133 4ZZ -0.00108 0.00087 -0.00294 -0.00001 -0.00330 134 4XY 0.00006 0.00018 0.00513 -0.00105 0.00184 135 4XZ -0.00025 0.00052 -0.00626 0.00017 -0.00395 136 4YZ -0.00004 0.00038 0.00560 -0.00101 0.00269 137 17 C 1S -0.00108 0.00300 -0.01071 0.00246 -0.00776 138 2S 0.00162 -0.00286 0.02644 -0.00472 0.01445 139 2PX 0.00376 -0.00775 0.07706 -0.01632 0.04685 140 2PY -0.00055 0.00090 0.00722 -0.00548 -0.00144 141 2PZ 0.00435 -0.00757 0.08486 -0.01602 0.04884 142 3S 0.00590 -0.02381 0.03580 -0.00770 0.05508 143 3PX 0.00210 -0.00064 0.07320 -0.02079 0.03160 144 3PY -0.00130 0.00890 0.03411 -0.00981 -0.00179 145 3PZ 0.00272 -0.00976 0.05444 -0.00600 0.04591 146 4XX 0.00004 0.00004 0.00224 -0.00073 0.00086 147 4YY -0.00011 0.00012 0.00039 0.00063 0.00070 148 4ZZ -0.00034 0.00064 -0.00370 0.00032 -0.00267 149 4XY -0.00023 0.00065 -0.00020 0.00009 -0.00080 150 4XZ 0.00011 0.00006 -0.00009 -0.00044 -0.00056 151 4YZ -0.00014 0.00084 0.00035 -0.00013 -0.00087 152 18 H 1S 0.00160 -0.00231 0.01192 -0.00234 0.00199 153 2S 0.00222 -0.00036 -0.02027 -0.00633 0.00004 154 19 H 1S -0.00134 0.00450 0.02321 -0.00432 0.00549 155 2S -0.00290 0.01156 0.03417 -0.00321 -0.00534 156 20 H 1S -0.00059 -0.00037 -0.01573 0.00209 -0.00770 157 2S -0.00095 -0.00234 -0.04509 0.01334 -0.01191 158 21 H 1S -0.00099 0.00045 -0.00893 0.00193 -0.00135 159 2S -0.00075 0.00026 -0.03013 0.00613 -0.01031 160 22 O 1S -0.00040 0.00200 -0.00489 -0.00056 -0.00287 161 2S 0.00128 -0.00313 0.01313 0.00158 0.00446 162 2PX 0.00145 -0.01407 0.02666 0.00201 0.01632 163 2PY 0.00064 0.00136 0.00380 -0.00520 0.00397 164 2PZ -0.00076 -0.01552 0.01283 0.00611 0.00089 165 3S -0.00104 -0.01030 0.02306 0.00009 0.02535 166 3PX 0.00039 -0.01018 0.01760 0.00162 0.01471 167 3PY 0.00000 -0.00125 0.01021 -0.00464 0.01008 168 3PZ -0.00082 -0.00898 0.00596 0.00456 -0.00416 169 4XX 0.00012 -0.00036 -0.00019 0.00038 0.00001 170 4YY -0.00014 0.00039 0.00186 -0.00006 0.00012 171 4ZZ -0.00027 0.00128 -0.00068 -0.00004 -0.00170 172 4XY 0.00006 -0.00070 0.00058 0.00022 0.00102 173 4XZ -0.00015 0.00023 -0.00269 0.00004 -0.00095 174 4YZ 0.00001 -0.00071 0.00168 0.00013 0.00027 175 23 O 1S 0.00034 -0.00021 -0.00091 0.00027 -0.00033 176 2S 0.00025 -0.00066 0.00068 0.00111 0.00168 177 2PX -0.00112 0.00232 -0.02198 0.00000 -0.01267 178 2PY -0.00055 0.00149 -0.00690 0.00366 -0.00151 179 2PZ -0.00240 0.00416 -0.03227 0.00287 -0.01573 180 3S -0.00485 0.00595 0.01291 -0.00738 -0.00361 181 3PX -0.00171 0.00401 -0.02122 -0.00010 -0.01617 182 3PY 0.00121 -0.00028 -0.01450 0.00542 -0.00369 183 3PZ -0.00279 0.00376 -0.03612 0.00411 -0.01665 184 4XX 0.00056 -0.00029 0.00166 0.00010 0.00124 185 4YY 0.00027 -0.00029 0.00077 0.00043 0.00086 186 4ZZ 0.00046 -0.00017 -0.00328 0.00101 -0.00151 187 4XY 0.00007 -0.00010 0.00054 0.00006 0.00052 188 4XZ 0.00002 0.00004 -0.00066 0.00004 -0.00027 189 4YZ 0.00015 0.00002 0.00030 -0.00002 0.00001 6 7 8 9 10 6 3S 0.24264 7 3PX 0.00219 0.15162 8 3PY 0.00679 -0.01692 0.05598 9 3PZ 0.02020 0.04904 -0.01029 0.06052 10 4XX -0.00819 0.00108 -0.00054 0.00025 0.00073 11 4YY -0.00263 0.00106 0.00293 0.00081 0.00010 12 4ZZ -0.00057 -0.00318 -0.00273 -0.00107 0.00023 13 4XY 0.00482 0.00137 0.00037 0.00252 -0.00014 14 4XZ -0.00661 -0.00143 0.00264 -0.00247 0.00008 15 4YZ -0.00580 0.00390 -0.00027 -0.00193 -0.00002 16 2 C 1S -0.00529 -0.00217 -0.01334 0.00198 0.00236 17 2S 0.03380 0.00461 0.04230 -0.01028 -0.00503 18 2PX 0.05246 0.12756 0.00834 0.03828 -0.00159 19 2PY -0.13019 0.00994 -0.09269 -0.01937 0.00702 20 2PZ -0.01852 0.05019 0.00242 0.05851 0.00056 21 3S -0.00852 0.02713 0.01997 -0.00119 -0.00381 22 3PX 0.02716 0.09096 0.00031 0.03521 -0.00109 23 3PY -0.01996 -0.00034 -0.01910 -0.01041 0.00168 24 3PZ -0.00118 0.03523 0.01038 0.02965 0.00011 25 4XX -0.00380 -0.00110 -0.00168 0.00011 0.00030 26 4YY 0.01117 -0.00074 0.00257 0.00073 -0.00042 27 4ZZ -0.00814 0.00085 -0.00468 0.00049 0.00033 28 4XY 0.00187 -0.00851 0.00161 -0.00277 -0.00008 29 4XZ 0.00257 0.00082 0.00084 0.00068 0.00001 30 4YZ -0.00441 -0.00244 -0.00017 -0.00293 -0.00011 31 3 C 1S -0.00416 -0.00124 0.00435 0.00895 -0.00016 32 2S -0.01474 -0.00649 -0.01404 -0.00691 0.00034 33 2PX -0.00442 -0.03467 0.00950 -0.00895 -0.00095 34 2PY 0.08297 -0.00042 0.04723 0.00379 -0.00029 35 2PZ 0.03881 -0.00001 0.01131 -0.04336 -0.00111 36 3S -0.00582 0.00015 -0.01313 0.00604 0.00077 37 3PX 0.01261 -0.02682 0.01742 -0.01419 -0.00137 38 3PY 0.02467 0.00113 0.00855 0.00183 -0.00004 39 3PZ 0.02134 -0.01874 0.00885 -0.02251 -0.00030 40 4XX -0.00229 -0.00076 -0.00196 0.00046 0.00012 41 4YY 0.00631 -0.00054 0.00491 0.00001 -0.00018 42 4ZZ -0.00209 0.00302 -0.00129 0.00089 0.00000 43 4XY 0.00061 -0.00110 0.00023 -0.00111 -0.00007 44 4XZ 0.00269 0.00654 0.00044 0.00323 -0.00005 45 4YZ -0.00460 -0.00034 -0.00278 0.00180 0.00020 46 4 C 1S 0.01277 0.00591 0.00757 0.00345 0.00163 47 2S 0.01321 -0.00208 -0.01632 -0.02951 -0.00326 48 2PX -0.01368 0.09326 0.00712 0.04968 0.00643 49 2PY 0.08600 -0.01790 0.00802 -0.04736 -0.00212 50 2PZ 0.06540 0.07455 -0.08463 -0.01063 -0.00394 51 3S -0.02936 -0.01837 -0.00736 -0.02740 -0.00337 52 3PX -0.00062 0.06814 -0.00812 0.03053 0.00278 53 3PY 0.01337 -0.01908 0.00368 -0.01548 -0.00138 54 3PZ 0.00583 0.04185 -0.04058 0.00380 0.00018 55 4XX -0.00138 -0.00479 0.00224 -0.00014 0.00028 56 4YY -0.00533 -0.00010 0.00298 0.00079 -0.00007 57 4ZZ 0.00809 0.00511 -0.00382 0.00264 -0.00011 58 4XY -0.00240 0.00298 0.00025 0.00203 0.00022 59 4XZ -0.00251 0.00777 0.00015 0.00296 0.00008 60 4YZ 0.00507 0.00133 -0.00007 -0.00156 -0.00039 61 5 H 1S 0.11578 -0.04013 -0.03896 0.05655 -0.00180 62 2S 0.05406 -0.03440 -0.02732 0.04067 0.00105 63 6 H 1S -0.06096 -0.00056 -0.02087 0.00389 0.00091 64 2S -0.06667 0.00455 -0.03652 0.00402 0.00158 65 7 H 1S 0.05300 -0.00003 0.03214 0.00201 -0.00044 66 2S 0.05811 -0.00482 0.04574 -0.00257 -0.00116 67 8 H 1S -0.05311 0.00106 0.00119 0.01395 -0.00060 68 2S -0.04920 0.00731 0.00799 0.01957 -0.00026 69 9 C 1S 0.01248 0.00587 0.00317 -0.00123 -0.00038 70 2S -0.02236 -0.01416 -0.00523 0.00108 0.00064 71 2PX 0.06961 0.03361 0.01419 -0.01596 -0.00049 72 2PY 0.01787 -0.01179 -0.00790 -0.01685 0.00010 73 2PZ -0.03538 -0.01574 -0.02165 -0.00133 0.00080 74 3S -0.05646 -0.02647 -0.02063 0.00194 0.00192 75 3PX 0.03816 0.01493 0.01105 -0.00910 -0.00037 76 3PY 0.01495 -0.02085 0.00083 -0.01718 0.00003 77 3PZ -0.01632 -0.00660 -0.01150 -0.00084 0.00042 78 4XX -0.00087 0.00171 -0.00214 0.00058 0.00006 79 4YY 0.00088 -0.00173 0.00176 -0.00001 0.00000 80 4ZZ 0.00216 -0.00007 0.00069 -0.00136 -0.00008 81 4XY 0.00155 0.00141 0.00023 -0.00084 0.00004 82 4XZ 0.00247 0.00137 0.00080 0.00025 0.00001 83 4YZ 0.00070 0.00015 -0.00128 -0.00051 -0.00007 84 10 H 1S 0.01455 -0.00267 0.01181 -0.00441 -0.00018 85 2S 0.02244 0.00198 0.01608 -0.00485 -0.00044 86 11 H 1S 0.02435 0.01615 -0.00459 -0.00855 0.00034 87 2S 0.02282 0.03608 -0.00885 0.00294 0.00026 88 12 C 1S 0.00498 0.00819 -0.00493 -0.00282 -0.00098 89 2S -0.01001 -0.01796 0.00984 0.00389 0.00167 90 2PX -0.01022 -0.01467 -0.01904 0.00186 -0.00170 91 2PY -0.01177 0.00637 0.00541 0.00911 -0.00109 92 2PZ -0.03451 -0.02452 0.03374 0.01132 0.00327 93 3S 0.01484 -0.05349 0.01986 -0.01203 0.00211 94 3PX -0.00861 -0.01249 -0.00466 -0.00425 -0.00127 95 3PY 0.00718 0.01461 0.00666 0.00408 -0.00098 96 3PZ -0.00787 -0.00632 0.01510 0.00469 0.00182 97 4XX -0.00105 -0.00469 0.00163 -0.00118 -0.00005 98 4YY -0.00246 -0.00024 0.00014 0.00103 0.00005 99 4ZZ 0.00364 0.00503 -0.00307 -0.00061 -0.00008 100 4XY 0.00146 0.00170 0.00118 0.00004 0.00004 101 4XZ -0.00119 -0.00145 -0.00019 0.00109 0.00001 102 4YZ 0.00088 -0.00045 -0.00139 -0.00100 -0.00012 103 13 H 1S -0.01730 -0.03148 0.00175 0.00129 0.00027 104 2S -0.01791 -0.02121 -0.00004 0.00603 -0.00046 105 14 H 1S 0.02426 0.01829 -0.02400 -0.00801 -0.00105 106 2S 0.02858 0.04464 -0.03128 -0.00484 -0.00112 107 15 C 1S 0.00277 -0.00433 -0.00069 -0.00204 -0.00038 108 2S 0.00070 0.01184 -0.00023 0.00370 0.00033 109 2PX 0.00111 0.00796 -0.00117 0.00207 0.00051 110 2PY -0.00607 -0.00036 -0.00191 0.00276 -0.00012 111 2PZ -0.01425 0.01195 0.00311 0.00435 0.00119 112 3S 0.00049 0.02299 -0.00016 0.00798 0.00015 113 3PX 0.00187 -0.01384 0.00186 -0.00745 0.00028 114 3PY -0.00593 0.00267 -0.00149 0.00332 0.00009 115 3PZ 0.00158 0.01128 0.00231 -0.00137 0.00068 116 4XX 0.00201 -0.00222 0.00029 -0.00179 0.00003 117 4YY 0.00062 -0.00089 0.00002 -0.00067 -0.00006 118 4ZZ -0.00253 0.00198 -0.00022 0.00197 0.00000 119 4XY -0.00127 -0.00106 -0.00020 -0.00001 -0.00009 120 4XZ 0.00015 -0.00128 0.00017 -0.00073 -0.00001 121 4YZ -0.00150 -0.00111 -0.00004 0.00054 -0.00006 122 16 C 1S 0.00368 -0.00602 0.00447 -0.00517 -0.00066 123 2S -0.00313 0.01417 -0.00325 0.01225 0.00061 124 2PX 0.01191 0.02800 0.00272 0.01202 -0.00165 125 2PY -0.01001 -0.01608 0.00837 -0.00315 -0.00002 126 2PZ -0.00184 0.01597 0.01338 0.01786 -0.00129 127 3S 0.00824 0.02426 -0.00305 0.01344 -0.00039 128 3PX 0.00965 0.02837 0.00389 0.01603 -0.00034 129 3PY 0.00629 -0.00537 -0.00100 -0.00733 -0.00002 130 3PZ 0.00081 0.01969 0.00403 0.01212 -0.00117 131 4XX -0.00236 -0.00087 0.00058 0.00140 -0.00008 132 4YY -0.00038 0.00145 -0.00027 0.00071 0.00003 133 4ZZ 0.00304 -0.00288 0.00024 -0.00319 0.00001 134 4XY -0.00173 0.00372 -0.00116 0.00274 0.00002 135 4XZ -0.00070 -0.00417 0.00096 -0.00185 -0.00020 136 4YZ -0.00044 0.00507 -0.00192 0.00279 0.00003 137 17 C 1S -0.00068 -0.00773 -0.00063 -0.00504 -0.00006 138 2S -0.00073 0.01822 -0.00175 0.00987 0.00021 139 2PX -0.02260 0.06757 -0.02087 0.04931 -0.00010 140 2PY 0.01519 0.01241 -0.00247 0.00029 -0.00040 141 2PZ -0.02332 0.07816 -0.02593 0.04850 0.00031 142 3S -0.02227 0.03456 -0.00908 0.02589 0.00075 143 3PX -0.01466 0.05818 -0.01998 0.03718 -0.00007 144 3PY 0.00899 0.02674 -0.00699 0.01056 -0.00014 145 3PZ -0.01216 0.05310 -0.01334 0.03474 0.00036 146 4XX -0.00077 0.00221 -0.00093 0.00121 0.00002 147 4YY 0.00033 0.00014 0.00067 0.00057 0.00000 148 4ZZ 0.00090 -0.00317 0.00010 -0.00225 -0.00002 149 4XY -0.00060 -0.00114 -0.00032 -0.00014 0.00009 150 4XZ -0.00226 0.00001 -0.00094 0.00079 0.00003 151 4YZ -0.00037 -0.00041 -0.00087 -0.00062 0.00009 152 18 H 1S -0.01362 0.01159 0.00062 0.00848 0.00064 153 2S -0.02224 -0.00691 -0.00108 0.00880 0.00021 154 19 H 1S 0.00827 0.01881 -0.01311 0.00262 0.00069 155 2S 0.00976 0.02116 -0.01616 -0.00040 0.00069 156 20 H 1S 0.01335 -0.01325 0.00866 -0.00929 -0.00039 157 2S 0.01742 -0.03323 0.01744 -0.01866 -0.00061 158 21 H 1S 0.00665 -0.00961 0.00133 -0.00674 -0.00012 159 2S 0.01056 -0.02844 0.00407 -0.01852 0.00017 160 22 O 1S 0.00489 -0.00064 -0.00020 -0.00270 -0.00013 161 2S -0.01363 0.00344 -0.00080 0.00771 0.00054 162 2PX 0.02697 0.01020 0.00306 -0.01111 0.00269 163 2PY 0.00630 0.01011 -0.00192 0.00944 0.00040 164 2PZ 0.05887 -0.00542 0.01075 -0.04172 0.00201 165 3S -0.01446 0.00855 -0.00021 0.00974 0.00095 166 3PX 0.02287 0.00577 0.00221 -0.01067 0.00203 167 3PY 0.00362 0.01272 -0.00189 0.00950 0.00038 168 3PZ 0.03955 -0.00878 0.00651 -0.03164 0.00158 169 4XX 0.00096 0.00025 0.00032 -0.00011 -0.00003 170 4YY 0.00037 0.00165 -0.00017 0.00097 0.00001 171 4ZZ -0.00041 -0.00065 -0.00041 -0.00027 -0.00001 172 4XY 0.00094 0.00017 0.00034 -0.00028 0.00013 173 4XZ 0.00099 -0.00182 0.00047 -0.00109 -0.00007 174 4YZ 0.00221 0.00089 0.00028 -0.00113 0.00008 175 23 O 1S -0.00424 -0.00108 -0.00031 0.00230 0.00013 176 2S 0.01273 0.00207 0.00219 -0.00609 -0.00050 177 2PX 0.00873 -0.01949 0.00156 -0.01632 0.00013 178 2PY -0.00449 -0.00550 0.00350 0.00194 -0.00004 179 2PZ -0.00470 -0.03476 -0.00097 -0.01229 -0.00022 180 3S 0.01455 0.00491 -0.00039 -0.00581 -0.00068 181 3PX 0.00549 -0.02064 0.00186 -0.01441 -0.00007 182 3PY -0.00486 -0.01013 0.00349 -0.00114 -0.00005 183 3PZ 0.00077 -0.03509 0.00228 -0.01582 -0.00019 184 4XX -0.00024 0.00165 -0.00051 0.00096 -0.00001 185 4YY 0.00045 0.00083 0.00010 0.00028 0.00000 186 4ZZ -0.00025 -0.00234 0.00086 -0.00118 -0.00001 187 4XY 0.00012 0.00066 0.00007 0.00049 -0.00002 188 4XZ -0.00068 -0.00037 -0.00040 0.00014 0.00001 189 4YZ 0.00011 0.00029 0.00014 -0.00003 0.00001 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00051 0.00107 13 4XY -0.00010 0.00022 0.00080 14 4XZ 0.00031 -0.00016 -0.00004 0.00070 15 4YZ 0.00004 -0.00009 -0.00037 0.00036 0.00133 16 2 C 1S -0.00668 0.00304 0.00007 -0.00048 -0.00018 17 2S 0.01180 -0.00672 -0.00010 0.00127 -0.00044 18 2PX -0.00004 0.00028 0.01358 0.00059 -0.00002 19 2PY -0.00554 0.01087 0.00044 -0.00228 0.00157 20 2PZ -0.00113 -0.00004 -0.00026 0.00061 0.01298 21 3S 0.01117 -0.00814 -0.00187 0.00257 0.00441 22 3PX -0.00074 0.00085 0.00852 0.00082 0.00244 23 3PY -0.00257 0.00467 0.00160 -0.00085 -0.00017 24 3PZ 0.00073 0.00049 0.00276 0.00068 0.00293 25 4XX -0.00042 0.00033 0.00008 0.00001 0.00011 26 4YY -0.00017 -0.00011 0.00011 -0.00015 0.00006 27 4ZZ -0.00011 0.00032 -0.00027 -0.00006 -0.00004 28 4XY -0.00011 0.00027 0.00030 0.00010 -0.00051 29 4XZ -0.00015 -0.00006 -0.00010 0.00002 -0.00022 30 4YZ -0.00006 0.00004 -0.00051 0.00022 0.00087 31 3 C 1S -0.00103 0.00004 -0.00036 0.00025 0.00202 32 2S 0.00209 -0.00018 0.00082 -0.00047 -0.00425 33 2PX -0.00249 0.00180 0.00704 0.00157 0.00516 34 2PY -0.00426 0.00073 0.00032 0.00064 0.00608 35 2PZ 0.00238 0.00265 0.00783 -0.00025 -0.00550 36 3S 0.00178 0.00033 0.00039 -0.00107 -0.00700 37 3PX -0.00127 0.00175 0.00546 0.00189 0.00258 38 3PY -0.00121 -0.00037 0.00068 0.00029 0.00330 39 3PZ -0.00035 0.00244 0.00502 -0.00034 -0.00233 40 4XX -0.00011 0.00001 -0.00034 -0.00002 0.00012 41 4YY -0.00005 -0.00023 -0.00002 0.00011 0.00015 42 4ZZ 0.00017 0.00009 0.00028 0.00002 0.00014 43 4XY 0.00010 -0.00001 -0.00017 0.00005 -0.00020 44 4XZ -0.00011 0.00004 0.00040 0.00007 0.00012 45 4YZ -0.00035 0.00029 -0.00014 -0.00005 0.00026 46 4 C 1S 0.00121 -0.00344 0.00174 0.00189 -0.00475 47 2S -0.00325 0.00626 -0.00344 -0.00380 0.00878 48 2PX 0.00101 -0.00537 -0.00468 -0.00862 -0.00518 49 2PY -0.01298 0.00852 0.00069 -0.00418 -0.00229 50 2PZ -0.00340 -0.00384 -0.00554 -0.00361 0.00841 51 3S -0.00262 0.00717 -0.00320 -0.00087 0.01072 52 3PX 0.00163 -0.00463 -0.00401 -0.00450 -0.00186 53 3PY -0.00408 0.00327 0.00028 -0.00020 -0.00055 54 3PZ -0.00087 -0.00351 -0.00417 -0.00251 0.00324 55 4XX -0.00018 0.00016 0.00023 0.00015 -0.00055 56 4YY 0.00092 -0.00064 -0.00014 0.00047 0.00035 57 4ZZ -0.00041 0.00009 0.00024 -0.00039 -0.00029 58 4XY 0.00008 -0.00007 0.00000 -0.00021 0.00002 59 4XZ 0.00025 -0.00026 0.00021 0.00031 0.00030 60 4YZ 0.00012 -0.00036 -0.00020 0.00003 0.00041 61 5 H 1S -0.00369 0.00494 0.00646 -0.00807 -0.01184 62 2S -0.00320 0.00544 0.00613 -0.00591 -0.01138 63 6 H 1S 0.00186 0.00082 -0.00441 0.00000 0.00763 64 2S -0.00141 0.00207 -0.00466 -0.00043 0.00811 65 7 H 1S -0.00130 -0.00064 -0.00023 0.00039 0.00182 66 2S -0.00118 -0.00078 0.00037 0.00097 0.00228 67 8 H 1S 0.00793 -0.00349 -0.00137 0.00270 0.00524 68 2S 0.00859 -0.00615 -0.00141 0.00334 0.00307 69 9 C 1S -0.00018 0.00013 0.00024 0.00007 -0.00013 70 2S 0.00035 -0.00028 -0.00063 -0.00011 0.00062 71 2PX 0.00026 -0.00024 -0.00068 -0.00010 -0.00126 72 2PY -0.00182 0.00127 -0.00109 -0.00049 -0.00002 73 2PZ -0.00075 0.00007 -0.00084 -0.00046 0.00076 74 3S 0.00215 -0.00218 -0.00313 -0.00074 0.00090 75 3PX 0.00049 -0.00051 -0.00052 -0.00014 -0.00146 76 3PY -0.00219 0.00157 -0.00088 -0.00068 0.00000 77 3PZ -0.00025 -0.00027 -0.00013 -0.00023 0.00076 78 4XX 0.00001 -0.00004 -0.00036 -0.00004 -0.00012 79 4YY -0.00009 0.00002 0.00003 0.00000 0.00009 80 4ZZ 0.00003 0.00008 0.00036 0.00002 -0.00009 81 4XY -0.00007 0.00015 -0.00005 -0.00017 -0.00022 82 4XZ -0.00005 0.00000 -0.00012 0.00000 0.00008 83 4YZ 0.00002 -0.00008 0.00005 0.00012 0.00017 84 10 H 1S 0.00010 0.00058 0.00104 -0.00002 -0.00066 85 2S -0.00012 0.00103 0.00297 0.00001 -0.00107 86 11 H 1S -0.00027 0.00003 -0.00188 -0.00066 -0.00074 87 2S -0.00052 0.00047 -0.00176 -0.00072 -0.00086 88 12 C 1S 0.00075 -0.00098 0.00016 0.00102 0.00091 89 2S -0.00154 0.00150 -0.00019 -0.00218 -0.00193 90 2PX 0.00304 -0.00433 0.00107 0.00557 0.00337 91 2PY 0.00117 -0.00113 0.00139 0.00178 0.00224 92 2PZ -0.00264 0.00325 -0.00069 -0.00449 -0.00242 93 3S -0.00428 0.00294 0.00065 -0.00315 -0.00360 94 3PX 0.00170 -0.00205 0.00010 0.00319 0.00271 95 3PY -0.00023 0.00019 0.00123 0.00096 0.00219 96 3PZ -0.00134 0.00089 -0.00027 -0.00234 -0.00141 97 4XX -0.00020 0.00045 0.00022 0.00019 -0.00001 98 4YY 0.00035 -0.00027 -0.00008 0.00009 0.00004 99 4ZZ -0.00006 -0.00024 -0.00024 -0.00016 0.00019 100 4XY 0.00010 0.00004 -0.00007 -0.00014 -0.00004 101 4XZ 0.00022 -0.00019 0.00017 0.00031 -0.00009 102 4YZ -0.00005 -0.00001 0.00005 0.00016 0.00002 103 13 H 1S -0.00011 0.00012 0.00102 0.00165 0.00018 104 2S -0.00014 0.00121 0.00241 0.00262 0.00062 105 14 H 1S 0.00028 -0.00148 -0.00073 0.00072 0.00061 106 2S 0.00047 -0.00273 -0.00153 0.00032 0.00189 107 15 C 1S -0.00006 -0.00010 -0.00008 -0.00019 -0.00006 108 2S -0.00015 0.00010 0.00037 0.00028 0.00022 109 2PX -0.00003 0.00043 0.00010 0.00026 0.00010 110 2PY -0.00019 -0.00025 -0.00010 -0.00022 -0.00022 111 2PZ -0.00013 -0.00055 0.00020 0.00001 0.00046 112 3S -0.00003 0.00026 0.00081 0.00058 0.00051 113 3PX -0.00006 -0.00010 -0.00066 0.00011 -0.00032 114 3PY 0.00013 -0.00030 -0.00045 -0.00012 0.00010 115 3PZ -0.00010 -0.00122 0.00029 -0.00011 0.00055 116 4XX -0.00003 -0.00015 -0.00008 0.00000 -0.00003 117 4YY -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 118 4ZZ 0.00005 0.00020 0.00005 0.00001 0.00000 119 4XY -0.00001 0.00010 0.00011 0.00000 0.00005 120 4XZ -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 121 4YZ 0.00003 0.00014 0.00012 0.00002 0.00005 122 16 C 1S -0.00014 -0.00095 -0.00079 -0.00040 -0.00017 123 2S -0.00023 0.00085 0.00130 0.00101 0.00015 124 2PX -0.00236 0.00518 0.00519 0.00317 0.00097 125 2PY 0.00062 -0.00172 -0.00095 -0.00036 0.00002 126 2PZ -0.00246 0.00541 0.00557 0.00468 0.00106 127 3S -0.00240 0.00309 0.00197 0.00130 0.00222 128 3PX -0.00145 0.00328 0.00442 0.00201 -0.00020 129 3PY -0.00041 -0.00110 -0.00221 -0.00109 0.00055 130 3PZ -0.00168 0.00336 0.00330 0.00287 0.00174 131 4XX -0.00002 0.00039 0.00020 0.00002 -0.00005 132 4YY 0.00011 -0.00018 -0.00003 -0.00003 0.00002 133 4ZZ -0.00006 -0.00014 -0.00015 -0.00001 -0.00002 134 4XY -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 135 4XZ -0.00009 0.00035 0.00013 0.00009 0.00003 136 4YZ 0.00001 0.00005 -0.00006 -0.00006 -0.00005 137 17 C 1S -0.00009 0.00010 -0.00001 -0.00010 0.00009 138 2S 0.00011 -0.00029 0.00018 0.00010 0.00039 139 2PX -0.00019 0.00115 0.00039 0.00098 -0.00013 140 2PY -0.00065 0.00164 0.00093 0.00008 0.00005 141 2PZ -0.00022 0.00114 -0.00042 0.00096 -0.00009 142 3S 0.00167 -0.00072 0.00095 0.00082 -0.00124 143 3PX -0.00038 0.00053 0.00035 0.00030 0.00114 144 3PY -0.00091 0.00069 -0.00046 -0.00034 0.00103 145 3PZ 0.00019 0.00076 0.00053 0.00073 -0.00091 146 4XX 0.00001 0.00007 -0.00013 -0.00005 -0.00002 147 4YY -0.00002 0.00000 0.00010 0.00004 0.00007 148 4ZZ 0.00001 -0.00008 -0.00011 -0.00007 -0.00007 149 4XY 0.00010 -0.00027 -0.00032 -0.00015 -0.00003 150 4XZ 0.00008 -0.00007 -0.00032 -0.00004 -0.00014 151 4YZ 0.00011 -0.00029 -0.00035 -0.00021 -0.00004 152 18 H 1S -0.00002 0.00050 0.00026 0.00018 0.00016 153 2S 0.00001 0.00172 -0.00035 0.00007 -0.00057 154 19 H 1S 0.00042 -0.00093 -0.00115 -0.00101 -0.00019 155 2S 0.00074 -0.00247 -0.00309 -0.00160 0.00007 156 20 H 1S -0.00036 0.00072 0.00146 0.00027 0.00024 157 2S -0.00045 0.00125 0.00248 0.00080 -0.00035 158 21 H 1S -0.00009 -0.00067 -0.00028 -0.00013 -0.00012 159 2S -0.00015 -0.00148 -0.00111 -0.00034 -0.00039 160 22 O 1S 0.00023 0.00055 0.00003 0.00001 0.00002 161 2S -0.00026 -0.00102 -0.00016 0.00007 0.00012 162 2PX -0.00051 -0.00373 -0.00198 0.00001 -0.00046 163 2PY 0.00072 0.00118 0.00006 0.00039 -0.00013 164 2PZ -0.00105 -0.00490 -0.00230 0.00007 -0.00004 165 3S -0.00009 -0.00206 0.00026 -0.00072 -0.00075 166 3PX -0.00013 -0.00316 -0.00175 -0.00043 -0.00077 167 3PY 0.00055 0.00072 0.00042 0.00019 -0.00010 168 3PZ -0.00049 -0.00412 -0.00240 -0.00029 -0.00005 169 4XX -0.00010 0.00012 0.00014 0.00015 0.00005 170 4YY 0.00006 0.00005 -0.00002 0.00002 0.00006 171 4ZZ 0.00004 -0.00003 -0.00017 -0.00011 -0.00002 172 4XY -0.00002 -0.00013 -0.00006 0.00002 -0.00005 173 4XZ -0.00004 0.00007 0.00003 0.00006 -0.00001 174 4YZ -0.00008 -0.00014 -0.00004 0.00004 0.00002 175 23 O 1S 0.00004 -0.00003 -0.00032 0.00006 -0.00017 176 2S -0.00016 0.00009 0.00082 -0.00002 0.00023 177 2PX -0.00062 -0.00003 0.00151 -0.00016 0.00106 178 2PY 0.00048 -0.00048 -0.00011 -0.00004 0.00002 179 2PZ -0.00039 -0.00145 0.00079 -0.00029 0.00063 180 3S -0.00061 -0.00024 0.00105 -0.00055 0.00136 181 3PX -0.00052 -0.00007 0.00101 -0.00023 0.00104 182 3PY 0.00050 -0.00032 -0.00031 0.00013 -0.00028 183 3PZ -0.00024 -0.00109 0.00054 -0.00033 0.00033 184 4XX 0.00000 0.00000 0.00000 0.00004 -0.00002 185 4YY 0.00000 0.00004 0.00007 0.00005 -0.00002 186 4ZZ 0.00003 0.00004 0.00001 0.00003 -0.00005 187 4XY 0.00002 0.00003 -0.00002 0.00000 -0.00006 188 4XZ 0.00002 -0.00002 -0.00011 0.00000 -0.00004 189 4YZ 0.00004 0.00000 -0.00010 -0.00003 -0.00002 16 17 18 19 20 16 2 C 1S 2.05295 17 2S -0.06159 0.32502 18 2PX -0.00049 0.00180 0.36339 19 2PY -0.00058 -0.00024 0.00152 0.41333 20 2PZ -0.00130 -0.00659 -0.02986 0.00095 0.39763 21 3S -0.16161 0.24437 -0.00229 -0.01211 0.04594 22 3PX 0.00325 -0.00817 0.22328 0.00818 0.04472 23 3PY -0.00170 0.01286 0.02255 0.13590 -0.00027 24 3PZ -0.00709 0.02650 0.04745 0.01026 0.12397 25 4XX -0.01249 -0.01251 0.00082 0.00324 0.00346 26 4YY -0.01692 -0.00306 0.00074 -0.01254 0.00403 27 4ZZ -0.01742 -0.00227 -0.00578 0.01285 -0.00211 28 4XY 0.00128 -0.00234 0.00055 -0.00143 -0.00882 29 4XZ 0.00374 -0.00797 -0.00169 -0.00794 -0.00536 30 4YZ -0.00184 0.00294 -0.00999 0.00055 0.01344 31 3 C 1S 0.01799 -0.03645 -0.01665 -0.03641 0.07116 32 2S -0.03364 0.06377 0.03505 0.07685 -0.14283 33 2PX 0.01867 -0.04190 0.13631 -0.02540 0.13701 34 2PY 0.03760 -0.07473 -0.00582 -0.04825 0.14640 35 2PZ -0.06769 0.14077 0.17347 0.15366 -0.16937 36 3S -0.01035 0.03865 0.01040 0.05252 -0.16315 37 3PX 0.00026 -0.00332 0.10270 -0.00916 0.06064 38 3PY 0.01005 -0.02695 0.01642 -0.00378 0.06380 39 3PZ -0.01403 0.03782 0.09180 0.06933 -0.04825 40 4XX 0.00248 -0.00537 -0.00891 -0.00235 0.00596 41 4YY 0.00155 -0.00326 -0.00029 -0.01207 0.00177 42 4ZZ -0.00420 0.00722 0.00639 0.00851 0.00443 43 4XY -0.00156 0.00308 -0.00407 -0.00039 -0.00526 44 4XZ 0.00213 -0.00392 0.01036 -0.00293 0.00377 45 4YZ 0.00421 -0.00841 -0.00519 0.00337 0.00905 46 4 C 1S -0.00342 0.00815 0.00516 -0.01256 -0.00253 47 2S 0.00802 -0.01988 -0.01443 0.03328 0.00779 48 2PX -0.00172 0.00480 -0.02582 -0.00432 -0.01379 49 2PY 0.01132 -0.02668 -0.00555 0.03314 0.00495 50 2PZ 0.00913 -0.02981 -0.02077 0.03492 0.01227 51 3S 0.00718 -0.01964 -0.02342 0.02829 0.04656 52 3PX -0.00302 0.00420 -0.02815 -0.01662 -0.01667 53 3PY 0.00322 -0.00945 -0.01006 -0.00439 0.00294 54 3PZ 0.00559 -0.01569 -0.03672 0.02507 0.01449 55 4XX 0.00026 -0.00046 -0.00143 0.00176 -0.00015 56 4YY -0.00184 0.00422 0.00003 -0.00966 -0.00141 57 4ZZ 0.00090 -0.00201 0.00384 0.00314 0.00244 58 4XY 0.00023 -0.00059 0.00218 0.00170 0.00157 59 4XZ -0.00041 0.00073 0.00834 -0.00071 0.00444 60 4YZ -0.00132 0.00237 0.00040 -0.00740 -0.00053 61 5 H 1S 0.01244 -0.02532 0.00578 0.04280 -0.02159 62 2S 0.01478 -0.02491 0.02263 0.08390 -0.04709 63 6 H 1S -0.06072 0.11399 -0.11463 0.13278 0.19841 64 2S -0.01370 0.02633 -0.10650 0.11779 0.18450 65 7 H 1S 0.01176 -0.02412 -0.00318 -0.03566 0.02586 66 2S 0.01271 -0.02431 0.00516 -0.07156 0.04316 67 8 H 1S -0.00846 0.01861 0.00226 -0.03517 -0.00159 68 2S -0.01192 0.02565 -0.00239 -0.06907 -0.01111 69 9 C 1S -0.00305 0.00575 0.00984 0.00203 -0.00884 70 2S 0.00635 -0.01553 -0.02420 -0.00661 0.02326 71 2PX -0.00777 0.02085 -0.00550 0.00339 -0.04204 72 2PY 0.00155 -0.00401 -0.00748 0.00339 0.00450 73 2PZ 0.01197 -0.03064 -0.02621 -0.01197 0.03205 74 3S 0.00750 -0.01402 -0.07522 0.00800 0.02504 75 3PX -0.00543 0.01341 -0.00466 -0.01098 -0.04153 76 3PY 0.00353 -0.00821 -0.02121 0.00358 0.01211 77 3PZ 0.00712 -0.01495 -0.00470 -0.00309 0.02265 78 4XX 0.00035 -0.00104 -0.00701 -0.00037 -0.00253 79 4YY 0.00060 -0.00149 -0.00107 -0.00165 0.00324 80 4ZZ -0.00191 0.00375 0.00889 0.00371 -0.00403 81 4XY -0.00038 0.00100 -0.00092 0.00163 -0.00299 82 4XZ 0.00061 -0.00128 -0.00321 -0.00165 0.00342 83 4YZ 0.00035 -0.00111 0.00105 -0.00042 0.00226 84 10 H 1S -0.00783 0.01867 0.02628 0.01467 -0.01845 85 2S -0.01119 0.02695 0.07039 0.02197 -0.02824 86 11 H 1S 0.00180 -0.00302 -0.03512 -0.00227 -0.01181 87 2S 0.00192 -0.00330 -0.02805 0.00227 -0.00881 88 12 C 1S -0.00255 0.00488 0.00701 -0.00338 -0.00234 89 2S 0.00450 -0.00823 -0.01814 0.00651 0.00174 90 2PX -0.00594 0.00886 0.02338 -0.01769 0.00414 91 2PY 0.00383 -0.00887 0.00958 -0.01112 0.02805 92 2PZ 0.00446 -0.00849 -0.02133 0.01545 -0.00447 93 3S 0.01239 -0.02379 -0.03194 0.02457 0.01169 94 3PX -0.00426 0.00666 0.00821 -0.02101 0.00360 95 3PY 0.00323 -0.00794 0.02328 -0.00678 0.02894 96 3PZ 0.00226 -0.00420 -0.00667 0.00988 -0.00124 97 4XX 0.00011 -0.00014 0.00124 0.00142 0.00014 98 4YY -0.00015 0.00032 -0.00210 -0.00189 -0.00001 99 4ZZ -0.00017 0.00008 0.00036 0.00085 -0.00041 100 4XY -0.00017 0.00068 -0.00066 -0.00031 -0.00102 101 4XZ -0.00032 0.00060 0.00105 -0.00122 0.00071 102 4YZ 0.00015 -0.00067 -0.00010 -0.00100 0.00102 103 13 H 1S -0.00102 0.00114 0.00864 0.00113 0.00057 104 2S -0.00142 0.00204 0.03328 0.00637 0.01036 105 14 H 1S -0.00060 0.00043 -0.00057 -0.00279 -0.00085 106 2S -0.00114 0.00021 0.00578 -0.00475 0.00529 107 15 C 1S -0.00072 0.00109 -0.00528 -0.00079 -0.00101 108 2S 0.00082 -0.00267 0.01525 0.00269 0.00301 109 2PX 0.00078 -0.00178 0.00745 0.00258 -0.00085 110 2PY -0.00006 0.00006 -0.00211 0.00006 -0.00269 111 2PZ 0.00244 -0.00480 0.01832 -0.00051 0.00021 112 3S 0.00366 -0.00334 0.02862 -0.00113 0.00506 113 3PX 0.00268 -0.00128 -0.01957 -0.00337 -0.00694 114 3PY -0.00043 0.00053 -0.00582 -0.00006 0.00040 115 3PZ 0.00078 -0.00292 0.02264 -0.00257 0.00026 116 4XX -0.00053 0.00014 -0.00227 -0.00049 -0.00053 117 4YY -0.00012 0.00013 -0.00077 -0.00021 -0.00049 118 4ZZ 0.00020 0.00017 0.00155 0.00044 0.00020 119 4XY -0.00003 -0.00031 0.00151 0.00008 0.00085 120 4XZ -0.00029 0.00019 -0.00150 -0.00022 -0.00060 121 4YZ -0.00003 -0.00053 0.00179 -0.00002 0.00096 122 16 C 1S -0.00108 0.00300 -0.01071 -0.00246 -0.00776 123 2S 0.00162 -0.00286 0.02642 0.00471 0.01444 124 2PX 0.00376 -0.00775 0.07706 0.01630 0.04683 125 2PY 0.00055 -0.00090 -0.00725 -0.00548 0.00142 126 2PZ 0.00436 -0.00757 0.08488 0.01599 0.04884 127 3S 0.00590 -0.02382 0.03581 0.00768 0.05507 128 3PX 0.00211 -0.00064 0.07321 0.02077 0.03158 129 3PY 0.00129 -0.00889 -0.03409 -0.00980 0.00179 130 3PZ 0.00272 -0.00977 0.05446 0.00598 0.04593 131 4XX 0.00004 0.00004 0.00224 0.00072 0.00086 132 4YY -0.00011 0.00013 0.00038 -0.00063 0.00070 133 4ZZ -0.00034 0.00064 -0.00370 -0.00032 -0.00267 134 4XY 0.00023 -0.00065 0.00021 0.00009 0.00080 135 4XZ 0.00011 0.00006 -0.00009 0.00044 -0.00056 136 4YZ 0.00014 -0.00084 -0.00035 -0.00013 0.00087 137 17 C 1S -0.00166 0.00116 -0.00416 -0.00083 -0.00393 138 2S 0.00180 -0.00602 0.01243 -0.00014 0.01721 139 2PX 0.00484 -0.01380 0.01314 0.00385 0.02141 140 2PY 0.00044 -0.00088 0.00841 0.00408 0.00208 141 2PZ 0.00667 -0.02032 -0.00035 -0.00084 0.02029 142 3S 0.00494 0.00654 0.02666 0.01262 -0.00772 143 3PX 0.00487 -0.01780 0.01830 0.00410 0.04004 144 3PY 0.00262 -0.01393 -0.00435 -0.00272 0.02383 145 3PZ 0.00711 -0.00705 0.01504 0.00148 0.00366 146 4XX 0.00003 -0.00027 -0.00261 -0.00023 0.00025 147 4YY -0.00020 -0.00036 0.00225 -0.00039 0.00211 148 4ZZ -0.00108 0.00087 -0.00294 0.00001 -0.00330 149 4XY -0.00006 -0.00018 -0.00513 -0.00104 -0.00184 150 4XZ -0.00025 0.00052 -0.00626 -0.00017 -0.00395 151 4YZ 0.00004 -0.00038 -0.00560 -0.00101 -0.00269 152 18 H 1S 0.00160 -0.00230 0.01193 0.00234 0.00200 153 2S 0.00222 -0.00036 -0.02024 0.00634 0.00004 154 19 H 1S -0.00059 -0.00037 -0.01573 -0.00209 -0.00770 155 2S -0.00095 -0.00234 -0.04505 -0.01331 -0.01189 156 20 H 1S -0.00134 0.00450 0.02322 0.00431 0.00549 157 2S -0.00289 0.01155 0.03417 0.00319 -0.00534 158 21 H 1S -0.00099 0.00045 -0.00893 -0.00193 -0.00135 159 2S -0.00074 0.00025 -0.03012 -0.00612 -0.01031 160 22 O 1S 0.00034 -0.00021 -0.00091 -0.00027 -0.00033 161 2S 0.00025 -0.00066 0.00068 -0.00111 0.00168 162 2PX -0.00113 0.00233 -0.02199 0.00000 -0.01267 163 2PY 0.00055 -0.00150 0.00692 0.00366 0.00152 164 2PZ -0.00240 0.00417 -0.03229 -0.00287 -0.01573 165 3S -0.00485 0.00595 0.01292 0.00738 -0.00362 166 3PX -0.00171 0.00402 -0.02123 0.00010 -0.01617 167 3PY -0.00120 0.00028 0.01452 0.00541 0.00370 168 3PZ -0.00280 0.00377 -0.03613 -0.00411 -0.01665 169 4XX 0.00056 -0.00029 0.00166 -0.00010 0.00124 170 4YY 0.00027 -0.00029 0.00077 -0.00043 0.00086 171 4ZZ 0.00046 -0.00017 -0.00328 -0.00100 -0.00150 172 4XY -0.00007 0.00010 -0.00054 0.00006 -0.00052 173 4XZ 0.00002 0.00004 -0.00066 -0.00003 -0.00027 174 4YZ -0.00015 -0.00002 -0.00029 -0.00002 -0.00001 175 23 O 1S -0.00040 0.00200 -0.00489 0.00056 -0.00286 176 2S 0.00128 -0.00314 0.01313 -0.00159 0.00446 177 2PX 0.00145 -0.01408 0.02666 -0.00201 0.01631 178 2PY -0.00064 -0.00136 -0.00380 -0.00520 -0.00396 179 2PZ -0.00076 -0.01553 0.01282 -0.00611 0.00088 180 3S -0.00103 -0.01030 0.02308 -0.00011 0.02534 181 3PX 0.00039 -0.01019 0.01761 -0.00163 0.01471 182 3PY 0.00000 0.00125 -0.01021 -0.00464 -0.01007 183 3PZ -0.00081 -0.00899 0.00595 -0.00456 -0.00417 184 4XX 0.00012 -0.00036 -0.00019 -0.00038 0.00001 185 4YY -0.00014 0.00039 0.00186 0.00006 0.00012 186 4ZZ -0.00027 0.00128 -0.00068 0.00004 -0.00170 187 4XY -0.00006 0.00070 -0.00058 0.00022 -0.00102 188 4XZ -0.00015 0.00023 -0.00269 -0.00003 -0.00095 189 4YZ -0.00001 0.00071 -0.00168 0.00014 -0.00027 21 22 23 24 25 21 3S 0.24260 22 3PX 0.00215 0.15162 23 3PY -0.00679 0.01689 0.05596 24 3PZ 0.02020 0.04905 0.01027 0.06052 25 4XX -0.00820 0.00108 0.00054 0.00025 0.00073 26 4YY -0.00263 0.00106 -0.00293 0.00081 0.00010 27 4ZZ -0.00056 -0.00318 0.00274 -0.00107 0.00023 28 4XY -0.00481 -0.00136 0.00037 -0.00252 0.00014 29 4XZ -0.00661 -0.00143 -0.00264 -0.00247 0.00008 30 4YZ 0.00580 -0.00390 -0.00027 0.00193 0.00002 31 3 C 1S 0.01277 0.00591 -0.00757 0.00345 0.00163 32 2S 0.01322 -0.00208 0.01633 -0.02951 -0.00326 33 2PX -0.01367 0.09329 -0.00713 0.04966 0.00643 34 2PY -0.08601 0.01785 0.00800 0.04734 0.00212 35 2PZ 0.06537 0.07454 0.08462 -0.01064 -0.00394 36 3S -0.02931 -0.01833 0.00735 -0.02740 -0.00337 37 3PX -0.00061 0.06816 0.00811 0.03050 0.00278 38 3PY -0.01340 0.01902 0.00367 0.01546 0.00138 39 3PZ 0.00583 0.04185 0.04058 0.00379 0.00018 40 4XX -0.00138 -0.00479 -0.00224 -0.00013 0.00028 41 4YY -0.00533 -0.00010 -0.00298 0.00079 -0.00007 42 4ZZ 0.00809 0.00510 0.00382 0.00264 -0.00011 43 4XY 0.00239 -0.00298 0.00025 -0.00203 -0.00022 44 4XZ -0.00251 0.00777 -0.00015 0.00296 0.00008 45 4YZ -0.00507 -0.00133 -0.00007 0.00156 0.00039 46 4 C 1S -0.00415 -0.00123 -0.00435 0.00895 -0.00016 47 2S -0.01474 -0.00649 0.01404 -0.00691 0.00034 48 2PX -0.00449 -0.03470 -0.00947 -0.00890 -0.00095 49 2PY -0.08299 0.00043 0.04722 -0.00376 0.00029 50 2PZ 0.03877 -0.00003 -0.01128 -0.04335 -0.00112 51 3S -0.00587 0.00005 0.01311 0.00603 0.00077 52 3PX 0.01255 -0.02684 -0.01741 -0.01415 -0.00137 53 3PY -0.02470 -0.00116 0.00855 -0.00183 0.00004 54 3PZ 0.02134 -0.01876 -0.00883 -0.02252 -0.00031 55 4XX -0.00229 -0.00076 0.00196 0.00045 0.00012 56 4YY 0.00631 -0.00054 -0.00491 0.00001 -0.00018 57 4ZZ -0.00209 0.00303 0.00129 0.00089 0.00000 58 4XY -0.00061 0.00109 0.00023 0.00111 0.00007 59 4XZ 0.00269 0.00654 -0.00044 0.00323 -0.00005 60 4YZ 0.00460 0.00034 -0.00278 -0.00180 -0.00020 61 5 H 1S -0.06095 -0.00054 0.02087 0.00389 0.00092 62 2S -0.06666 0.00459 0.03651 0.00403 0.00158 63 6 H 1S 0.11578 -0.04011 0.03896 0.05657 -0.00180 64 2S 0.05405 -0.03440 0.02732 0.04067 0.00104 65 7 H 1S -0.05311 0.00106 -0.00118 0.01394 -0.00060 66 2S -0.04919 0.00730 -0.00800 0.01955 -0.00026 67 8 H 1S 0.05301 -0.00004 -0.03213 0.00200 -0.00044 68 2S 0.05812 -0.00484 -0.04573 -0.00258 -0.00116 69 9 C 1S 0.00497 0.00819 0.00493 -0.00282 -0.00098 70 2S -0.00998 -0.01797 -0.00985 0.00389 0.00167 71 2PX -0.01024 -0.01467 0.01902 0.00189 -0.00169 72 2PY 0.01172 -0.00638 0.00543 -0.00907 0.00109 73 2PZ -0.03442 -0.02449 -0.03377 0.01130 0.00327 74 3S 0.01484 -0.05352 -0.01984 -0.01203 0.00211 75 3PX -0.00857 -0.01246 0.00464 -0.00425 -0.00127 76 3PY -0.00718 -0.01458 0.00667 -0.00405 0.00098 77 3PZ -0.00783 -0.00631 -0.01511 0.00469 0.00182 78 4XX -0.00105 -0.00469 -0.00162 -0.00118 -0.00005 79 4YY -0.00246 -0.00025 -0.00015 0.00103 0.00005 80 4ZZ 0.00364 0.00504 0.00307 -0.00061 -0.00008 81 4XY -0.00146 -0.00170 0.00118 -0.00004 -0.00004 82 4XZ -0.00118 -0.00144 0.00020 0.00109 0.00001 83 4YZ -0.00088 0.00046 -0.00139 0.00100 0.00012 84 10 H 1S 0.02422 0.01831 0.02400 -0.00799 -0.00105 85 2S 0.02855 0.04467 0.03128 -0.00482 -0.00112 86 11 H 1S -0.01726 -0.03145 -0.00170 0.00129 0.00027 87 2S -0.01791 -0.02118 0.00009 0.00603 -0.00046 88 12 C 1S 0.01249 0.00588 -0.00317 -0.00123 -0.00038 89 2S -0.02236 -0.01419 0.00522 0.00107 0.00064 90 2PX 0.06967 0.03361 -0.01421 -0.01599 -0.00049 91 2PY -0.01785 0.01176 -0.00794 0.01680 -0.00010 92 2PZ -0.03527 -0.01571 0.02161 -0.00138 0.00080 93 3S -0.05639 -0.02649 0.02060 0.00190 0.00192 94 3PX 0.03816 0.01487 -0.01107 -0.00912 -0.00037 95 3PY -0.01493 0.02086 0.00080 0.01717 -0.00003 96 3PZ -0.01623 -0.00655 0.01148 -0.00087 0.00042 97 4XX -0.00087 0.00170 0.00214 0.00058 0.00006 98 4YY 0.00088 -0.00174 -0.00177 -0.00001 0.00000 99 4ZZ 0.00216 -0.00006 -0.00069 -0.00135 -0.00008 100 4XY -0.00154 -0.00141 0.00023 0.00084 -0.00004 101 4XZ 0.00247 0.00138 -0.00079 0.00025 0.00001 102 4YZ -0.00069 -0.00015 -0.00128 0.00051 0.00007 103 13 H 1S 0.02435 0.01614 0.00459 -0.00855 0.00035 104 2S 0.02283 0.03614 0.00886 0.00296 0.00026 105 14 H 1S 0.01454 -0.00264 -0.01177 -0.00439 -0.00018 106 2S 0.02243 0.00207 -0.01603 -0.00481 -0.00045 107 15 C 1S 0.00277 -0.00433 0.00069 -0.00205 -0.00038 108 2S 0.00068 0.01184 0.00023 0.00371 0.00033 109 2PX 0.00109 0.00797 0.00117 0.00208 0.00051 110 2PY 0.00607 0.00036 -0.00190 -0.00275 0.00012 111 2PZ -0.01425 0.01195 -0.00311 0.00437 0.00119 112 3S 0.00048 0.02298 0.00015 0.00798 0.00015 113 3PX 0.00187 -0.01384 -0.00185 -0.00744 0.00028 114 3PY 0.00592 -0.00267 -0.00149 -0.00332 -0.00009 115 3PZ 0.00158 0.01126 -0.00231 -0.00137 0.00068 116 4XX 0.00201 -0.00222 -0.00028 -0.00179 0.00003 117 4YY 0.00062 -0.00089 -0.00002 -0.00067 -0.00006 118 4ZZ -0.00253 0.00198 0.00022 0.00197 0.00000 119 4XY 0.00127 0.00106 -0.00020 0.00001 0.00009 120 4XZ 0.00016 -0.00128 -0.00017 -0.00073 -0.00001 121 4YZ 0.00150 0.00111 -0.00004 -0.00055 0.00006 122 16 C 1S -0.00067 -0.00772 0.00063 -0.00504 -0.00006 123 2S -0.00075 0.01821 0.00174 0.00987 0.00021 124 2PX -0.02260 0.06758 0.02083 0.04930 -0.00010 125 2PY -0.01517 -0.01244 -0.00246 -0.00030 0.00040 126 2PZ -0.02337 0.07819 0.02591 0.04851 0.00031 127 3S -0.02228 0.03455 0.00906 0.02588 0.00075 128 3PX -0.01468 0.05820 0.01996 0.03717 -0.00007 129 3PY -0.00898 -0.02674 -0.00697 -0.01056 0.00014 130 3PZ -0.01219 0.05313 0.01332 0.03474 0.00037 131 4XX -0.00077 0.00221 0.00093 0.00121 0.00002 132 4YY 0.00033 0.00014 -0.00067 0.00057 0.00000 133 4ZZ 0.00090 -0.00317 -0.00010 -0.00225 -0.00002 134 4XY 0.00060 0.00114 -0.00032 0.00014 -0.00009 135 4XZ -0.00226 0.00002 0.00093 0.00079 0.00003 136 4YZ 0.00037 0.00042 -0.00087 0.00062 -0.00009 137 17 C 1S 0.00370 -0.00602 -0.00447 -0.00518 -0.00066 138 2S -0.00316 0.01417 0.00325 0.01227 0.00061 139 2PX 0.01191 0.02801 -0.00275 0.01202 -0.00165 140 2PY 0.01000 0.01609 0.00836 0.00314 0.00002 141 2PZ -0.00189 0.01598 -0.01338 0.01788 -0.00129 142 3S 0.00822 0.02425 0.00304 0.01345 -0.00039 143 3PX 0.00964 0.02839 -0.00391 0.01603 -0.00034 144 3PY -0.00629 0.00538 -0.00101 0.00733 0.00002 145 3PZ 0.00077 0.01968 -0.00404 0.01213 -0.00117 146 4XX -0.00236 -0.00087 -0.00058 0.00141 -0.00008 147 4YY -0.00038 0.00146 0.00027 0.00071 0.00003 148 4ZZ 0.00304 -0.00289 -0.00024 -0.00319 0.00001 149 4XY 0.00173 -0.00372 -0.00115 -0.00274 -0.00002 150 4XZ -0.00070 -0.00418 -0.00096 -0.00185 -0.00020 151 4YZ 0.00044 -0.00507 -0.00192 -0.00278 -0.00003 152 18 H 1S -0.01363 0.01160 -0.00062 0.00850 0.00064 153 2S -0.02225 -0.00688 0.00109 0.00882 0.00021 154 19 H 1S 0.01334 -0.01326 -0.00866 -0.00929 -0.00039 155 2S 0.01742 -0.03321 -0.01742 -0.01864 -0.00061 156 20 H 1S 0.00828 0.01882 0.01310 0.00262 0.00069 157 2S 0.00976 0.02117 0.01616 -0.00040 0.00070 158 21 H 1S 0.00665 -0.00961 -0.00132 -0.00674 -0.00012 159 2S 0.01057 -0.02845 -0.00405 -0.01852 0.00017 160 22 O 1S -0.00424 -0.00108 0.00031 0.00230 0.00013 161 2S 0.01272 0.00207 -0.00219 -0.00608 -0.00050 162 2PX 0.00870 -0.01951 -0.00153 -0.01631 0.00013 163 2PY 0.00448 0.00553 0.00350 -0.00194 0.00004 164 2PZ -0.00470 -0.03478 0.00100 -0.01229 -0.00022 165 3S 0.01454 0.00491 0.00040 -0.00580 -0.00068 166 3PX 0.00547 -0.02065 -0.00183 -0.01440 -0.00007 167 3PY 0.00485 0.01015 0.00350 0.00114 0.00005 168 3PZ 0.00077 -0.03511 -0.00226 -0.01583 -0.00020 169 4XX -0.00024 0.00165 0.00050 0.00096 -0.00001 170 4YY 0.00045 0.00083 -0.00010 0.00028 0.00000 171 4ZZ -0.00025 -0.00234 -0.00086 -0.00118 -0.00001 172 4XY -0.00012 -0.00066 0.00007 -0.00049 0.00002 173 4XZ -0.00068 -0.00037 0.00041 0.00014 0.00001 174 4YZ -0.00011 -0.00029 0.00014 0.00003 -0.00001 175 23 O 1S 0.00489 -0.00064 0.00020 -0.00270 -0.00013 176 2S -0.01364 0.00343 0.00080 0.00771 0.00054 177 2PX 0.02695 0.01019 -0.00305 -0.01111 0.00269 178 2PY -0.00628 -0.01011 -0.00193 -0.00943 -0.00040 179 2PZ 0.05889 -0.00545 -0.01074 -0.04174 0.00202 180 3S -0.01445 0.00854 0.00020 0.00973 0.00095 181 3PX 0.02286 0.00576 -0.00220 -0.01067 0.00204 182 3PY -0.00360 -0.01271 -0.00189 -0.00950 -0.00038 183 3PZ 0.03957 -0.00881 -0.00651 -0.03166 0.00158 184 4XX 0.00096 0.00025 -0.00032 -0.00011 -0.00003 185 4YY 0.00036 0.00165 0.00017 0.00097 0.00001 186 4ZZ -0.00042 -0.00065 0.00041 -0.00026 -0.00001 187 4XY -0.00093 -0.00017 0.00034 0.00028 -0.00013 188 4XZ 0.00099 -0.00182 -0.00046 -0.00109 -0.00007 189 4YZ -0.00221 -0.00088 0.00028 0.00114 -0.00008 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00051 0.00107 28 4XY 0.00010 -0.00022 0.00080 29 4XZ 0.00031 -0.00016 0.00004 0.00070 30 4YZ -0.00004 0.00009 -0.00037 -0.00036 0.00133 31 3 C 1S 0.00121 -0.00344 -0.00174 0.00189 0.00475 32 2S -0.00324 0.00626 0.00343 -0.00380 -0.00878 33 2PX 0.00101 -0.00537 0.00469 -0.00862 0.00518 34 2PY 0.01298 -0.00852 0.00069 0.00418 -0.00229 35 2PZ -0.00340 -0.00384 0.00554 -0.00361 -0.00841 36 3S -0.00262 0.00717 0.00320 -0.00087 -0.01073 37 3PX 0.00162 -0.00463 0.00401 -0.00450 0.00186 38 3PY 0.00408 -0.00326 0.00028 0.00020 -0.00055 39 3PZ -0.00087 -0.00351 0.00417 -0.00251 -0.00324 40 4XX -0.00018 0.00016 -0.00023 0.00015 0.00055 41 4YY 0.00092 -0.00064 0.00014 0.00047 -0.00035 42 4ZZ -0.00041 0.00009 -0.00024 -0.00039 0.00029 43 4XY -0.00008 0.00007 0.00000 0.00021 0.00001 44 4XZ 0.00025 -0.00026 -0.00021 0.00031 -0.00030 45 4YZ -0.00012 0.00036 -0.00020 -0.00003 0.00041 46 4 C 1S -0.00103 0.00004 0.00036 0.00025 -0.00202 47 2S 0.00209 -0.00017 -0.00082 -0.00047 0.00426 48 2PX -0.00249 0.00180 -0.00704 0.00157 -0.00517 49 2PY 0.00426 -0.00073 0.00033 -0.00064 0.00608 50 2PZ 0.00238 0.00265 -0.00783 -0.00025 0.00550 51 3S 0.00178 0.00034 -0.00039 -0.00106 0.00700 52 3PX -0.00127 0.00174 -0.00546 0.00189 -0.00258 53 3PY 0.00120 0.00037 0.00068 -0.00029 0.00331 54 3PZ -0.00035 0.00244 -0.00502 -0.00034 0.00233 55 4XX -0.00011 0.00001 0.00034 -0.00002 -0.00012 56 4YY -0.00005 -0.00023 0.00002 0.00011 -0.00015 57 4ZZ 0.00017 0.00009 -0.00028 0.00002 -0.00014 58 4XY -0.00010 0.00001 -0.00017 -0.00005 -0.00021 59 4XZ -0.00011 0.00004 -0.00040 0.00006 -0.00012 60 4YZ 0.00035 -0.00029 -0.00014 0.00005 0.00026 61 5 H 1S 0.00186 0.00082 0.00441 0.00000 -0.00763 62 2S -0.00142 0.00207 0.00466 -0.00043 -0.00811 63 6 H 1S -0.00369 0.00495 -0.00646 -0.00807 0.01184 64 2S -0.00319 0.00544 -0.00613 -0.00591 0.01139 65 7 H 1S 0.00793 -0.00349 0.00137 0.00270 -0.00523 66 2S 0.00859 -0.00615 0.00141 0.00334 -0.00306 67 8 H 1S -0.00130 -0.00064 0.00023 0.00039 -0.00182 68 2S -0.00117 -0.00078 -0.00037 0.00097 -0.00228 69 9 C 1S 0.00075 -0.00098 -0.00015 0.00102 -0.00091 70 2S -0.00154 0.00151 0.00019 -0.00218 0.00193 71 2PX 0.00304 -0.00433 -0.00107 0.00556 -0.00337 72 2PY -0.00117 0.00113 0.00139 -0.00178 0.00224 73 2PZ -0.00264 0.00326 0.00069 -0.00450 0.00243 74 3S -0.00428 0.00295 -0.00065 -0.00315 0.00360 75 3PX 0.00170 -0.00205 -0.00010 0.00319 -0.00271 76 3PY 0.00023 -0.00019 0.00123 -0.00096 0.00219 77 3PZ -0.00134 0.00089 0.00027 -0.00235 0.00141 78 4XX -0.00020 0.00045 -0.00022 0.00019 0.00001 79 4YY 0.00035 -0.00027 0.00008 0.00009 -0.00004 80 4ZZ -0.00006 -0.00024 0.00024 -0.00016 -0.00019 81 4XY -0.00010 -0.00004 -0.00007 0.00014 -0.00004 82 4XZ 0.00022 -0.00019 -0.00017 0.00031 0.00009 83 4YZ 0.00005 0.00001 0.00005 -0.00016 0.00002 84 10 H 1S 0.00028 -0.00148 0.00073 0.00071 -0.00061 85 2S 0.00047 -0.00273 0.00154 0.00032 -0.00189 86 11 H 1S -0.00011 0.00012 -0.00102 0.00165 -0.00019 87 2S -0.00014 0.00121 -0.00241 0.00261 -0.00062 88 12 C 1S -0.00018 0.00013 -0.00024 0.00007 0.00013 89 2S 0.00035 -0.00028 0.00062 -0.00011 -0.00062 90 2PX 0.00026 -0.00024 0.00068 -0.00010 0.00126 91 2PY 0.00182 -0.00126 -0.00109 0.00049 -0.00002 92 2PZ -0.00075 0.00006 0.00085 -0.00046 -0.00076 93 3S 0.00215 -0.00218 0.00313 -0.00074 -0.00090 94 3PX 0.00049 -0.00050 0.00052 -0.00013 0.00146 95 3PY 0.00219 -0.00157 -0.00088 0.00068 0.00000 96 3PZ -0.00025 -0.00027 0.00014 -0.00024 -0.00076 97 4XX 0.00001 -0.00004 0.00036 -0.00004 0.00012 98 4YY -0.00009 0.00002 -0.00003 0.00000 -0.00009 99 4ZZ 0.00003 0.00008 -0.00036 0.00002 0.00009 100 4XY 0.00007 -0.00015 -0.00005 0.00017 -0.00022 101 4XZ -0.00005 0.00000 0.00013 0.00000 -0.00008 102 4YZ -0.00002 0.00008 0.00005 -0.00012 0.00017 103 13 H 1S -0.00027 0.00003 0.00188 -0.00066 0.00074 104 2S -0.00052 0.00046 0.00177 -0.00072 0.00086 105 14 H 1S 0.00010 0.00058 -0.00104 -0.00002 0.00066 106 2S -0.00012 0.00103 -0.00296 0.00000 0.00108 107 15 C 1S -0.00006 -0.00010 0.00008 -0.00019 0.00006 108 2S -0.00015 0.00010 -0.00037 0.00028 -0.00022 109 2PX -0.00003 0.00044 -0.00010 0.00026 -0.00010 110 2PY 0.00019 0.00025 -0.00010 0.00022 -0.00022 111 2PZ -0.00013 -0.00055 -0.00020 0.00000 -0.00046 112 3S -0.00003 0.00026 -0.00081 0.00058 -0.00051 113 3PX -0.00006 -0.00010 0.00066 0.00011 0.00032 114 3PY -0.00013 0.00031 -0.00045 0.00012 0.00010 115 3PZ -0.00010 -0.00121 -0.00029 -0.00011 -0.00055 116 4XX -0.00003 -0.00015 0.00008 0.00000 0.00003 117 4YY -0.00001 -0.00005 0.00001 -0.00001 0.00001 118 4ZZ 0.00005 0.00020 -0.00005 0.00001 0.00000 119 4XY 0.00001 -0.00010 0.00011 0.00000 0.00005 120 4XZ -0.00002 -0.00004 0.00004 -0.00001 0.00002 121 4YZ -0.00003 -0.00014 0.00012 -0.00002 0.00005 122 16 C 1S -0.00009 0.00010 0.00001 -0.00010 -0.00009 123 2S 0.00011 -0.00029 -0.00018 0.00010 -0.00039 124 2PX -0.00019 0.00115 -0.00040 0.00098 0.00013 125 2PY 0.00065 -0.00164 0.00093 -0.00008 0.00005 126 2PZ -0.00022 0.00114 0.00042 0.00096 0.00009 127 3S 0.00167 -0.00072 -0.00095 0.00082 0.00123 128 3PX -0.00038 0.00053 -0.00035 0.00030 -0.00114 129 3PY 0.00091 -0.00069 -0.00046 0.00034 0.00103 130 3PZ 0.00019 0.00076 -0.00053 0.00073 0.00091 131 4XX 0.00001 0.00007 0.00013 -0.00005 0.00002 132 4YY -0.00002 0.00000 -0.00010 0.00004 -0.00007 133 4ZZ 0.00001 -0.00008 0.00011 -0.00006 0.00007 134 4XY -0.00010 0.00027 -0.00032 0.00015 -0.00003 135 4XZ 0.00008 -0.00007 0.00032 -0.00004 0.00014 136 4YZ -0.00011 0.00029 -0.00035 0.00021 -0.00004 137 17 C 1S -0.00014 -0.00095 0.00079 -0.00040 0.00017 138 2S -0.00023 0.00085 -0.00130 0.00101 -0.00015 139 2PX -0.00236 0.00518 -0.00519 0.00317 -0.00097 140 2PY -0.00062 0.00172 -0.00095 0.00036 0.00002 141 2PZ -0.00245 0.00541 -0.00557 0.00468 -0.00106 142 3S -0.00240 0.00309 -0.00198 0.00130 -0.00222 143 3PX -0.00145 0.00328 -0.00442 0.00201 0.00020 144 3PY 0.00041 0.00110 -0.00221 0.00109 0.00055 145 3PZ -0.00168 0.00336 -0.00330 0.00287 -0.00174 146 4XX -0.00002 0.00039 -0.00020 0.00002 0.00005 147 4YY 0.00011 -0.00018 0.00003 -0.00003 -0.00002 148 4ZZ -0.00006 -0.00014 0.00015 -0.00001 0.00002 149 4XY 0.00005 0.00003 -0.00004 0.00002 -0.00003 150 4XZ -0.00009 0.00035 -0.00013 0.00009 -0.00003 151 4YZ -0.00001 -0.00005 -0.00006 0.00006 -0.00005 152 18 H 1S -0.00002 0.00050 -0.00026 0.00018 -0.00016 153 2S 0.00001 0.00171 0.00035 0.00007 0.00057 154 19 H 1S -0.00036 0.00072 -0.00146 0.00027 -0.00024 155 2S -0.00045 0.00125 -0.00248 0.00080 0.00035 156 20 H 1S 0.00042 -0.00093 0.00115 -0.00101 0.00019 157 2S 0.00074 -0.00247 0.00310 -0.00160 -0.00007 158 21 H 1S -0.00009 -0.00067 0.00028 -0.00013 0.00012 159 2S -0.00015 -0.00148 0.00111 -0.00034 0.00039 160 22 O 1S 0.00004 -0.00003 0.00032 0.00006 0.00017 161 2S -0.00016 0.00009 -0.00082 -0.00002 -0.00023 162 2PX -0.00062 -0.00002 -0.00151 -0.00016 -0.00106 163 2PY -0.00048 0.00048 -0.00011 0.00004 0.00002 164 2PZ -0.00039 -0.00145 -0.00079 -0.00029 -0.00063 165 3S -0.00061 -0.00024 -0.00105 -0.00055 -0.00136 166 3PX -0.00052 -0.00007 -0.00101 -0.00023 -0.00104 167 3PY -0.00050 0.00032 -0.00031 -0.00013 -0.00028 168 3PZ -0.00024 -0.00109 -0.00054 -0.00033 -0.00033 169 4XX 0.00000 0.00000 0.00000 0.00004 0.00002 170 4YY 0.00000 0.00004 -0.00007 0.00005 0.00002 171 4ZZ 0.00003 0.00004 -0.00001 0.00003 0.00005 172 4XY -0.00002 -0.00003 -0.00002 0.00000 -0.00006 173 4XZ 0.00002 -0.00002 0.00011 0.00000 0.00004 174 4YZ -0.00004 0.00000 -0.00010 0.00003 -0.00002 175 23 O 1S 0.00023 0.00055 -0.00003 0.00001 -0.00002 176 2S -0.00026 -0.00102 0.00016 0.00007 -0.00012 177 2PX -0.00052 -0.00373 0.00198 0.00001 0.00046 178 2PY -0.00072 -0.00118 0.00006 -0.00039 -0.00013 179 2PZ -0.00105 -0.00490 0.00230 0.00007 0.00004 180 3S -0.00009 -0.00206 -0.00025 -0.00072 0.00075 181 3PX -0.00013 -0.00316 0.00175 -0.00043 0.00077 182 3PY -0.00055 -0.00072 0.00042 -0.00019 -0.00010 183 3PZ -0.00049 -0.00412 0.00240 -0.00029 0.00005 184 4XX -0.00010 0.00012 -0.00014 0.00015 -0.00005 185 4YY 0.00006 0.00005 0.00002 0.00002 -0.00006 186 4ZZ 0.00004 -0.00003 0.00017 -0.00011 0.00002 187 4XY 0.00002 0.00013 -0.00006 -0.00002 -0.00005 188 4XZ -0.00004 0.00007 -0.00003 0.00006 0.00001 189 4YZ 0.00008 0.00014 -0.00004 -0.00004 0.00002 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.05943 0.32317 33 2PX 0.00083 0.00632 0.35992 34 2PY -0.00258 -0.00130 -0.01403 0.40873 35 2PZ -0.00441 0.01066 -0.03381 -0.02218 0.38742 36 3S -0.20447 0.29256 -0.05712 -0.00198 -0.00925 37 3PX 0.00418 -0.00219 0.18735 0.02392 0.03754 38 3PY 0.00975 0.00723 0.02973 0.13854 -0.00263 39 3PZ 0.00874 -0.01518 0.04673 0.00756 0.17821 40 4XX -0.01219 -0.01140 0.00059 -0.00677 -0.00935 41 4YY -0.01817 0.00144 -0.00402 0.02139 -0.00294 42 4ZZ -0.01332 -0.00799 0.00183 -0.00895 0.00877 43 4XY 0.00134 -0.00303 -0.00845 -0.00336 0.00299 44 4XZ 0.00254 -0.00564 -0.00235 0.00557 0.00254 45 4YZ 0.00138 -0.00309 0.00335 -0.00092 -0.01143 46 4 C 1S -0.00469 0.00636 -0.00324 -0.01023 -0.00351 47 2S 0.00636 -0.01996 0.00538 0.02833 0.01001 48 2PX -0.00325 0.00537 -0.09221 -0.02239 -0.03272 49 2PY 0.01023 -0.02834 0.02244 0.03697 0.01933 50 2PZ -0.00351 0.01001 -0.03278 -0.01931 -0.06338 51 3S 0.02939 -0.02953 0.02396 0.03315 -0.01948 52 3PX -0.00261 0.00470 -0.08136 -0.02644 -0.04053 53 3PY 0.01155 -0.00747 0.01624 -0.00953 -0.01711 54 3PZ -0.00265 0.00941 -0.02861 -0.01994 -0.05373 55 4XX -0.00042 -0.00018 0.00141 0.00105 0.00171 56 4YY -0.00082 0.00050 -0.00117 -0.00130 -0.00176 57 4ZZ -0.00045 -0.00023 -0.00098 0.00050 -0.00029 58 4XY 0.00010 -0.00026 -0.00047 0.00065 0.00105 59 4XZ -0.00001 -0.00058 -0.00119 0.00017 -0.00080 60 4YZ 0.00036 -0.00054 0.00108 0.00065 -0.00213 61 5 H 1S -0.00731 0.01725 -0.00227 -0.01458 0.03409 62 2S -0.01235 0.02531 -0.00659 -0.03006 0.07008 63 6 H 1S 0.01297 -0.02822 0.01429 0.00410 -0.04329 64 2S 0.01894 -0.03426 0.03409 -0.00001 -0.09303 65 7 H 1S -0.05970 0.11309 -0.03697 0.26255 -0.02386 66 2S -0.01326 0.02695 -0.02513 0.24076 -0.00304 67 8 H 1S -0.00246 0.00741 -0.00510 -0.00904 -0.00793 68 2S -0.00333 0.01314 -0.01571 -0.02515 -0.02842 69 9 C 1S 0.01250 -0.02354 -0.04267 0.02956 0.03885 70 2S -0.02433 0.03981 0.08669 -0.05427 -0.07989 71 2PX 0.05303 -0.11358 -0.14635 0.10206 0.15099 72 2PY -0.02379 0.05004 0.09917 -0.03151 -0.05994 73 2PZ -0.03925 0.07936 0.13832 -0.06947 -0.09261 74 3S 0.00929 0.01815 0.08623 -0.11301 -0.09950 75 3PX 0.00931 -0.03450 -0.08045 0.05039 0.07011 76 3PY -0.00488 0.00854 0.05487 0.00411 -0.02522 77 3PZ -0.00595 0.02441 0.07526 -0.03305 -0.03487 78 4XX -0.00213 0.00318 -0.00624 -0.00424 -0.00682 79 4YY 0.00069 -0.00219 -0.00193 0.01004 0.00170 80 4ZZ -0.00060 0.00059 0.00418 -0.00135 0.01000 81 4XY 0.00337 -0.00623 -0.00483 -0.00287 0.00612 82 4XZ 0.00443 -0.00883 -0.00638 0.00589 0.00121 83 4YZ -0.00256 0.00459 0.00613 0.00225 -0.00225 84 10 H 1S 0.00832 -0.01858 -0.01155 0.00245 0.03483 85 2S 0.01288 -0.02370 -0.00271 0.01112 0.08428 86 11 H 1S 0.00792 -0.02369 -0.02676 0.00440 0.00955 87 2S 0.01210 -0.03000 -0.06959 0.00601 0.00580 88 12 C 1S -0.00187 0.00452 0.00289 -0.00978 -0.00497 89 2S 0.00486 -0.00924 -0.01170 0.01891 0.01164 90 2PX -0.00268 0.01217 0.01585 -0.00679 -0.01118 91 2PY 0.00986 -0.02594 -0.02943 0.03480 0.01199 92 2PZ 0.00286 -0.00839 -0.00830 0.00532 0.00901 93 3S -0.00390 -0.01093 0.01756 0.08171 0.03867 94 3PX 0.00100 0.00567 0.01491 -0.00186 -0.01236 95 3PY 0.00654 -0.02138 -0.01647 0.05323 0.01642 96 3PZ -0.00050 -0.00555 -0.00325 0.00788 0.00948 97 4XX 0.00020 -0.00051 0.00289 0.00128 0.00231 98 4YY -0.00053 0.00086 -0.00021 -0.00202 -0.00245 99 4ZZ -0.00032 0.00079 -0.00140 -0.00089 -0.00142 100 4XY 0.00129 -0.00291 -0.00461 0.00393 0.00428 101 4XZ -0.00019 0.00071 0.00102 -0.00055 -0.00065 102 4YZ -0.00090 0.00179 0.00474 -0.00235 -0.00258 103 13 H 1S -0.00202 0.00886 0.02407 -0.00483 -0.00172 104 2S -0.00282 0.00868 0.03116 -0.01341 -0.00246 105 14 H 1S -0.00401 0.01066 0.00792 -0.01046 -0.01465 106 2S -0.00549 0.01189 0.00435 -0.02110 -0.02893 107 15 C 1S 0.00025 0.00026 0.00137 -0.00015 0.00016 108 2S -0.00006 0.00034 -0.00337 -0.00054 0.00017 109 2PX -0.00108 0.00207 -0.00740 -0.00092 -0.00238 110 2PY -0.00068 0.00108 -0.00752 0.00107 -0.00085 111 2PZ 0.00007 0.00004 0.00722 0.00215 0.00455 112 3S -0.00128 -0.00122 -0.01090 0.00003 -0.00055 113 3PX -0.00068 -0.00013 -0.00125 -0.00021 -0.00392 114 3PY -0.00003 -0.00068 -0.00936 -0.00263 -0.00552 115 3PZ 0.00106 -0.00181 0.01789 0.00420 0.01281 116 4XX 0.00048 -0.00042 0.00239 0.00028 0.00103 117 4YY 0.00013 -0.00008 -0.00003 0.00012 0.00030 118 4ZZ -0.00039 0.00057 -0.00261 -0.00066 -0.00122 119 4XY 0.00036 -0.00077 0.00255 0.00083 0.00134 120 4XZ 0.00011 -0.00007 0.00006 -0.00024 0.00013 121 4YZ 0.00054 -0.00090 0.00280 0.00054 0.00144 122 16 C 1S -0.00125 0.00386 -0.00398 -0.00599 -0.00303 123 2S 0.00319 -0.00360 0.01064 0.00961 0.00922 124 2PX 0.00538 -0.01635 -0.00171 0.00607 0.00329 125 2PY 0.00259 -0.00594 0.02276 0.02096 0.01508 126 2PZ 0.00613 -0.01546 0.00826 0.00662 0.00789 127 3S 0.00086 -0.02498 0.01082 0.05315 -0.00593 128 3PX 0.00353 -0.00996 0.00226 0.00636 0.02215 129 3PY -0.00036 -0.00595 -0.00201 0.01890 -0.01448 130 3PZ 0.00353 -0.01870 0.00690 0.00779 -0.00843 131 4XX -0.00016 -0.00002 0.00070 -0.00030 0.00052 132 4YY 0.00000 0.00005 -0.00061 -0.00002 -0.00080 133 4ZZ -0.00018 0.00085 0.00095 -0.00049 0.00065 134 4XY -0.00032 0.00024 -0.00565 -0.00277 -0.00410 135 4XZ 0.00011 -0.00052 0.00240 0.00128 0.00226 136 4YZ -0.00055 0.00045 -0.00618 -0.00233 -0.00476 137 17 C 1S -0.00147 0.00182 0.01368 0.00685 0.00689 138 2S 0.00119 -0.01430 -0.02011 -0.00736 -0.01362 139 2PX -0.00632 0.00722 -0.10797 -0.04572 -0.07681 140 2PY 0.00004 -0.00339 -0.03204 -0.02357 -0.01697 141 2PZ -0.01081 0.01516 -0.10706 -0.03460 -0.08737 142 3S 0.01521 0.00283 -0.05573 -0.05148 -0.00667 143 3PX 0.00393 -0.00876 -0.05402 -0.02835 -0.06204 144 3PY 0.00195 -0.00948 -0.03170 0.01021 -0.03237 145 3PZ -0.00016 0.01057 -0.07630 -0.02506 -0.03966 146 4XX -0.00156 0.00291 -0.00342 -0.00280 -0.00655 147 4YY 0.00014 -0.00121 0.00212 0.00335 0.00171 148 4ZZ -0.00017 -0.00024 0.00024 -0.00073 0.00275 149 4XY -0.00075 0.00183 -0.00244 0.00112 -0.00236 150 4XZ -0.00159 0.00366 -0.00738 -0.00300 -0.00460 151 4YZ -0.00090 0.00218 -0.00148 0.00141 -0.00159 152 18 H 1S -0.00138 0.00168 -0.00775 -0.00188 -0.00412 153 2S -0.00283 0.00407 -0.02169 -0.00690 -0.01856 154 19 H 1S -0.00262 0.00593 -0.02055 -0.01058 -0.01597 155 2S -0.00401 0.00650 -0.03687 -0.01929 -0.04082 156 20 H 1S 0.00680 -0.01584 0.01706 -0.00025 0.02379 157 2S 0.00742 -0.01334 0.04586 0.01008 0.05280 158 21 H 1S 0.00160 -0.00198 0.01044 0.00157 0.00437 159 2S 0.00238 -0.00252 0.02213 0.00338 0.00788 160 22 O 1S -0.00019 -0.00114 0.00169 0.00107 0.00057 161 2S 0.00003 0.00175 -0.00715 -0.00299 -0.00535 162 2PX -0.00138 0.00858 -0.00723 -0.00761 -0.00554 163 2PY 0.00004 0.00064 -0.00415 -0.00761 -0.00339 164 2PZ -0.00020 0.00559 0.00812 0.00585 0.00566 165 3S 0.00213 0.00638 -0.00237 -0.00661 0.01288 166 3PX -0.00124 0.00944 -0.00688 -0.00747 -0.00100 167 3PY 0.00053 0.00104 0.00005 -0.00707 0.00142 168 3PZ -0.00087 0.00633 0.00493 0.00343 0.00113 169 4XX 0.00024 -0.00066 0.00022 0.00022 -0.00014 170 4YY -0.00017 -0.00029 -0.00086 -0.00009 -0.00120 171 4ZZ -0.00040 0.00017 -0.00180 -0.00054 -0.00166 172 4XY 0.00005 0.00030 0.00024 0.00011 0.00041 173 4XZ 0.00005 -0.00014 0.00062 0.00026 0.00041 174 4YZ 0.00001 0.00008 -0.00079 -0.00033 -0.00059 175 23 O 1S -0.00086 0.00348 -0.00873 -0.00063 -0.00199 176 2S 0.00224 -0.00651 0.01883 0.00084 0.00621 177 2PX 0.01185 -0.02131 0.07647 0.01692 0.03520 178 2PY 0.00215 -0.00271 0.00687 -0.00369 0.00321 179 2PZ 0.01175 -0.01620 0.06910 0.01997 0.04091 180 3S 0.00145 -0.01676 0.05077 0.00542 0.00301 181 3PX 0.00828 -0.01904 0.06639 0.01536 0.02831 182 3PY 0.00122 0.00007 0.00041 -0.00448 0.00369 183 3PZ 0.00998 -0.01248 0.06013 0.01975 0.04048 184 4XX -0.00002 0.00011 -0.00361 -0.00142 -0.00196 185 4YY -0.00011 0.00102 -0.00006 0.00088 0.00052 186 4ZZ 0.00018 0.00085 0.00105 -0.00005 0.00179 187 4XY -0.00045 0.00109 -0.00311 -0.00056 -0.00081 188 4XZ -0.00021 0.00075 -0.00244 -0.00031 -0.00115 189 4YZ -0.00044 0.00075 -0.00161 0.00010 -0.00113 36 37 38 39 40 36 3S 0.31793 37 3PX -0.03832 0.11483 38 3PY -0.01285 0.02644 0.06070 39 3PZ -0.03447 0.05050 0.00947 0.10188 40 4XX -0.00907 -0.00211 -0.00270 -0.00364 0.00135 41 4YY 0.00397 -0.00050 0.00646 -0.00111 -0.00047 42 4ZZ -0.00870 0.00204 -0.00220 0.00397 0.00016 43 4XY -0.00148 -0.00372 -0.00224 -0.00024 0.00013 44 4XZ -0.00417 0.00028 0.00184 0.00076 -0.00008 45 4YZ -0.00280 -0.00021 -0.00009 -0.00411 0.00041 46 4 C 1S 0.02939 -0.00261 -0.01154 -0.00265 -0.00042 47 2S -0.02952 0.00470 0.00746 0.00941 -0.00018 48 2PX 0.02408 -0.08133 -0.01626 -0.02856 0.00141 49 2PY -0.03317 0.02648 -0.00953 0.01998 -0.00105 50 2PZ -0.01938 -0.04054 0.01709 -0.05375 0.00170 51 3S -0.04428 0.01866 0.00752 -0.00406 -0.00026 52 3PX 0.01877 -0.06716 -0.01350 -0.03566 0.00180 53 3PY -0.00755 0.01349 -0.01262 -0.00605 -0.00016 54 3PZ -0.00401 -0.03566 0.00606 -0.03686 0.00125 55 4XX -0.00027 0.00180 0.00016 0.00125 0.00003 56 4YY 0.00050 -0.00098 0.00015 -0.00130 -0.00005 57 4ZZ 0.00045 -0.00094 0.00038 -0.00037 0.00008 58 4XY -0.00013 -0.00097 0.00051 0.00083 -0.00009 59 4XZ -0.00015 -0.00065 0.00016 -0.00155 -0.00005 60 4YZ -0.00203 0.00055 0.00099 -0.00193 0.00002 61 5 H 1S 0.03847 -0.00273 -0.00555 0.02946 -0.00002 62 2S 0.04644 -0.00107 -0.01423 0.04531 -0.00089 63 6 H 1S -0.05145 -0.00239 0.00751 -0.02121 0.00322 64 2S -0.05499 -0.00049 0.00843 -0.03908 0.00475 65 7 H 1S 0.11351 -0.00300 0.08677 -0.01221 -0.00838 66 2S 0.03021 0.00733 0.07560 0.00632 -0.00615 67 8 H 1S 0.00618 -0.00751 0.00885 -0.00742 0.00003 68 2S 0.01622 -0.01713 0.00179 -0.02123 0.00000 69 9 C 1S 0.00126 -0.00287 0.00512 0.00424 -0.00301 70 2S 0.01335 0.01511 -0.01521 -0.01548 0.00484 71 2PX -0.07874 -0.05752 0.01085 0.05667 0.00690 72 2PY 0.02986 0.04477 -0.00975 -0.02602 0.00489 73 2PZ 0.08443 0.04041 -0.01904 -0.02857 0.00705 74 3S -0.01827 0.00011 -0.02644 -0.02209 0.00735 75 3PX -0.01306 -0.03324 0.00302 0.02351 0.00270 76 3PY -0.00186 0.02703 -0.00012 -0.00422 0.00268 77 3PZ 0.01829 0.02581 -0.00352 -0.00631 0.00351 78 4XX 0.00595 -0.00534 -0.00288 -0.00520 0.00069 79 4YY -0.00174 0.00023 0.00372 0.00149 -0.00037 80 4ZZ -0.00250 0.00432 0.00064 0.00519 -0.00048 81 4XY -0.00431 -0.00260 -0.00260 0.00307 0.00041 82 4XZ -0.00707 -0.00299 0.00083 0.00034 0.00046 83 4YZ 0.00450 0.00275 0.00152 -0.00026 0.00011 84 10 H 1S -0.04269 0.00431 0.00252 0.01826 -0.00256 85 2S -0.04931 0.02147 0.00954 0.04041 -0.00468 86 11 H 1S -0.00775 -0.02680 -0.01403 0.00319 0.00908 87 2S 0.00113 -0.04477 -0.01817 -0.00986 0.00752 88 12 C 1S 0.00067 0.00077 -0.00307 -0.00549 0.00046 89 2S -0.00689 -0.00474 0.00891 0.01075 -0.00101 90 2PX -0.01447 0.01780 0.02389 -0.02873 0.00038 91 2PY -0.02606 -0.01867 0.01201 0.01717 -0.00287 92 2PZ -0.01334 -0.00817 -0.00978 0.00672 -0.00090 93 3S -0.01258 0.01987 0.03099 0.03873 -0.00246 94 3PX -0.01098 0.01331 0.01262 -0.01664 -0.00012 95 3PY -0.01854 -0.00366 0.01607 0.01298 -0.00215 96 3PZ -0.00914 -0.00396 -0.00080 0.00643 -0.00046 97 4XX -0.00104 0.00343 0.00004 0.00098 -0.00006 98 4YY 0.00051 -0.00165 -0.00048 -0.00048 0.00012 99 4ZZ 0.00066 -0.00144 0.00039 -0.00163 0.00012 100 4XY -0.00102 -0.00231 0.00007 0.00234 0.00016 101 4XZ 0.00036 0.00103 0.00076 -0.00092 0.00002 102 4YZ 0.00233 0.00203 -0.00063 -0.00069 0.00025 103 13 H 1S -0.00855 0.02233 0.01114 -0.01166 -0.00044 104 2S -0.00454 0.02868 0.00364 -0.01166 -0.00081 105 14 H 1S 0.01531 0.00234 0.00396 -0.00948 0.00158 106 2S 0.01546 -0.00662 0.00026 -0.02043 0.00254 107 15 C 1S -0.00419 0.00011 0.00055 0.00092 0.00019 108 2S 0.00367 0.00105 0.00171 -0.00439 -0.00027 109 2PX 0.01184 0.00102 0.00001 -0.01205 -0.00069 110 2PY 0.00687 -0.00036 0.00551 -0.00635 -0.00041 111 2PZ 0.00597 0.00526 -0.00624 0.00580 -0.00039 112 3S 0.00440 -0.00168 0.00133 -0.00772 -0.00040 113 3PX -0.00239 0.00022 0.00343 -0.00317 0.00035 114 3PY -0.00405 -0.00578 0.00180 -0.00555 0.00022 115 3PZ -0.01247 0.01009 0.00613 0.01233 -0.00006 116 4XX -0.00389 0.00121 0.00208 0.00178 0.00025 117 4YY -0.00108 -0.00037 0.00031 0.00056 -0.00005 118 4ZZ 0.00517 -0.00102 -0.00271 -0.00226 -0.00018 119 4XY -0.00118 0.00217 0.00107 0.00122 0.00006 120 4XZ -0.00128 -0.00026 0.00014 0.00085 0.00007 121 4YZ -0.00448 0.00182 0.00117 0.00203 0.00014 122 16 C 1S 0.00097 -0.00330 -0.00030 -0.00403 0.00028 123 2S -0.00736 0.00825 0.00323 0.00922 -0.00063 124 2PX 0.00706 0.01411 -0.01319 0.00077 -0.00025 125 2PY -0.00905 0.01745 -0.00081 0.02611 -0.00114 126 2PZ -0.00982 0.02764 -0.00949 0.00063 0.00002 127 3S -0.02212 0.00933 0.00883 0.00554 -0.00036 128 3PX 0.00105 0.01306 -0.00606 0.00968 -0.00088 129 3PY -0.00962 -0.00727 0.00353 0.00052 0.00054 130 3PZ -0.00938 0.01638 -0.00525 -0.00741 0.00063 131 4XX 0.00027 0.00107 -0.00072 -0.00014 -0.00006 132 4YY 0.00112 -0.00042 -0.00022 -0.00028 0.00004 133 4ZZ -0.00089 0.00009 0.00101 0.00051 0.00004 134 4XY 0.00044 -0.00363 -0.00123 -0.00344 0.00017 135 4XZ 0.00074 0.00255 -0.00087 0.00210 -0.00011 136 4YZ 0.00281 -0.00451 -0.00179 -0.00382 0.00022 137 17 C 1S 0.00714 -0.00111 0.00262 0.00669 -0.00119 138 2S -0.00409 -0.00114 -0.00632 -0.01098 0.00221 139 2PX 0.00958 -0.06683 -0.02032 -0.06163 0.00280 140 2PY -0.00179 -0.01518 -0.00173 -0.02888 0.00257 141 2PZ 0.05190 -0.07059 -0.03137 -0.06444 0.00456 142 3S 0.02033 -0.02122 -0.02148 -0.02105 0.00229 143 3PX -0.00297 -0.03634 -0.01163 -0.04387 0.00299 144 3PY -0.00295 -0.02222 -0.00017 -0.02389 0.00194 145 3PZ 0.03069 -0.04596 -0.01933 -0.03737 0.00216 146 4XX 0.00838 -0.00322 -0.00323 -0.00528 -0.00011 147 4YY -0.00304 0.00146 0.00141 0.00199 -0.00011 148 4ZZ -0.00392 0.00022 0.00186 0.00185 0.00018 149 4XY 0.00020 -0.00169 0.00191 -0.00186 -0.00002 150 4XZ 0.00519 -0.00548 -0.00236 -0.00373 -0.00011 151 4YZ 0.00187 -0.00266 0.00051 0.00001 0.00004 152 18 H 1S 0.01933 -0.00153 -0.01078 -0.00685 -0.00064 153 2S 0.03523 -0.01105 -0.02148 -0.01678 -0.00053 154 19 H 1S 0.01055 -0.02225 0.00118 -0.01498 0.00075 155 2S 0.01275 -0.03697 -0.00148 -0.03037 0.00213 156 20 H 1S -0.03263 0.02261 0.01163 0.00880 0.00021 157 2S -0.03942 0.04222 0.01806 0.03069 -0.00136 158 21 H 1S -0.01720 0.00331 0.00795 0.01004 0.00089 159 2S -0.02995 0.00813 0.01450 0.01801 0.00148 160 22 O 1S 0.00667 0.00085 -0.00316 0.00068 -0.00009 161 2S -0.01634 -0.00403 0.00709 -0.00510 0.00031 162 2PX -0.01197 -0.01225 0.01426 -0.00722 0.00067 163 2PY -0.01208 -0.00640 -0.00171 -0.00693 0.00026 164 2PZ -0.00816 -0.00380 0.01310 0.01261 -0.00002 165 3S -0.01706 -0.00192 0.00792 0.00881 -0.00036 166 3PX -0.00379 -0.01130 0.00916 -0.00295 0.00025 167 3PY -0.00922 -0.00302 -0.00093 -0.00237 0.00006 168 3PZ -0.00684 -0.00571 0.01148 0.00746 0.00007 169 4XX -0.00102 0.00048 0.00015 -0.00004 0.00006 170 4YY -0.00025 -0.00062 -0.00008 -0.00132 0.00002 171 4ZZ 0.00127 -0.00159 -0.00068 -0.00120 0.00004 172 4XY -0.00057 0.00002 0.00044 0.00031 -0.00001 173 4XZ 0.00009 0.00076 -0.00008 0.00043 0.00000 174 4YZ -0.00013 -0.00066 0.00020 -0.00039 0.00005 175 23 O 1S -0.00107 -0.00057 0.00514 -0.00590 -0.00014 176 2S 0.00914 0.00307 -0.01310 0.01140 0.00041 177 2PX -0.07258 0.05136 0.03423 0.04478 0.00489 178 2PY -0.03656 -0.01295 -0.00793 0.02232 0.00060 179 2PZ -0.12239 0.04064 0.05979 0.05634 0.00346 180 3S -0.01440 0.01291 -0.01030 0.02354 0.00009 181 3PX -0.06255 0.04293 0.02955 0.03648 0.00300 182 3PY -0.02152 -0.01032 -0.00637 0.01453 0.00032 183 3PZ -0.08928 0.03625 0.04461 0.04903 0.00237 184 4XX -0.00039 -0.00204 -0.00030 -0.00148 0.00029 185 4YY 0.00297 0.00123 0.00072 -0.00117 -0.00013 186 4ZZ 0.00104 0.00104 -0.00026 0.00072 -0.00015 187 4XY 0.00252 -0.00224 -0.00113 -0.00149 -0.00021 188 4XZ -0.00002 -0.00175 0.00020 -0.00079 0.00005 189 4YZ 0.00450 -0.00101 -0.00181 -0.00153 -0.00018 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00075 0.00133 43 4XY -0.00021 0.00018 0.00048 44 4XZ 0.00035 0.00008 0.00000 0.00093 45 4YZ -0.00018 -0.00004 -0.00023 -0.00006 0.00070 46 4 C 1S -0.00082 -0.00045 -0.00010 -0.00001 -0.00036 47 2S 0.00050 -0.00023 0.00026 -0.00058 0.00054 48 2PX -0.00117 -0.00098 0.00047 -0.00120 -0.00108 49 2PY 0.00130 -0.00050 0.00065 -0.00017 0.00065 50 2PZ -0.00176 -0.00029 -0.00105 -0.00081 0.00213 51 3S 0.00050 0.00044 0.00013 -0.00015 0.00203 52 3PX -0.00098 -0.00095 0.00096 -0.00065 -0.00055 53 3PY -0.00015 -0.00039 0.00051 -0.00016 0.00100 54 3PZ -0.00129 -0.00036 -0.00083 -0.00155 0.00193 55 4XX -0.00005 0.00008 0.00009 -0.00005 -0.00002 56 4YY 0.00034 -0.00016 -0.00010 0.00002 -0.00012 57 4ZZ -0.00016 0.00013 -0.00001 0.00023 0.00008 58 4XY 0.00010 0.00001 -0.00021 0.00008 0.00006 59 4XZ 0.00002 0.00023 -0.00008 0.00048 0.00003 60 4YZ 0.00012 -0.00008 0.00006 -0.00003 -0.00021 61 5 H 1S -0.00252 0.00058 -0.00017 0.00004 0.00108 62 2S -0.00366 0.00156 0.00008 -0.00011 0.00044 63 6 H 1S -0.00541 0.00600 -0.00051 -0.00386 0.00430 64 2S -0.00514 0.00363 -0.00147 -0.00294 0.00652 65 7 H 1S 0.01634 -0.00970 -0.00294 0.00195 -0.00193 66 2S 0.01547 -0.00749 -0.00221 0.00327 -0.00199 67 8 H 1S 0.00078 -0.00025 -0.00060 0.00019 -0.00046 68 2S 0.00151 -0.00121 -0.00074 0.00014 -0.00050 69 9 C 1S 0.00152 -0.00046 0.00269 0.00424 -0.00254 70 2S -0.00335 -0.00021 -0.00520 -0.00790 0.00490 71 2PX 0.00295 -0.00146 0.00477 0.00514 -0.00639 72 2PY -0.00942 0.00199 0.00388 -0.00539 -0.00200 73 2PZ -0.00237 -0.01051 -0.00544 -0.00063 0.00306 74 3S -0.00711 0.00067 -0.00478 -0.01018 0.00601 75 3PX 0.00232 -0.00186 0.00237 0.00209 -0.00363 76 3PY -0.00354 0.00038 0.00166 -0.00317 -0.00065 77 3PZ -0.00166 -0.00397 -0.00262 0.00003 0.00136 78 4XX -0.00031 -0.00048 0.00024 0.00000 0.00003 79 4YY 0.00085 -0.00031 -0.00021 0.00028 0.00005 80 4ZZ -0.00037 0.00078 0.00019 -0.00015 -0.00036 81 4XY -0.00026 0.00010 0.00020 0.00005 -0.00015 82 4XZ 0.00015 0.00002 0.00020 0.00022 -0.00004 83 4YZ 0.00014 -0.00047 -0.00025 0.00008 0.00003 84 10 H 1S -0.00269 0.00791 0.00210 -0.00374 -0.00097 85 2S -0.00208 0.00849 0.00253 -0.00082 -0.00283 86 11 H 1S -0.00247 -0.00320 0.00111 -0.00095 -0.00128 87 2S -0.00184 -0.00276 0.00255 0.00190 -0.00142 88 12 C 1S -0.00143 0.00053 0.00093 0.00006 -0.00064 89 2S 0.00324 -0.00125 -0.00173 -0.00013 0.00122 90 2PX -0.00081 0.00175 0.00065 0.00150 -0.00066 91 2PY 0.00805 -0.00211 -0.00626 0.00190 0.00405 92 2PZ 0.00076 -0.00044 -0.00061 -0.00116 0.00038 93 3S 0.00585 -0.00262 -0.00246 -0.00095 0.00080 94 3PX 0.00012 0.00058 0.00024 0.00058 -0.00034 95 3PY 0.00551 -0.00111 -0.00285 0.00258 0.00138 96 3PZ 0.00038 0.00007 -0.00043 -0.00070 -0.00007 97 4XX -0.00011 0.00016 0.00021 0.00011 -0.00009 98 4YY 0.00008 -0.00010 -0.00028 -0.00025 0.00020 99 4ZZ -0.00024 0.00004 0.00016 0.00001 -0.00013 100 4XY 0.00017 -0.00014 0.00009 0.00011 -0.00019 101 4XZ -0.00004 0.00008 0.00002 0.00009 0.00000 102 4YZ -0.00010 -0.00028 -0.00011 0.00003 0.00008 103 13 H 1S -0.00103 0.00158 0.00091 0.00023 -0.00040 104 2S -0.00204 0.00285 0.00120 0.00120 -0.00008 105 14 H 1S -0.00149 -0.00042 0.00087 0.00004 -0.00047 106 2S -0.00246 -0.00047 0.00078 0.00028 -0.00048 107 15 C 1S 0.00011 -0.00013 -0.00001 -0.00031 0.00002 108 2S -0.00014 0.00063 -0.00017 0.00102 -0.00002 109 2PX 0.00013 0.00055 -0.00015 0.00053 0.00008 110 2PY 0.00016 0.00011 0.00030 0.00031 0.00010 111 2PZ 0.00021 0.00007 -0.00034 0.00018 -0.00021 112 3S 0.00008 0.00088 -0.00014 0.00215 -0.00004 113 3PX 0.00019 -0.00033 -0.00001 -0.00071 0.00001 114 3PY -0.00015 0.00015 0.00014 0.00032 0.00012 115 3PZ 0.00018 0.00030 -0.00058 0.00027 -0.00048 116 4XX -0.00003 -0.00006 -0.00003 -0.00014 -0.00005 117 4YY 0.00003 0.00001 0.00004 -0.00002 0.00000 118 4ZZ -0.00001 0.00000 0.00003 0.00007 0.00003 119 4XY -0.00002 0.00004 0.00001 0.00008 0.00002 120 4XZ -0.00001 -0.00002 0.00003 -0.00004 -0.00001 121 4YZ -0.00005 0.00007 -0.00003 0.00014 0.00000 122 16 C 1S -0.00028 -0.00012 -0.00035 -0.00057 -0.00037 123 2S 0.00069 0.00049 0.00033 0.00100 0.00050 124 2PX -0.00033 0.00270 0.00141 0.00596 0.00158 125 2PY 0.00144 -0.00129 0.00105 -0.00141 0.00049 126 2PZ -0.00043 0.00302 0.00092 0.00630 0.00136 127 3S 0.00237 0.00044 0.00033 0.00273 0.00138 128 3PX -0.00035 0.00259 0.00053 0.00453 0.00045 129 3PY 0.00129 -0.00181 0.00017 -0.00163 0.00028 130 3PZ -0.00040 0.00207 0.00059 0.00438 0.00126 131 4XX -0.00006 0.00011 -0.00006 0.00016 0.00001 132 4YY 0.00000 -0.00004 0.00004 0.00005 0.00004 133 4ZZ 0.00000 -0.00007 -0.00007 -0.00027 -0.00010 134 4XY -0.00013 0.00007 0.00010 0.00028 0.00013 135 4XZ 0.00006 -0.00004 0.00009 -0.00002 0.00001 136 4YZ -0.00008 -0.00005 0.00013 0.00017 0.00013 137 17 C 1S 0.00031 -0.00079 -0.00025 -0.00155 -0.00052 138 2S -0.00170 0.00089 0.00108 0.00396 0.00126 139 2PX -0.00228 0.00195 0.00260 0.00702 0.00284 140 2PY -0.00277 0.00189 -0.00084 0.00397 -0.00033 141 2PZ -0.00087 -0.00148 0.00275 0.00337 0.00283 142 3S -0.00371 0.00149 0.00194 0.00522 0.00088 143 3PX -0.00215 0.00160 0.00122 0.00477 0.00262 144 3PY 0.00008 -0.00042 -0.00012 0.00252 0.00075 145 3PZ -0.00093 -0.00009 0.00190 0.00339 0.00109 146 4XX -0.00002 -0.00015 -0.00005 -0.00026 0.00014 147 4YY 0.00018 0.00004 -0.00003 0.00012 -0.00001 148 4ZZ -0.00005 0.00002 0.00000 -0.00011 -0.00014 149 4XY 0.00010 -0.00014 -0.00002 -0.00016 -0.00001 150 4XZ 0.00004 -0.00022 0.00016 -0.00023 0.00006 151 4YZ 0.00019 -0.00036 -0.00002 -0.00047 -0.00005 152 18 H 1S -0.00001 0.00019 0.00000 0.00050 0.00011 153 2S -0.00024 -0.00051 0.00061 -0.00062 0.00069 154 19 H 1S -0.00032 -0.00040 -0.00020 -0.00072 -0.00014 155 2S -0.00059 -0.00141 0.00002 -0.00160 0.00009 156 20 H 1S -0.00172 0.00265 -0.00062 0.00336 -0.00055 157 2S -0.00082 0.00290 -0.00087 0.00165 -0.00155 158 21 H 1S -0.00014 -0.00027 -0.00012 -0.00054 -0.00019 159 2S 0.00005 -0.00087 -0.00028 -0.00200 -0.00042 160 22 O 1S -0.00007 -0.00017 0.00011 -0.00009 0.00002 161 2S 0.00009 0.00039 -0.00025 0.00036 0.00004 162 2PX 0.00003 -0.00016 -0.00121 -0.00187 -0.00076 163 2PY -0.00072 0.00072 -0.00066 0.00078 -0.00013 164 2PZ 0.00107 -0.00087 -0.00055 -0.00320 -0.00079 165 3S -0.00018 0.00073 -0.00031 0.00038 -0.00033 166 3PX 0.00004 -0.00040 -0.00090 -0.00188 -0.00074 167 3PY -0.00073 0.00084 -0.00058 0.00088 -0.00014 168 3PZ 0.00081 -0.00100 -0.00051 -0.00313 -0.00068 169 4XX 0.00000 0.00007 0.00002 0.00015 0.00002 170 4YY -0.00001 0.00004 -0.00003 0.00009 0.00002 171 4ZZ 0.00001 -0.00011 0.00003 -0.00015 -0.00001 172 4XY 0.00003 -0.00002 -0.00002 -0.00009 -0.00003 173 4XZ 0.00001 -0.00001 0.00003 -0.00002 0.00000 174 4YZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 175 23 O 1S 0.00030 0.00013 0.00009 0.00014 0.00009 176 2S -0.00063 -0.00025 -0.00031 -0.00020 -0.00022 177 2PX -0.00105 0.00019 -0.00141 0.00080 -0.00046 178 2PY -0.00025 -0.00007 -0.00008 -0.00002 -0.00036 179 2PZ 0.00007 0.00117 -0.00060 0.00137 -0.00047 180 3S -0.00065 0.00050 -0.00094 -0.00106 0.00041 181 3PX -0.00056 0.00051 -0.00124 0.00013 -0.00028 182 3PY -0.00010 -0.00027 0.00015 -0.00035 -0.00038 183 3PZ 0.00022 0.00048 -0.00066 0.00036 -0.00077 184 4XX -0.00011 -0.00001 0.00009 0.00026 0.00004 185 4YY 0.00008 -0.00001 -0.00002 0.00006 -0.00002 186 4ZZ 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 187 4XY 0.00003 0.00002 0.00002 0.00002 -0.00003 188 4XZ 0.00005 -0.00008 0.00007 -0.00009 0.00001 189 4YZ 0.00005 -0.00011 0.00001 -0.00018 0.00001 46 47 48 49 50 46 4 C 1S 2.05517 47 2S -0.05943 0.32317 48 2PX 0.00083 0.00632 0.35995 49 2PY 0.00258 0.00129 0.01405 0.40872 50 2PZ -0.00441 0.01067 -0.03382 0.02221 0.38740 51 3S -0.20446 0.29256 -0.05713 0.00199 -0.00929 52 3PX 0.00418 -0.00218 0.18728 -0.02395 0.03751 53 3PY -0.00975 -0.00723 -0.02976 0.13856 0.00258 54 3PZ 0.00873 -0.01517 0.04671 -0.00761 0.17825 55 4XX -0.01219 -0.01140 0.00060 0.00678 -0.00935 56 4YY -0.01817 0.00144 -0.00403 -0.02138 -0.00295 57 4ZZ -0.01332 -0.00799 0.00182 0.00894 0.00878 58 4XY -0.00134 0.00304 0.00845 -0.00337 -0.00299 59 4XZ 0.00254 -0.00564 -0.00235 -0.00557 0.00253 60 4YZ -0.00138 0.00310 -0.00335 -0.00093 0.01143 61 5 H 1S 0.01297 -0.02822 0.01430 -0.00410 -0.04329 62 2S 0.01894 -0.03426 0.03412 0.00002 -0.09302 63 6 H 1S -0.00731 0.01725 -0.00229 0.01458 0.03408 64 2S -0.01236 0.02532 -0.00664 0.03005 0.07006 65 7 H 1S -0.00246 0.00741 -0.00510 0.00905 -0.00794 66 2S -0.00333 0.01313 -0.01569 0.02517 -0.02842 67 8 H 1S -0.05970 0.11309 -0.03706 -0.26253 -0.02395 68 2S -0.01326 0.02695 -0.02518 -0.24075 -0.00311 69 9 C 1S -0.00187 0.00452 0.00289 0.00978 -0.00498 70 2S 0.00486 -0.00924 -0.01168 -0.01892 0.01167 71 2PX -0.00268 0.01217 0.01586 0.00678 -0.01117 72 2PY -0.00986 0.02594 0.02943 0.03479 -0.01199 73 2PZ 0.00285 -0.00840 -0.00832 -0.00533 0.00900 74 3S -0.00390 -0.01093 0.01754 -0.08172 0.03867 75 3PX 0.00100 0.00566 0.01500 0.00179 -0.01227 76 3PY -0.00654 0.02137 0.01650 0.05322 -0.01643 77 3PZ -0.00050 -0.00557 -0.00334 -0.00793 0.00942 78 4XX 0.00020 -0.00050 0.00290 -0.00128 0.00231 79 4YY -0.00053 0.00086 -0.00020 0.00202 -0.00244 80 4ZZ -0.00032 0.00078 -0.00141 0.00089 -0.00142 81 4XY -0.00129 0.00291 0.00462 0.00394 -0.00429 82 4XZ -0.00019 0.00072 0.00101 0.00055 -0.00065 83 4YZ 0.00090 -0.00179 -0.00474 -0.00234 0.00257 84 10 H 1S -0.00399 0.01063 0.00785 0.01042 -0.01462 85 2S -0.00547 0.01185 0.00420 0.02105 -0.02893 86 11 H 1S -0.00205 0.00890 0.02413 0.00487 -0.00175 87 2S -0.00285 0.00873 0.03118 0.01351 -0.00257 88 12 C 1S 0.01250 -0.02354 -0.04270 -0.02955 0.03882 89 2S -0.02433 0.03980 0.08676 0.05425 -0.07984 90 2PX 0.05306 -0.11365 -0.14657 -0.10212 0.15100 91 2PY 0.02379 -0.05004 -0.09918 -0.03150 0.05991 92 2PZ -0.03921 0.07925 0.13825 0.06935 -0.09240 93 3S 0.00929 0.01813 0.08638 0.11297 -0.09936 94 3PX 0.00931 -0.03453 -0.08058 -0.05043 0.07008 95 3PY 0.00488 -0.00854 -0.05485 0.00411 0.02521 96 3PZ -0.00594 0.02438 0.07521 0.03296 -0.03476 97 4XX -0.00213 0.00319 -0.00623 0.00425 -0.00682 98 4YY 0.00069 -0.00219 -0.00193 -0.01004 0.00170 99 4ZZ -0.00059 0.00058 0.00416 0.00134 0.01000 100 4XY -0.00337 0.00623 0.00484 -0.00287 -0.00612 101 4XZ 0.00443 -0.00882 -0.00639 -0.00589 0.00118 102 4YZ 0.00256 -0.00459 -0.00613 0.00225 0.00224 103 13 H 1S 0.00792 -0.02369 -0.02677 -0.00443 0.00950 104 2S 0.01211 -0.03001 -0.06963 -0.00605 0.00570 105 14 H 1S 0.00832 -0.01859 -0.01159 -0.00243 0.03482 106 2S 0.01287 -0.02368 -0.00284 -0.01107 0.08421 107 15 C 1S 0.00025 0.00026 0.00136 0.00015 0.00016 108 2S -0.00006 0.00034 -0.00336 0.00053 0.00018 109 2PX -0.00108 0.00207 -0.00739 0.00091 -0.00238 110 2PY 0.00068 -0.00108 0.00751 0.00107 0.00084 111 2PZ 0.00007 0.00004 0.00723 -0.00215 0.00456 112 3S -0.00128 -0.00122 -0.01087 -0.00004 -0.00052 113 3PX -0.00068 -0.00013 -0.00127 0.00021 -0.00392 114 3PY 0.00003 0.00068 0.00934 -0.00263 0.00551 115 3PZ 0.00106 -0.00181 0.01790 -0.00421 0.01283 116 4XX 0.00048 -0.00042 0.00238 -0.00028 0.00103 117 4YY 0.00013 -0.00008 -0.00002 -0.00012 0.00030 118 4ZZ -0.00039 0.00058 -0.00261 0.00067 -0.00122 119 4XY -0.00036 0.00076 -0.00255 0.00083 -0.00134 120 4XZ 0.00011 -0.00007 0.00005 0.00024 0.00013 121 4YZ -0.00054 0.00090 -0.00280 0.00054 -0.00144 122 16 C 1S -0.00147 0.00181 0.01367 -0.00686 0.00689 123 2S 0.00120 -0.01430 -0.02009 0.00736 -0.01362 124 2PX -0.00631 0.00721 -0.10790 0.04577 -0.07683 125 2PY -0.00004 0.00338 0.03206 -0.02358 0.01700 126 2PZ -0.01081 0.01515 -0.10701 0.03466 -0.08741 127 3S 0.01520 0.00285 -0.05569 0.05148 -0.00666 128 3PX 0.00394 -0.00877 -0.05401 0.02839 -0.06207 129 3PY -0.00195 0.00948 0.03171 0.01019 0.03240 130 3PZ -0.00016 0.01058 -0.07626 0.02512 -0.03969 131 4XX -0.00156 0.00290 -0.00342 0.00279 -0.00655 132 4YY 0.00014 -0.00121 0.00212 -0.00335 0.00171 133 4ZZ -0.00017 -0.00024 0.00023 0.00073 0.00275 134 4XY 0.00075 -0.00183 0.00244 0.00111 0.00236 135 4XZ -0.00158 0.00366 -0.00737 0.00300 -0.00460 136 4YZ 0.00090 -0.00218 0.00148 0.00141 0.00159 137 17 C 1S -0.00125 0.00386 -0.00399 0.00599 -0.00303 138 2S 0.00319 -0.00359 0.01065 -0.00961 0.00922 139 2PX 0.00537 -0.01635 -0.00170 -0.00607 0.00329 140 2PY -0.00259 0.00595 -0.02275 0.02097 -0.01508 141 2PZ 0.00613 -0.01544 0.00825 -0.00661 0.00788 142 3S 0.00086 -0.02497 0.01083 -0.05313 -0.00594 143 3PX 0.00353 -0.00995 0.00227 -0.00637 0.02213 144 3PY 0.00036 0.00596 0.00202 0.01889 0.01450 145 3PZ 0.00352 -0.01869 0.00690 -0.00776 -0.00843 146 4XX -0.00016 -0.00003 0.00069 0.00029 0.00052 147 4YY 0.00000 0.00005 -0.00062 0.00002 -0.00080 148 4ZZ -0.00018 0.00085 0.00096 0.00049 0.00066 149 4XY 0.00032 -0.00024 0.00564 -0.00277 0.00410 150 4XZ 0.00011 -0.00052 0.00240 -0.00128 0.00226 151 4YZ 0.00055 -0.00045 0.00618 -0.00234 0.00476 152 18 H 1S -0.00138 0.00168 -0.00774 0.00189 -0.00413 153 2S -0.00283 0.00407 -0.02170 0.00692 -0.01859 154 19 H 1S 0.00680 -0.01583 0.01705 0.00024 0.02380 155 2S 0.00741 -0.01333 0.04581 -0.01009 0.05281 156 20 H 1S -0.00262 0.00593 -0.02055 0.01059 -0.01598 157 2S -0.00401 0.00649 -0.03689 0.01932 -0.04086 158 21 H 1S 0.00160 -0.00198 0.01043 -0.00157 0.00437 159 2S 0.00238 -0.00252 0.02210 -0.00338 0.00787 160 22 O 1S -0.00086 0.00348 -0.00872 0.00063 -0.00200 161 2S 0.00224 -0.00651 0.01883 -0.00084 0.00621 162 2PX 0.01185 -0.02131 0.07644 -0.01694 0.03522 163 2PY -0.00216 0.00272 -0.00691 -0.00369 -0.00323 164 2PZ 0.01175 -0.01620 0.06909 -0.02000 0.04093 165 3S 0.00146 -0.01677 0.05074 -0.00540 0.00302 166 3PX 0.00829 -0.01904 0.06636 -0.01537 0.02833 167 3PY -0.00122 -0.00006 -0.00043 -0.00448 -0.00371 168 3PZ 0.00999 -0.01248 0.06012 -0.01978 0.04050 169 4XX -0.00002 0.00011 -0.00361 0.00142 -0.00196 170 4YY -0.00012 0.00102 -0.00006 -0.00088 0.00051 171 4ZZ 0.00018 0.00085 0.00105 0.00005 0.00179 172 4XY 0.00045 -0.00109 0.00311 -0.00056 0.00081 173 4XZ -0.00021 0.00075 -0.00244 0.00031 -0.00115 174 4YZ 0.00044 -0.00075 0.00161 0.00010 0.00113 175 23 O 1S -0.00019 -0.00114 0.00169 -0.00106 0.00057 176 2S 0.00003 0.00175 -0.00714 0.00299 -0.00535 177 2PX -0.00138 0.00858 -0.00723 0.00761 -0.00553 178 2PY -0.00004 -0.00065 0.00414 -0.00761 0.00338 179 2PZ -0.00020 0.00559 0.00812 -0.00586 0.00567 180 3S 0.00213 0.00638 -0.00236 0.00660 0.01287 181 3PX -0.00123 0.00945 -0.00687 0.00747 -0.00099 182 3PY -0.00053 -0.00104 -0.00006 -0.00706 -0.00142 183 3PZ -0.00087 0.00633 0.00492 -0.00344 0.00113 184 4XX 0.00024 -0.00066 0.00022 -0.00022 -0.00014 185 4YY -0.00017 -0.00029 -0.00086 0.00009 -0.00120 186 4ZZ -0.00040 0.00017 -0.00180 0.00054 -0.00166 187 4XY -0.00005 -0.00030 -0.00024 0.00011 -0.00041 188 4XZ 0.00005 -0.00014 0.00062 -0.00026 0.00041 189 4YZ -0.00001 -0.00008 0.00079 -0.00033 0.00059 51 52 53 54 55 51 3S 0.31795 52 3PX -0.03829 0.11476 53 3PY 0.01289 -0.02646 0.06073 54 3PZ -0.03449 0.05048 -0.00952 0.10193 55 4XX -0.00907 -0.00211 0.00270 -0.00364 0.00135 56 4YY 0.00397 -0.00050 -0.00646 -0.00111 -0.00047 57 4ZZ -0.00871 0.00204 0.00220 0.00397 0.00016 58 4XY 0.00149 0.00372 -0.00225 0.00024 -0.00013 59 4XZ -0.00417 0.00028 -0.00184 0.00075 -0.00008 60 4YZ 0.00280 0.00021 -0.00009 0.00411 -0.00041 61 5 H 1S -0.05143 -0.00238 -0.00750 -0.02122 0.00323 62 2S -0.05497 -0.00047 -0.00841 -0.03910 0.00475 63 6 H 1S 0.03851 -0.00274 0.00556 0.02944 -0.00002 64 2S 0.04649 -0.00110 0.01424 0.04528 -0.00089 65 7 H 1S 0.00618 -0.00750 -0.00884 -0.00741 0.00003 66 2S 0.01622 -0.01711 -0.00178 -0.02121 0.00000 67 8 H 1S 0.11352 -0.00302 -0.08676 -0.01222 -0.00838 68 2S 0.03021 0.00732 -0.07560 0.00633 -0.00615 69 9 C 1S 0.00067 0.00076 0.00307 -0.00550 0.00047 70 2S -0.00689 -0.00471 -0.00891 0.01079 -0.00101 71 2PX -0.01439 0.01783 -0.02385 -0.02874 0.00038 72 2PY 0.02604 0.01862 0.01199 -0.01722 0.00288 73 2PZ -0.01319 -0.00814 0.00985 0.00669 -0.00090 74 3S -0.01254 0.01986 -0.03097 0.03877 -0.00247 75 3PX -0.01099 0.01338 -0.01265 -0.01658 -0.00013 76 3PY 0.01853 0.00365 0.01606 -0.01301 0.00216 77 3PZ -0.00907 -0.00400 0.00082 0.00639 -0.00046 78 4XX -0.00103 0.00344 -0.00004 0.00097 -0.00006 79 4YY 0.00050 -0.00164 0.00048 -0.00048 0.00012 80 4ZZ 0.00065 -0.00145 -0.00039 -0.00163 0.00012 81 4XY 0.00103 0.00231 0.00007 -0.00235 -0.00016 82 4XZ 0.00037 0.00103 -0.00076 -0.00093 0.00002 83 4YZ -0.00232 -0.00202 -0.00063 0.00068 -0.00025 84 10 H 1S 0.01520 0.00226 -0.00400 -0.00942 0.00158 85 2S 0.01534 -0.00677 -0.00031 -0.02041 0.00255 86 11 H 1S -0.00841 0.02238 -0.01110 -0.01172 -0.00044 87 2S -0.00437 0.02869 -0.00357 -0.01177 -0.00081 88 12 C 1S 0.00125 -0.00288 -0.00513 0.00423 -0.00301 89 2S 0.01335 0.01513 0.01522 -0.01546 0.00484 90 2PX -0.07883 -0.05760 -0.01088 0.05669 0.00689 91 2PY -0.02983 -0.04474 -0.00972 0.02605 -0.00490 92 2PZ 0.08437 0.04038 0.01903 -0.02847 0.00706 93 3S -0.01832 0.00018 0.02643 -0.02203 0.00736 94 3PX -0.01307 -0.03328 -0.00301 0.02351 0.00270 95 3PY 0.00187 -0.02699 -0.00011 0.00423 -0.00269 96 3PZ 0.01827 0.02577 0.00351 -0.00626 0.00352 97 4XX 0.00597 -0.00533 0.00288 -0.00521 0.00069 98 4YY -0.00174 0.00023 -0.00372 0.00150 -0.00037 99 4ZZ -0.00251 0.00430 -0.00064 0.00519 -0.00047 100 4XY 0.00432 0.00260 -0.00259 -0.00307 -0.00041 101 4XZ -0.00705 -0.00300 -0.00082 0.00033 0.00046 102 4YZ -0.00449 -0.00275 0.00152 0.00026 -0.00011 103 13 H 1S -0.00775 -0.02682 0.01401 0.00318 0.00908 104 2S 0.00111 -0.04480 0.01814 -0.00991 0.00752 105 14 H 1S -0.04268 0.00427 -0.00250 0.01822 -0.00255 106 2S -0.04926 0.02136 -0.00950 0.04033 -0.00467 107 15 C 1S -0.00419 0.00010 -0.00054 0.00091 0.00019 108 2S 0.00366 0.00107 -0.00172 -0.00438 -0.00027 109 2PX 0.01185 0.00105 -0.00002 -0.01206 -0.00070 110 2PY -0.00686 0.00035 0.00552 0.00634 0.00041 111 2PZ 0.00596 0.00527 0.00624 0.00581 -0.00039 112 3S 0.00440 -0.00164 -0.00135 -0.00770 -0.00040 113 3PX -0.00239 0.00021 -0.00342 -0.00317 0.00035 114 3PY 0.00406 0.00577 0.00180 0.00554 -0.00022 115 3PZ -0.01251 0.01009 -0.00615 0.01235 -0.00006 116 4XX -0.00389 0.00120 -0.00208 0.00178 0.00025 117 4YY -0.00108 -0.00036 -0.00031 0.00057 -0.00005 118 4ZZ 0.00518 -0.00101 0.00271 -0.00227 -0.00018 119 4XY 0.00118 -0.00217 0.00108 -0.00121 -0.00006 120 4XZ -0.00128 -0.00026 -0.00014 0.00085 0.00007 121 4YZ 0.00447 -0.00182 0.00117 -0.00203 -0.00014 122 16 C 1S 0.00716 -0.00112 -0.00261 0.00669 -0.00119 123 2S -0.00411 -0.00112 0.00630 -0.01097 0.00220 124 2PX 0.00962 -0.06677 0.02037 -0.06166 0.00280 125 2PY 0.00178 0.01518 -0.00174 0.02891 -0.00257 126 2PZ 0.05189 -0.07054 0.03140 -0.06449 0.00456 127 3S 0.02033 -0.02117 0.02147 -0.02105 0.00228 128 3PX -0.00295 -0.03633 0.01167 -0.04392 0.00299 129 3PY 0.00295 0.02222 -0.00018 0.02391 -0.00194 130 3PZ 0.03069 -0.04592 0.01935 -0.03740 0.00215 131 4XX 0.00838 -0.00321 0.00323 -0.00528 -0.00011 132 4YY -0.00304 0.00146 -0.00141 0.00200 -0.00011 133 4ZZ -0.00392 0.00022 -0.00186 0.00185 0.00018 134 4XY -0.00020 0.00169 0.00191 0.00186 0.00002 135 4XZ 0.00519 -0.00547 0.00237 -0.00373 -0.00011 136 4YZ -0.00187 0.00266 0.00051 -0.00001 -0.00004 137 17 C 1S 0.00098 -0.00330 0.00031 -0.00403 0.00028 138 2S -0.00737 0.00826 -0.00324 0.00922 -0.00063 139 2PX 0.00716 0.01415 0.01322 0.00074 -0.00026 140 2PY 0.00904 -0.01744 -0.00081 -0.02613 0.00114 141 2PZ -0.00977 0.02766 0.00949 0.00060 0.00002 142 3S -0.02210 0.00935 -0.00882 0.00552 -0.00036 143 3PX 0.00108 0.01308 0.00606 0.00965 -0.00088 144 3PY 0.00965 0.00729 0.00353 -0.00052 -0.00054 145 3PZ -0.00933 0.01640 0.00526 -0.00744 0.00062 146 4XX 0.00027 0.00108 0.00072 -0.00014 -0.00006 147 4YY 0.00112 -0.00042 0.00022 -0.00028 0.00004 148 4ZZ -0.00089 0.00009 -0.00101 0.00051 0.00004 149 4XY -0.00044 0.00363 -0.00123 0.00344 -0.00017 150 4XZ 0.00075 0.00256 0.00087 0.00210 -0.00011 151 4YZ -0.00281 0.00451 -0.00179 0.00383 -0.00022 152 18 H 1S 0.01934 -0.00151 0.01078 -0.00686 -0.00064 153 2S 0.03529 -0.01103 0.02150 -0.01682 -0.00053 154 19 H 1S -0.03262 0.02260 -0.01164 0.00882 0.00020 155 2S -0.03939 0.04217 -0.01807 0.03070 -0.00136 156 20 H 1S 0.01053 -0.02226 -0.00118 -0.01499 0.00075 157 2S 0.01271 -0.03701 0.00149 -0.03040 0.00213 158 21 H 1S -0.01722 0.00328 -0.00796 0.01005 0.00089 159 2S -0.02998 0.00807 -0.01450 0.01802 0.00148 160 22 O 1S -0.00107 -0.00056 -0.00514 -0.00590 -0.00014 161 2S 0.00913 0.00306 0.01311 0.01139 0.00041 162 2PX -0.07266 0.05128 -0.03428 0.04481 0.00489 163 2PY 0.03663 0.01296 -0.00794 -0.02237 -0.00060 164 2PZ -0.12241 0.04056 -0.05981 0.05637 0.00346 165 3S -0.01441 0.01287 0.01032 0.02353 0.00010 166 3PX -0.06260 0.04287 -0.02958 0.03650 0.00300 167 3PY 0.02156 0.01033 -0.00638 -0.01456 -0.00033 168 3PZ -0.08931 0.03619 -0.04464 0.04906 0.00237 169 4XX -0.00039 -0.00204 0.00030 -0.00148 0.00029 170 4YY 0.00297 0.00123 -0.00072 -0.00117 -0.00013 171 4ZZ 0.00103 0.00104 0.00026 0.00072 -0.00015 172 4XY -0.00252 0.00224 -0.00114 0.00149 0.00021 173 4XZ -0.00002 -0.00175 -0.00020 -0.00079 0.00005 174 4YZ -0.00450 0.00101 -0.00181 0.00153 0.00018 175 23 O 1S 0.00668 0.00086 0.00316 0.00068 -0.00009 176 2S -0.01636 -0.00403 -0.00709 -0.00509 0.00031 177 2PX -0.01211 -0.01228 -0.01431 -0.00718 0.00067 178 2PY 0.01211 0.00639 -0.00171 0.00691 -0.00026 179 2PZ -0.00822 -0.00383 -0.01312 0.01265 -0.00002 180 3S -0.01710 -0.00194 -0.00793 0.00883 -0.00036 181 3PX -0.00389 -0.01132 -0.00919 -0.00291 0.00025 182 3PY 0.00925 0.00301 -0.00092 0.00236 -0.00006 183 3PZ -0.00690 -0.00573 -0.01149 0.00749 0.00007 184 4XX -0.00102 0.00048 -0.00015 -0.00004 0.00006 185 4YY -0.00025 -0.00062 0.00008 -0.00132 0.00002 186 4ZZ 0.00127 -0.00159 0.00068 -0.00120 0.00004 187 4XY 0.00057 -0.00002 0.00045 -0.00031 0.00001 188 4XZ 0.00010 0.00076 0.00008 0.00043 0.00000 189 4YZ 0.00013 0.00066 0.00020 0.00039 -0.00005 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00075 0.00133 58 4XY 0.00021 -0.00018 0.00048 59 4XZ 0.00035 0.00008 0.00000 0.00093 60 4YZ 0.00018 0.00003 -0.00023 0.00006 0.00070 61 5 H 1S -0.00541 0.00599 0.00051 -0.00386 -0.00430 62 2S -0.00514 0.00362 0.00147 -0.00294 -0.00652 63 6 H 1S -0.00252 0.00058 0.00017 0.00004 -0.00108 64 2S -0.00366 0.00156 -0.00008 -0.00012 -0.00044 65 7 H 1S 0.00078 -0.00025 0.00060 0.00019 0.00046 66 2S 0.00151 -0.00121 0.00074 0.00014 0.00050 67 8 H 1S 0.01634 -0.00970 0.00295 0.00195 0.00194 68 2S 0.01547 -0.00749 0.00222 0.00327 0.00200 69 9 C 1S -0.00143 0.00053 -0.00093 0.00006 0.00064 70 2S 0.00324 -0.00124 0.00173 -0.00013 -0.00122 71 2PX -0.00080 0.00175 -0.00065 0.00150 0.00066 72 2PY -0.00805 0.00210 -0.00626 -0.00189 0.00405 73 2PZ 0.00077 -0.00044 0.00062 -0.00117 -0.00038 74 3S 0.00585 -0.00262 0.00247 -0.00095 -0.00080 75 3PX 0.00013 0.00058 -0.00023 0.00058 0.00034 76 3PY -0.00551 0.00110 -0.00285 -0.00257 0.00138 77 3PZ 0.00039 0.00007 0.00043 -0.00070 0.00006 78 4XX -0.00011 0.00016 -0.00021 0.00011 0.00009 79 4YY 0.00008 -0.00010 0.00028 -0.00025 -0.00020 80 4ZZ -0.00024 0.00004 -0.00016 0.00001 0.00013 81 4XY -0.00017 0.00014 0.00009 -0.00011 -0.00019 82 4XZ -0.00004 0.00008 -0.00002 0.00009 0.00000 83 4YZ 0.00010 0.00028 -0.00011 -0.00003 0.00008 84 10 H 1S -0.00148 -0.00042 -0.00087 0.00005 0.00047 85 2S -0.00246 -0.00047 -0.00078 0.00028 0.00048 86 11 H 1S -0.00103 0.00158 -0.00091 0.00023 0.00039 87 2S -0.00204 0.00284 -0.00120 0.00119 0.00008 88 12 C 1S 0.00152 -0.00045 -0.00269 0.00424 0.00254 89 2S -0.00336 -0.00022 0.00520 -0.00789 -0.00490 90 2PX 0.00295 -0.00145 -0.00478 0.00515 0.00639 91 2PY 0.00942 -0.00199 0.00389 0.00539 -0.00199 92 2PZ -0.00237 -0.01052 0.00544 -0.00061 -0.00306 93 3S -0.00710 0.00066 0.00478 -0.01018 -0.00600 94 3PX 0.00232 -0.00185 -0.00237 0.00209 0.00362 95 3PY 0.00354 -0.00038 0.00166 0.00317 -0.00065 96 3PZ -0.00166 -0.00397 0.00262 0.00004 -0.00135 97 4XX -0.00031 -0.00048 -0.00024 0.00000 -0.00003 98 4YY 0.00085 -0.00031 0.00021 0.00028 -0.00005 99 4ZZ -0.00037 0.00078 -0.00019 -0.00015 0.00036 100 4XY 0.00026 -0.00010 0.00020 -0.00005 -0.00015 101 4XZ 0.00015 0.00002 -0.00020 0.00022 0.00004 102 4YZ -0.00014 0.00047 -0.00025 -0.00008 0.00003 103 13 H 1S -0.00247 -0.00321 -0.00111 -0.00094 0.00127 104 2S -0.00184 -0.00277 -0.00254 0.00191 0.00141 105 14 H 1S -0.00269 0.00791 -0.00211 -0.00375 0.00098 106 2S -0.00208 0.00849 -0.00254 -0.00083 0.00283 107 15 C 1S 0.00011 -0.00013 0.00001 -0.00031 -0.00002 108 2S -0.00014 0.00063 0.00017 0.00102 0.00002 109 2PX 0.00013 0.00055 0.00015 0.00053 -0.00008 110 2PY -0.00016 -0.00011 0.00030 -0.00031 0.00010 111 2PZ 0.00021 0.00007 0.00034 0.00018 0.00021 112 3S 0.00008 0.00088 0.00014 0.00215 0.00004 113 3PX 0.00019 -0.00033 0.00001 -0.00071 -0.00001 114 3PY 0.00015 -0.00015 0.00014 -0.00032 0.00012 115 3PZ 0.00018 0.00031 0.00058 0.00027 0.00048 116 4XX -0.00003 -0.00006 0.00003 -0.00014 0.00005 117 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 118 4ZZ -0.00001 0.00000 -0.00003 0.00007 -0.00003 119 4XY 0.00002 -0.00004 0.00001 -0.00008 0.00002 120 4XZ -0.00001 -0.00002 -0.00003 -0.00004 0.00001 121 4YZ 0.00005 -0.00007 -0.00003 -0.00014 0.00000 122 16 C 1S 0.00031 -0.00079 0.00025 -0.00155 0.00052 123 2S -0.00170 0.00089 -0.00108 0.00395 -0.00126 124 2PX -0.00228 0.00196 -0.00260 0.00702 -0.00284 125 2PY 0.00277 -0.00189 -0.00084 -0.00397 -0.00032 126 2PZ -0.00087 -0.00147 -0.00275 0.00337 -0.00283 127 3S -0.00371 0.00150 -0.00194 0.00522 -0.00089 128 3PX -0.00215 0.00160 -0.00122 0.00477 -0.00263 129 3PY -0.00008 0.00042 -0.00012 -0.00252 0.00075 130 3PZ -0.00093 -0.00008 -0.00190 0.00339 -0.00109 131 4XX -0.00002 -0.00015 0.00005 -0.00026 -0.00014 132 4YY 0.00018 0.00004 0.00003 0.00012 0.00001 133 4ZZ -0.00005 0.00002 0.00000 -0.00011 0.00014 134 4XY -0.00010 0.00014 -0.00002 0.00016 -0.00001 135 4XZ 0.00004 -0.00022 -0.00016 -0.00023 -0.00006 136 4YZ -0.00019 0.00036 -0.00002 0.00047 -0.00006 137 17 C 1S -0.00028 -0.00013 0.00035 -0.00057 0.00037 138 2S 0.00069 0.00050 -0.00033 0.00100 -0.00050 139 2PX -0.00033 0.00271 -0.00141 0.00596 -0.00158 140 2PY -0.00144 0.00129 0.00105 0.00141 0.00048 141 2PZ -0.00043 0.00302 -0.00091 0.00630 -0.00136 142 3S 0.00237 0.00044 -0.00033 0.00273 -0.00138 143 3PX -0.00035 0.00259 -0.00053 0.00453 -0.00046 144 3PY -0.00129 0.00181 0.00017 0.00162 0.00028 145 3PZ -0.00040 0.00207 -0.00059 0.00438 -0.00126 146 4XX -0.00006 0.00011 0.00006 0.00016 -0.00001 147 4YY 0.00000 -0.00004 -0.00004 0.00005 -0.00004 148 4ZZ 0.00000 -0.00007 0.00007 -0.00027 0.00010 149 4XY 0.00013 -0.00007 0.00010 -0.00028 0.00013 150 4XZ 0.00006 -0.00004 -0.00009 -0.00002 -0.00001 151 4YZ 0.00008 0.00005 0.00013 -0.00017 0.00013 152 18 H 1S -0.00001 0.00019 0.00000 0.00050 -0.00011 153 2S -0.00024 -0.00052 -0.00061 -0.00062 -0.00069 154 19 H 1S -0.00172 0.00265 0.00062 0.00335 0.00055 155 2S -0.00082 0.00290 0.00087 0.00164 0.00155 156 20 H 1S -0.00032 -0.00040 0.00020 -0.00072 0.00014 157 2S -0.00059 -0.00141 -0.00002 -0.00160 -0.00009 158 21 H 1S -0.00014 -0.00027 0.00012 -0.00054 0.00019 159 2S 0.00005 -0.00087 0.00028 -0.00200 0.00042 160 22 O 1S 0.00030 0.00013 -0.00009 0.00014 -0.00009 161 2S -0.00063 -0.00025 0.00031 -0.00020 0.00022 162 2PX -0.00105 0.00019 0.00141 0.00081 0.00046 163 2PY 0.00025 0.00007 -0.00008 0.00002 -0.00036 164 2PZ 0.00006 0.00117 0.00060 0.00137 0.00047 165 3S -0.00065 0.00050 0.00094 -0.00106 -0.00041 166 3PX -0.00057 0.00051 0.00124 0.00014 0.00028 167 3PY 0.00010 0.00027 0.00015 0.00035 -0.00038 168 3PZ 0.00022 0.00048 0.00066 0.00036 0.00077 169 4XX -0.00011 -0.00001 -0.00009 0.00026 -0.00004 170 4YY 0.00008 -0.00001 0.00002 0.00006 0.00002 171 4ZZ 0.00000 -0.00001 0.00003 -0.00009 0.00010 172 4XY -0.00003 -0.00002 0.00002 -0.00002 -0.00003 173 4XZ 0.00005 -0.00008 -0.00007 -0.00009 -0.00001 174 4YZ -0.00005 0.00011 0.00001 0.00018 0.00001 175 23 O 1S -0.00007 -0.00017 -0.00011 -0.00009 -0.00002 176 2S 0.00009 0.00040 0.00025 0.00036 -0.00004 177 2PX 0.00003 -0.00016 0.00121 -0.00187 0.00076 178 2PY 0.00072 -0.00072 -0.00066 -0.00078 -0.00013 179 2PZ 0.00107 -0.00087 0.00055 -0.00320 0.00079 180 3S -0.00018 0.00073 0.00031 0.00038 0.00033 181 3PX 0.00004 -0.00040 0.00090 -0.00188 0.00074 182 3PY 0.00073 -0.00085 -0.00058 -0.00088 -0.00014 183 3PZ 0.00081 -0.00100 0.00051 -0.00313 0.00068 184 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00002 185 4YY -0.00001 0.00004 0.00003 0.00009 -0.00002 186 4ZZ 0.00001 -0.00011 -0.00003 -0.00015 0.00001 187 4XY -0.00003 0.00002 -0.00002 0.00009 -0.00003 188 4XZ 0.00001 -0.00001 -0.00003 -0.00002 0.00000 189 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.17545 0.16461 63 6 H 1S -0.02196 -0.02565 0.21712 64 2S -0.02564 -0.03261 0.17545 0.16461 65 7 H 1S -0.00981 -0.01846 -0.02240 -0.02605 0.21686 66 2S -0.01989 -0.02673 -0.02783 -0.03238 0.17350 67 8 H 1S -0.02239 -0.02605 -0.00982 -0.01846 0.00169 68 2S -0.02783 -0.03238 -0.01990 -0.02674 -0.00081 69 9 C 1S -0.00066 0.00020 -0.00688 -0.00894 0.01151 70 2S 0.00087 -0.00144 0.01533 0.02093 -0.02257 71 2PX -0.00228 0.00432 -0.02584 -0.04972 0.02739 72 2PY -0.00122 -0.00127 0.01079 0.01657 -0.03143 73 2PZ 0.00113 -0.00464 0.02149 0.04424 -0.01832 74 3S 0.00360 -0.00100 0.03829 0.04557 -0.06954 75 3PX -0.00133 0.00276 -0.02539 -0.03707 0.02405 76 3PY 0.00027 0.00077 0.01218 0.01471 -0.00881 77 3PZ 0.00005 -0.00364 0.01194 0.02301 -0.01577 78 4XX -0.00007 -0.00046 0.00078 0.00152 -0.00126 79 4YY -0.00009 -0.00041 0.00002 -0.00021 0.00663 80 4ZZ 0.00074 0.00170 -0.00214 -0.00335 -0.00218 81 4XY 0.00095 0.00211 -0.00057 -0.00143 -0.00399 82 4XZ -0.00032 -0.00053 0.00085 0.00014 0.00081 83 4YZ -0.00056 -0.00147 0.00056 0.00137 0.00280 84 10 H 1S 0.00329 0.00942 -0.00943 -0.02113 -0.01338 85 2S 0.00729 0.01689 -0.02253 -0.03593 -0.01169 86 11 H 1S -0.00042 0.00117 0.00057 -0.00371 -0.00888 87 2S 0.00040 0.00184 0.00184 -0.00151 -0.00645 88 12 C 1S -0.00688 -0.00893 -0.00066 0.00020 -0.00751 89 2S 0.01532 0.02093 0.00089 -0.00142 0.01490 90 2PX -0.02586 -0.04975 -0.00229 0.00432 -0.00383 91 2PY -0.01080 -0.01660 0.00122 0.00130 0.03613 92 2PZ 0.02147 0.04419 0.00113 -0.00463 0.00230 93 3S 0.03825 0.04552 0.00359 -0.00100 0.04961 94 3PX -0.02539 -0.03708 -0.00132 0.00279 -0.00018 95 3PY -0.01219 -0.01472 -0.00027 -0.00076 0.03677 96 3PZ 0.01191 0.02297 0.00002 -0.00366 0.00309 97 4XX 0.00078 0.00153 -0.00007 -0.00046 -0.00025 98 4YY 0.00002 -0.00021 -0.00009 -0.00040 -0.00015 99 4ZZ -0.00214 -0.00335 0.00074 0.00169 -0.00080 100 4XY 0.00057 0.00143 -0.00095 -0.00211 0.00173 101 4XZ 0.00086 0.00015 -0.00032 -0.00053 -0.00023 102 4YZ -0.00056 -0.00137 0.00056 0.00147 -0.00101 103 13 H 1S 0.00058 -0.00368 -0.00043 0.00115 -0.00590 104 2S 0.00187 -0.00146 0.00038 0.00179 -0.01300 105 14 H 1S -0.00943 -0.02113 0.00330 0.00942 -0.00679 106 2S -0.02253 -0.03592 0.00728 0.01688 -0.01314 107 15 C 1S 0.00110 -0.00020 0.00109 -0.00020 -0.00014 108 2S -0.00249 -0.00066 -0.00249 -0.00066 -0.00015 109 2PX -0.00172 -0.00001 -0.00172 -0.00001 0.00140 110 2PY 0.00091 0.00045 -0.00091 -0.00045 0.00181 111 2PZ -0.00615 0.00085 -0.00614 0.00086 0.00151 112 3S -0.00644 -0.00422 -0.00642 -0.00421 0.00086 113 3PX 0.00008 0.00029 0.00008 0.00029 0.00032 114 3PY -0.00237 -0.00363 0.00238 0.00364 -0.00126 115 3PZ -0.00788 -0.00396 -0.00787 -0.00395 0.00044 116 4XX 0.00009 -0.00015 0.00009 -0.00015 -0.00039 117 4YY -0.00008 -0.00012 -0.00008 -0.00012 0.00007 118 4ZZ 0.00009 0.00024 0.00009 0.00024 0.00020 119 4XY 0.00018 -0.00011 -0.00018 0.00011 -0.00008 120 4XZ 0.00010 0.00016 0.00010 0.00016 -0.00024 121 4YZ 0.00030 -0.00036 -0.00030 0.00036 -0.00044 122 16 C 1S -0.00038 -0.00041 -0.00010 -0.00075 -0.00219 123 2S 0.00272 0.00290 -0.00094 -0.00068 0.00384 124 2PX 0.00741 0.01787 0.00315 -0.00173 -0.00336 125 2PY -0.00176 -0.00235 -0.00186 -0.00232 0.01101 126 2PZ 0.00679 0.01627 0.00130 -0.00221 -0.00448 127 3S -0.00434 -0.00757 0.00961 0.01499 0.02332 128 3PX 0.01344 0.02287 -0.00077 -0.00663 -0.00206 129 3PY -0.00853 -0.01387 0.00454 0.00922 0.01139 130 3PZ -0.00301 0.00058 0.00621 0.00598 -0.00384 131 4XX 0.00119 0.00110 0.00000 0.00009 -0.00033 132 4YY -0.00013 -0.00007 0.00002 -0.00015 0.00016 133 4ZZ -0.00057 -0.00047 -0.00006 -0.00026 -0.00012 134 4XY -0.00009 -0.00038 0.00050 0.00126 -0.00120 135 4XZ 0.00030 0.00057 -0.00020 -0.00045 0.00046 136 4YZ 0.00024 -0.00025 0.00051 0.00108 -0.00071 137 17 C 1S -0.00010 -0.00075 -0.00038 -0.00040 0.00461 138 2S -0.00094 -0.00067 0.00272 0.00290 -0.00899 139 2PX 0.00314 -0.00173 0.00740 0.01786 -0.01795 140 2PY 0.00186 0.00232 0.00176 0.00235 -0.01646 141 2PZ 0.00130 -0.00220 0.00677 0.01624 -0.00627 142 3S 0.00961 0.01500 -0.00433 -0.00757 -0.02903 143 3PX -0.00076 -0.00662 0.01343 0.02285 -0.01764 144 3PY -0.00454 -0.00923 0.00853 0.01387 0.00558 145 3PZ 0.00621 0.00598 -0.00302 0.00057 -0.00598 146 4XX 0.00000 0.00009 0.00119 0.00110 -0.00001 147 4YY 0.00002 -0.00015 -0.00013 -0.00007 0.00151 148 4ZZ -0.00006 -0.00026 -0.00057 -0.00047 -0.00081 149 4XY -0.00050 -0.00126 0.00009 0.00038 0.00164 150 4XZ -0.00020 -0.00045 0.00030 0.00057 0.00037 151 4YZ -0.00051 -0.00108 -0.00024 0.00025 0.00202 152 18 H 1S -0.00145 0.00245 -0.00145 0.00245 0.00088 153 2S 0.00837 0.00940 0.00836 0.00938 -0.00006 154 19 H 1S -0.00196 -0.00481 0.00152 0.00324 -0.00262 155 2S -0.01020 -0.01641 0.00528 0.00970 -0.00566 156 20 H 1S 0.00152 0.00325 -0.00196 -0.00481 -0.01031 157 2S 0.00529 0.00971 -0.01020 -0.01641 -0.00559 158 21 H 1S 0.00055 -0.00087 0.00055 -0.00088 -0.00156 159 2S -0.00007 -0.00138 -0.00008 -0.00138 -0.00163 160 22 O 1S 0.00099 -0.00012 -0.00029 -0.00071 0.00048 161 2S -0.00348 -0.00177 0.00087 0.00249 -0.00140 162 2PX -0.00792 -0.00151 0.00076 -0.00151 -0.00154 163 2PY 0.00322 -0.00433 -0.00021 0.00290 -0.00489 164 2PZ -0.01464 0.00107 0.00065 -0.00918 0.00587 165 3S 0.00281 0.00882 -0.00106 -0.00195 -0.00321 166 3PX -0.00388 0.00124 -0.00077 -0.00370 -0.00077 167 3PY 0.00348 -0.00081 -0.00022 0.00168 -0.00496 168 3PZ -0.01203 -0.00266 0.00131 -0.00507 0.00480 169 4XX -0.00013 0.00015 -0.00002 -0.00014 -0.00019 170 4YY -0.00035 -0.00091 0.00003 0.00026 -0.00005 171 4ZZ -0.00020 -0.00062 -0.00007 0.00029 0.00001 172 4XY -0.00006 0.00020 -0.00013 -0.00024 0.00016 173 4XZ 0.00037 0.00043 -0.00003 -0.00029 0.00006 174 4YZ -0.00071 0.00005 0.00011 -0.00011 -0.00012 175 23 O 1S -0.00029 -0.00071 0.00100 -0.00012 0.00148 176 2S 0.00087 0.00249 -0.00348 -0.00177 -0.00291 177 2PX 0.00077 -0.00151 -0.00792 -0.00151 -0.00807 178 2PY 0.00021 -0.00289 -0.00321 0.00434 -0.00418 179 2PZ 0.00065 -0.00918 -0.01464 0.00109 -0.00406 180 3S -0.00106 -0.00194 0.00281 0.00882 -0.00641 181 3PX -0.00077 -0.00369 -0.00388 0.00125 -0.00601 182 3PY 0.00022 -0.00168 -0.00348 0.00082 -0.00280 183 3PZ 0.00131 -0.00507 -0.01203 -0.00264 -0.00082 184 4XX -0.00002 -0.00014 -0.00013 0.00015 -0.00067 185 4YY 0.00003 0.00026 -0.00035 -0.00091 0.00099 186 4ZZ -0.00007 0.00029 -0.00020 -0.00062 0.00020 187 4XY 0.00013 0.00024 0.00006 -0.00020 0.00043 188 4XZ -0.00003 -0.00029 0.00037 0.00043 0.00029 189 4YZ -0.00011 0.00011 0.00071 -0.00005 0.00070 66 67 68 69 70 66 2S 0.16206 67 8 H 1S -0.00081 0.21686 68 2S -0.00314 0.17350 0.16206 69 9 C 1S 0.01434 -0.00751 -0.00960 2.05115 70 2S -0.02536 0.01490 0.01944 -0.05361 0.30652 71 2PX 0.05562 -0.00382 -0.01756 -0.00133 0.00037 72 2PY -0.05921 -0.03613 -0.05991 -0.00127 -0.00120 73 2PZ -0.03459 0.00232 0.01233 0.00062 0.00120 74 3S -0.06726 0.04960 0.05420 -0.19024 0.28652 75 3PX 0.03286 -0.00014 -0.00507 0.00149 0.00353 76 3PY -0.01660 -0.03676 -0.04907 0.00041 0.00368 77 3PZ -0.02001 0.00313 0.00672 0.00094 -0.00435 78 4XX -0.00309 -0.00025 0.00000 -0.01674 -0.00252 79 4YY 0.00729 -0.00015 0.00024 -0.01539 -0.00534 80 4ZZ -0.00200 -0.00080 -0.00220 -0.01741 -0.00107 81 4XY -0.00168 -0.00174 -0.00268 -0.00110 0.00207 82 4XZ 0.00266 -0.00023 -0.00082 -0.00077 0.00193 83 4YZ 0.00136 0.00101 0.00139 0.00087 -0.00158 84 10 H 1S -0.00886 -0.00676 -0.01826 -0.05205 0.10034 85 2S -0.00377 -0.01309 -0.02666 -0.00589 0.02009 86 11 H 1S -0.00451 -0.00592 -0.01374 -0.05153 0.10010 87 2S -0.00409 -0.01305 -0.01921 -0.00653 0.02099 88 12 C 1S -0.00960 0.01151 0.01433 0.01053 -0.02062 89 2S 0.01944 -0.02257 -0.02535 -0.02062 0.03299 90 2PX -0.01759 0.02742 0.05566 0.00378 -0.00838 91 2PY 0.05991 0.03144 0.05922 -0.06331 0.13055 92 2PZ 0.01228 -0.01828 -0.03452 -0.00214 0.00446 93 3S 0.05419 -0.06953 -0.06723 0.00746 0.01143 94 3PX -0.00513 0.02407 0.03289 0.00181 -0.00686 95 3PY 0.04907 0.00881 0.01661 -0.01266 0.03969 96 3PZ 0.00667 -0.01573 -0.01995 -0.00169 0.00498 97 4XX 0.00000 -0.00125 -0.00309 0.00223 -0.00519 98 4YY 0.00024 0.00663 0.00729 -0.00706 0.01217 99 4ZZ -0.00220 -0.00218 -0.00200 0.00202 -0.00493 100 4XY 0.00267 0.00399 0.00168 -0.00024 0.00023 101 4XZ -0.00082 0.00081 0.00266 0.00007 -0.00026 102 4YZ -0.00140 -0.00280 -0.00136 0.00015 -0.00013 103 13 H 1S -0.01370 -0.00883 -0.00447 0.00852 -0.02103 104 2S -0.01914 -0.00639 -0.00405 0.01135 -0.02445 105 14 H 1S -0.01829 -0.01342 -0.00890 0.00779 -0.01967 106 2S -0.02670 -0.01174 -0.00384 0.00888 -0.01988 107 15 C 1S 0.00090 -0.00015 0.00090 -0.00050 0.00072 108 2S -0.00368 -0.00015 -0.00368 0.00125 -0.00252 109 2PX -0.00457 0.00140 -0.00457 0.00154 -0.00266 110 2PY -0.00569 -0.00181 0.00569 0.00171 -0.00228 111 2PZ 0.00599 0.00151 0.00599 -0.00016 0.00005 112 3S -0.00302 0.00087 -0.00301 0.00261 -0.00512 113 3PX -0.00193 0.00032 -0.00193 -0.00080 0.00209 114 3PY -0.00296 0.00126 0.00296 0.00059 -0.00136 115 3PZ 0.00366 0.00044 0.00367 -0.00061 0.00083 116 4XX -0.00030 -0.00039 -0.00030 -0.00037 0.00088 117 4YY 0.00037 0.00007 0.00037 0.00012 -0.00037 118 4ZZ -0.00002 0.00020 -0.00002 0.00018 -0.00042 119 4XY -0.00004 0.00008 0.00004 0.00010 0.00010 120 4XZ 0.00013 -0.00024 0.00013 -0.00004 -0.00002 121 4YZ 0.00071 0.00044 -0.00071 0.00000 -0.00018 122 16 C 1S -0.00386 0.00461 0.00460 -0.00147 0.00288 123 2S 0.00688 -0.00899 -0.00762 0.00216 -0.00503 124 2PX 0.00209 -0.01794 -0.02733 0.00952 -0.01926 125 2PY 0.02255 0.01645 0.02411 -0.00004 0.00010 126 2PZ 0.00460 -0.00627 -0.01809 0.00802 -0.01751 127 3S 0.03274 -0.02901 -0.03498 0.00837 -0.01225 128 3PX 0.00229 -0.01764 -0.02259 0.00685 -0.01838 129 3PY 0.01530 -0.00558 -0.00384 -0.00003 0.00215 130 3PZ 0.00130 -0.00599 -0.01397 0.00723 -0.01046 131 4XX 0.00011 -0.00001 -0.00159 -0.00011 0.00008 132 4YY -0.00004 0.00151 0.00242 0.00000 0.00020 133 4ZZ -0.00055 -0.00082 -0.00073 -0.00047 0.00086 134 4XY -0.00164 -0.00164 -0.00011 0.00011 -0.00063 135 4XZ 0.00139 0.00037 -0.00076 0.00025 -0.00036 136 4YZ -0.00148 -0.00202 -0.00161 0.00021 -0.00044 137 17 C 1S 0.00459 -0.00218 -0.00386 -0.00282 0.00429 138 2S -0.00761 0.00384 0.00689 0.00530 -0.00872 139 2PX -0.02733 -0.00336 0.00209 0.00767 -0.02178 140 2PY -0.02411 -0.01100 -0.02255 0.00347 -0.00703 141 2PZ -0.01807 -0.00449 0.00458 0.00188 -0.00371 142 3S -0.03498 0.02330 0.03273 0.00796 -0.01998 143 3PX -0.02258 -0.00205 0.00229 0.00606 -0.00664 144 3PY 0.00384 -0.01139 -0.01530 0.00510 -0.00813 145 3PZ -0.01394 -0.00385 0.00128 0.00170 -0.01192 146 4XX -0.00159 -0.00033 0.00011 -0.00112 0.00193 147 4YY 0.00242 0.00016 -0.00005 0.00020 -0.00096 148 4ZZ -0.00073 -0.00012 -0.00055 -0.00020 -0.00010 149 4XY 0.00011 0.00120 0.00164 -0.00013 0.00022 150 4XZ -0.00076 0.00046 0.00139 0.00002 -0.00014 151 4YZ 0.00161 0.00071 0.00148 -0.00081 0.00141 152 18 H 1S 0.00089 0.00088 0.00089 0.00091 -0.00183 153 2S -0.00076 -0.00006 -0.00077 0.00033 -0.00043 154 19 H 1S -0.01114 -0.01031 -0.00799 -0.00066 0.00220 155 2S -0.01703 -0.00559 0.00026 -0.00224 0.00627 156 20 H 1S -0.00799 -0.00262 -0.01114 0.00473 -0.01029 157 2S 0.00026 -0.00566 -0.01704 0.00064 -0.00563 158 21 H 1S 0.00010 -0.00156 0.00010 -0.00161 0.00346 159 2S 0.00146 -0.00164 0.00146 -0.00380 0.00822 160 22 O 1S 0.00100 0.00148 -0.00442 0.00002 0.00064 161 2S -0.00282 -0.00291 0.00951 0.00015 -0.00146 162 2PX -0.01116 -0.00808 0.00299 -0.00446 0.00829 163 2PY -0.00107 0.00419 -0.01902 -0.00088 -0.00102 164 2PZ 0.00047 -0.00407 0.00748 -0.00385 0.00809 165 3S -0.00368 -0.00643 0.01511 -0.00038 -0.00485 166 3PX -0.00835 -0.00602 0.00295 -0.00405 0.00663 167 3PY -0.00214 0.00280 -0.01219 -0.00054 -0.00140 168 3PZ -0.00030 -0.00082 0.00936 -0.00406 0.00894 169 4XX 0.00000 -0.00067 -0.00086 0.00023 -0.00036 170 4YY -0.00007 0.00099 -0.00059 0.00008 0.00001 171 4ZZ -0.00017 0.00020 0.00019 -0.00005 0.00035 172 4XY 0.00006 -0.00043 -0.00007 -0.00014 0.00018 173 4XZ 0.00017 0.00029 -0.00010 0.00001 0.00003 174 4YZ -0.00046 -0.00070 -0.00024 0.00000 0.00002 175 23 O 1S -0.00442 0.00048 0.00100 0.00064 -0.00193 176 2S 0.00951 -0.00140 -0.00281 -0.00176 0.00365 177 2PX 0.00300 -0.00153 -0.01116 -0.00403 0.01289 178 2PY 0.01898 0.00489 0.00105 -0.00155 -0.00305 179 2PZ 0.00747 0.00587 0.00047 -0.00059 -0.00016 180 3S 0.01510 -0.00321 -0.00367 -0.00204 0.01351 181 3PX 0.00295 -0.00076 -0.00835 -0.00295 0.01178 182 3PY 0.01216 0.00495 0.00213 -0.00147 -0.00235 183 3PZ 0.00934 0.00480 -0.00029 -0.00117 0.00056 184 4XX -0.00085 -0.00019 0.00000 0.00011 -0.00083 185 4YY -0.00059 -0.00005 -0.00007 -0.00010 -0.00040 186 4ZZ 0.00019 0.00001 -0.00017 -0.00029 -0.00036 187 4XY 0.00007 -0.00016 -0.00006 0.00011 -0.00077 188 4XZ -0.00010 0.00006 0.00017 -0.00009 -0.00010 189 4YZ 0.00024 0.00012 0.00046 -0.00007 0.00040 71 72 73 74 75 71 2PX 0.39667 72 2PY 0.00232 0.38323 73 2PZ 0.00649 -0.00315 0.39947 74 3S -0.03194 -0.00219 0.02235 0.32374 75 3PX 0.18778 0.00202 0.00482 -0.01635 0.09296 76 3PY 0.00914 0.17347 0.00026 -0.00065 0.00427 77 3PZ -0.00086 -0.00160 0.17747 0.01082 -0.00155 78 4XX 0.00970 0.00855 0.01358 -0.00064 0.00504 79 4YY -0.00099 -0.01551 0.00047 -0.00522 -0.00064 80 4ZZ -0.00432 0.01053 -0.01670 -0.00057 -0.00223 81 4XY 0.01298 0.00024 0.00088 0.00178 0.00630 82 4XZ 0.01515 0.00019 -0.00320 0.00069 0.00692 83 4YZ 0.00098 -0.00022 0.01423 -0.00149 0.00056 84 10 H 1S -0.02467 0.08960 -0.25008 0.08368 -0.01219 85 2S -0.02807 0.07889 -0.23142 0.00269 -0.01561 86 11 H 1S 0.23317 0.08026 0.09875 0.08407 0.11314 87 2S 0.21100 0.06629 0.08862 0.00466 0.10196 88 12 C 1S 0.00374 0.06331 -0.00220 0.00746 0.00180 89 2S -0.00828 -0.13056 0.00459 0.01143 -0.00683 90 2PX 0.00602 0.00156 -0.00587 -0.00869 -0.00930 91 2PY -0.00135 -0.31634 0.00005 0.12499 0.00033 92 2PZ -0.00589 0.00024 0.00474 0.00616 -0.00201 93 3S -0.00863 -0.12496 0.00621 -0.01704 -0.00591 94 3PX -0.00927 -0.00024 -0.00193 -0.00593 -0.01047 95 3PY 0.01810 -0.14595 -0.00867 0.02502 0.00891 96 3PZ 0.00154 0.00369 -0.00566 0.00727 0.00131 97 4XX 0.00022 0.00784 -0.00090 -0.00731 -0.00034 98 4YY 0.00037 -0.00836 0.00007 0.01379 0.00055 99 4ZZ 0.00072 0.00793 0.00002 -0.00396 0.00035 100 4XY 0.01113 0.00021 0.00059 0.00015 0.00577 101 4XZ -0.00052 -0.00091 0.00005 -0.00043 -0.00071 102 4YZ 0.00061 -0.00021 0.01138 -0.00058 0.00027 103 13 H 1S -0.02097 0.02619 -0.01112 -0.03281 -0.01855 104 2S -0.02965 0.05046 -0.02461 -0.04052 -0.02200 105 14 H 1S 0.00475 0.02940 0.02207 -0.02399 0.00126 106 2S 0.01563 0.05580 0.03783 -0.01491 0.00735 107 15 C 1S -0.00123 0.00126 0.00031 0.00436 -0.00141 108 2S 0.00340 -0.00218 -0.00056 -0.01042 0.00228 109 2PX 0.00328 -0.00234 0.00016 -0.01860 0.00182 110 2PY 0.00573 -0.00214 0.00242 -0.01405 0.00667 111 2PZ -0.00195 0.00043 -0.00434 -0.00164 -0.00140 112 3S 0.00896 -0.00822 -0.00378 -0.01775 0.00459 113 3PX -0.00120 -0.00162 0.00483 0.00292 -0.00020 114 3PY 0.00487 -0.00139 0.00302 0.00094 0.00137 115 3PZ -0.00361 -0.00065 -0.00273 0.00635 -0.00202 116 4XX -0.00103 0.00025 0.00042 0.00336 -0.00019 117 4YY 0.00039 0.00001 0.00033 0.00022 -0.00023 118 4ZZ 0.00069 0.00003 -0.00072 -0.00326 0.00055 119 4XY -0.00034 0.00019 -0.00018 -0.00169 0.00040 120 4XZ 0.00008 0.00025 0.00028 0.00121 -0.00014 121 4YZ -0.00017 0.00019 0.00010 0.00112 -0.00082 122 16 C 1S -0.00345 -0.00188 0.00258 0.00539 -0.00030 123 2S 0.00573 0.00242 -0.00294 -0.00580 -0.00006 124 2PX 0.02347 0.00795 -0.01053 -0.07120 0.00987 125 2PY 0.00268 0.00004 0.00059 0.00960 0.00051 126 2PZ 0.01989 0.00647 -0.01230 -0.05796 0.00387 127 3S 0.02107 0.00866 -0.01814 -0.02963 0.00378 128 3PX 0.02169 0.00266 -0.01078 -0.04830 0.00681 129 3PY 0.00437 0.00226 0.00638 0.01517 0.00112 130 3PZ 0.01414 0.01073 -0.00846 -0.04242 0.00408 131 4XX -0.00054 -0.00022 -0.00045 -0.00159 -0.00057 132 4YY 0.00044 -0.00038 0.00045 -0.00019 0.00071 133 4ZZ -0.00098 0.00006 0.00082 0.00257 -0.00045 134 4XY 0.00101 -0.00043 0.00013 -0.00072 0.00024 135 4XZ 0.00023 0.00046 -0.00011 -0.00284 0.00032 136 4YZ 0.00102 0.00042 -0.00011 -0.00142 0.00083 137 17 C 1S -0.00907 0.00139 -0.00461 0.01482 -0.00892 138 2S 0.01964 -0.00340 0.00880 -0.02927 0.01557 139 2PX 0.02854 -0.00154 0.00615 -0.02924 0.00535 140 2PY 0.01209 -0.00467 0.00911 -0.02637 0.00806 141 2PZ 0.01222 0.00528 -0.00881 -0.02017 0.01455 142 3S 0.04019 -0.00867 0.03000 -0.03591 0.02397 143 3PX 0.00953 0.00323 0.00130 -0.01616 0.00210 144 3PY 0.02404 -0.00417 0.01473 -0.01481 0.01033 145 3PZ 0.02451 0.00399 -0.00552 -0.02299 0.01400 146 4XX -0.00477 0.00028 -0.00072 0.00007 -0.00132 147 4YY 0.00147 -0.00045 -0.00008 -0.00009 -0.00013 148 4ZZ 0.00069 -0.00045 0.00035 0.00187 0.00029 149 4XY -0.00048 -0.00024 0.00059 0.00202 -0.00018 150 4XZ -0.00043 -0.00014 0.00087 0.00169 -0.00055 151 4YZ -0.00193 -0.00024 -0.00061 0.00454 -0.00042 152 18 H 1S 0.00230 0.00000 -0.00341 -0.01357 0.00160 153 2S 0.00176 0.00445 0.00075 -0.01441 0.00152 154 19 H 1S -0.00079 0.00164 0.00357 0.00822 0.00196 155 2S -0.00144 0.00416 0.01260 0.02062 0.00360 156 20 H 1S 0.01449 -0.00276 0.00625 -0.02361 0.00427 157 2S 0.00182 0.00415 -0.01445 -0.01607 -0.00305 158 21 H 1S -0.00432 0.00059 0.00196 0.01714 -0.00138 159 2S -0.01105 0.00185 0.00602 0.03351 -0.00438 160 22 O 1S -0.00034 0.00026 -0.00049 -0.00425 0.00121 161 2S 0.00140 -0.00007 0.00057 0.01043 -0.00320 162 2PX -0.00958 -0.00578 0.00505 0.04155 -0.00463 163 2PY -0.00093 -0.00275 0.00170 0.01329 -0.00928 164 2PZ -0.00852 -0.00256 0.00624 0.03616 -0.00166 165 3S 0.00352 -0.00366 0.00457 0.01264 -0.00273 166 3PX -0.00788 -0.00665 0.00574 0.03324 -0.00315 167 3PY -0.00137 -0.00180 0.00081 0.00876 -0.00708 168 3PZ -0.00969 -0.00196 0.00541 0.03583 -0.00264 169 4XX 0.00052 0.00043 -0.00041 -0.00100 0.00015 170 4YY 0.00017 -0.00004 -0.00027 0.00005 -0.00019 171 4ZZ -0.00016 0.00031 -0.00001 0.00059 0.00019 172 4XY -0.00023 -0.00004 0.00008 0.00158 -0.00022 173 4XZ 0.00002 0.00011 0.00004 -0.00062 0.00009 174 4YZ 0.00014 0.00004 0.00014 0.00032 0.00014 175 23 O 1S 0.00414 -0.00136 0.00133 -0.00161 0.00119 176 2S -0.00772 0.00301 -0.00112 -0.00383 0.00055 177 2PX -0.01998 0.00290 -0.00122 0.02133 -0.00139 178 2PY -0.00015 0.00234 0.00320 0.04254 -0.01661 179 2PZ -0.00690 -0.00119 0.00939 0.04306 -0.01318 180 3S -0.03289 0.00844 -0.01487 0.01908 -0.01659 181 3PX -0.02032 0.00157 -0.00387 0.02115 -0.00600 182 3PY 0.00210 0.00060 0.00347 0.02860 -0.00979 183 3PZ -0.00401 -0.00126 0.00928 0.03293 -0.00797 184 4XX 0.00175 -0.00010 0.00099 -0.00092 0.00107 185 4YY 0.00054 -0.00023 0.00054 -0.00337 0.00111 186 4ZZ 0.00021 0.00013 0.00100 -0.00053 -0.00004 187 4XY 0.00099 -0.00041 0.00012 -0.00078 -0.00007 188 4XZ 0.00046 -0.00006 0.00004 0.00109 -0.00001 189 4YZ -0.00031 -0.00002 -0.00041 -0.00068 0.00032 76 77 78 79 80 76 3PY 0.08648 77 3PZ 0.00036 0.08272 78 4XX 0.00321 0.00535 0.00153 79 4YY -0.00595 0.00046 -0.00038 0.00127 80 4ZZ 0.00452 -0.00690 -0.00058 -0.00033 0.00155 81 4XY 0.00086 0.00023 0.00036 -0.00020 -0.00014 82 4XZ 0.00062 -0.00157 0.00030 -0.00004 -0.00017 83 4YZ -0.00014 0.00660 0.00044 0.00014 -0.00057 84 10 H 1S 0.04100 -0.11152 -0.00845 -0.00539 0.01401 85 2S 0.03521 -0.09961 -0.00909 -0.00364 0.01436 86 11 H 1S 0.04163 0.03855 0.01137 -0.00570 -0.00524 87 2S 0.03107 0.03296 0.01196 -0.00452 -0.00597 88 12 C 1S 0.01267 -0.00171 0.00223 -0.00706 0.00202 89 2S -0.03969 0.00503 -0.00518 0.01217 -0.00493 90 2PX -0.01801 0.00161 0.00023 0.00035 0.00074 91 2PY -0.14597 -0.00354 -0.00784 0.00836 -0.00793 92 2PZ 0.00880 -0.00562 -0.00089 0.00005 0.00005 93 3S -0.02502 0.00729 -0.00731 0.01379 -0.00395 94 3PX -0.00887 0.00137 -0.00033 0.00054 0.00035 95 3PY -0.06562 -0.00593 -0.00388 0.00456 -0.00349 96 3PZ 0.00600 -0.00517 -0.00074 -0.00021 0.00063 97 4XX 0.00388 -0.00074 0.00007 -0.00014 0.00032 98 4YY -0.00456 -0.00019 -0.00013 -0.00008 -0.00021 99 4ZZ 0.00349 0.00061 0.00032 -0.00021 0.00015 100 4XY 0.00041 0.00005 0.00030 -0.00009 -0.00014 101 4XZ -0.00122 0.00024 -0.00001 0.00009 -0.00002 102 4YZ 0.00012 0.00525 0.00040 0.00006 -0.00049 103 13 H 1S 0.01113 -0.00303 -0.00127 0.00262 0.00141 104 2S 0.01663 -0.01157 -0.00072 -0.00058 0.00309 105 14 H 1S 0.01644 0.01652 0.00176 0.00199 -0.00106 106 2S 0.02245 0.02268 0.00410 -0.00144 -0.00102 107 15 C 1S 0.00142 0.00028 -0.00013 -0.00003 0.00000 108 2S -0.00413 -0.00004 0.00034 -0.00015 -0.00003 109 2PX -0.00673 -0.00224 0.00069 -0.00023 -0.00040 110 2PY -0.00264 0.00127 0.00076 0.00011 -0.00028 111 2PZ -0.00024 -0.00603 -0.00068 -0.00005 0.00037 112 3S -0.00901 -0.00191 0.00058 -0.00022 -0.00026 113 3PX -0.00047 0.00334 0.00017 0.00021 -0.00035 114 3PY -0.00281 0.00266 0.00069 -0.00012 -0.00055 115 3PZ 0.00047 0.00138 -0.00120 0.00021 0.00100 116 4XX 0.00089 0.00137 -0.00018 0.00010 0.00015 117 4YY 0.00006 0.00035 0.00006 -0.00003 -0.00004 118 4ZZ -0.00064 -0.00178 0.00012 -0.00006 -0.00010 119 4XY 0.00054 0.00047 -0.00009 0.00005 0.00012 120 4XZ 0.00047 0.00038 0.00001 -0.00001 0.00000 121 4YZ 0.00025 0.00109 -0.00013 0.00003 0.00009 122 16 C 1S -0.00112 0.00190 -0.00015 -0.00001 -0.00027 123 2S 0.00047 -0.00198 0.00014 -0.00002 0.00057 124 2PX 0.00242 -0.01336 0.00216 -0.00136 -0.00004 125 2PY 0.00510 -0.00238 -0.00130 0.00090 0.00029 126 2PZ -0.00426 -0.01363 0.00081 -0.00064 0.00025 127 3S 0.00863 -0.01110 0.00005 0.00021 0.00039 128 3PX -0.00201 -0.00968 0.00080 -0.00064 0.00053 129 3PY 0.00686 0.00375 0.00005 0.00069 -0.00089 130 3PZ 0.00098 -0.00875 0.00097 -0.00082 0.00009 131 4XX -0.00036 -0.00028 -0.00007 0.00003 -0.00001 132 4YY -0.00028 0.00005 0.00008 -0.00002 -0.00004 133 4ZZ 0.00045 0.00081 -0.00008 0.00002 0.00005 134 4XY -0.00113 -0.00014 0.00034 -0.00013 -0.00023 135 4XZ 0.00107 -0.00056 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00043 0.00039 -0.00016 -0.00020 137 17 C 1S 0.00356 -0.00379 -0.00134 0.00011 0.00044 138 2S -0.00582 0.00554 0.00210 -0.00032 -0.00091 139 2PX -0.02112 0.00132 0.00798 -0.00331 -0.00472 140 2PY -0.00948 0.01047 0.00209 -0.00077 -0.00113 141 2PZ -0.00533 -0.01496 0.00620 -0.00229 -0.00329 142 3S -0.01970 0.01138 0.00526 -0.00183 -0.00263 143 3PX -0.01008 0.00055 0.00449 -0.00226 -0.00249 144 3PY -0.00402 0.00729 0.00260 -0.00015 -0.00242 145 3PZ -0.00758 -0.00851 0.00461 -0.00180 -0.00213 146 4XX -0.00019 -0.00203 0.00011 -0.00009 -0.00014 147 4YY -0.00015 0.00025 -0.00009 0.00008 0.00002 148 4ZZ 0.00027 0.00152 -0.00007 0.00007 0.00009 149 4XY -0.00059 0.00083 0.00009 0.00004 -0.00011 150 4XZ -0.00079 -0.00064 0.00039 -0.00014 -0.00034 151 4YZ 0.00078 -0.00013 -0.00010 0.00009 0.00001 152 18 H 1S -0.00299 -0.00783 0.00035 -0.00029 -0.00032 153 2S 0.00017 -0.01052 0.00134 -0.00047 -0.00133 154 19 H 1S 0.00039 0.00389 0.00136 -0.00062 -0.00044 155 2S 0.00127 0.00844 0.00240 -0.00078 -0.00158 156 20 H 1S -0.00588 0.01185 -0.00021 0.00006 0.00055 157 2S 0.00170 0.00293 -0.00285 0.00052 0.00288 158 21 H 1S 0.00453 0.00618 -0.00076 0.00041 0.00057 159 2S 0.00888 0.01145 -0.00152 0.00085 0.00092 160 22 O 1S 0.00173 -0.00038 -0.00011 0.00001 0.00008 161 2S -0.00464 0.00061 0.00039 -0.00012 -0.00030 162 2PX -0.00573 0.00652 -0.00058 0.00045 0.00017 163 2PY -0.00786 0.00619 0.00000 -0.00020 -0.00044 164 2PZ 0.00516 0.00344 -0.00092 0.00033 0.00053 165 3S -0.00558 0.00330 0.00014 0.00006 -0.00011 166 3PX -0.00438 0.00567 -0.00048 0.00043 0.00002 167 3PY -0.00597 0.00458 -0.00011 -0.00023 -0.00010 168 3PZ 0.00392 0.00402 -0.00081 0.00033 0.00037 169 4XX 0.00019 -0.00023 0.00003 -0.00003 0.00003 170 4YY -0.00056 0.00006 0.00004 -0.00003 -0.00004 171 4ZZ 0.00031 -0.00016 0.00007 -0.00003 -0.00006 172 4XY -0.00009 0.00011 -0.00005 0.00003 0.00003 173 4XZ 0.00026 -0.00007 -0.00002 0.00001 0.00001 174 4YZ 0.00002 -0.00001 0.00005 -0.00004 -0.00002 175 23 O 1S -0.00393 0.00018 0.00050 -0.00002 -0.00035 176 2S 0.00851 -0.00042 -0.00096 0.00017 0.00085 177 2PX 0.01611 0.02098 -0.00466 0.00196 0.00404 178 2PY 0.00362 0.00731 -0.00041 -0.00047 -0.00049 179 2PZ 0.00753 0.03873 -0.00284 0.00139 0.00260 180 3S 0.01504 -0.00410 -0.00305 0.00000 0.00217 181 3PX 0.01187 0.01548 -0.00405 0.00152 0.00325 182 3PY 0.00184 0.00514 -0.00008 -0.00027 -0.00050 183 3PZ 0.00797 0.02941 -0.00276 0.00145 0.00224 184 4XX -0.00032 0.00081 0.00026 -0.00006 -0.00013 185 4YY -0.00052 -0.00018 0.00005 0.00004 0.00001 186 4ZZ 0.00003 0.00022 -0.00003 0.00002 0.00000 187 4XY -0.00081 -0.00057 0.00018 -0.00007 -0.00016 188 4XZ -0.00009 0.00006 0.00012 -0.00002 -0.00009 189 4YZ -0.00006 -0.00145 0.00002 0.00000 -0.00006 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00052 0.00075 83 4YZ -0.00002 -0.00012 0.00092 84 10 H 1S -0.00041 0.00151 -0.01016 0.21600 85 2S -0.00122 0.00025 -0.00935 0.17999 0.17436 86 11 H 1S 0.00929 0.00898 0.00337 -0.02492 -0.05567 87 2S 0.00843 0.00804 0.00346 -0.05040 -0.06343 88 12 C 1S 0.00025 0.00007 -0.00014 0.00778 0.00888 89 2S -0.00024 -0.00026 0.00011 -0.01968 -0.01988 90 2PX -0.01113 -0.00050 -0.00061 0.00479 0.01574 91 2PY 0.00019 0.00091 -0.00024 -0.02938 -0.05575 92 2PZ -0.00059 0.00007 -0.01138 0.02210 0.03791 93 3S -0.00016 -0.00043 0.00056 -0.02392 -0.01482 94 3PX -0.00577 -0.00070 -0.00027 0.00124 0.00736 95 3PY 0.00040 0.00122 0.00011 -0.01644 -0.02243 96 3PZ -0.00005 0.00024 -0.00525 0.01657 0.02275 97 4XX -0.00029 -0.00001 -0.00040 0.00176 0.00411 98 4YY 0.00009 0.00009 -0.00006 0.00197 -0.00146 99 4ZZ 0.00014 -0.00002 0.00049 -0.00105 -0.00102 100 4XY 0.00070 0.00045 0.00010 -0.00106 -0.00161 101 4XZ -0.00045 -0.00004 0.00008 -0.00031 0.00011 102 4YZ 0.00010 -0.00008 0.00081 -0.00799 -0.00790 103 13 H 1S -0.00739 -0.00124 -0.00336 0.01651 0.03369 104 2S -0.00693 -0.00133 -0.00364 0.02917 0.04547 105 14 H 1S 0.00105 -0.00033 0.00799 -0.02861 -0.03353 106 2S 0.00160 0.00008 0.00790 -0.03352 -0.04025 107 15 C 1S 0.00003 -0.00014 0.00001 0.00032 -0.00049 108 2S -0.00002 0.00021 -0.00010 -0.00085 0.00185 109 2PX 0.00002 0.00037 -0.00021 -0.00206 0.00050 110 2PY 0.00032 0.00044 0.00010 -0.00340 -0.00102 111 2PZ -0.00006 -0.00027 0.00000 0.00259 -0.00022 112 3S -0.00003 0.00046 -0.00017 -0.00176 0.00226 113 3PX 0.00000 0.00005 -0.00003 -0.00238 -0.00190 114 3PY 0.00032 0.00031 0.00010 -0.00356 -0.00315 115 3PZ -0.00006 -0.00041 0.00023 0.00360 0.00554 116 4XX 0.00000 -0.00008 0.00004 0.00046 0.00071 117 4YY 0.00000 0.00004 0.00002 -0.00031 -0.00007 118 4ZZ 0.00000 0.00004 -0.00006 -0.00010 -0.00079 119 4XY -0.00003 0.00000 0.00001 0.00047 0.00118 120 4XZ 0.00000 -0.00001 0.00001 -0.00007 -0.00011 121 4YZ -0.00001 -0.00004 0.00003 0.00027 0.00107 122 16 C 1S -0.00001 -0.00024 0.00004 -0.00115 -0.00294 123 2S -0.00017 0.00035 -0.00007 0.00134 0.00494 124 2PX 0.00015 0.00177 -0.00057 0.00120 0.01094 125 2PY 0.00033 0.00015 0.00098 -0.00116 -0.00425 126 2PZ 0.00055 0.00112 -0.00037 0.00333 0.01178 127 3S -0.00078 0.00157 -0.00091 0.00822 0.01208 128 3PX 0.00059 0.00110 -0.00035 0.00183 0.01152 129 3PY 0.00063 0.00030 0.00092 -0.00614 -0.01207 130 3PZ -0.00012 0.00111 -0.00029 0.00324 0.00808 131 4XX 0.00012 -0.00002 -0.00003 0.00039 0.00064 132 4YY -0.00003 0.00004 0.00003 -0.00047 -0.00063 133 4ZZ -0.00005 -0.00008 0.00002 0.00004 -0.00006 134 4XY 0.00006 0.00009 -0.00005 -0.00090 -0.00122 135 4XZ 0.00001 0.00001 0.00000 0.00026 0.00055 136 4YZ 0.00001 0.00009 -0.00009 -0.00062 -0.00116 137 17 C 1S -0.00041 -0.00073 -0.00007 0.00561 0.00226 138 2S 0.00076 0.00166 0.00038 -0.01074 -0.00496 139 2PX 0.00078 0.00243 -0.00058 -0.02109 -0.01986 140 2PY 0.00055 0.00078 -0.00038 -0.00839 0.00003 141 2PZ 0.00024 0.00103 -0.00108 -0.00767 -0.02344 142 3S 0.00148 0.00187 0.00097 -0.03141 -0.02355 143 3PX 0.00010 0.00151 -0.00039 -0.00869 -0.01018 144 3PY 0.00074 0.00139 0.00053 -0.01770 -0.01767 145 3PZ 0.00069 0.00121 -0.00069 -0.00739 -0.01198 146 4XX -0.00014 -0.00015 -0.00011 0.00062 -0.00146 147 4YY 0.00000 0.00006 0.00005 -0.00027 0.00033 148 4ZZ 0.00006 -0.00003 0.00000 0.00005 0.00086 149 4XY -0.00003 0.00000 0.00003 -0.00054 -0.00067 150 4XZ -0.00001 -0.00002 -0.00004 -0.00136 -0.00275 151 4YZ -0.00008 -0.00013 0.00001 0.00052 -0.00084 152 18 H 1S 0.00000 0.00013 -0.00025 -0.00002 -0.00285 153 2S 0.00007 0.00033 -0.00046 -0.00306 -0.01090 154 19 H 1S -0.00035 0.00006 -0.00025 -0.00247 -0.00400 155 2S 0.00002 0.00012 0.00043 -0.00974 -0.01735 156 20 H 1S 0.00055 0.00099 0.00022 -0.00289 0.01298 157 2S 0.00005 0.00005 -0.00053 0.01711 0.03375 158 21 H 1S -0.00003 -0.00036 0.00021 0.00167 0.00240 159 2S -0.00005 -0.00075 0.00040 0.00248 0.00288 160 22 O 1S -0.00018 0.00001 -0.00005 0.00075 0.00087 161 2S 0.00041 0.00003 -0.00003 -0.00153 -0.00204 162 2PX 0.00040 -0.00074 0.00015 -0.00108 -0.00528 163 2PY 0.00005 -0.00021 -0.00010 -0.00119 0.00152 164 2PZ -0.00015 -0.00043 0.00048 -0.00063 -0.00529 165 3S 0.00126 -0.00011 0.00072 -0.00568 -0.00447 166 3PX 0.00041 -0.00065 0.00030 -0.00257 -0.00620 167 3PY 0.00009 -0.00022 -0.00002 -0.00037 0.00247 168 3PZ -0.00027 -0.00050 0.00030 0.00011 -0.00476 169 4XX -0.00002 0.00003 -0.00004 0.00032 0.00058 170 4YY -0.00001 0.00002 -0.00005 0.00012 0.00022 171 4ZZ -0.00002 0.00000 -0.00005 0.00004 -0.00048 172 4XY 0.00003 -0.00003 0.00001 0.00003 -0.00012 173 4XZ -0.00002 0.00001 0.00001 0.00008 0.00015 174 4YZ 0.00000 0.00002 -0.00001 -0.00011 -0.00020 175 23 O 1S 0.00018 0.00015 -0.00006 -0.00244 -0.00141 176 2S -0.00032 -0.00024 0.00018 0.00416 0.00217 177 2PX -0.00041 -0.00146 0.00062 0.01494 0.02745 178 2PY -0.00003 -0.00040 0.00048 -0.00162 -0.00406 179 2PZ -0.00015 -0.00075 0.00133 0.00400 0.02765 180 3S -0.00120 -0.00098 -0.00017 0.01956 0.01455 181 3PX -0.00049 -0.00118 0.00035 0.01457 0.02445 182 3PY 0.00005 -0.00023 0.00031 -0.00239 -0.00419 183 3PZ -0.00003 -0.00070 0.00117 0.00247 0.02003 184 4XX 0.00006 0.00008 0.00002 -0.00118 -0.00093 185 4YY 0.00000 0.00002 0.00002 -0.00057 -0.00010 186 4ZZ 0.00001 -0.00003 0.00004 -0.00054 -0.00031 187 4XY 0.00002 0.00005 -0.00002 -0.00069 -0.00094 188 4XZ 0.00001 0.00001 -0.00001 -0.00032 -0.00061 189 4YZ -0.00001 0.00000 -0.00003 0.00005 -0.00100 86 87 88 89 90 86 11 H 1S 0.21404 87 2S 0.17435 0.16533 88 12 C 1S 0.00853 0.01135 2.05114 89 2S -0.02103 -0.02443 -0.05361 0.30652 90 2PX -0.02096 -0.02962 -0.00133 0.00037 0.39665 91 2PY -0.02621 -0.05050 0.00128 0.00120 -0.00230 92 2PZ -0.01109 -0.02450 0.00062 0.00120 0.00648 93 3S -0.03285 -0.04054 -0.19023 0.28650 -0.03195 94 3PX -0.01850 -0.02193 0.00148 0.00353 0.18779 95 3PY -0.01113 -0.01664 -0.00041 -0.00368 -0.00914 96 3PZ -0.00305 -0.01157 0.00095 -0.00435 -0.00083 97 4XX -0.00127 -0.00072 -0.01674 -0.00252 0.00967 98 4YY 0.00263 -0.00057 -0.01539 -0.00534 -0.00102 99 4ZZ 0.00140 0.00307 -0.01741 -0.00107 -0.00425 100 4XY 0.00739 0.00693 0.00110 -0.00207 -0.01296 101 4XZ -0.00126 -0.00135 -0.00077 0.00193 0.01519 102 4YZ 0.00335 0.00363 -0.00087 0.00158 -0.00097 103 13 H 1S -0.03163 -0.03404 -0.05153 0.10009 0.23308 104 2S -0.03406 -0.03095 -0.00653 0.02098 0.21092 105 14 H 1S 0.01644 0.02906 -0.05206 0.10035 -0.02424 106 2S 0.03356 0.04530 -0.00590 0.02011 -0.02769 107 15 C 1S -0.00031 -0.00119 -0.00050 0.00072 -0.00123 108 2S 0.00106 0.00378 0.00125 -0.00252 0.00340 109 2PX 0.00242 0.00918 0.00154 -0.00266 0.00328 110 2PY 0.00420 0.00610 -0.00171 0.00228 -0.00572 111 2PZ -0.00261 -0.00020 -0.00015 0.00005 -0.00195 112 3S 0.00206 0.00800 0.00261 -0.00512 0.00896 113 3PX 0.00077 -0.00139 -0.00080 0.00209 -0.00120 114 3PY 0.00463 0.00671 -0.00059 0.00136 -0.00487 115 3PZ -0.00495 -0.00879 -0.00060 0.00082 -0.00361 116 4XX -0.00070 -0.00269 -0.00037 0.00088 -0.00103 117 4YY 0.00027 0.00045 0.00012 -0.00037 0.00039 118 4ZZ 0.00052 0.00215 0.00018 -0.00042 0.00069 119 4XY -0.00055 -0.00105 -0.00010 -0.00010 0.00034 120 4XZ 0.00009 -0.00028 -0.00004 -0.00002 0.00008 121 4YZ -0.00047 -0.00082 0.00000 0.00018 0.00017 122 16 C 1S -0.00013 -0.00080 -0.00282 0.00429 -0.00906 123 2S -0.00033 0.00038 0.00530 -0.00871 0.01961 124 2PX 0.00834 0.02884 0.00766 -0.02176 0.02853 125 2PY -0.00071 -0.00599 -0.00346 0.00703 -0.01208 126 2PZ 0.00548 0.02659 0.00189 -0.00372 0.01224 127 3S 0.00220 0.00808 0.00795 -0.01997 0.04010 128 3PX 0.00536 0.02058 0.00607 -0.00665 0.00956 129 3PY 0.00644 0.00278 -0.00509 0.00814 -0.02403 130 3PZ 0.00555 0.01914 0.00170 -0.01191 0.02448 131 4XX -0.00016 0.00090 -0.00112 0.00192 -0.00476 132 4YY 0.00037 0.00022 0.00020 -0.00095 0.00146 133 4ZZ -0.00038 -0.00168 -0.00020 -0.00010 0.00069 134 4XY 0.00126 0.00296 0.00013 -0.00022 0.00048 135 4XZ -0.00027 -0.00026 0.00002 -0.00014 -0.00043 136 4YZ 0.00132 0.00265 0.00081 -0.00141 0.00193 137 17 C 1S -0.00662 -0.00856 -0.00146 0.00287 -0.00344 138 2S 0.01282 0.01772 0.00215 -0.00501 0.00571 139 2PX 0.02882 0.06542 0.00951 -0.01922 0.02347 140 2PY 0.01030 0.01897 0.00003 -0.00009 -0.00268 141 2PZ 0.01918 0.04300 0.00801 -0.01748 0.01990 142 3S 0.03017 0.04598 0.00834 -0.01221 0.02106 143 3PX 0.01473 0.03529 0.00684 -0.01835 0.02168 144 3PY 0.01887 0.02788 0.00003 -0.00214 -0.00439 145 3PZ 0.01984 0.03931 0.00723 -0.01044 0.01416 146 4XX -0.00147 -0.00035 -0.00010 0.00008 -0.00053 147 4YY 0.00013 0.00015 0.00000 0.00020 0.00044 148 4ZZ 0.00003 -0.00124 -0.00047 0.00086 -0.00099 149 4XY 0.00014 -0.00024 -0.00011 0.00063 -0.00102 150 4XZ 0.00094 0.00234 0.00025 -0.00036 0.00023 151 4YZ -0.00095 -0.00230 -0.00021 0.00043 -0.00102 152 18 H 1S 0.00147 0.00858 0.00091 -0.00183 0.00231 153 2S 0.00572 0.01584 0.00033 -0.00042 0.00177 154 19 H 1S 0.00313 0.00106 0.00472 -0.01027 0.01446 155 2S 0.01016 0.00768 0.00063 -0.00561 0.00183 156 20 H 1S 0.00414 0.00471 -0.00067 0.00220 -0.00079 157 2S -0.01030 -0.01671 -0.00224 0.00625 -0.00143 158 21 H 1S -0.00315 -0.01203 -0.00161 0.00346 -0.00432 159 2S -0.00622 -0.02295 -0.00380 0.00821 -0.01104 160 22 O 1S -0.00077 -0.00185 0.00064 -0.00193 0.00414 161 2S 0.00248 0.00569 -0.00176 0.00366 -0.00772 162 2PX -0.00217 -0.01267 -0.00403 0.01288 -0.01998 163 2PY 0.00012 0.00373 0.00155 0.00304 0.00016 164 2PZ -0.00373 -0.02051 -0.00060 -0.00016 -0.00693 165 3S 0.00387 0.00790 -0.00203 0.01349 -0.03283 166 3PX -0.00166 -0.01035 -0.00294 0.01177 -0.02030 167 3PY -0.00063 0.00250 0.00148 0.00235 -0.00209 168 3PZ -0.00385 -0.01890 -0.00117 0.00057 -0.00405 169 4XX 0.00007 0.00020 0.00011 -0.00082 0.00175 170 4YY 0.00014 0.00048 -0.00011 -0.00040 0.00053 171 4ZZ 0.00022 0.00009 -0.00029 -0.00036 0.00021 172 4XY -0.00010 -0.00051 -0.00011 0.00077 -0.00099 173 4XZ -0.00007 -0.00021 -0.00009 -0.00010 0.00046 174 4YZ 0.00022 0.00011 0.00007 -0.00040 0.00031 175 23 O 1S 0.00273 0.00417 0.00001 0.00064 -0.00034 176 2S -0.00508 -0.00822 0.00015 -0.00147 0.00140 177 2PX -0.02055 -0.05011 -0.00445 0.00825 -0.00958 178 2PY 0.00018 0.00080 0.00088 0.00102 0.00093 179 2PZ -0.01206 -0.03540 -0.00385 0.00807 -0.00854 180 3S -0.02108 -0.02807 -0.00038 -0.00486 0.00351 181 3PX -0.01922 -0.04219 -0.00404 0.00660 -0.00788 182 3PY 0.00158 0.00170 0.00054 0.00140 0.00138 183 3PZ -0.00949 -0.03071 -0.00406 0.00892 -0.00970 184 4XX 0.00136 0.00184 0.00023 -0.00036 0.00052 185 4YY 0.00023 0.00045 0.00008 0.00001 0.00017 186 4ZZ 0.00012 0.00006 -0.00005 0.00035 -0.00016 187 4XY 0.00079 0.00202 0.00014 -0.00018 0.00023 188 4XZ 0.00048 0.00064 0.00001 0.00003 0.00002 189 4YZ 0.00005 0.00039 0.00000 -0.00002 -0.00014 91 92 93 94 95 91 2PY 0.38323 92 2PZ 0.00317 0.39950 93 3S 0.00215 0.02232 0.32371 94 3PX -0.00202 0.00484 -0.01637 0.09298 95 3PY 0.17345 -0.00027 0.00062 -0.00428 0.08647 96 3PZ 0.00158 0.17746 0.01082 -0.00153 -0.00038 97 4XX -0.00853 0.01361 -0.00065 0.00503 -0.00320 98 4YY 0.01551 0.00043 -0.00522 -0.00066 0.00595 99 4ZZ -0.01055 -0.01668 -0.00056 -0.00220 -0.00453 100 4XY 0.00022 -0.00087 -0.00178 -0.00629 0.00085 101 4XZ -0.00018 -0.00311 0.00069 0.00695 -0.00062 102 4YZ -0.00026 -0.01425 0.00149 -0.00055 -0.00015 103 13 H 1S -0.08001 0.09917 0.08408 0.11312 -0.04152 104 2S -0.06606 0.08897 0.00466 0.10195 -0.03096 105 14 H 1S -0.08985 -0.25003 0.08369 -0.01200 -0.04110 106 2S -0.07912 -0.23137 0.00273 -0.01544 -0.03529 107 15 C 1S -0.00126 0.00031 0.00435 -0.00141 -0.00143 108 2S 0.00219 -0.00057 -0.01041 0.00228 0.00415 109 2PX 0.00234 0.00015 -0.01859 0.00183 0.00675 110 2PY -0.00213 -0.00242 0.01405 -0.00666 -0.00264 111 2PZ -0.00044 -0.00434 -0.00167 -0.00138 0.00023 112 3S 0.00823 -0.00379 -0.01775 0.00458 0.00903 113 3PX 0.00162 0.00483 0.00294 -0.00020 0.00048 114 3PY -0.00138 -0.00302 -0.00094 -0.00136 -0.00281 115 3PZ 0.00064 -0.00274 0.00635 -0.00205 -0.00048 116 4XX -0.00025 0.00042 0.00336 -0.00019 -0.00089 117 4YY -0.00001 0.00033 0.00023 -0.00023 -0.00007 118 4ZZ -0.00003 -0.00072 -0.00327 0.00056 0.00064 119 4XY 0.00018 0.00018 0.00169 -0.00040 0.00054 120 4XZ -0.00025 0.00028 0.00121 -0.00015 -0.00047 121 4YZ 0.00019 -0.00010 -0.00112 0.00082 0.00025 122 16 C 1S -0.00138 -0.00460 0.01479 -0.00890 -0.00358 123 2S 0.00338 0.00878 -0.02924 0.01554 0.00582 124 2PX 0.00154 0.00615 -0.02929 0.00539 0.02110 125 2PY -0.00467 -0.00909 0.02631 -0.00805 -0.00952 126 2PZ -0.00528 -0.00877 -0.02025 0.01459 0.00534 127 3S 0.00868 0.02995 -0.03592 0.02393 0.01971 128 3PX -0.00322 0.00134 -0.01621 0.00212 0.01008 129 3PY -0.00414 -0.01474 0.01481 -0.01033 -0.00401 130 3PZ -0.00399 -0.00553 -0.02302 0.01401 0.00759 131 4XX -0.00028 -0.00072 0.00006 -0.00131 0.00019 132 4YY 0.00045 -0.00008 -0.00008 -0.00013 0.00014 133 4ZZ 0.00045 0.00035 0.00187 0.00029 -0.00027 134 4XY -0.00023 -0.00059 -0.00202 0.00018 -0.00059 135 4XZ 0.00014 0.00087 0.00168 -0.00055 0.00079 136 4YZ -0.00024 0.00061 -0.00454 0.00043 0.00078 137 17 C 1S 0.00187 0.00258 0.00535 -0.00028 0.00111 138 2S -0.00240 -0.00295 -0.00576 -0.00008 -0.00045 139 2PX -0.00791 -0.01052 -0.07123 0.00997 -0.00240 140 2PY 0.00007 -0.00059 -0.00953 -0.00051 0.00515 141 2PZ -0.00645 -0.01226 -0.05798 0.00392 0.00429 142 3S -0.00864 -0.01814 -0.02962 0.00381 -0.00862 143 3PX -0.00265 -0.01076 -0.04830 0.00685 0.00203 144 3PY 0.00231 -0.00641 -0.01515 -0.00112 0.00690 145 3PZ -0.01070 -0.00843 -0.04244 0.00414 -0.00096 146 4XX 0.00021 -0.00045 -0.00159 -0.00056 0.00036 147 4YY 0.00038 0.00045 -0.00019 0.00071 0.00028 148 4ZZ -0.00006 0.00082 0.00258 -0.00045 -0.00045 149 4XY -0.00043 -0.00013 0.00072 -0.00025 -0.00112 150 4XZ -0.00046 -0.00011 -0.00285 0.00033 -0.00107 151 4YZ 0.00042 0.00011 0.00142 -0.00083 -0.00020 152 18 H 1S 0.00000 -0.00341 -0.01361 0.00164 0.00300 153 2S -0.00444 0.00078 -0.01447 0.00160 -0.00017 154 19 H 1S 0.00276 0.00623 -0.02353 0.00423 0.00590 155 2S -0.00413 -0.01448 -0.01598 -0.00306 -0.00167 156 20 H 1S -0.00163 0.00355 0.00827 0.00194 -0.00037 157 2S -0.00417 0.01263 0.02065 0.00357 -0.00126 158 21 H 1S -0.00059 0.00197 0.01717 -0.00141 -0.00453 159 2S -0.00185 0.00603 0.03356 -0.00444 -0.00889 160 22 O 1S 0.00136 0.00133 -0.00160 0.00119 0.00393 161 2S -0.00300 -0.00112 -0.00384 0.00055 -0.00852 162 2PX -0.00289 -0.00121 0.02145 -0.00149 -0.01607 163 2PY 0.00235 -0.00320 -0.04254 0.01661 0.00368 164 2PZ 0.00118 0.00936 0.04317 -0.01328 -0.00754 165 3S -0.00842 -0.01484 0.01903 -0.01656 -0.01505 166 3PX -0.00157 -0.00386 0.02124 -0.00606 -0.01185 167 3PY 0.00060 -0.00346 -0.02861 0.00979 0.00187 168 3PZ 0.00125 0.00925 0.03303 -0.00805 -0.00798 169 4XX 0.00010 0.00099 -0.00092 0.00107 0.00032 170 4YY 0.00023 0.00054 -0.00336 0.00111 0.00052 171 4ZZ -0.00013 0.00100 -0.00052 -0.00004 -0.00003 172 4XY -0.00041 -0.00011 0.00079 0.00006 -0.00080 173 4XZ 0.00006 0.00004 0.00109 0.00000 0.00009 174 4YZ -0.00002 0.00041 0.00068 -0.00032 -0.00005 175 23 O 1S -0.00026 -0.00049 -0.00424 0.00122 -0.00172 176 2S 0.00007 0.00058 0.01042 -0.00321 0.00462 177 2PX 0.00575 0.00505 0.04162 -0.00476 0.00575 178 2PY -0.00276 -0.00171 -0.01336 0.00931 -0.00789 179 2PZ 0.00255 0.00621 0.03620 -0.00175 -0.00518 180 3S 0.00363 0.00458 0.01262 -0.00276 0.00553 181 3PX 0.00663 0.00575 0.03329 -0.00324 0.00439 182 3PY -0.00180 -0.00081 -0.00881 0.00711 -0.00599 183 3PZ 0.00194 0.00539 0.03586 -0.00272 -0.00393 184 4XX -0.00043 -0.00041 -0.00100 0.00015 -0.00019 185 4YY 0.00004 -0.00027 0.00005 -0.00019 0.00057 186 4ZZ -0.00031 -0.00001 0.00059 0.00019 -0.00031 187 4XY -0.00004 -0.00008 -0.00158 0.00023 -0.00009 188 4XZ -0.00011 0.00004 -0.00062 0.00010 -0.00026 189 4YZ 0.00004 -0.00014 -0.00032 -0.00014 0.00003 96 97 98 99 100 96 3PZ 0.08270 97 4XX 0.00537 0.00153 98 4YY 0.00044 -0.00038 0.00127 99 4ZZ -0.00689 -0.00058 -0.00033 0.00155 100 4XY -0.00023 -0.00035 0.00020 0.00014 0.00088 101 4XZ -0.00154 0.00030 -0.00004 -0.00018 -0.00052 102 4YZ -0.00662 -0.00044 -0.00014 0.00057 -0.00002 103 13 H 1S 0.03876 0.01136 -0.00572 -0.00521 -0.00926 104 2S 0.03314 0.01195 -0.00454 -0.00594 -0.00841 105 14 H 1S -0.11150 -0.00846 -0.00538 0.01399 0.00039 106 2S -0.09959 -0.00909 -0.00363 0.01434 0.00120 107 15 C 1S 0.00029 -0.00013 -0.00003 0.00000 -0.00003 108 2S -0.00005 0.00034 -0.00014 -0.00003 0.00002 109 2PX -0.00226 0.00069 -0.00023 -0.00040 -0.00002 110 2PY -0.00127 -0.00076 -0.00011 0.00028 0.00032 111 2PZ -0.00601 -0.00068 -0.00005 0.00037 0.00006 112 3S -0.00192 0.00058 -0.00022 -0.00026 0.00003 113 3PX 0.00333 0.00017 0.00021 -0.00035 0.00000 114 3PY -0.00265 -0.00069 0.00012 0.00055 0.00032 115 3PZ 0.00139 -0.00120 0.00021 0.00100 0.00006 116 4XX 0.00137 -0.00018 0.00010 0.00015 0.00000 117 4YY 0.00035 0.00006 -0.00003 -0.00004 0.00000 118 4ZZ -0.00178 0.00012 -0.00006 -0.00010 0.00000 119 4XY -0.00047 0.00009 -0.00005 -0.00012 -0.00003 120 4XZ 0.00038 0.00001 -0.00001 0.00000 0.00000 121 4YZ -0.00108 0.00013 -0.00003 -0.00008 -0.00001 122 16 C 1S -0.00379 -0.00133 0.00011 0.00043 0.00041 123 2S 0.00552 0.00210 -0.00032 -0.00090 -0.00076 124 2PX 0.00127 0.00798 -0.00331 -0.00471 -0.00078 125 2PY -0.01045 -0.00209 0.00077 0.00113 0.00055 126 2PZ -0.01492 0.00620 -0.00229 -0.00328 -0.00024 127 3S 0.01133 0.00526 -0.00183 -0.00261 -0.00147 128 3PX 0.00054 0.00449 -0.00226 -0.00248 -0.00010 129 3PY -0.00729 -0.00260 0.00016 0.00241 0.00074 130 3PZ -0.00851 0.00460 -0.00180 -0.00212 -0.00069 131 4XX -0.00203 0.00011 -0.00009 -0.00014 0.00014 132 4YY 0.00025 -0.00009 0.00008 0.00002 0.00000 133 4ZZ 0.00152 -0.00007 0.00007 0.00009 -0.00006 134 4XY -0.00083 -0.00009 -0.00004 0.00011 -0.00003 135 4XZ -0.00065 0.00039 -0.00014 -0.00034 0.00001 136 4YZ 0.00013 0.00010 -0.00009 -0.00001 -0.00008 137 17 C 1S 0.00191 -0.00015 -0.00001 -0.00027 0.00000 138 2S -0.00200 0.00014 -0.00002 0.00057 0.00018 139 2PX -0.01340 0.00215 -0.00135 -0.00003 -0.00014 140 2PY 0.00238 0.00130 -0.00089 -0.00030 0.00033 141 2PZ -0.01364 0.00081 -0.00064 0.00026 -0.00055 142 3S -0.01112 0.00004 0.00022 0.00039 0.00079 143 3PX -0.00969 0.00079 -0.00064 0.00054 -0.00058 144 3PY -0.00378 -0.00005 -0.00069 0.00089 0.00063 145 3PZ -0.00876 0.00097 -0.00082 0.00009 0.00012 146 4XX -0.00028 -0.00007 0.00003 -0.00001 -0.00012 147 4YY 0.00005 0.00008 -0.00002 -0.00004 0.00003 148 4ZZ 0.00081 -0.00008 0.00002 0.00004 0.00005 149 4XY 0.00014 -0.00034 0.00013 0.00023 0.00006 150 4XZ -0.00056 -0.00009 0.00005 0.00006 -0.00001 151 4YZ 0.00043 -0.00039 0.00016 0.00020 0.00001 152 18 H 1S -0.00782 0.00035 -0.00029 -0.00032 0.00000 153 2S -0.01052 0.00134 -0.00047 -0.00133 -0.00007 154 19 H 1S 0.01181 -0.00021 0.00006 0.00055 -0.00055 155 2S 0.00288 -0.00285 0.00053 0.00287 -0.00005 156 20 H 1S 0.00389 0.00136 -0.00062 -0.00044 0.00035 157 2S 0.00847 0.00241 -0.00079 -0.00158 -0.00002 158 21 H 1S 0.00620 -0.00076 0.00041 0.00056 0.00003 159 2S 0.01147 -0.00152 0.00085 0.00091 0.00005 160 22 O 1S 0.00017 0.00050 -0.00002 -0.00035 -0.00018 161 2S -0.00040 -0.00096 0.00017 0.00085 0.00032 162 2PX 0.02102 -0.00466 0.00196 0.00403 0.00041 163 2PY -0.00732 0.00042 0.00047 0.00049 -0.00003 164 2PZ 0.03869 -0.00284 0.00139 0.00259 0.00015 165 3S -0.00407 -0.00305 0.00001 0.00216 0.00120 166 3PX 0.01551 -0.00405 0.00153 0.00324 0.00049 167 3PY -0.00514 0.00008 0.00027 0.00050 0.00005 168 3PZ 0.02938 -0.00276 0.00145 0.00224 0.00003 169 4XX 0.00081 0.00026 -0.00006 -0.00013 -0.00006 170 4YY -0.00018 0.00005 0.00004 0.00001 0.00000 171 4ZZ 0.00022 -0.00003 0.00002 0.00000 -0.00001 172 4XY 0.00057 -0.00018 0.00007 0.00016 0.00002 173 4XZ 0.00006 0.00012 -0.00002 -0.00009 -0.00001 174 4YZ 0.00144 -0.00002 0.00000 0.00006 -0.00001 175 23 O 1S -0.00038 -0.00011 0.00001 0.00008 0.00018 176 2S 0.00061 0.00040 -0.00012 -0.00030 -0.00041 177 2PX 0.00657 -0.00057 0.00045 0.00016 -0.00040 178 2PY -0.00617 0.00000 0.00020 0.00044 0.00005 179 2PZ 0.00345 -0.00092 0.00032 0.00053 0.00015 180 3S 0.00331 0.00014 0.00006 -0.00010 -0.00126 181 3PX 0.00570 -0.00048 0.00042 0.00002 -0.00041 182 3PY -0.00457 0.00011 0.00023 0.00010 0.00009 183 3PZ 0.00403 -0.00081 0.00033 0.00037 0.00027 184 4XX -0.00023 0.00003 -0.00003 0.00003 0.00002 185 4YY 0.00005 0.00004 -0.00003 -0.00004 0.00001 186 4ZZ -0.00016 0.00007 -0.00003 -0.00006 0.00002 187 4XY -0.00012 0.00005 -0.00003 -0.00003 0.00003 188 4XZ -0.00008 -0.00002 0.00001 0.00001 0.00002 189 4YZ 0.00001 -0.00005 0.00004 0.00002 0.00000 101 102 103 104 105 101 4XZ 0.00075 102 4YZ 0.00012 0.00093 103 13 H 1S 0.00902 -0.00338 0.21404 104 2S 0.00808 -0.00346 0.17436 0.16535 105 14 H 1S 0.00147 0.01018 -0.02492 -0.05039 0.21600 106 2S 0.00020 0.00936 -0.05566 -0.06340 0.17996 107 15 C 1S -0.00014 -0.00001 -0.00031 -0.00120 0.00031 108 2S 0.00021 0.00010 0.00105 0.00377 -0.00085 109 2PX 0.00037 0.00021 0.00241 0.00917 -0.00206 110 2PY -0.00044 0.00010 -0.00420 -0.00610 0.00339 111 2PZ -0.00027 0.00000 -0.00262 -0.00021 0.00260 112 3S 0.00046 0.00017 0.00205 0.00799 -0.00174 113 3PX 0.00005 0.00003 0.00078 -0.00138 -0.00238 114 3PY -0.00031 0.00011 -0.00463 -0.00671 0.00355 115 3PZ -0.00041 -0.00023 -0.00496 -0.00879 0.00360 116 4XX -0.00008 -0.00004 -0.00070 -0.00269 0.00046 117 4YY 0.00004 -0.00002 0.00027 0.00044 -0.00031 118 4ZZ 0.00004 0.00006 0.00052 0.00215 -0.00010 119 4XY 0.00000 0.00001 0.00055 0.00105 -0.00047 120 4XZ -0.00001 -0.00001 0.00009 -0.00028 -0.00007 121 4YZ 0.00004 0.00003 0.00047 0.00082 -0.00027 122 16 C 1S -0.00074 0.00007 -0.00662 -0.00856 0.00559 123 2S 0.00167 -0.00038 0.01281 0.01771 -0.01070 124 2PX 0.00244 0.00058 0.02882 0.06542 -0.02104 125 2PY -0.00079 -0.00037 -0.01030 -0.01898 0.00837 126 2PZ 0.00104 0.00108 0.01918 0.04303 -0.00765 127 3S 0.00188 -0.00097 0.03013 0.04594 -0.03133 128 3PX 0.00152 0.00039 0.01475 0.03533 -0.00870 129 3PY -0.00140 0.00053 -0.01889 -0.02791 0.01767 130 3PZ 0.00122 0.00069 0.01981 0.03929 -0.00733 131 4XX -0.00015 0.00011 -0.00147 -0.00035 0.00062 132 4YY 0.00006 -0.00005 0.00012 0.00015 -0.00027 133 4ZZ -0.00003 0.00000 0.00003 -0.00124 0.00005 134 4XY 0.00000 0.00003 -0.00014 0.00024 0.00054 135 4XZ -0.00002 0.00004 0.00094 0.00234 -0.00135 136 4YZ 0.00013 0.00001 0.00095 0.00230 -0.00052 137 17 C 1S -0.00024 -0.00004 -0.00012 -0.00079 -0.00116 138 2S 0.00035 0.00007 -0.00036 0.00035 0.00136 139 2PX 0.00177 0.00057 0.00831 0.02877 0.00122 140 2PY -0.00015 0.00098 0.00070 0.00598 0.00116 141 2PZ 0.00112 0.00037 0.00547 0.02657 0.00332 142 3S 0.00156 0.00092 0.00217 0.00803 0.00826 143 3PX 0.00110 0.00035 0.00534 0.02055 0.00184 144 3PY -0.00031 0.00092 -0.00648 -0.00282 0.00614 145 3PZ 0.00111 0.00029 0.00554 0.01912 0.00324 146 4XX -0.00002 0.00003 -0.00016 0.00090 0.00039 147 4YY 0.00004 -0.00003 0.00037 0.00022 -0.00047 148 4ZZ -0.00008 -0.00002 -0.00039 -0.00168 0.00004 149 4XY -0.00009 -0.00005 -0.00126 -0.00296 0.00090 150 4XZ 0.00001 0.00000 -0.00027 -0.00027 0.00026 151 4YZ -0.00009 -0.00009 -0.00132 -0.00265 0.00061 152 18 H 1S 0.00013 0.00025 0.00147 0.00858 -0.00002 153 2S 0.00033 0.00046 0.00574 0.01584 -0.00306 154 19 H 1S 0.00099 -0.00022 0.00413 0.00469 -0.00288 155 2S 0.00004 0.00053 -0.01032 -0.01674 0.01710 156 20 H 1S 0.00006 0.00025 0.00312 0.00106 -0.00245 157 2S 0.00013 -0.00043 0.01019 0.00774 -0.00974 158 21 H 1S -0.00036 -0.00021 -0.00314 -0.01201 0.00166 159 2S -0.00075 -0.00040 -0.00620 -0.02293 0.00246 160 22 O 1S 0.00016 0.00006 0.00273 0.00417 -0.00243 161 2S -0.00024 -0.00018 -0.00508 -0.00823 0.00415 162 2PX -0.00147 -0.00062 -0.02054 -0.05010 0.01490 163 2PY 0.00040 0.00048 -0.00017 -0.00078 0.00161 164 2PZ -0.00075 -0.00133 -0.01207 -0.03542 0.00400 165 3S -0.00099 0.00017 -0.02106 -0.02805 0.01949 166 3PX -0.00119 -0.00036 -0.01921 -0.04217 0.01452 167 3PY 0.00023 0.00031 -0.00157 -0.00167 0.00238 168 3PZ -0.00071 -0.00117 -0.00951 -0.03073 0.00247 169 4XX 0.00008 -0.00002 0.00136 0.00184 -0.00118 170 4YY 0.00002 -0.00002 0.00023 0.00045 -0.00056 171 4ZZ -0.00003 -0.00004 0.00012 0.00006 -0.00054 172 4XY -0.00005 -0.00002 -0.00078 -0.00202 0.00069 173 4XZ 0.00001 0.00001 0.00048 0.00064 -0.00032 174 4YZ 0.00000 -0.00003 -0.00005 -0.00039 -0.00005 175 23 O 1S 0.00001 0.00005 -0.00077 -0.00186 0.00075 176 2S 0.00003 0.00003 0.00248 0.00570 -0.00153 177 2PX -0.00074 -0.00015 -0.00215 -0.01259 -0.00109 178 2PY 0.00021 -0.00010 -0.00012 -0.00374 0.00119 179 2PZ -0.00043 -0.00048 -0.00373 -0.02049 -0.00062 180 3S -0.00011 -0.00072 0.00388 0.00792 -0.00568 181 3PX -0.00065 -0.00030 -0.00164 -0.01029 -0.00258 182 3PY 0.00022 -0.00002 0.00063 -0.00250 0.00037 183 3PZ -0.00050 -0.00030 -0.00386 -0.01888 0.00011 184 4XX 0.00003 0.00004 0.00007 0.00020 0.00032 185 4YY 0.00002 0.00005 0.00014 0.00048 0.00012 186 4ZZ 0.00000 0.00005 0.00022 0.00009 0.00004 187 4XY 0.00003 0.00001 0.00010 0.00051 -0.00003 188 4XZ 0.00001 -0.00001 -0.00006 -0.00021 0.00008 189 4YZ -0.00002 -0.00001 -0.00022 -0.00011 0.00010 106 107 108 109 110 106 2S 0.17428 107 15 C 1S -0.00050 2.05023 108 2S 0.00187 -0.06648 0.34655 109 2PX 0.00051 0.01632 -0.02966 0.41473 110 2PY 0.00100 0.00001 -0.00001 -0.00001 0.28591 111 2PZ -0.00020 -0.01500 0.02729 0.04767 -0.00004 112 3S 0.00229 -0.15430 0.26711 -0.04514 -0.00002 113 3PX -0.00192 0.01016 -0.02412 0.14634 0.00000 114 3PY 0.00314 0.00000 -0.00001 0.00000 0.07634 115 3PZ 0.00555 -0.01131 0.02314 0.00595 -0.00002 116 4XX 0.00071 -0.01762 0.00004 -0.02003 0.00000 117 4YY -0.00007 -0.01281 -0.01105 0.01679 0.00002 118 4ZZ -0.00079 -0.01807 0.00086 0.00643 -0.00002 119 4XY -0.00117 0.00000 0.00000 0.00000 0.02129 120 4XZ -0.00011 -0.00144 0.00315 -0.01660 0.00000 121 4YZ -0.00106 0.00000 0.00000 0.00000 -0.01823 122 16 C 1S 0.00223 -0.00280 0.00541 0.01126 -0.00124 123 2S -0.00491 0.00522 -0.01468 -0.02881 0.00307 124 2PX -0.01978 -0.00902 0.02253 0.02614 -0.04066 125 2PY -0.00005 0.00940 -0.02967 -0.01725 -0.01890 126 2PZ -0.02334 0.00238 -0.00501 -0.02084 0.03271 127 3S -0.02345 0.00618 -0.00902 -0.04398 -0.02062 128 3PX -0.01016 -0.00602 0.01121 0.01724 -0.03477 129 3PY 0.01763 0.00629 -0.01390 0.00110 -0.03133 130 3PZ -0.01189 0.00013 0.00468 -0.00866 0.02147 131 4XX -0.00146 -0.00032 0.00102 0.00420 0.00030 132 4YY 0.00033 0.00082 -0.00209 -0.00342 0.00262 133 4ZZ 0.00086 -0.00093 0.00192 0.00300 -0.00348 134 4XY 0.00068 0.00159 -0.00368 -0.00479 0.00902 135 4XZ -0.00275 0.00004 -0.00077 -0.00315 0.00029 136 4YZ 0.00084 -0.00151 0.00354 0.00422 -0.00626 137 17 C 1S -0.00294 -0.00280 0.00541 0.01126 0.00124 138 2S 0.00495 0.00522 -0.01468 -0.02881 -0.00308 139 2PX 0.01094 -0.00902 0.02253 0.02613 0.04069 140 2PY 0.00425 -0.00940 0.02968 0.01727 -0.01886 141 2PZ 0.01178 0.00237 -0.00499 -0.02082 -0.03272 142 3S 0.01209 0.00618 -0.00902 -0.04398 0.02060 143 3PX 0.01152 -0.00602 0.01121 0.01723 0.03479 144 3PY 0.01207 -0.00629 0.01390 -0.00108 -0.03130 145 3PZ 0.00808 0.00012 0.00468 -0.00866 -0.02149 146 4XX 0.00064 -0.00032 0.00102 0.00420 -0.00030 147 4YY -0.00062 0.00082 -0.00209 -0.00342 -0.00261 148 4ZZ -0.00006 -0.00093 0.00192 0.00299 0.00348 149 4XY 0.00121 -0.00159 0.00368 0.00479 0.00903 150 4XZ 0.00054 0.00004 -0.00077 -0.00315 -0.00029 151 4YZ 0.00115 0.00151 -0.00355 -0.00422 -0.00626 152 18 H 1S -0.00283 -0.06158 0.12817 0.05364 -0.00009 153 2S -0.01090 -0.01161 0.03518 0.05653 -0.00007 154 19 H 1S 0.01296 -0.00723 0.01939 0.02078 -0.02874 155 2S 0.03369 -0.00748 0.02080 0.03121 -0.03025 156 20 H 1S -0.00398 -0.00723 0.01939 0.02077 0.02875 157 2S -0.01734 -0.00748 0.02079 0.03119 0.03027 158 21 H 1S 0.00238 -0.06067 0.12620 -0.26216 0.00001 159 2S 0.00284 -0.01209 0.03469 -0.21217 0.00001 160 22 O 1S -0.00140 0.00261 -0.00063 -0.01590 0.02586 161 2S 0.00216 -0.00453 -0.00086 0.03858 -0.06151 162 2PX 0.02738 0.02558 -0.05159 -0.06549 0.13432 163 2PY 0.00405 -0.05671 0.12405 0.15299 -0.21690 164 2PZ 0.02758 -0.02104 0.04276 0.05103 -0.12552 165 3S 0.01448 0.02251 -0.05386 0.02857 -0.03423 166 3PX 0.02437 0.00745 -0.01693 -0.04138 0.05729 167 3PY 0.00419 -0.03381 0.07381 0.09150 -0.13531 168 3PZ 0.01998 -0.00562 0.01238 0.01374 -0.06085 169 4XX -0.00093 -0.00005 -0.00053 -0.00976 0.00190 170 4YY -0.00010 -0.00693 0.01271 0.01186 -0.01029 171 4ZZ -0.00031 0.00035 -0.00089 -0.00028 0.00132 172 4XY 0.00094 0.00330 -0.00620 0.00236 0.00329 173 4XZ -0.00061 0.00132 -0.00186 0.00193 0.00114 174 4YZ 0.00100 -0.00332 0.00623 0.00480 -0.00472 175 23 O 1S 0.00087 0.00261 -0.00063 -0.01590 -0.02587 176 2S -0.00203 -0.00453 -0.00086 0.03857 0.06154 177 2PX -0.00526 0.02557 -0.05157 -0.06546 -0.13435 178 2PY -0.00150 0.05673 -0.12409 -0.15301 -0.21711 179 2PZ -0.00528 -0.02100 0.04267 0.05091 0.12541 180 3S -0.00445 0.02251 -0.05386 0.02856 0.03424 181 3PX -0.00618 0.00745 -0.01692 -0.04136 -0.05730 182 3PY -0.00246 0.03382 -0.07382 -0.09150 -0.13542 183 3PZ -0.00475 -0.00560 0.01233 0.01367 0.06077 184 4XX 0.00059 -0.00005 -0.00053 -0.00976 -0.00190 185 4YY 0.00022 -0.00693 0.01272 0.01187 0.01030 186 4ZZ -0.00048 0.00036 -0.00089 -0.00029 -0.00133 187 4XY 0.00012 -0.00330 0.00620 -0.00236 0.00329 188 4XZ 0.00015 0.00131 -0.00186 0.00193 -0.00114 189 4YZ 0.00020 0.00331 -0.00622 -0.00479 -0.00471 111 112 113 114 115 111 2PZ 0.42970 112 3S 0.04943 0.24011 113 3PX 0.00509 -0.02220 0.06032 114 3PY -0.00002 -0.00001 0.00000 0.02914 115 3PZ 0.14561 0.02104 0.00047 -0.00001 0.06328 116 4XX -0.01312 0.00142 -0.00470 0.00000 -0.00098 117 4YY -0.01465 -0.01308 0.00614 0.00000 -0.00458 118 4ZZ 0.02472 0.00438 -0.00035 0.00000 0.00450 119 4XY 0.00000 0.00000 0.00000 0.00434 0.00000 120 4XZ 0.00819 0.00468 -0.00527 0.00000 0.00362 121 4YZ -0.00002 -0.00001 0.00000 -0.00323 0.00000 122 16 C 1S -0.00851 0.00876 0.00884 -0.00102 -0.00682 123 2S 0.02032 -0.00962 -0.01564 0.00328 0.01411 124 2PX -0.02480 0.04210 0.00582 -0.03890 -0.01846 125 2PY 0.01723 -0.04817 -0.01455 -0.00027 0.01564 126 2PZ 0.00549 -0.00160 -0.02157 0.02527 0.00149 127 3S 0.03754 0.00756 -0.02343 -0.00818 0.01146 128 3PX -0.01852 0.01702 -0.00030 -0.01616 -0.00868 129 3PY -0.00238 -0.02187 0.00127 -0.00246 0.00385 130 3PZ -0.00071 0.01467 -0.01087 0.00597 -0.00494 131 4XX -0.00233 -0.00034 -0.00021 0.00235 -0.00322 132 4YY 0.00273 -0.00151 -0.00139 -0.00091 0.00139 133 4ZZ -0.00312 0.00127 0.00313 -0.00144 0.00066 134 4XY 0.00487 -0.00332 -0.00287 0.00429 0.00142 135 4XZ 0.00271 0.00080 -0.00135 -0.00160 -0.00099 136 4YZ -0.00266 0.00459 0.00122 -0.00304 -0.00192 137 17 C 1S -0.00851 0.00876 0.00884 0.00102 -0.00683 138 2S 0.02032 -0.00962 -0.01564 -0.00329 0.01411 139 2PX -0.02476 0.04210 0.00581 0.03892 -0.01842 140 2PY -0.01724 0.04818 0.01456 -0.00023 -0.01565 141 2PZ 0.00547 -0.00156 -0.02156 -0.02527 0.00147 142 3S 0.03756 0.00756 -0.02344 0.00817 0.01147 143 3PX -0.01850 0.01702 -0.00031 0.01617 -0.00866 144 3PY 0.00236 0.02188 -0.00127 -0.00245 -0.00384 145 3PZ -0.00072 0.01469 -0.01087 -0.00596 -0.00495 146 4XX -0.00233 -0.00034 -0.00021 -0.00235 -0.00322 147 4YY 0.00272 -0.00151 -0.00138 0.00092 0.00139 148 4ZZ -0.00311 0.00126 0.00313 0.00143 0.00066 149 4XY -0.00487 0.00332 0.00287 0.00429 -0.00142 150 4XZ 0.00270 0.00081 -0.00135 0.00160 -0.00099 151 4YZ 0.00266 -0.00459 -0.00122 -0.00304 0.00192 152 18 H 1S 0.27249 0.11823 0.00186 -0.00003 0.08529 153 2S 0.22083 0.03948 0.00144 -0.00002 0.05039 154 19 H 1S -0.01797 0.02894 0.01522 -0.02202 -0.00651 155 2S -0.03161 0.02494 0.02171 -0.01994 -0.00842 156 20 H 1S -0.01796 0.02893 0.01522 0.02203 -0.00650 157 2S -0.03159 0.02492 0.02172 0.01994 -0.00841 158 21 H 1S -0.09478 0.10664 -0.08850 0.00000 -0.01260 159 2S -0.09300 0.02616 -0.05999 0.00000 -0.00541 160 22 O 1S 0.01294 0.02978 0.00351 0.00250 -0.00284 161 2S -0.03126 -0.07506 -0.00817 -0.00232 0.00610 162 2PX 0.05321 -0.03358 -0.00166 0.05724 0.05582 163 2PY -0.13229 0.09768 0.05590 -0.02403 -0.04954 164 2PZ -0.05184 0.01652 0.05037 -0.05840 0.03509 165 3S -0.02217 -0.13590 -0.01468 0.00493 0.01641 166 3PX 0.01460 -0.01000 0.00237 0.02694 0.03262 167 3PY -0.07915 0.05883 0.03282 -0.01234 -0.02878 168 3PZ -0.04182 -0.00444 0.02929 -0.03099 0.02437 169 4XX -0.00019 0.00107 -0.00301 0.00032 0.00068 170 4YY -0.01012 0.01017 0.00407 -0.00128 -0.00379 171 4ZZ 0.00821 0.00093 -0.00003 -0.00018 0.00155 172 4XY 0.00384 -0.00478 0.00168 0.00219 0.00267 173 4XZ -0.00303 -0.00074 0.00152 -0.00025 -0.00126 174 4YZ 0.00269 0.00449 0.00257 -0.00233 0.00294 175 23 O 1S 0.01293 0.02978 0.00351 -0.00249 -0.00285 176 2S -0.03122 -0.07506 -0.00817 0.00231 0.00610 177 2PX 0.05310 -0.03358 -0.00164 -0.05727 0.05576 178 2PY 0.13218 -0.09769 -0.05593 -0.02412 0.04950 179 2PZ -0.05167 0.01644 0.05034 0.05837 0.03515 180 3S -0.02216 -0.13591 -0.01467 -0.00495 0.01641 181 3PX 0.01454 -0.01000 0.00239 -0.02696 0.03260 182 3PY 0.07909 -0.05883 -0.03284 -0.01239 0.02876 183 3PZ -0.04172 -0.00448 0.02927 0.03096 0.02440 184 4XX -0.00019 0.00107 -0.00301 -0.00032 0.00068 185 4YY -0.01011 0.01017 0.00408 0.00128 -0.00379 186 4ZZ 0.00820 0.00093 -0.00004 0.00017 0.00155 187 4XY -0.00383 0.00478 -0.00168 0.00219 -0.00266 188 4XZ -0.00303 -0.00074 0.00152 0.00025 -0.00126 189 4YZ -0.00271 -0.00449 -0.00256 -0.00233 -0.00294 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00099 0.00328 118 4ZZ -0.00153 -0.00132 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00050 -0.00070 -0.00014 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00000 122 16 C 1S -0.00146 0.00204 -0.00085 0.00085 -0.00004 123 2S 0.00360 -0.00454 0.00142 -0.00200 -0.00017 124 2PX -0.00788 0.00922 -0.00420 0.00095 0.00308 125 2PY -0.00167 0.00476 -0.00198 -0.00090 -0.00001 126 2PZ 0.00539 -0.00653 0.00278 -0.00317 -0.00223 127 3S 0.00042 -0.00439 0.00314 -0.00073 0.00205 128 3PX -0.00289 0.00399 -0.00186 -0.00349 0.00017 129 3PY 0.00021 0.00207 -0.00166 -0.00248 -0.00032 130 3PZ 0.00131 -0.00334 0.00197 0.00092 -0.00070 131 4XX -0.00059 -0.00021 0.00099 0.00005 -0.00062 132 4YY -0.00008 0.00014 -0.00010 0.00051 0.00029 133 4ZZ 0.00052 0.00041 -0.00098 -0.00054 0.00015 134 4XY -0.00017 -0.00003 0.00033 0.00035 0.00024 135 4XZ -0.00070 0.00016 0.00039 0.00068 0.00037 136 4YZ -0.00026 -0.00007 0.00017 0.00001 -0.00021 137 17 C 1S -0.00145 0.00204 -0.00085 -0.00085 -0.00004 138 2S 0.00360 -0.00454 0.00142 0.00200 -0.00017 139 2PX -0.00788 0.00922 -0.00420 -0.00095 0.00308 140 2PY 0.00167 -0.00476 0.00198 -0.00091 0.00001 141 2PZ 0.00539 -0.00653 0.00278 0.00317 -0.00223 142 3S 0.00042 -0.00439 0.00313 0.00073 0.00205 143 3PX -0.00289 0.00399 -0.00186 0.00349 0.00017 144 3PY -0.00021 -0.00207 0.00166 -0.00248 0.00032 145 3PZ 0.00131 -0.00334 0.00197 -0.00092 -0.00070 146 4XX -0.00059 -0.00021 0.00099 -0.00005 -0.00062 147 4YY -0.00009 0.00014 -0.00010 -0.00051 0.00029 148 4ZZ 0.00052 0.00041 -0.00098 0.00054 0.00015 149 4XY 0.00017 0.00003 -0.00033 0.00035 -0.00024 150 4XZ -0.00070 0.00016 0.00039 -0.00068 0.00037 151 4YZ 0.00026 0.00007 -0.00017 0.00001 0.00021 152 18 H 1S -0.01171 -0.01246 0.02016 0.00000 0.00349 153 2S -0.01459 -0.00840 0.02148 0.00000 0.00098 154 19 H 1S -0.00053 0.00076 -0.00173 -0.00022 0.00060 155 2S 0.00085 0.00136 -0.00332 -0.00055 -0.00027 156 20 H 1S -0.00053 0.00076 -0.00173 0.00022 0.00060 157 2S 0.00085 0.00135 -0.00332 0.00055 -0.00027 158 21 H 1S 0.01827 -0.01177 -0.01030 0.00000 0.00962 159 2S 0.01930 -0.00675 -0.01396 0.00000 0.00801 160 22 O 1S 0.00214 -0.00586 0.00222 0.00402 0.00158 161 2S -0.00437 0.01417 -0.00427 -0.00963 -0.00403 162 2PX 0.02167 -0.01435 -0.00559 -0.00426 0.00204 163 2PY 0.00250 -0.00319 -0.00028 -0.02026 -0.01241 164 2PZ 0.00979 0.01412 -0.02538 -0.01737 0.00415 165 3S -0.00738 0.02247 -0.00805 -0.00838 -0.00221 166 3PX 0.01471 -0.00793 -0.00616 -0.00545 0.00156 167 3PY 0.00189 -0.00238 -0.00007 -0.01307 -0.00763 168 3PZ 0.00895 0.00884 -0.01829 -0.01079 0.00327 169 4XX 0.00085 -0.00061 -0.00030 -0.00006 0.00045 170 4YY 0.00011 -0.00027 0.00002 -0.00086 -0.00094 171 4ZZ -0.00047 -0.00041 0.00077 0.00036 0.00023 172 4XY 0.00074 -0.00054 -0.00002 -0.00039 -0.00021 173 4XZ 0.00003 0.00027 -0.00034 0.00016 -0.00001 174 4YZ 0.00005 0.00052 -0.00072 -0.00064 0.00023 175 23 O 1S 0.00214 -0.00587 0.00222 -0.00402 0.00158 176 2S -0.00437 0.01418 -0.00428 0.00963 -0.00403 177 2PX 0.02167 -0.01438 -0.00557 0.00427 0.00204 178 2PY -0.00250 0.00315 0.00032 -0.02028 0.01239 179 2PZ 0.00979 0.01411 -0.02536 0.01735 0.00417 180 3S -0.00738 0.02248 -0.00807 0.00838 -0.00220 181 3PX 0.01471 -0.00794 -0.00615 0.00546 0.00156 182 3PY -0.00190 0.00235 0.00009 -0.01308 0.00761 183 3PZ 0.00895 0.00884 -0.01827 0.01078 0.00328 184 4XX 0.00085 -0.00061 -0.00030 0.00006 0.00045 185 4YY 0.00011 -0.00027 0.00002 0.00087 -0.00094 186 4ZZ -0.00047 -0.00041 0.00077 -0.00036 0.00023 187 4XY -0.00074 0.00054 0.00002 -0.00039 0.00021 188 4XZ 0.00003 0.00027 -0.00034 -0.00016 -0.00001 189 4YZ -0.00005 -0.00052 0.00072 -0.00064 -0.00023 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S -0.00005 2.05292 123 2S -0.00003 -0.06289 0.33277 124 2PX -0.00284 -0.01238 0.01754 0.34117 125 2PY 0.00220 -0.00424 0.01233 -0.03572 0.42498 126 2PZ -0.00166 0.01362 -0.02547 0.01990 0.02821 127 3S 0.00096 -0.17953 0.27786 0.09325 -0.01088 128 3PX -0.00043 -0.02124 0.04159 0.15702 -0.03007 129 3PY 0.00270 -0.00798 0.00542 -0.04403 0.11394 130 3PZ -0.00220 -0.00011 -0.01561 0.07157 -0.01129 131 4XX 0.00094 -0.01258 -0.01104 -0.01124 -0.00836 132 4YY -0.00046 -0.01769 0.00064 0.00661 0.01082 133 4ZZ -0.00030 -0.01407 -0.00733 0.00190 -0.01043 134 4XY -0.00017 0.00104 -0.00202 -0.00502 -0.00152 135 4XZ 0.00005 0.00351 -0.00833 0.01124 0.00894 136 4YZ 0.00036 -0.00392 0.00805 0.01150 -0.00857 137 17 C 1S 0.00005 0.01906 -0.04081 -0.00924 -0.08070 138 2S 0.00002 -0.04081 0.07664 0.01776 0.16696 139 2PX 0.00285 -0.00925 0.01779 0.12909 -0.00684 140 2PY 0.00220 0.08071 -0.16697 0.00687 -0.31473 141 2PZ 0.00165 -0.00786 0.01254 0.09010 -0.03318 142 3S -0.00096 0.00600 0.02460 0.04092 0.14154 143 3PX 0.00044 -0.00183 0.00020 0.08110 -0.00498 144 3PY 0.00270 0.00012 -0.01855 0.01242 -0.09246 145 3PZ 0.00220 -0.00300 0.01271 0.05611 -0.03585 146 4XX -0.00094 0.00329 -0.00781 0.00201 -0.01367 147 4YY 0.00046 -0.00641 0.01141 -0.00100 0.00782 148 4ZZ 0.00030 0.00325 -0.00754 -0.00293 -0.00958 149 4XY -0.00017 0.00022 -0.00065 -0.01146 0.00390 150 4XZ -0.00005 -0.00109 0.00248 -0.00060 0.00379 151 4YZ 0.00036 -0.00102 0.00202 -0.00374 0.00002 152 18 H 1S -0.00001 -0.00289 0.00535 -0.00924 -0.00498 153 2S -0.00001 -0.00162 0.00091 -0.01376 0.00198 154 19 H 1S -0.00069 -0.06744 0.13366 0.07811 -0.17627 155 2S -0.00090 -0.01790 0.04138 0.03828 -0.14025 156 20 H 1S 0.00069 0.01630 -0.03525 -0.00839 -0.04328 157 2S 0.00090 0.01925 -0.03699 -0.01889 -0.06454 158 21 H 1S 0.00000 -0.00470 0.01249 -0.02114 -0.00568 159 2S 0.00000 -0.00407 0.01245 -0.04377 0.00609 160 22 O 1S -0.00385 0.00456 -0.00657 0.02956 0.00748 161 2S 0.00935 -0.00848 0.00976 -0.06723 -0.02762 162 2PX -0.01706 -0.05723 0.12526 -0.19763 -0.10877 163 2PY 0.01882 -0.02711 0.05491 -0.10399 -0.03238 164 2PZ -0.01099 0.03016 -0.05560 0.16613 0.05818 165 3S 0.00768 0.01614 -0.02382 -0.05824 0.03693 166 3PX -0.01063 -0.02631 0.06396 -0.11811 -0.05902 167 3PY 0.01209 -0.02049 0.04187 -0.07244 -0.02650 168 3PZ -0.00921 0.01368 -0.02387 0.07676 0.03420 169 4XX -0.00036 -0.00410 0.00657 0.00401 -0.00789 170 4YY 0.00088 -0.00145 0.00143 -0.00470 -0.00068 171 4ZZ -0.00007 -0.00049 -0.00032 -0.00067 -0.00442 172 4XY -0.00048 -0.00464 0.00919 -0.01026 0.00303 173 4XZ -0.00031 0.00463 -0.00754 0.00455 0.00332 174 4YZ -0.00042 0.00250 -0.00452 0.00984 -0.00318 175 23 O 1S 0.00384 -0.00129 0.00454 -0.00807 0.00180 176 2S -0.00933 0.00616 -0.01450 0.02110 -0.01648 177 2PX 0.01706 0.00824 -0.01879 -0.04391 -0.03805 178 2PY 0.01882 -0.02280 0.05430 -0.02894 0.05631 179 2PZ 0.01103 -0.00061 0.00310 -0.03383 0.04378 180 3S -0.00766 -0.00638 -0.00024 0.04437 0.02535 181 3PX 0.01062 0.00565 -0.01353 -0.03740 -0.02238 182 3PY 0.01209 -0.01371 0.03636 -0.02568 0.04025 183 3PZ 0.00923 0.00023 0.00016 -0.03650 0.03510 184 4XX 0.00036 0.00048 -0.00032 0.00183 -0.00342 185 4YY -0.00088 0.00140 -0.00221 0.00111 -0.00261 186 4ZZ 0.00007 0.00109 -0.00131 -0.00247 -0.00260 187 4XY -0.00048 0.00089 -0.00186 0.00229 -0.00561 188 4XZ 0.00031 0.00005 -0.00018 0.00060 -0.00110 189 4YZ -0.00043 -0.00074 0.00175 -0.00163 0.00373 126 127 128 129 130 126 2PZ 0.38257 127 3S -0.01276 0.31732 128 3PX 0.07679 0.06761 0.09925 129 3PY -0.02349 0.01009 -0.02678 0.05250 130 3PZ 0.17698 0.01527 0.05851 -0.02395 0.10079 131 4XX 0.01264 -0.00921 -0.00275 -0.00199 0.00430 132 4YY -0.00663 0.00103 0.00036 0.00113 -0.00160 133 4ZZ -0.00398 -0.00575 0.00050 -0.00154 -0.00197 134 4XY 0.01123 -0.00382 -0.00055 -0.00185 0.00405 135 4XZ -0.00314 -0.00261 0.00146 0.00078 0.00122 136 4YZ -0.00858 0.01208 0.00454 -0.00124 -0.00071 137 17 C 1S -0.00791 0.00599 -0.00182 -0.00012 -0.00301 138 2S 0.01263 0.02459 0.00019 0.01855 0.01272 139 2PX 0.09010 0.04094 0.08110 -0.01242 0.05611 140 2PY 0.03295 -0.14156 0.00498 -0.09247 0.03578 141 2PZ 0.13323 0.05994 0.05315 -0.01523 0.09231 142 3S 0.06001 -0.04582 0.01910 -0.00965 0.03186 143 3PX 0.05315 0.01910 0.04218 -0.01205 0.04337 144 3PY 0.01513 0.00964 0.01204 -0.01466 0.01644 145 3PZ 0.09230 0.03187 0.04338 -0.01647 0.05674 146 4XX 0.00098 -0.00488 0.00069 -0.00402 0.00242 147 4YY 0.00093 0.01060 0.00162 0.00310 -0.00113 148 4ZZ -0.00500 -0.00771 -0.00303 -0.00162 -0.00286 149 4XY -0.00385 -0.00661 -0.00625 0.00140 -0.00413 150 4XZ -0.00047 0.00298 0.00036 0.00216 -0.00161 151 4YZ -0.01406 0.00433 -0.00432 0.00326 -0.00708 152 18 H 1S 0.00846 0.01995 -0.00693 -0.00933 0.00674 153 2S 0.00896 0.01802 -0.01032 -0.00665 0.00670 154 19 H 1S -0.18059 0.13351 0.02567 -0.03564 -0.06277 155 2S -0.16177 0.04164 -0.00207 -0.02042 -0.06026 156 20 H 1S 0.00095 -0.06632 -0.00324 -0.02772 0.00000 157 2S 0.01497 -0.05823 -0.00223 -0.02804 0.00225 158 21 H 1S 0.01095 0.01149 -0.01122 -0.00270 0.00344 159 2S -0.00414 -0.00136 -0.02452 0.00761 -0.01213 160 22 O 1S -0.01988 0.03773 -0.00344 0.01121 0.01010 161 2S 0.04697 -0.09440 0.01231 -0.02297 -0.02345 162 2PX 0.17301 0.04540 -0.03580 -0.01929 0.03987 163 2PY 0.06319 0.07618 0.00337 0.05265 0.00722 164 2PZ -0.05812 -0.06977 0.07739 0.02172 -0.02658 165 3S 0.03635 -0.14982 0.01355 -0.01537 -0.03900 166 3PX 0.08387 0.01000 -0.02206 -0.00572 0.01124 167 3PY 0.04920 0.05568 0.00327 0.03275 0.00741 168 3PZ -0.04758 -0.04444 0.03506 0.01629 -0.02793 169 4XX 0.00716 0.00724 0.00372 -0.00308 0.00427 170 4YY 0.00339 0.00313 0.00003 0.00292 0.00117 171 4ZZ -0.00856 0.00193 -0.00278 -0.00059 -0.00304 172 4XY 0.00955 0.00533 -0.00165 0.00190 0.00202 173 4XZ 0.00248 -0.00496 0.00095 0.00050 0.00222 174 4YZ -0.00084 -0.00403 0.00479 -0.00125 0.00037 175 23 O 1S 0.00528 -0.02384 -0.00216 -0.00898 -0.00232 176 2S -0.00810 0.04848 0.00465 0.01491 0.00973 177 2PX -0.02783 -0.02669 -0.04463 -0.00746 -0.00523 178 2PY 0.00895 0.13061 0.01569 0.07114 -0.02543 179 2PZ -0.05355 -0.00363 -0.03687 0.03165 -0.04260 180 3S -0.04286 0.09186 0.01378 0.04136 -0.00881 181 3PX -0.03338 -0.01921 -0.03754 -0.00245 -0.01195 182 3PY 0.00697 0.08466 0.00730 0.04877 -0.01784 183 3PZ -0.05140 -0.00856 -0.03395 0.02528 -0.03891 184 4XX 0.00421 0.00008 0.00093 -0.00159 0.00276 185 4YY 0.00180 -0.00720 0.00001 -0.00370 0.00215 186 4ZZ -0.00101 -0.00216 -0.00108 -0.00114 -0.00116 187 4XY 0.00040 0.00025 0.00241 -0.00102 -0.00007 188 4XZ -0.00044 0.00010 0.00045 0.00055 -0.00065 189 4YZ 0.00010 0.00035 -0.00043 0.00043 0.00009 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00096 0.00119 133 4ZZ -0.00042 -0.00014 0.00147 134 4XY 0.00081 -0.00014 -0.00047 0.00154 135 4XZ -0.00014 0.00062 -0.00038 -0.00033 0.00159 136 4YZ -0.00048 0.00009 -0.00011 -0.00059 0.00003 137 17 C 1S 0.00329 -0.00641 0.00325 -0.00022 -0.00109 138 2S -0.00781 0.01141 -0.00754 0.00065 0.00248 139 2PX 0.00201 -0.00099 -0.00293 0.01146 -0.00059 140 2PY 0.01367 -0.00782 0.00958 0.00390 -0.00379 141 2PZ 0.00098 0.00091 -0.00498 0.00385 -0.00047 142 3S -0.00489 0.01061 -0.00772 0.00661 0.00299 143 3PX 0.00069 0.00162 -0.00302 0.00625 0.00036 144 3PY 0.00401 -0.00310 0.00162 0.00141 -0.00216 145 3PZ 0.00242 -0.00113 -0.00286 0.00413 -0.00161 146 4XX 0.00059 -0.00025 0.00017 -0.00019 0.00001 147 4YY -0.00025 -0.00004 -0.00032 0.00013 -0.00021 148 4ZZ 0.00017 -0.00032 0.00076 0.00001 -0.00019 149 4XY 0.00019 -0.00013 -0.00001 0.00023 -0.00044 150 4XZ 0.00001 -0.00021 -0.00019 0.00044 0.00001 151 4YZ -0.00058 0.00017 0.00013 -0.00050 0.00002 152 18 H 1S 0.00218 0.00015 -0.00331 0.00176 0.00214 153 2S 0.00550 0.00001 -0.00594 0.00293 0.00406 154 19 H 1S -0.00942 0.00044 0.00455 -0.00712 -0.00423 155 2S -0.00735 0.00035 0.00606 -0.00610 -0.00365 156 20 H 1S 0.00324 0.00006 0.00232 0.00237 -0.00088 157 2S 0.00471 -0.00317 0.00400 0.00047 -0.00150 158 21 H 1S -0.00349 0.00060 0.00141 -0.00014 -0.00067 159 2S -0.00589 0.00093 0.00389 -0.00059 -0.00223 160 22 O 1S -0.00436 0.00165 0.00024 -0.00515 0.00434 161 2S 0.01092 -0.00372 -0.00009 0.01186 -0.01007 162 2PX -0.00560 -0.00746 0.00923 0.00784 -0.02252 163 2PY 0.01356 -0.01638 0.00241 -0.01147 -0.01252 164 2PZ -0.03015 0.00675 0.02321 -0.01350 -0.00381 165 3S 0.00897 -0.00005 -0.00058 0.01639 -0.00818 166 3PX -0.00600 -0.00425 0.00816 0.00261 -0.01441 167 3PY 0.00914 -0.01092 0.00132 -0.00650 -0.00880 168 3PZ -0.02099 0.00439 0.01601 -0.00815 -0.00438 169 4XX -0.00034 -0.00010 0.00021 0.00022 -0.00032 170 4YY 0.00077 -0.00086 0.00009 -0.00087 -0.00061 171 4ZZ -0.00006 0.00013 -0.00010 -0.00010 0.00032 172 4XY -0.00025 -0.00031 0.00011 0.00019 -0.00098 173 4XZ -0.00021 0.00013 0.00025 -0.00023 0.00046 174 4YZ -0.00101 0.00016 0.00104 -0.00036 -0.00015 175 23 O 1S 0.00007 -0.00111 -0.00031 0.00022 -0.00016 176 2S 0.00015 0.00170 0.00077 -0.00028 0.00043 177 2PX -0.00250 0.00338 0.00249 -0.00686 -0.00002 178 2PY 0.00132 -0.00516 -0.00016 0.00421 -0.00110 179 2PZ -0.00205 -0.00175 0.00387 0.00376 -0.00223 180 3S -0.00295 0.00284 0.00111 -0.00040 0.00182 181 3PX -0.00159 0.00176 0.00200 -0.00463 0.00014 182 3PY 0.00135 -0.00394 -0.00012 0.00255 -0.00088 183 3PZ -0.00189 -0.00074 0.00315 0.00118 -0.00126 184 4XX -0.00004 0.00013 -0.00003 0.00036 -0.00005 185 4YY 0.00015 0.00004 0.00000 -0.00042 -0.00011 186 4ZZ 0.00026 -0.00013 0.00003 0.00010 0.00011 187 4XY 0.00037 -0.00042 0.00018 0.00035 -0.00009 188 4XZ 0.00004 -0.00025 0.00013 0.00002 -0.00009 189 4YZ -0.00011 0.00024 -0.00030 -0.00028 0.00013 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S 0.00101 2.05292 138 2S -0.00201 -0.06290 0.33277 139 2PX 0.00375 -0.01238 0.01754 0.34116 140 2PY 0.00001 0.00423 -0.01231 0.03570 0.42503 141 2PZ 0.01406 0.01362 -0.02547 0.01992 -0.02818 142 3S -0.00432 -0.17953 0.27788 0.09327 0.01090 143 3PX 0.00432 -0.02125 0.04160 0.15700 0.03005 144 3PY 0.00326 0.00797 -0.00540 0.04402 0.11396 145 3PZ 0.00708 -0.00009 -0.01562 0.07159 0.01125 146 4XX 0.00058 -0.01258 -0.01104 -0.01124 0.00835 147 4YY -0.00017 -0.01770 0.00065 0.00662 -0.01081 148 4ZZ -0.00013 -0.01407 -0.00734 0.00188 0.01043 149 4XY -0.00050 -0.00104 0.00202 0.00501 -0.00151 150 4XZ -0.00002 0.00350 -0.00833 0.01125 -0.00894 151 4YZ 0.00065 0.00392 -0.00805 -0.01150 -0.00859 152 18 H 1S 0.00066 -0.00289 0.00536 -0.00924 0.00498 153 2S 0.00034 -0.00162 0.00091 -0.01377 -0.00198 154 19 H 1S 0.01373 0.01630 -0.03525 -0.00840 0.04329 155 2S 0.01066 0.01924 -0.03698 -0.01891 0.06454 156 20 H 1S -0.00684 -0.06744 0.13366 0.07806 0.17638 157 2S -0.00678 -0.01789 0.04137 0.03822 0.14034 158 21 H 1S -0.00148 -0.00470 0.01248 -0.02114 0.00566 159 2S -0.00347 -0.00407 0.01245 -0.04377 -0.00610 160 22 O 1S 0.00352 -0.00129 0.00454 -0.00808 -0.00181 161 2S -0.00774 0.00616 -0.01450 0.02110 0.01649 162 2PX -0.01171 0.00824 -0.01878 -0.04392 0.03805 163 2PY 0.00869 0.02280 -0.05430 0.02895 0.05636 164 2PZ -0.00182 -0.00059 0.00307 -0.03381 -0.04372 165 3S -0.01328 -0.00637 -0.00024 0.04439 -0.02532 166 3PX -0.00720 0.00565 -0.01352 -0.03741 0.02238 167 3PY 0.00521 0.01371 -0.03636 0.02569 0.04028 168 3PZ -0.00276 0.00024 0.00014 -0.03648 -0.03506 169 4XX 0.00006 0.00048 -0.00032 0.00183 0.00342 170 4YY 0.00071 0.00139 -0.00221 0.00110 0.00260 171 4ZZ 0.00032 0.00109 -0.00131 -0.00247 0.00260 172 4XY -0.00048 -0.00089 0.00186 -0.00228 -0.00561 173 4XZ -0.00017 0.00004 -0.00018 0.00060 0.00110 174 4YZ 0.00006 0.00074 -0.00175 0.00163 0.00373 175 23 O 1S -0.00026 0.00456 -0.00657 0.02956 -0.00746 176 2S 0.00053 -0.00848 0.00976 -0.06723 0.02758 177 2PX 0.00517 -0.05723 0.12526 -0.19763 0.10864 178 2PY -0.00299 0.02708 -0.05486 0.10386 -0.03227 179 2PZ -0.00259 0.03018 -0.05565 0.16623 -0.05815 180 3S 0.00035 0.01613 -0.02381 -0.05826 -0.03696 181 3PX 0.00255 -0.02631 0.06396 -0.11812 0.05896 182 3PY -0.00214 0.02048 -0.04185 0.07238 -0.02643 183 3PZ -0.00245 0.01370 -0.02391 0.07684 -0.03418 184 4XX 0.00015 -0.00410 0.00658 0.00401 0.00789 185 4YY 0.00028 -0.00145 0.00143 -0.00469 0.00068 186 4ZZ -0.00038 -0.00050 -0.00031 -0.00069 0.00443 187 4XY -0.00021 0.00463 -0.00918 0.01025 0.00305 188 4XZ 0.00022 0.00463 -0.00755 0.00455 -0.00331 189 4YZ -0.00003 -0.00250 0.00452 -0.00984 -0.00319 141 142 143 144 145 141 2PZ 0.38253 142 3S -0.01277 0.31736 143 3PX 0.07678 0.06762 0.09924 144 3PY 0.02347 -0.01007 0.02677 0.05250 145 3PZ 0.17697 0.01526 0.05850 0.02393 0.10079 146 4XX 0.01265 -0.00921 -0.00275 0.00199 0.00431 147 4YY -0.00664 0.00105 0.00037 -0.00113 -0.00160 148 4ZZ -0.00397 -0.00576 0.00050 0.00154 -0.00197 149 4XY -0.01122 0.00381 0.00055 -0.00185 -0.00405 150 4XZ -0.00315 -0.00260 0.00146 -0.00078 0.00122 151 4YZ 0.00857 -0.01207 -0.00454 -0.00124 0.00070 152 18 H 1S 0.00847 0.01995 -0.00694 0.00933 0.00675 153 2S 0.00895 0.01802 -0.01035 0.00664 0.00671 154 19 H 1S 0.00097 -0.06632 -0.00323 0.02773 0.00000 155 2S 0.01499 -0.05822 -0.00223 0.02804 0.00224 156 20 H 1S -0.18050 0.13352 0.02567 0.03569 -0.06276 157 2S -0.16171 0.04162 -0.00207 0.02044 -0.06026 158 21 H 1S 0.01095 0.01148 -0.01121 0.00269 0.00343 159 2S -0.00415 -0.00136 -0.02450 -0.00762 -0.01214 160 22 O 1S 0.00528 -0.02385 -0.00216 0.00898 -0.00232 161 2S -0.00809 0.04848 0.00466 -0.01491 0.00973 162 2PX -0.02781 -0.02670 -0.04461 0.00745 -0.00525 163 2PY -0.00888 -0.13063 -0.01568 0.07116 0.02549 164 2PZ -0.05359 -0.00371 -0.03686 -0.03159 -0.04263 165 3S -0.04286 0.09187 0.01380 -0.04135 -0.00882 166 3PX -0.03336 -0.01921 -0.03753 0.00244 -0.01196 167 3PY -0.00692 -0.08467 -0.00729 0.04878 0.01789 168 3PZ -0.05143 -0.00862 -0.03394 -0.02523 -0.03893 169 4XX 0.00421 0.00007 0.00093 0.00159 0.00276 170 4YY 0.00180 -0.00720 0.00001 0.00370 0.00215 171 4ZZ -0.00101 -0.00216 -0.00108 0.00114 -0.00116 172 4XY -0.00040 -0.00026 -0.00241 -0.00102 0.00007 173 4XZ -0.00044 0.00010 0.00045 -0.00055 -0.00065 174 4YZ -0.00009 -0.00036 0.00043 0.00044 -0.00009 175 23 O 1S -0.01989 0.03773 -0.00344 -0.01121 0.01010 176 2S 0.04699 -0.09440 0.01231 0.02298 -0.02344 177 2PX 0.17310 0.04538 -0.03575 0.01924 0.03987 178 2PY -0.06315 -0.07611 -0.00344 0.05267 -0.00715 179 2PZ -0.05821 -0.06981 0.07744 -0.02166 -0.02659 180 3S 0.03631 -0.14983 0.01354 0.01538 -0.03901 181 3PX 0.08392 0.00998 -0.02202 0.00570 0.01123 182 3PY -0.04918 -0.05564 -0.00331 0.03276 -0.00736 183 3PZ -0.04764 -0.04447 0.03510 -0.01625 -0.02793 184 4XX 0.00716 0.00724 0.00372 0.00308 0.00427 185 4YY 0.00339 0.00313 0.00004 -0.00292 0.00117 186 4ZZ -0.00856 0.00194 -0.00278 0.00059 -0.00304 187 4XY -0.00954 -0.00533 0.00164 0.00190 -0.00202 188 4XZ 0.00247 -0.00496 0.00095 -0.00050 0.00222 189 4YZ 0.00085 0.00404 -0.00479 -0.00125 -0.00036 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00096 0.00119 148 4ZZ -0.00042 -0.00014 0.00147 149 4XY -0.00081 0.00014 0.00047 0.00154 150 4XZ -0.00014 0.00063 -0.00038 0.00033 0.00159 151 4YZ 0.00048 -0.00009 0.00011 -0.00059 -0.00003 152 18 H 1S 0.00218 0.00015 -0.00331 -0.00176 0.00214 153 2S 0.00550 0.00001 -0.00594 -0.00294 0.00406 154 19 H 1S 0.00324 0.00005 0.00233 -0.00237 -0.00088 155 2S 0.00471 -0.00317 0.00400 -0.00047 -0.00150 156 20 H 1S -0.00942 0.00045 0.00454 0.00712 -0.00422 157 2S -0.00736 0.00036 0.00606 0.00609 -0.00365 158 21 H 1S -0.00350 0.00060 0.00141 0.00014 -0.00067 159 2S -0.00589 0.00093 0.00390 0.00059 -0.00223 160 22 O 1S 0.00007 -0.00111 -0.00031 -0.00022 -0.00016 161 2S 0.00015 0.00170 0.00077 0.00028 0.00043 162 2PX -0.00250 0.00339 0.00249 0.00686 -0.00001 163 2PY -0.00132 0.00516 0.00015 0.00421 0.00111 164 2PZ -0.00205 -0.00175 0.00387 -0.00376 -0.00223 165 3S -0.00294 0.00285 0.00111 0.00040 0.00183 166 3PX -0.00159 0.00176 0.00200 0.00463 0.00014 167 3PY -0.00135 0.00394 0.00012 0.00255 0.00088 168 3PZ -0.00189 -0.00074 0.00316 -0.00118 -0.00126 169 4XX -0.00004 0.00013 -0.00003 -0.00036 -0.00005 170 4YY 0.00015 0.00004 0.00000 0.00042 -0.00011 171 4ZZ 0.00026 -0.00013 0.00003 -0.00010 0.00011 172 4XY -0.00037 0.00043 -0.00018 0.00034 0.00009 173 4XZ 0.00004 -0.00025 0.00013 -0.00002 -0.00009 174 4YZ 0.00011 -0.00024 0.00030 -0.00028 -0.00013 175 23 O 1S -0.00436 0.00165 0.00024 0.00515 0.00435 176 2S 0.01092 -0.00373 -0.00008 -0.01185 -0.01008 177 2PX -0.00561 -0.00748 0.00925 -0.00782 -0.02253 178 2PY -0.01353 0.01637 -0.00241 -0.01149 0.01251 179 2PZ -0.03016 0.00676 0.02321 0.01349 -0.00379 180 3S 0.00897 -0.00007 -0.00056 -0.01638 -0.00820 181 3PX -0.00600 -0.00426 0.00817 -0.00260 -0.01441 182 3PY -0.00913 0.01091 -0.00133 -0.00651 0.00879 183 3PZ -0.02100 0.00439 0.01601 0.00814 -0.00436 184 4XX -0.00034 -0.00010 0.00021 -0.00022 -0.00032 185 4YY 0.00077 -0.00086 0.00009 0.00087 -0.00061 186 4ZZ -0.00006 0.00013 -0.00010 0.00010 0.00032 187 4XY 0.00025 0.00031 -0.00011 0.00019 0.00098 188 4XZ -0.00021 0.00013 0.00025 0.00023 0.00046 189 4YZ 0.00101 -0.00016 -0.00104 -0.00036 0.00015 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S -0.00066 0.22308 153 2S -0.00034 0.17402 0.17390 154 19 H 1S 0.00684 -0.00698 -0.01670 0.21633 155 2S 0.00678 -0.01628 -0.02750 0.15744 0.13905 156 20 H 1S -0.01374 -0.00698 -0.01670 -0.00956 -0.00981 157 2S -0.01066 -0.01629 -0.02749 -0.00983 -0.01312 158 21 H 1S 0.00148 -0.04515 -0.08008 -0.00065 0.00023 159 2S 0.00346 -0.08157 -0.10413 -0.00189 0.00472 160 22 O 1S 0.00026 0.00882 0.00380 0.01381 0.01476 161 2S -0.00053 -0.02026 -0.00804 -0.02885 -0.02983 162 2PX -0.00517 -0.01764 -0.05782 -0.01243 -0.01399 163 2PY -0.00299 -0.01424 -0.03367 0.01630 0.02130 164 2PZ 0.00258 -0.07324 -0.14385 0.04484 0.07871 165 3S -0.00035 -0.04230 -0.01943 -0.06875 -0.05968 166 3PX -0.00255 -0.02175 -0.05369 -0.00102 0.00488 167 3PY -0.00213 -0.00876 -0.02164 0.00948 0.01040 168 3PZ 0.00244 -0.06277 -0.10769 0.03316 0.05537 169 4XX -0.00015 -0.00169 -0.00269 0.00318 0.00069 170 4YY -0.00028 0.00010 -0.00215 0.00071 0.00184 171 4ZZ 0.00038 0.00543 0.00590 0.00465 0.00372 172 4XY -0.00021 -0.00048 -0.00123 -0.00297 -0.00316 173 4XZ -0.00022 -0.00271 -0.00231 -0.00407 -0.00183 174 4YZ -0.00003 0.00172 -0.00268 0.00290 0.00411 175 23 O 1S -0.00352 0.00882 0.00380 -0.00265 -0.00168 176 2S 0.00774 -0.02026 -0.00804 0.00783 0.00593 177 2PX 0.01170 -0.01764 -0.05781 0.02604 0.04530 178 2PY 0.00870 0.01429 0.03376 -0.02163 -0.04583 179 2PZ 0.00181 -0.07323 -0.14381 -0.00719 -0.00171 180 3S 0.01328 -0.04231 -0.01944 0.01278 0.00236 181 3PX 0.00718 -0.02176 -0.05369 0.01794 0.02954 182 3PY 0.00522 0.00880 0.02172 -0.01683 -0.03206 183 3PZ 0.00275 -0.06277 -0.10766 -0.00377 0.00111 184 4XX -0.00006 -0.00169 -0.00269 -0.00001 0.00043 185 4YY -0.00071 0.00011 -0.00215 0.00070 0.00214 186 4ZZ -0.00031 0.00543 0.00591 -0.00050 -0.00118 187 4XY -0.00048 0.00048 0.00124 0.00081 -0.00029 188 4XZ 0.00017 -0.00271 -0.00230 0.00096 0.00121 189 4YZ 0.00006 -0.00172 0.00267 -0.00078 -0.00077 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.15743 0.13906 158 21 H 1S -0.00065 0.00024 0.22324 159 2S -0.00188 0.00474 0.17382 0.16799 160 22 O 1S -0.00265 -0.00168 0.01031 0.00523 2.07617 161 2S 0.00783 0.00593 -0.02485 -0.01381 -0.17852 162 2PX 0.02604 0.04528 0.06007 0.10764 0.01194 163 2PY 0.02163 0.04583 -0.01623 -0.03912 0.03980 164 2PZ -0.00717 -0.00170 0.03282 0.08455 -0.00481 165 3S 0.01278 0.00235 -0.04234 -0.01282 -0.25025 166 3PX 0.01794 0.02952 0.04933 0.07992 0.00831 167 3PY 0.01683 0.03206 -0.00921 -0.02319 0.02498 168 3PZ -0.00376 0.00112 0.03362 0.07525 -0.00411 169 4XX -0.00001 0.00043 0.00642 0.00592 -0.01542 170 4YY 0.00069 0.00214 -0.00047 -0.00329 -0.01261 171 4ZZ -0.00050 -0.00117 -0.00220 -0.00256 -0.01308 172 4XY -0.00081 0.00029 -0.00197 0.00153 0.00149 173 4XZ 0.00096 0.00121 -0.00099 -0.00005 0.00386 174 4YZ 0.00078 0.00077 0.00007 0.00097 -0.00138 175 23 O 1S 0.01381 0.01476 0.01030 0.00523 0.00097 176 2S -0.02885 -0.02983 -0.02485 -0.01381 -0.00182 177 2PX -0.01242 -0.01397 0.06007 0.10764 0.00678 178 2PY -0.01633 -0.02135 0.01622 0.03907 -0.01024 179 2PZ 0.04484 0.07870 0.03284 0.08458 -0.00701 180 3S -0.06873 -0.05966 -0.04233 -0.01280 -0.01230 181 3PX -0.00101 0.00490 0.04934 0.07993 0.00894 182 3PY -0.00950 -0.01044 0.00919 0.02315 -0.00419 183 3PZ 0.03316 0.05537 0.03363 0.07527 -0.00791 184 4XX 0.00318 0.00069 0.00641 0.00592 0.00029 185 4YY 0.00071 0.00184 -0.00047 -0.00329 0.00035 186 4ZZ 0.00465 0.00372 -0.00220 -0.00256 -0.00011 187 4XY 0.00297 0.00316 0.00197 -0.00153 -0.00085 188 4XZ -0.00406 -0.00183 -0.00098 -0.00005 -0.00016 189 4YZ -0.00290 -0.00411 -0.00007 -0.00097 0.00062 161 162 163 164 165 161 2S 0.50326 162 2PX -0.02522 0.62835 163 2PY -0.07417 0.02414 0.65654 164 2PZ 0.00406 0.14125 -0.03807 0.73530 165 3S 0.60138 -0.05333 -0.21837 0.05346 0.77281 166 3PX -0.01710 0.38922 0.03301 0.16000 -0.03274 167 3PY -0.04692 0.03292 0.42301 -0.03399 -0.13845 168 3PZ 0.00394 0.14648 -0.04282 0.48988 0.04000 169 4XX -0.00223 0.01332 -0.00386 0.00315 -0.00367 170 4YY -0.00825 -0.00183 0.04034 -0.00213 -0.01809 171 4ZZ -0.00726 -0.00440 -0.00475 -0.00747 -0.00847 172 4XY -0.00330 0.02684 0.00749 0.00425 -0.00511 173 4XZ -0.00826 -0.00221 -0.00148 0.00754 -0.00798 174 4YZ 0.00283 0.00383 -0.00269 0.02912 0.00456 175 23 O 1S -0.00182 0.00678 0.01024 -0.00701 -0.01230 176 2S 0.00426 -0.01313 -0.02663 0.01228 0.02538 177 2PX -0.01313 -0.01233 -0.00273 0.00606 -0.05121 178 2PY 0.02662 0.00271 0.13340 -0.00474 0.05482 179 2PZ 0.01231 0.00607 0.00483 0.00049 0.05300 180 3S 0.02537 -0.05116 -0.05486 0.05300 0.07892 181 3PX -0.01958 -0.00796 -0.00175 -0.00422 -0.04292 182 3PY 0.01140 0.00444 0.10354 -0.00862 0.02626 183 3PZ 0.01508 0.00037 0.00119 0.01009 0.04405 184 4XX -0.00037 0.00263 -0.00298 -0.00165 -0.00096 185 4YY -0.00113 -0.00076 0.00222 0.00044 -0.00484 186 4ZZ 0.00041 0.00104 -0.00167 -0.00342 0.00053 187 4XY 0.00205 0.00013 0.00306 -0.00019 0.00296 188 4XZ 0.00058 -0.00079 0.00312 0.00099 0.00047 189 4YZ -0.00139 0.00009 -0.00157 -0.00051 -0.00225 166 167 168 169 170 166 3PX 0.25204 167 3PY 0.03028 0.27436 168 3PZ 0.13866 -0.03242 0.33508 169 4XX 0.00774 -0.00194 0.00293 0.00095 170 4YY 0.00009 0.02560 -0.00291 -0.00023 0.00288 171 4ZZ -0.00338 -0.00311 -0.00489 0.00003 -0.00016 172 4XY 0.01636 0.00556 0.00483 0.00039 0.00028 173 4XZ -0.00073 -0.00127 0.00455 -0.00008 0.00001 174 4YZ 0.00498 -0.00210 0.01868 0.00016 -0.00011 175 23 O 1S 0.00894 0.00420 -0.00791 0.00029 0.00035 176 2S -0.01958 -0.01141 0.01507 -0.00037 -0.00113 177 2PX -0.00797 -0.00446 0.00037 0.00264 -0.00076 178 2PY 0.00174 0.10353 -0.00113 0.00298 -0.00222 179 2PZ -0.00423 0.00868 0.01011 -0.00164 0.00044 180 3S -0.04289 -0.02629 0.04406 -0.00096 -0.00485 181 3PX -0.00551 -0.00285 -0.00259 0.00128 -0.00003 182 3PY 0.00284 0.07783 -0.00405 0.00161 -0.00026 183 3PZ -0.00260 0.00409 0.01502 -0.00106 -0.00040 184 4XX 0.00128 -0.00161 -0.00106 0.00042 -0.00027 185 4YY -0.00004 0.00026 -0.00040 -0.00027 0.00083 186 4ZZ 0.00051 -0.00097 -0.00229 -0.00003 -0.00026 187 4XY 0.00043 0.00232 0.00000 0.00005 0.00012 188 4XZ -0.00025 0.00190 0.00056 -0.00003 0.00015 189 4YZ 0.00057 -0.00135 -0.00007 0.00000 -0.00012 171 172 173 174 175 171 4ZZ 0.00071 172 4XY -0.00027 0.00152 173 4XZ -0.00008 -0.00008 0.00048 174 4YZ -0.00022 -0.00006 0.00026 0.00141 175 23 O 1S -0.00011 0.00085 -0.00016 -0.00062 2.07617 176 2S 0.00041 -0.00205 0.00058 0.00139 -0.17852 177 2PX 0.00104 -0.00013 -0.00079 -0.00010 0.01194 178 2PY 0.00167 0.00306 -0.00312 -0.00158 -0.03980 179 2PZ -0.00342 0.00019 0.00099 0.00051 -0.00484 180 3S 0.00054 -0.00296 0.00047 0.00225 -0.25025 181 3PX 0.00051 -0.00043 -0.00025 -0.00057 0.00831 182 3PY 0.00097 0.00232 -0.00190 -0.00135 -0.02498 183 3PZ -0.00228 0.00000 0.00055 0.00007 -0.00413 184 4XX -0.00003 -0.00005 -0.00003 0.00000 -0.01542 185 4YY -0.00026 -0.00012 0.00015 0.00012 -0.01261 186 4ZZ 0.00024 0.00001 -0.00007 -0.00006 -0.01308 187 4XY -0.00001 -0.00026 -0.00003 0.00013 -0.00149 188 4XZ -0.00007 0.00003 0.00003 0.00002 0.00386 189 4YZ 0.00006 0.00013 -0.00002 -0.00028 0.00138 176 177 178 179 180 176 2S 0.50326 177 2PX -0.02523 0.62837 178 2PY 0.07417 -0.02425 0.65648 179 2PZ 0.00412 0.14123 0.03803 0.73533 180 3S 0.60139 -0.05331 0.21832 0.05364 0.77284 181 3PX -0.01711 0.38925 -0.03313 0.15998 -0.03272 182 3PY 0.04691 -0.03302 0.42295 0.03396 0.13841 183 3PZ 0.00397 0.14644 0.04279 0.48990 0.04011 184 4XX -0.00223 0.01332 0.00386 0.00315 -0.00368 185 4YY -0.00825 -0.00183 -0.04033 -0.00212 -0.01808 186 4ZZ -0.00726 -0.00441 0.00475 -0.00750 -0.00847 187 4XY 0.00330 -0.02684 0.00749 -0.00425 0.00512 188 4XZ -0.00825 -0.00222 0.00148 0.00754 -0.00798 189 4YZ -0.00283 -0.00383 -0.00271 -0.02911 -0.00457 181 182 183 184 185 181 3PX 0.25208 182 3PY -0.03039 0.27431 183 3PZ 0.13863 0.03240 0.33509 184 4XX 0.00774 0.00194 0.00294 0.00095 185 4YY 0.00009 -0.02560 -0.00291 -0.00023 0.00288 186 4ZZ -0.00339 0.00311 -0.00492 0.00003 -0.00016 187 4XY -0.01636 0.00556 -0.00483 -0.00039 -0.00028 188 4XZ -0.00075 0.00127 0.00455 -0.00008 0.00001 189 4YZ -0.00498 -0.00211 -0.01868 -0.00016 0.00011 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00027 0.00152 188 4XZ -0.00008 0.00008 0.00049 189 4YZ 0.00022 -0.00006 -0.00026 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.01349 0.32502 3 2PX 0.00000 0.00000 0.36342 4 2PY 0.00000 0.00000 0.00000 0.41333 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39762 6 3S -0.02978 0.19850 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12722 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07744 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07064 10 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 17 2S -0.00047 0.00944 0.00000 0.03986 0.00000 18 2PX 0.00000 0.00000 0.01700 0.00000 0.00000 19 2PY -0.00258 0.03986 0.00000 0.09659 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 21 3S -0.00031 0.01123 0.00000 0.03185 0.00000 22 3PX 0.00000 0.00000 0.02855 0.00000 0.00000 23 3PY -0.00164 0.02304 0.00000 0.01794 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01310 25 4XX 0.00000 -0.00038 0.00000 -0.00085 0.00000 26 4YY -0.00025 0.00350 0.00000 0.00213 0.00000 27 4ZZ 0.00000 -0.00051 0.00000 -0.00132 0.00000 28 4XY 0.00000 0.00000 0.00210 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00003 -0.00031 -0.00004 33 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 34 2PY 0.00000 -0.00025 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 36 3S 0.00005 -0.00118 -0.00027 -0.00173 -0.00161 37 3PX 0.00001 -0.00012 -0.00092 -0.00048 -0.00027 38 3PY 0.00006 -0.00137 -0.00029 0.00050 -0.00025 39 3PZ 0.00006 -0.00129 -0.00060 -0.00215 -0.00015 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 46 4 C 1S 0.00000 -0.00058 -0.00017 -0.00061 -0.00214 47 2S -0.00054 0.01165 0.00256 0.00938 0.03103 48 2PX -0.00019 0.00306 0.00940 0.00141 0.01353 49 2PY -0.00063 0.00912 0.00032 -0.00045 0.02418 50 2PZ -0.00203 0.03058 0.01713 0.02538 0.03245 51 3S -0.00062 0.01317 0.00072 0.00611 0.03379 52 3PX -0.00001 0.00051 0.02020 0.00050 0.00595 53 3PY -0.00059 0.00697 -0.00091 -0.00052 0.01046 54 3PZ -0.00147 0.01743 0.00900 0.01136 0.00298 55 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00082 56 4YY 0.00002 -0.00043 -0.00002 -0.00022 -0.00034 57 4ZZ -0.00013 0.00173 0.00080 0.00178 -0.00096 58 4XY -0.00001 0.00016 0.00019 0.00000 0.00046 59 4XZ -0.00004 0.00036 0.00088 0.00026 0.00041 60 4YZ -0.00012 0.00130 0.00045 -0.00003 0.00165 61 5 H 1S -0.00202 0.03148 0.01815 0.02479 0.05554 62 2S -0.00127 0.01258 0.01205 0.01572 0.03692 63 6 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 64 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00191 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00013 0.00000 0.00051 0.00003 67 8 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 68 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 71 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 72 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 73 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 74 3S 0.00002 -0.00041 -0.00039 -0.00030 -0.00020 75 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 76 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 77 3PZ 0.00001 -0.00018 -0.00020 -0.00030 0.00004 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 90 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 93 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 94 3PX 0.00006 -0.00109 0.00015 0.00003 -0.00344 95 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 96 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00189 97 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00022 0.00002 0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 113 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 124 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 127 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 128 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 129 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 130 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 142 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 143 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 144 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 145 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 166 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 167 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 168 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 182 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 183 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24264 7 3PX 0.00000 0.15162 8 3PY 0.00000 0.00000 0.05598 9 3PZ 0.00000 0.00000 0.00000 0.06052 10 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00036 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00164 0.00000 0.00000 17 2S 0.01124 0.00000 0.02304 0.00000 -0.00038 18 2PX 0.00000 0.02856 0.00000 0.00000 0.00000 19 2PY 0.03185 0.00000 0.01794 0.00000 -0.00085 20 2PZ 0.00000 0.00000 0.00000 0.01310 0.00000 21 3S -0.00469 0.00000 0.01201 0.00000 -0.00089 22 3PX 0.00000 0.05006 0.00000 0.00000 0.00000 23 3PY 0.01201 0.00000 0.00204 0.00000 -0.00071 24 3PZ 0.00000 0.00000 0.00000 0.01632 0.00000 25 4XX -0.00089 0.00000 -0.00071 0.00000 0.00002 26 4YY 0.00372 0.00000 0.00108 0.00000 -0.00006 27 4ZZ -0.00191 0.00000 -0.00198 0.00000 0.00001 28 4XY 0.00000 0.00132 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 31 3 C 1S -0.00003 0.00000 0.00009 -0.00010 0.00000 32 2S -0.00089 -0.00018 -0.00205 0.00057 0.00000 33 2PX 0.00005 -0.00114 -0.00027 -0.00015 0.00000 34 2PY -0.00508 0.00001 -0.00537 0.00032 0.00000 35 2PZ 0.00134 0.00000 0.00097 0.00043 0.00000 36 3S -0.00103 0.00001 -0.00372 -0.00096 0.00003 37 3PX -0.00068 -0.00431 -0.00149 -0.00069 0.00002 38 3PY -0.00698 -0.00010 -0.00236 0.00047 0.00000 39 3PZ 0.00340 -0.00091 0.00226 -0.00075 -0.00002 40 4XX -0.00009 -0.00001 -0.00019 -0.00003 0.00000 41 4YY 0.00043 -0.00002 0.00069 0.00000 0.00000 42 4ZZ -0.00010 0.00007 -0.00016 -0.00004 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00014 0.00001 0.00018 0.00002 0.00000 46 4 C 1S 0.00077 0.00021 -0.00044 -0.00036 0.00001 47 2S 0.00450 -0.00032 0.00422 0.01359 -0.00032 48 2PX 0.00095 0.01835 0.00039 0.00487 0.00005 49 2PY 0.01001 -0.00099 0.00110 0.00776 -0.00016 50 2PZ 0.01355 0.00730 0.01386 0.00066 -0.00054 51 3S -0.01643 -0.00311 0.00209 0.01382 -0.00084 52 3PX 0.00010 0.03463 -0.00070 0.00467 -0.00020 53 3PY 0.00379 -0.00164 0.00153 0.00396 -0.00029 54 3PZ 0.00294 0.00640 0.01037 0.00040 0.00007 55 4XX -0.00034 -0.00035 -0.00047 0.00005 0.00001 56 4YY -0.00140 -0.00001 -0.00040 -0.00031 0.00000 57 4ZZ 0.00251 0.00079 0.00099 -0.00082 -0.00002 58 4XY 0.00005 0.00019 -0.00001 0.00007 0.00000 59 4XZ 0.00010 0.00087 0.00000 0.00004 0.00000 60 4YZ 0.00034 0.00004 0.00000 0.00004 -0.00004 61 5 H 1S 0.04384 0.00880 0.01008 0.02194 -0.00032 62 2S 0.03818 0.00852 0.00799 0.01782 0.00038 63 6 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 64 2S -0.01671 -0.00040 -0.01357 0.00063 0.00011 65 7 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 66 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 67 8 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 68 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 69 9 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 70 2S -0.00039 -0.00043 -0.00016 -0.00005 0.00000 71 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 72 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 73 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 74 3S -0.00439 -0.00237 -0.00184 -0.00024 0.00003 75 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 76 3PY -0.00133 0.00213 -0.00002 -0.00241 0.00000 77 3PZ -0.00200 -0.00093 -0.00161 0.00010 0.00001 78 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 79 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 80 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 81 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 82 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 83 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 84 10 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 85 2S 0.00028 0.00003 0.00029 0.00014 0.00000 86 11 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 87 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 88 12 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 89 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 90 2PX 0.00035 0.00045 -0.00005 0.00015 0.00000 91 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 92 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 93 3S 0.00222 -0.00921 -0.00016 0.00283 0.00008 94 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 95 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 96 3PZ -0.00185 -0.00171 -0.00019 -0.00103 0.00019 97 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 98 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 99 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 100 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 101 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 102 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 104 2S -0.00131 -0.00289 0.00000 -0.00055 -0.00001 105 14 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 106 2S 0.00094 0.00158 0.00035 0.00037 0.00000 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 109 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 111 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 112 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 113 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 114 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 115 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 116 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 123 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 124 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 125 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 126 2PZ -0.00006 -0.00082 0.00000 -0.00146 0.00000 127 3S 0.00091 -0.00256 0.00000 -0.00279 -0.00001 128 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 129 3PY 0.00000 0.00000 -0.00011 -0.00001 0.00000 130 3PZ 0.00017 -0.00388 0.00000 -0.00336 -0.00008 131 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 132 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 133 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 138 2S -0.00001 -0.00032 -0.00004 -0.00034 0.00000 139 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 140 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 141 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 142 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 143 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 144 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 145 3PZ -0.00139 -0.00578 -0.00167 -0.00531 0.00001 146 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 147 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 148 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 152 18 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 153 2S -0.00179 0.00120 -0.00005 -0.00002 0.00001 154 19 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 155 2S 0.00036 -0.00054 0.00033 0.00004 0.00000 156 20 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 157 2S 0.00020 0.00026 0.00032 0.00051 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00004 0.00032 0.00001 0.00008 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 161 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 162 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 163 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 164 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 165 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 166 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 167 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 168 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 169 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 171 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 174 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 177 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 178 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 179 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 180 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 181 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 182 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 183 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 184 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00017 0.00107 13 4XY 0.00000 0.00000 0.00080 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 2 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 17 2S 0.00350 -0.00051 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00210 0.00000 0.00000 19 2PY 0.00213 -0.00132 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 21 3S 0.00372 -0.00191 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 23 3PY 0.00108 -0.00198 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 34 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 35 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 36 3S 0.00012 0.00002 0.00000 0.00001 0.00022 37 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 38 3PY 0.00017 0.00005 -0.00001 0.00000 0.00021 39 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00010 -0.00002 -0.00003 -0.00013 47 2S -0.00043 0.00150 0.00018 0.00035 0.00136 48 2PX -0.00007 0.00067 0.00022 0.00073 0.00045 49 2PY -0.00024 0.00179 0.00000 0.00036 -0.00002 50 2PZ -0.00065 -0.00083 0.00048 0.00039 0.00154 51 3S -0.00069 0.00222 0.00007 0.00003 0.00071 52 3PX -0.00021 0.00072 0.00025 0.00050 0.00006 53 3PY -0.00055 0.00085 0.00001 0.00001 0.00004 54 3PZ -0.00034 -0.00109 0.00014 0.00004 0.00008 55 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 56 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 57 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 58 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 59 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00004 60 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 61 5 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 62 2S -0.00119 0.00217 0.00018 0.00026 0.00060 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00016 0.00015 0.00009 0.00000 0.00028 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 68 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 75 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 76 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 77 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00001 0.00000 90 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 93 3S -0.00012 0.00015 0.00000 0.00009 0.00000 94 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 95 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 96 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 127 3S -0.00004 0.00011 0.00000 0.00002 0.00000 128 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 130 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 143 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 145 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05295 17 2S -0.01349 0.32502 18 2PX 0.00000 0.00000 0.36339 19 2PY 0.00000 0.00000 0.00000 0.41333 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 21 3S -0.02978 0.19849 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12722 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07064 25 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 27 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00058 -0.00017 -0.00061 -0.00214 32 2S -0.00054 0.01165 0.00256 0.00938 0.03102 33 2PX -0.00019 0.00306 0.00941 0.00141 0.01353 34 2PY -0.00063 0.00912 0.00032 -0.00045 0.02418 35 2PZ -0.00203 0.03058 0.01713 0.02537 0.03246 36 3S -0.00062 0.01317 0.00072 0.00611 0.03379 37 3PX -0.00001 0.00051 0.02021 0.00050 0.00594 38 3PY -0.00059 0.00698 -0.00090 -0.00052 0.01045 39 3PZ -0.00147 0.01742 0.00899 0.01136 0.00298 40 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00082 41 4YY 0.00002 -0.00043 -0.00002 -0.00023 -0.00034 42 4ZZ -0.00013 0.00173 0.00080 0.00178 -0.00096 43 4XY -0.00001 0.00016 0.00019 0.00000 0.00046 44 4XZ -0.00004 0.00036 0.00088 0.00026 0.00041 45 4YZ -0.00012 0.00130 0.00045 -0.00003 0.00165 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 -0.00003 -0.00031 -0.00004 48 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 49 2PY 0.00000 -0.00025 -0.00002 -0.00052 -0.00005 50 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 51 3S 0.00005 -0.00119 -0.00027 -0.00173 -0.00161 52 3PX 0.00001 -0.00012 -0.00093 -0.00048 -0.00027 53 3PY 0.00006 -0.00138 -0.00029 0.00050 -0.00025 54 3PZ 0.00006 -0.00129 -0.00060 -0.00215 -0.00015 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 57 4ZZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 62 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00191 63 6 H 1S -0.00202 0.03149 0.01812 0.02480 0.05556 64 2S -0.00127 0.01258 0.01203 0.01573 0.03693 65 7 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 66 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00013 0.00000 0.00051 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 71 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 74 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 75 3PX 0.00006 -0.00109 0.00014 0.00003 -0.00344 76 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 77 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 78 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00013 0.00022 0.00002 0.00019 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 90 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 91 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 92 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 93 3S 0.00002 -0.00042 -0.00039 -0.00030 -0.00020 94 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 95 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 96 3PZ 0.00001 -0.00017 -0.00020 -0.00030 0.00004 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 113 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 127 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 128 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 129 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 130 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 139 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 142 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 143 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 144 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 145 3PZ 0.00007 -0.00060 -0.00077 0.00000 -0.00030 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 167 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 168 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 181 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 182 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 183 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.24260 22 3PX 0.00000 0.15162 23 3PY 0.00000 0.00000 0.05596 24 3PZ 0.00000 0.00000 0.00000 0.06052 25 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 26 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 27 4ZZ -0.00035 0.00000 0.00000 0.00000 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00077 0.00021 -0.00044 -0.00036 0.00001 32 2S 0.00450 -0.00032 0.00423 0.01359 -0.00032 33 2PX 0.00095 0.01836 0.00039 0.00486 0.00005 34 2PY 0.01001 -0.00098 0.00110 0.00776 -0.00016 35 2PZ 0.01354 0.00730 0.01387 0.00066 -0.00054 36 3S -0.01640 -0.00311 0.00208 0.01382 -0.00084 37 3PX 0.00010 0.03464 -0.00070 0.00466 -0.00020 38 3PY 0.00380 -0.00163 0.00153 0.00395 -0.00029 39 3PZ 0.00294 0.00640 0.01037 0.00040 0.00007 40 4XX -0.00034 -0.00035 -0.00047 0.00005 0.00001 41 4YY -0.00140 -0.00001 -0.00040 -0.00031 0.00000 42 4ZZ 0.00251 0.00079 0.00099 -0.00082 -0.00002 43 4XY 0.00005 0.00019 -0.00001 0.00007 0.00000 44 4XZ 0.00010 0.00087 0.00000 0.00004 0.00000 45 4YZ 0.00034 0.00004 -0.00001 0.00004 -0.00004 46 4 C 1S -0.00003 0.00000 0.00009 -0.00010 0.00000 47 2S -0.00089 -0.00018 -0.00205 0.00057 0.00000 48 2PX 0.00005 -0.00114 -0.00027 -0.00014 0.00000 49 2PY -0.00509 0.00001 -0.00537 0.00032 0.00000 50 2PZ 0.00134 0.00000 0.00097 0.00043 0.00000 51 3S -0.00104 0.00000 -0.00371 -0.00096 0.00003 52 3PX -0.00067 -0.00432 -0.00149 -0.00068 0.00002 53 3PY -0.00699 -0.00010 -0.00236 0.00047 0.00000 54 3PZ 0.00341 -0.00091 0.00226 -0.00075 -0.00002 55 4XX -0.00009 -0.00001 -0.00019 -0.00003 0.00000 56 4YY 0.00043 -0.00002 0.00069 0.00000 0.00000 57 4ZZ -0.00010 0.00007 -0.00016 -0.00004 0.00000 58 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 59 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 60 4YZ 0.00014 0.00001 0.00018 0.00002 0.00000 61 5 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 62 2S -0.01671 -0.00040 -0.01356 0.00063 0.00011 63 6 H 1S 0.04384 0.00879 0.01008 0.02195 -0.00033 64 2S 0.03818 0.00851 0.00799 0.01783 0.00038 65 7 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 66 2S -0.01257 0.00033 -0.00268 -0.00479 -0.00002 67 8 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 68 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 69 9 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 70 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 71 2PX 0.00035 0.00045 -0.00005 0.00016 0.00000 72 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 73 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 74 3S 0.00222 -0.00920 -0.00016 0.00283 0.00008 75 3PX 0.00147 0.00060 -0.00004 -0.00115 0.00007 76 3PY 0.00006 0.00013 0.00100 -0.00005 0.00000 77 3PZ -0.00184 -0.00171 -0.00019 -0.00104 0.00019 78 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 79 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 80 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 81 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 83 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 84 10 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 85 2S 0.00094 0.00158 0.00035 0.00037 0.00000 86 11 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 87 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 88 12 C 1S 0.00002 0.00002 0.00001 0.00001 0.00000 89 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 90 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 91 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 92 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 93 3S -0.00439 -0.00237 -0.00184 -0.00023 0.00003 94 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 95 3PY -0.00133 0.00214 -0.00002 -0.00241 0.00000 96 3PZ -0.00199 -0.00092 -0.00161 0.00010 0.00001 97 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 98 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 99 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 100 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 101 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 102 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 103 13 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 104 2S 0.00065 0.00192 -0.00035 -0.00010 0.00000 105 14 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 106 2S 0.00028 0.00003 0.00029 0.00014 0.00000 107 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 109 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 111 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 112 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 113 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 114 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 115 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 116 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 123 2S -0.00001 -0.00032 -0.00003 -0.00034 0.00000 124 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 125 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 126 2PZ -0.00032 -0.00159 -0.00061 -0.00159 0.00000 127 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 128 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 129 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 130 3PZ -0.00140 -0.00578 -0.00166 -0.00532 0.00001 131 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 132 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 133 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 137 17 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 138 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 139 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 140 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 141 2PZ -0.00007 -0.00082 0.00000 -0.00147 0.00000 142 3S 0.00091 -0.00256 0.00000 -0.00279 -0.00001 143 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 144 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 145 3PZ 0.00016 -0.00388 0.00000 -0.00336 -0.00008 146 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 147 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 148 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 152 18 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 153 2S -0.00179 0.00119 -0.00005 -0.00002 0.00001 154 19 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 155 2S 0.00020 0.00026 0.00032 0.00051 0.00000 156 20 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 157 2S 0.00036 -0.00054 0.00033 0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00004 0.00032 0.00001 0.00008 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 162 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 163 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 165 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 166 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 167 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 168 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 169 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 177 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 178 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 179 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 180 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 181 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 182 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 183 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 184 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 186 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 189 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00017 0.00107 28 4XY 0.00000 0.00000 0.00080 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 31 3 C 1S 0.00001 -0.00010 -0.00002 -0.00003 -0.00013 32 2S -0.00043 0.00150 0.00018 0.00035 0.00136 33 2PX -0.00006 0.00067 0.00022 0.00073 0.00045 34 2PY -0.00024 0.00179 0.00000 0.00036 -0.00002 35 2PZ -0.00065 -0.00083 0.00048 0.00039 0.00154 36 3S -0.00069 0.00222 0.00007 0.00003 0.00071 37 3PX -0.00021 0.00072 0.00025 0.00050 0.00006 38 3PY -0.00055 0.00085 0.00001 0.00001 0.00004 39 3PZ -0.00034 -0.00109 0.00014 0.00004 0.00008 40 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 41 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 42 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 43 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 44 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00004 45 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 50 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 51 3S 0.00012 0.00002 0.00000 0.00001 0.00022 52 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 53 3PY 0.00017 0.00005 -0.00001 0.00000 0.00021 54 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00016 0.00015 0.00009 0.00000 0.00028 63 6 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 64 2S -0.00119 0.00217 0.00018 0.00026 0.00060 65 7 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 66 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 74 3S -0.00012 0.00015 0.00000 0.00009 0.00000 75 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 76 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 77 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 94 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 95 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 96 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 128 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 130 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 142 3S -0.00004 0.00011 0.00000 0.00002 0.00000 143 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 145 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.01302 0.32317 33 2PX 0.00000 0.00000 0.35992 34 2PY 0.00000 0.00000 0.00000 0.40873 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38742 36 3S -0.03768 0.23764 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10674 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07893 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10154 40 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 42 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 52 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 53 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00001 0.00019 0.00033 63 6 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 64 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 65 7 H 1S -0.00196 0.03100 0.00194 0.09569 0.00083 66 2S -0.00122 0.01284 0.00095 0.06306 0.00008 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 70 2S -0.00021 0.00526 0.01250 0.00420 0.00915 71 2PX -0.00081 0.01638 0.01540 0.00962 0.02105 72 2PY -0.00019 0.00388 0.00935 -0.00062 0.00449 73 2PZ -0.00048 0.00909 0.01928 0.00520 0.00374 74 3S 0.00046 0.00527 0.01420 0.00999 0.01301 75 3PX -0.00074 0.01273 0.00183 0.00588 0.01210 76 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 77 3PZ -0.00038 0.00715 0.01299 0.00306 -0.00201 78 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 79 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 80 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 81 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 82 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 83 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 84 10 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 85 2S 0.00017 -0.00243 -0.00014 -0.00011 -0.00793 86 11 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 87 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 90 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 91 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 92 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 93 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 94 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 95 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 96 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00021 0.00011 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00001 0.00016 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 124 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 126 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 127 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 128 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 129 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 130 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 139 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 140 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 141 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 142 3S 0.00019 0.00029 0.00460 0.00173 0.00043 143 3PX 0.00012 -0.00169 0.00512 0.00185 0.00770 144 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 145 3PZ 0.00000 0.00157 0.00947 0.00127 0.00119 146 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 147 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 149 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 150 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 151 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00005 0.00006 0.00009 156 20 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 157 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00350 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 181 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 182 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 183 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31793 37 3PX 0.00000 0.11483 38 3PY 0.00000 0.00000 0.06070 39 3PZ 0.00000 0.00000 0.00000 0.10188 40 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 47 2S -0.00086 0.00000 -0.00069 0.00000 0.00000 48 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 49 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 51 3S -0.00482 0.00000 -0.00172 0.00000 0.00000 52 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 53 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 55 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 62 2S 0.00160 0.00002 0.00097 0.00235 0.00000 63 6 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 64 2S -0.01396 0.00008 -0.00017 -0.01490 0.00036 65 7 H 1S 0.04283 0.00022 0.04404 0.00059 -0.00105 66 2S 0.02130 -0.00060 0.04340 -0.00034 -0.00217 67 8 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 68 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 69 9 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 70 2S 0.00388 0.00557 0.00301 0.00453 0.00072 71 2PX 0.01296 0.00131 0.00127 0.00978 -0.00076 72 2PY 0.00264 0.00523 -0.00129 0.00241 0.00054 73 2PZ 0.01104 0.00698 0.00177 -0.00164 0.00115 74 3S -0.00919 0.00005 0.00605 0.00747 0.00186 75 3PX 0.00556 -0.00475 0.00058 0.00672 -0.00063 76 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 77 3PZ 0.00618 0.00738 0.00054 -0.00174 0.00099 78 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 79 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 80 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 81 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 82 4XZ 0.00049 0.00004 0.00004 -0.00001 -0.00007 83 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 84 10 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 85 2S -0.01234 0.00418 -0.00036 -0.01457 -0.00037 86 11 H 1S -0.00058 -0.00513 0.00029 -0.00014 0.00014 87 2S 0.00030 -0.01845 0.00080 0.00093 0.00097 88 12 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 89 2S -0.00030 -0.00026 -0.00097 -0.00047 0.00000 90 2PX 0.00034 -0.00005 0.00142 -0.00069 0.00000 91 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 92 2PZ -0.00025 -0.00020 0.00046 0.00006 0.00000 93 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 94 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 95 3PY -0.00437 -0.00073 -0.00396 -0.00205 -0.00019 96 3PZ -0.00088 -0.00032 0.00013 0.00050 -0.00002 97 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 98 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 99 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 100 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 101 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 102 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 103 13 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 104 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 105 14 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 106 2S 0.00061 -0.00020 -0.00002 0.00116 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 113 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 114 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 124 2PX 0.00010 -0.00022 0.00046 -0.00002 0.00000 125 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 126 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 127 3S -0.00177 -0.00093 -0.00113 -0.00043 -0.00001 128 3PX 0.00010 -0.00059 0.00097 -0.00094 -0.00002 129 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 130 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00002 131 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 133 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 134 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 135 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 136 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 137 17 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 138 2S -0.00042 0.00022 0.00050 0.00164 0.00004 139 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 140 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 141 2PZ 0.00331 0.00876 0.00159 0.00193 0.00012 142 3S 0.00510 0.00667 0.00275 0.00511 0.00023 143 3PX -0.00093 0.00518 0.00186 0.01335 0.00045 144 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 145 3PZ 0.00745 0.01398 0.00239 -0.00060 0.00034 146 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 147 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 148 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 149 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 150 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 151 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 152 18 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 153 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 154 19 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 155 2S 0.00026 0.00073 0.00006 0.00092 0.00000 156 20 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 157 2S -0.00765 -0.00799 0.00015 -0.00894 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 162 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 166 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 167 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 168 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 177 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 178 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 179 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 180 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 181 3PX -0.00681 -0.01004 -0.00059 -0.00203 0.00012 182 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 183 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 184 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 185 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 186 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00025 0.00133 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 64 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 65 7 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 66 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 70 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 71 2PX -0.00031 0.00023 0.00041 0.00065 0.00066 72 2PY -0.00005 0.00017 0.00005 0.00056 0.00002 73 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 74 3S -0.00154 0.00016 0.00022 0.00071 0.00022 75 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 76 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 77 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 78 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 79 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 80 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 81 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 82 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 83 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 85 2S -0.00014 0.00094 -0.00001 0.00003 -0.00002 86 11 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 87 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 94 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 95 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 96 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00001 0.00000 0.00002 0.00001 128 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 129 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 130 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00001 0.00008 0.00001 139 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 140 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 141 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 142 3S -0.00026 0.00013 0.00005 0.00025 0.00002 143 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 144 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 145 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 157 2S -0.00004 0.00022 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05517 47 2S -0.01302 0.32317 48 2PX 0.00000 0.00000 0.35995 49 2PY 0.00000 0.00000 0.00000 0.40872 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38740 51 3S -0.03767 0.23764 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10671 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10156 55 4XX -0.00096 -0.00809 0.00000 0.00000 0.00000 56 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 57 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 62 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00001 0.00019 0.00033 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00002 0.00000 0.00006 0.00000 67 8 H 1S -0.00196 0.03101 0.00194 0.09568 0.00083 68 2S -0.00122 0.01284 0.00095 0.06305 0.00008 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 71 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 72 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 73 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 74 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 75 3PX -0.00001 -0.00031 -0.00005 -0.00011 -0.00030 76 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 77 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00001 0.00016 0.00016 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00021 0.00011 0.00000 88 12 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 89 2S -0.00021 0.00526 0.01252 0.00420 0.00914 90 2PX -0.00081 0.01640 0.01545 0.00964 0.02105 91 2PY -0.00019 0.00388 0.00936 -0.00062 0.00448 92 2PZ -0.00047 0.00907 0.01927 0.00519 0.00371 93 3S 0.00046 0.00527 0.01423 0.00999 0.01298 94 3PX -0.00074 0.01274 0.00186 0.00589 0.01209 95 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 96 3PZ -0.00038 0.00713 0.01298 0.00305 -0.00201 97 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 98 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 99 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 100 4XY -0.00003 0.00056 0.00041 0.00004 0.00063 101 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 102 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 103 13 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 104 2S 0.00017 -0.00331 -0.00770 -0.00007 -0.00014 105 14 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 106 2S 0.00017 -0.00242 -0.00015 -0.00011 -0.00792 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 -0.00021 0.00045 0.00007 0.00023 124 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 125 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 126 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 127 3S 0.00019 0.00029 0.00459 0.00173 0.00042 128 3PX 0.00012 -0.00169 0.00511 0.00186 0.00770 129 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 130 3PZ 0.00000 0.00158 0.00946 0.00127 0.00119 131 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 132 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 134 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 135 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 136 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 139 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 140 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 141 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 142 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 143 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 144 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 145 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 154 19 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 155 2S 0.00006 -0.00093 -0.00198 0.00002 -0.00350 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00005 0.00006 0.00009 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 166 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 167 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 168 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.31795 52 3PX 0.00000 0.11476 53 3PY 0.00000 0.00000 0.06073 54 3PZ 0.00000 0.00000 0.00000 0.10193 55 4XX -0.00571 0.00000 0.00000 0.00000 0.00135 56 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 57 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 62 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 63 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 64 2S 0.00160 0.00002 0.00097 0.00234 0.00000 65 7 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 66 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 67 8 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 68 2S 0.02130 -0.00060 0.04339 -0.00035 -0.00217 69 9 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 70 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 71 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 72 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 73 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 74 3S -0.00179 0.00240 -0.00729 -0.00371 -0.00008 75 3PX 0.00133 0.00054 0.00252 -0.00134 0.00000 76 3PY -0.00436 -0.00073 -0.00396 -0.00206 -0.00019 77 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 78 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 79 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 80 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 81 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 82 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 84 10 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 85 2S 0.00060 -0.00021 -0.00002 0.00116 0.00001 86 11 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 87 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 88 12 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 89 2S 0.00388 0.00559 0.00301 0.00452 0.00073 90 2PX 0.01299 0.00133 0.00127 0.00978 -0.00076 91 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 92 2PZ 0.01102 0.00697 0.00176 -0.00164 0.00115 93 3S -0.00922 0.00008 0.00604 0.00744 0.00186 94 3PX 0.00557 -0.00474 0.00058 0.00672 -0.00063 95 3PY -0.00043 0.00522 -0.00004 0.00065 0.00051 96 3PZ 0.00617 0.00737 0.00054 -0.00173 0.00099 97 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 98 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 99 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 100 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 101 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 102 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 103 13 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 104 2S 0.00029 -0.01847 0.00080 0.00093 0.00097 105 14 H 1S -0.00292 0.00038 -0.00004 -0.00295 -0.00001 106 2S -0.01232 0.00417 -0.00036 -0.01453 -0.00037 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 113 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 114 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 123 2S -0.00042 0.00022 0.00049 0.00163 0.00004 124 2PX 0.00079 0.00632 0.00133 0.00765 0.00007 125 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 126 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 127 3S 0.00510 0.00665 0.00275 0.00511 0.00023 128 3PX -0.00093 0.00518 0.00187 0.01336 0.00045 129 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 130 3PZ 0.00746 0.01397 0.00240 -0.00059 0.00034 131 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 132 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 133 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 134 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 135 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 136 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 139 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 140 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 141 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 142 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 143 3PX 0.00011 -0.00059 0.00097 -0.00093 -0.00002 144 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 145 3PZ -0.00072 -0.00159 0.00065 -0.00004 0.00001 146 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 148 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 149 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 150 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 151 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 152 18 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 153 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 154 19 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 155 2S -0.00764 -0.00798 0.00015 -0.00894 -0.00008 156 20 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 157 2S 0.00026 0.00073 0.00006 0.00092 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 161 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 162 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 163 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 164 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 165 3S -0.00076 -0.00177 0.00010 -0.00063 0.00000 166 3PX -0.00682 -0.01003 -0.00059 -0.00203 0.00012 167 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 168 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 169 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 170 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 171 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 181 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 182 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 183 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00025 0.00133 58 4XY 0.00000 0.00000 0.00048 59 4XZ 0.00000 0.00000 0.00000 0.00093 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 61 5 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 62 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00011 68 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 75 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 76 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 77 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 88 12 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 89 2S -0.00027 -0.00003 0.00046 0.00104 0.00035 90 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 91 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 92 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 93 3S -0.00154 0.00015 0.00022 0.00071 0.00022 94 3PX -0.00071 0.00061 0.00002 0.00003 0.00019 95 3PY -0.00035 0.00007 0.00011 0.00016 0.00003 96 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 97 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 98 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 99 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 100 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 101 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 102 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 104 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 105 14 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 106 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00001 0.00001 0.00008 0.00001 124 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 125 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 126 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 127 3S -0.00026 0.00013 0.00005 0.00025 0.00002 128 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 129 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 130 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00004 0.00001 0.00000 0.00002 0.00001 143 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 144 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 145 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 155 2S -0.00004 0.00022 0.00000 0.00006 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.11550 0.16461 63 6 H 1S -0.00001 -0.00091 0.21712 64 2S -0.00091 -0.00540 0.11550 0.16461 65 7 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.21686 66 2S 0.00000 -0.00014 -0.00100 -0.00541 0.11422 67 8 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 68 2S -0.00100 -0.00541 0.00000 -0.00014 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00008 -0.00012 71 2PX 0.00000 0.00000 0.00000 0.00017 -0.00019 72 2PY 0.00000 0.00000 0.00000 0.00001 -0.00029 73 2PZ 0.00000 0.00000 0.00000 0.00022 -0.00008 74 3S 0.00000 -0.00001 0.00007 0.00129 -0.00437 75 3PX 0.00000 -0.00004 0.00012 0.00155 -0.00234 76 3PY 0.00000 -0.00001 0.00001 0.00015 -0.00114 77 3PZ 0.00000 -0.00007 0.00008 0.00141 -0.00094 78 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00002 0.00000 -0.00017 -0.00041 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 -0.00002 -0.00018 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00008 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00022 0.00000 0.00000 0.00000 93 3S 0.00007 0.00129 0.00000 -0.00001 0.00008 94 3PX 0.00012 0.00155 0.00000 -0.00004 0.00000 95 3PY 0.00001 0.00015 0.00000 -0.00001 0.00025 96 3PZ 0.00008 0.00141 0.00000 -0.00007 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.00013 -0.00001 -0.00013 0.00000 113 3PX 0.00000 0.00002 0.00000 0.00002 0.00000 114 3PY 0.00001 0.00011 0.00001 0.00011 0.00000 115 3PZ -0.00004 -0.00018 -0.00004 -0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 127 3S -0.00001 -0.00027 0.00001 0.00019 0.00003 128 3PX 0.00004 0.00048 0.00000 -0.00005 0.00000 129 3PY 0.00002 0.00021 0.00001 0.00018 0.00005 130 3PZ -0.00003 0.00005 0.00001 0.00019 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 -0.00001 139 2PX 0.00000 0.00000 0.00000 0.00003 -0.00003 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 141 2PZ 0.00000 0.00000 0.00000 0.00013 -0.00001 142 3S 0.00001 0.00019 -0.00001 -0.00027 -0.00086 143 3PX 0.00000 -0.00005 0.00004 0.00048 -0.00095 144 3PY 0.00001 0.00018 0.00002 0.00021 0.00036 145 3PZ 0.00001 0.00019 -0.00003 0.00005 -0.00025 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00004 0.00000 0.00004 0.00000 153 2S 0.00013 0.00096 0.00013 0.00095 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00001 0.00000 -0.00017 -0.00024 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00024 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00005 0.00000 -0.00002 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 168 3PZ -0.00004 -0.00013 0.00000 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00024 -0.00001 181 3PX 0.00000 -0.00002 -0.00001 0.00005 -0.00005 182 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 183 3PZ 0.00000 -0.00003 -0.00004 -0.00013 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.16206 67 8 H 1S 0.00000 0.21686 68 2S 0.00000 0.11421 0.16206 69 9 C 1S 0.00017 0.00000 0.00000 2.05115 70 2S -0.00240 0.00000 0.00007 -0.01174 0.30652 71 2PX -0.00316 0.00000 0.00003 0.00000 0.00000 72 2PY -0.00449 0.00000 0.00030 0.00000 0.00000 73 2PZ -0.00121 0.00000 0.00001 0.00000 0.00000 74 3S -0.01596 0.00008 0.00141 -0.03505 0.23274 75 3PX -0.00736 0.00000 0.00013 0.00000 0.00000 76 3PY -0.00496 0.00025 0.00311 0.00000 0.00000 77 3PZ -0.00275 0.00001 0.00010 0.00000 0.00000 78 4XX -0.00024 0.00000 0.00000 -0.00132 -0.00179 79 4YY 0.00067 0.00000 0.00000 -0.00122 -0.00379 80 4ZZ -0.00013 0.00000 0.00000 -0.00138 -0.00076 81 4XY 0.00007 0.00000 -0.00001 0.00000 0.00000 82 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00031 0.00000 0.00000 -0.00159 0.02648 85 2S -0.00062 0.00000 -0.00017 -0.00053 0.00942 86 11 H 1S -0.00013 0.00000 0.00000 -0.00154 0.02607 87 2S -0.00059 0.00000 -0.00011 -0.00059 0.00979 88 12 C 1S 0.00000 0.00000 0.00017 0.00000 -0.00015 89 2S 0.00007 -0.00012 -0.00240 -0.00015 0.00397 90 2PX 0.00003 -0.00019 -0.00317 0.00000 0.00000 91 2PY 0.00030 -0.00029 -0.00449 -0.00115 0.02418 92 2PZ 0.00001 -0.00008 -0.00120 0.00000 0.00000 93 3S 0.00141 -0.00437 -0.01595 0.00035 0.00318 94 3PX 0.00013 -0.00235 -0.00737 0.00000 0.00000 95 3PY 0.00311 -0.00114 -0.00496 -0.00135 0.01981 96 3PZ 0.00010 -0.00094 -0.00274 0.00000 0.00000 97 4XX 0.00000 -0.00001 -0.00024 0.00000 -0.00025 98 4YY 0.00000 0.00005 0.00067 -0.00012 0.00268 99 4ZZ 0.00000 -0.00001 -0.00013 0.00000 -0.00024 100 4XY -0.00001 0.00003 0.00007 0.00000 0.00000 101 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 102 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00013 104 2S -0.00011 -0.00018 -0.00058 0.00015 -0.00246 105 14 H 1S 0.00000 -0.00001 -0.00032 0.00000 -0.00012 106 2S -0.00017 -0.00042 -0.00063 0.00011 -0.00196 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 -0.00002 0.00000 0.00000 113 3PX -0.00004 0.00000 -0.00004 0.00000 0.00000 114 3PY -0.00004 0.00000 -0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 123 2S 0.00002 -0.00001 -0.00037 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00090 0.00000 -0.00001 125 2PY 0.00008 -0.00003 -0.00095 0.00000 0.00000 126 2PZ 0.00001 -0.00001 -0.00047 0.00000 0.00000 127 3S 0.00066 -0.00086 -0.00526 0.00001 -0.00013 128 3PX 0.00005 -0.00095 -0.00376 0.00002 -0.00061 129 3PY 0.00074 0.00036 0.00076 0.00000 0.00004 130 3PZ 0.00002 -0.00025 -0.00182 0.00000 -0.00005 131 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00011 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 137 17 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 138 2S -0.00036 0.00000 0.00002 0.00000 -0.00001 139 2PX -0.00091 0.00000 0.00000 0.00000 -0.00005 140 2PY -0.00095 0.00000 0.00008 0.00000 0.00000 141 2PZ -0.00047 0.00000 0.00001 0.00000 0.00000 142 3S -0.00526 0.00003 0.00066 0.00002 -0.00055 143 3PX -0.00376 0.00000 0.00005 0.00006 -0.00058 144 3PY 0.00076 0.00005 0.00074 0.00000 -0.00002 145 3PZ -0.00182 -0.00001 0.00002 0.00000 -0.00015 146 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 -0.00034 0.00000 0.00000 155 2S -0.00006 -0.00024 0.00005 0.00000 0.00003 156 20 H 1S -0.00034 0.00000 0.00000 0.00000 0.00000 157 2S 0.00005 0.00000 -0.00006 0.00000 -0.00018 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00009 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00068 0.00000 0.00000 166 3PX -0.00001 -0.00005 0.00025 0.00000 0.00000 167 3PY 0.00000 -0.00001 0.00051 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 170 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00009 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00008 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 180 3S 0.00068 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00025 0.00000 -0.00001 0.00000 0.00000 182 3PY 0.00051 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39667 72 2PY 0.00000 0.38323 73 2PZ 0.00000 0.00000 0.39947 74 3S 0.00000 0.00000 0.00000 0.32374 75 3PX 0.10699 0.00000 0.00000 0.00000 0.09296 76 3PY 0.00000 0.09884 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00040 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00036 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00051 0.01122 0.08409 0.03103 0.00036 85 2S 0.00043 0.00729 0.05746 0.00188 0.00052 86 11 H 1S 0.07271 0.00941 0.01236 0.03098 0.05087 87 2S 0.04904 0.00579 0.00827 0.00324 0.05234 88 12 C 1S 0.00000 -0.00115 0.00000 0.00035 0.00000 89 2S 0.00000 0.02418 0.00000 0.00318 0.00000 90 2PX 0.00038 0.00000 0.00000 0.00000 -0.00173 91 2PY 0.00000 0.07982 0.00000 0.02780 0.00000 92 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 93 3S 0.00000 0.02779 0.00000 -0.00832 0.00000 94 3PX -0.00172 0.00000 0.00000 0.00000 -0.00511 95 3PY 0.00000 0.03352 0.00000 0.01463 0.00000 96 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 97 4XX 0.00000 -0.00065 0.00000 -0.00141 0.00000 98 4YY 0.00000 0.00261 0.00000 0.00399 0.00000 99 4ZZ 0.00000 -0.00066 0.00000 -0.00076 0.00000 100 4XY 0.00116 0.00000 0.00000 0.00000 0.00080 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00118 0.00000 0.00000 103 13 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 104 2S -0.00141 -0.00469 -0.00047 -0.01002 -0.00402 105 14 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 106 2S -0.00005 -0.00512 -0.00186 -0.00364 -0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00003 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 124 2PX -0.00002 0.00000 0.00000 -0.00094 -0.00036 125 2PY 0.00000 0.00000 0.00000 0.00007 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00002 127 3S -0.00028 -0.00006 0.00003 -0.00164 -0.00044 128 3PX -0.00079 -0.00006 0.00007 -0.00559 -0.00128 129 3PY -0.00010 -0.00001 -0.00002 0.00096 -0.00015 130 3PZ -0.00009 -0.00004 -0.00005 -0.00069 -0.00014 131 4XX 0.00000 0.00000 0.00000 -0.00002 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 134 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00004 0.00009 138 2S -0.00004 0.00000 0.00000 -0.00081 -0.00137 139 2PX -0.00015 0.00000 0.00000 -0.00106 -0.00054 140 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00002 141 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00024 142 3S -0.00145 0.00001 -0.00015 -0.00380 -0.00532 143 3PX -0.00096 -0.00001 -0.00002 -0.00358 -0.00075 144 3PY -0.00007 -0.00007 -0.00001 -0.00009 -0.00013 145 3PZ -0.00041 0.00000 -0.00008 -0.00072 -0.00092 146 4XX 0.00002 0.00000 0.00000 0.00000 0.00015 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 155 2S 0.00001 -0.00002 -0.00003 0.00067 -0.00021 156 20 H 1S -0.00001 0.00000 0.00000 -0.00046 -0.00025 157 2S -0.00007 0.00004 0.00025 -0.00187 0.00064 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00010 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00007 0.00023 181 3PX 0.00002 0.00000 0.00000 0.00023 0.00022 182 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08648 77 3PZ 0.00000 0.08272 78 4XX 0.00000 0.00000 0.00153 79 4YY 0.00000 0.00000 -0.00013 0.00127 80 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00734 0.05360 -0.00096 -0.00082 0.00564 85 2S 0.00718 0.05452 -0.00314 -0.00129 0.00599 86 11 H 1S 0.00704 0.00696 0.00413 -0.00083 -0.00079 87 2S 0.00600 0.00679 0.00486 -0.00159 -0.00211 88 12 C 1S -0.00135 0.00000 0.00000 -0.00012 0.00000 89 2S 0.01981 0.00000 -0.00025 0.00268 -0.00024 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03353 0.00000 -0.00065 0.00261 -0.00066 92 2PZ 0.00000 -0.00104 0.00000 0.00000 0.00000 93 3S 0.01463 0.00000 -0.00141 0.00399 -0.00076 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01389 0.00000 -0.00148 0.00187 -0.00133 96 3PZ 0.00000 -0.00253 0.00000 0.00000 0.00000 97 4XX -0.00148 0.00000 0.00000 -0.00001 0.00000 98 4YY 0.00187 0.00000 -0.00001 -0.00003 -0.00002 99 4ZZ -0.00133 0.00000 0.00000 -0.00002 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 103 13 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 104 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 105 14 H 1S -0.00260 -0.00140 0.00000 0.00002 0.00000 106 2S -0.00801 -0.00433 0.00026 -0.00015 -0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX -0.00006 0.00008 0.00000 0.00000 0.00000 125 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 127 3S -0.00054 0.00018 0.00000 0.00000 0.00000 128 3PX 0.00027 0.00033 0.00003 -0.00002 0.00001 129 3PY -0.00011 -0.00007 0.00000 0.00001 -0.00001 130 3PZ -0.00002 -0.00044 0.00001 0.00000 0.00000 131 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00007 0.00000 0.00000 0.00000 139 2PX 0.00007 -0.00002 0.00004 0.00000 0.00000 140 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 142 3S 0.00012 -0.00036 0.00021 -0.00003 -0.00004 143 3PX 0.00012 -0.00004 0.00051 -0.00012 -0.00014 144 3PY -0.00042 -0.00001 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00082 0.00009 -0.00001 -0.00001 146 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00007 -0.00023 0.00001 0.00000 0.00000 156 20 H 1S -0.00009 -0.00032 0.00000 0.00000 0.00000 157 2S 0.00010 -0.00029 -0.00011 0.00001 0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00005 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00000 0.00075 83 4YZ 0.00000 0.00000 0.00092 84 10 H 1S 0.00000 0.00005 0.00190 0.21600 85 2S 0.00000 0.00000 0.00043 0.11848 0.17436 86 11 H 1S 0.00153 0.00158 0.00022 -0.00049 -0.00854 87 2S 0.00035 0.00035 0.00006 -0.00773 -0.02592 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 89 2S 0.00000 0.00000 0.00000 -0.00012 -0.00196 90 2PX 0.00116 0.00000 0.00000 0.00000 -0.00005 91 2PY 0.00000 0.00000 0.00000 -0.00035 -0.00512 92 2PZ 0.00000 0.00000 0.00118 -0.00014 -0.00187 93 3S 0.00000 0.00000 0.00000 -0.00157 -0.00361 94 3PX 0.00080 0.00000 0.00000 -0.00001 -0.00009 95 3PY 0.00000 0.00000 0.00000 -0.00259 -0.00800 96 3PZ 0.00000 0.00000 0.00073 -0.00140 -0.00436 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00026 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00016 99 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00008 100 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00016 0.00007 0.00033 103 13 H 1S 0.00006 0.00000 0.00001 0.00000 0.00044 104 2S 0.00028 -0.00001 0.00006 0.00038 0.00408 105 14 H 1S 0.00000 0.00000 0.00007 -0.00004 -0.00180 106 2S 0.00000 0.00000 0.00033 -0.00180 -0.00861 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00003 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S -0.00001 0.00000 0.00000 0.00003 0.00050 128 3PX 0.00001 0.00001 0.00000 0.00002 0.00095 129 3PY 0.00000 0.00000 0.00000 -0.00005 -0.00070 130 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 139 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00070 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 142 3S 0.00000 0.00001 0.00000 -0.00053 -0.00251 143 3PX 0.00000 0.00003 0.00000 -0.00048 -0.00217 144 3PY -0.00001 0.00000 0.00000 -0.00017 -0.00065 145 3PZ 0.00000 -0.00002 0.00000 0.00010 0.00063 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00000 0.00000 -0.00002 -0.00055 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00068 157 2S 0.00000 0.00000 0.00000 0.00089 0.00708 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00004 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21404 87 2S 0.11478 0.16533 88 12 C 1S 0.00000 0.00015 2.05114 89 2S -0.00013 -0.00246 -0.01174 0.30652 90 2PX -0.00013 -0.00140 0.00000 0.00000 0.39665 91 2PY -0.00032 -0.00469 0.00000 0.00000 0.00000 92 2PZ -0.00003 -0.00047 0.00000 0.00000 0.00000 93 3S -0.00221 -0.01003 -0.03505 0.23272 0.00000 94 3PX -0.00151 -0.00401 0.00000 0.00000 0.10700 95 3PY -0.00178 -0.00596 0.00000 0.00000 0.00000 96 3PZ -0.00010 -0.00085 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00005 -0.00132 -0.00179 0.00000 98 4YY 0.00003 -0.00006 -0.00122 -0.00379 0.00000 99 4ZZ 0.00000 0.00020 -0.00138 -0.00076 0.00000 100 4XY 0.00006 0.00028 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 103 13 H 1S -0.00006 -0.00199 -0.00153 0.02607 0.07265 104 2S -0.00199 -0.00698 -0.00059 0.00979 0.04900 105 14 H 1S 0.00000 0.00038 -0.00159 0.02648 0.00049 106 2S 0.00044 0.00407 -0.00053 0.00943 0.00041 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 124 2PX 0.00000 0.00002 0.00000 -0.00005 -0.00015 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 127 3S 0.00000 0.00005 0.00002 -0.00055 -0.00145 128 3PX 0.00000 0.00033 0.00006 -0.00058 -0.00096 129 3PY 0.00000 0.00002 0.00000 -0.00002 -0.00008 130 3PZ 0.00000 0.00006 0.00000 -0.00015 -0.00041 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00003 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00016 0.00000 -0.00001 -0.00002 140 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 142 3S 0.00002 0.00068 0.00001 -0.00013 -0.00028 143 3PX 0.00004 0.00146 0.00002 -0.00060 -0.00079 144 3PY 0.00001 0.00014 0.00000 0.00004 -0.00010 145 3PZ 0.00001 0.00034 0.00000 -0.00005 -0.00009 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00002 0.00000 -0.00018 -0.00007 156 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S -0.00001 -0.00034 0.00000 0.00003 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.38323 92 2PZ 0.00000 0.39950 93 3S 0.00000 0.00000 0.32371 94 3PX 0.00000 0.00000 0.00000 0.09298 95 3PY 0.09882 0.00000 0.00000 0.00000 0.08647 96 3PZ 0.00000 0.10111 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00041 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00329 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00935 0.01247 0.03099 0.05085 0.00700 104 2S 0.00576 0.00834 0.00324 0.05232 0.00596 105 14 H 1S 0.01128 0.08406 0.03103 0.00034 0.00738 106 2S 0.00733 0.05743 0.00190 0.00050 0.00721 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00003 -0.00002 0.00001 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00004 0.00009 0.00000 123 2S 0.00000 0.00000 -0.00081 -0.00136 0.00001 124 2PX 0.00000 0.00000 -0.00106 -0.00054 0.00007 125 2PY 0.00000 0.00000 -0.00003 -0.00003 -0.00016 126 2PZ 0.00000 0.00000 -0.00010 -0.00024 0.00000 127 3S 0.00001 -0.00015 -0.00379 -0.00530 0.00012 128 3PX -0.00001 -0.00002 -0.00359 -0.00076 0.00012 129 3PY -0.00007 -0.00001 -0.00009 -0.00013 -0.00042 130 3PZ 0.00000 -0.00008 -0.00072 -0.00092 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00015 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00003 -0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00006 0.00000 -0.00001 139 2PX 0.00000 0.00000 -0.00094 -0.00036 -0.00006 140 2PY 0.00000 0.00000 0.00007 -0.00001 -0.00003 141 2PZ 0.00000 0.00000 -0.00011 -0.00002 0.00001 142 3S -0.00006 0.00003 -0.00163 -0.00044 -0.00054 143 3PX -0.00006 0.00007 -0.00559 -0.00128 0.00027 144 3PY -0.00001 -0.00002 0.00095 -0.00015 -0.00012 145 3PZ -0.00004 -0.00005 -0.00069 -0.00014 -0.00002 146 4XX 0.00000 0.00000 -0.00002 0.00002 0.00001 147 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 149 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 150 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 -0.00046 -0.00024 -0.00009 155 2S 0.00004 0.00025 -0.00186 0.00064 0.00010 156 20 H 1S 0.00000 0.00000 0.00002 -0.00001 0.00000 157 2S -0.00002 -0.00003 0.00067 -0.00021 -0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00007 0.00023 0.00002 166 3PX 0.00000 0.00000 0.00023 0.00022 0.00005 167 3PY 0.00000 0.00000 -0.00003 -0.00004 0.00001 168 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00001 0.00001 181 3PX 0.00000 0.00000 0.00010 0.00003 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00004 0.00001 183 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08270 97 4XX 0.00000 0.00153 98 4YY 0.00000 -0.00013 0.00127 99 4ZZ 0.00000 -0.00019 -0.00011 0.00155 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00703 0.00412 -0.00084 -0.00079 0.00152 104 2S 0.00686 0.00486 -0.00160 -0.00210 0.00034 105 14 H 1S 0.05357 -0.00096 -0.00082 0.00563 0.00000 106 2S 0.05450 -0.00314 -0.00129 0.00598 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00007 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00002 0.00004 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 127 3S -0.00036 0.00020 -0.00003 -0.00004 0.00000 128 3PX -0.00004 0.00051 -0.00012 -0.00014 0.00000 129 3PY -0.00001 0.00001 0.00000 0.00000 -0.00001 130 3PZ -0.00082 0.00009 -0.00001 -0.00001 0.00000 131 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00008 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 142 3S 0.00018 0.00000 0.00000 0.00000 -0.00001 143 3PX 0.00033 0.00003 -0.00002 0.00001 0.00001 144 3PY -0.00007 0.00000 0.00001 -0.00001 0.00000 145 3PZ -0.00044 0.00001 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00002 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 155 2S -0.00028 -0.00011 0.00001 0.00007 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00023 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00075 102 4YZ 0.00000 0.00093 103 13 H 1S 0.00159 0.00022 0.21404 104 2S 0.00036 0.00006 0.11478 0.16535 105 14 H 1S 0.00004 0.00191 -0.00049 -0.00773 0.21600 106 2S 0.00000 0.00043 -0.00854 -0.02591 0.11846 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00003 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00016 -0.00002 125 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 127 3S 0.00001 0.00000 0.00002 0.00068 -0.00053 128 3PX 0.00003 0.00000 0.00004 0.00146 -0.00048 129 3PY 0.00000 0.00000 0.00001 0.00014 -0.00017 130 3PZ -0.00002 0.00000 0.00001 0.00034 0.00010 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00005 0.00003 143 3PX 0.00001 0.00000 0.00000 0.00033 0.00002 144 3PY 0.00000 0.00000 0.00000 0.00002 -0.00005 145 3PZ -0.00001 0.00000 0.00000 0.00007 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S 0.00000 0.00000 -0.00001 -0.00034 0.00089 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00002 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.17428 107 15 C 1S 0.00000 2.05023 108 2S 0.00000 -0.01456 0.34655 109 2PX 0.00000 0.00000 0.00000 0.41473 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28591 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02843 0.21697 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08338 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04349 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00139 0.00003 0.00000 0.00000 117 4YY 0.00000 -0.00101 -0.00785 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00061 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00014 0.00000 -0.00011 -0.00035 -0.00001 124 2PX -0.00070 0.00000 -0.00027 -0.00045 -0.00033 125 2PY 0.00000 0.00000 -0.00014 -0.00014 0.00000 126 2PZ 0.00020 0.00000 -0.00004 -0.00031 -0.00019 127 3S -0.00249 0.00005 -0.00066 -0.00286 0.00053 128 3PX -0.00216 0.00014 -0.00172 -0.00159 -0.00190 129 3PY -0.00065 0.00006 -0.00084 0.00006 -0.00080 130 3PZ 0.00062 0.00000 0.00052 -0.00087 -0.00085 131 4XX -0.00006 0.00000 0.00001 0.00006 0.00000 132 4YY 0.00001 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00001 0.00000 0.00001 0.00003 0.00002 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00003 0.00000 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00000 -0.00011 -0.00035 -0.00001 139 2PX 0.00009 0.00000 -0.00027 -0.00045 -0.00033 140 2PY -0.00002 0.00000 -0.00014 -0.00014 0.00000 141 2PZ -0.00002 0.00000 -0.00004 -0.00031 -0.00019 142 3S 0.00049 0.00005 -0.00066 -0.00286 0.00053 143 3PX 0.00094 0.00014 -0.00172 -0.00159 -0.00191 144 3PY -0.00069 0.00006 -0.00084 0.00006 -0.00080 145 3PZ -0.00016 0.00000 0.00052 -0.00087 -0.00085 146 4XX 0.00001 0.00000 0.00001 0.00006 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 149 4XY -0.00001 0.00000 0.00002 0.00005 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 152 18 H 1S 0.00000 -0.00195 0.03445 0.00296 0.00000 153 2S 0.00000 -0.00106 0.01662 0.00228 0.00000 154 19 H 1S 0.00067 0.00000 0.00000 0.00000 0.00000 155 2S 0.00705 0.00000 0.00017 0.00024 0.00016 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00055 0.00000 0.00017 0.00024 0.00016 158 21 H 1S 0.00000 -0.00192 0.03397 0.09114 0.00000 159 2S 0.00000 -0.00110 0.01640 0.05370 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 161 2S 0.00000 -0.00001 -0.00007 0.00247 0.00699 162 2PX 0.00001 -0.00004 0.00254 0.00036 0.01028 163 2PY 0.00000 -0.00016 0.01085 0.01171 0.02138 164 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00840 165 3S 0.00004 0.00084 -0.01345 0.00338 0.00720 166 3PX 0.00020 -0.00034 0.00355 -0.00326 0.01071 167 3PY 0.00000 -0.00271 0.02748 0.01710 0.02005 168 3PZ -0.00006 -0.00022 0.00227 0.00126 0.00994 169 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 170 4YY 0.00000 -0.00013 0.00250 0.00198 0.00176 171 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 172 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 173 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 174 4YZ 0.00000 -0.00005 0.00070 0.00049 0.00060 175 23 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 176 2S 0.00000 -0.00001 -0.00007 0.00246 0.00699 177 2PX 0.00000 -0.00004 0.00254 0.00036 0.01028 178 2PY 0.00000 -0.00016 0.01085 0.01171 0.02142 179 2PZ 0.00000 -0.00003 0.00183 0.00191 0.00838 180 3S 0.00000 0.00084 -0.01345 0.00338 0.00721 181 3PX -0.00001 -0.00034 0.00354 -0.00326 0.01071 182 3PY 0.00000 -0.00271 0.02749 0.01710 0.02011 183 3PZ 0.00000 -0.00022 0.00225 0.00125 0.00992 184 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 185 4YY 0.00000 -0.00013 0.00251 0.00199 0.00177 186 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 187 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 188 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00011 189 4YZ 0.00000 -0.00005 0.00069 0.00048 0.00059 111 112 113 114 115 111 2PZ 0.42970 112 3S 0.00000 0.24011 113 3PX 0.00000 0.00000 0.06032 114 3PY 0.00000 0.00000 0.00000 0.02914 115 3PZ 0.08296 0.00000 0.00000 0.00000 0.06328 116 4XX 0.00000 0.00089 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00824 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00276 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 123 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 124 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00186 125 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 126 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 127 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 128 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00242 129 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 130 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 131 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 132 4YY -0.00001 -0.00007 -0.00016 0.00002 -0.00011 133 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 134 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 135 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 137 17 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 138 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 139 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00185 140 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 141 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 142 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 143 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00241 144 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 145 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 146 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 147 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 148 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 149 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 150 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 152 18 H 1S 0.09814 0.04421 0.00015 0.00000 0.04336 153 2S 0.05797 0.02767 0.00013 0.00000 0.02908 154 19 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 155 2S 0.00023 0.00113 0.00157 0.00097 0.00058 156 20 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 157 2S 0.00023 0.00113 0.00157 0.00097 0.00058 158 21 H 1S 0.01048 0.03990 0.04339 0.00000 0.00196 159 2S 0.00748 0.01835 0.03337 0.00000 0.00096 160 22 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 161 2S 0.00175 -0.01559 -0.00147 0.00074 -0.00096 162 2PX 0.00200 0.00190 -0.00010 0.00508 0.00244 163 2PY 0.00885 0.00984 0.00496 0.00112 0.00385 164 2PZ -0.00024 0.00082 0.00220 0.00453 0.00257 165 3S 0.00229 -0.05962 -0.00403 -0.00241 -0.00394 166 3PX 0.00134 0.00217 0.00069 0.00650 0.00387 167 3PY 0.01293 0.02269 0.00792 0.00003 0.00607 168 3PZ -0.00434 -0.00084 0.00348 0.00654 0.00787 169 4XX 0.00001 0.00026 -0.00037 -0.00011 -0.00012 170 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 171 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 172 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 173 4XZ 0.00003 0.00002 0.00005 -0.00001 0.00006 174 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 175 23 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 176 2S 0.00174 -0.01559 -0.00147 0.00074 -0.00096 177 2PX 0.00200 0.00190 -0.00010 0.00509 0.00243 178 2PY 0.00883 0.00984 0.00497 0.00112 0.00384 179 2PZ -0.00024 0.00081 0.00219 0.00453 0.00258 180 3S 0.00229 -0.05962 -0.00403 -0.00242 -0.00393 181 3PX 0.00133 0.00217 0.00070 0.00651 0.00386 182 3PY 0.01291 0.02270 0.00792 0.00003 0.00606 183 3PZ -0.00434 -0.00085 0.00347 0.00652 0.00789 184 4XX 0.00001 0.00026 -0.00037 -0.00012 -0.00012 185 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 186 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 187 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 188 4XZ 0.00004 0.00002 0.00005 -0.00001 0.00006 189 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00033 0.00328 118 4ZZ -0.00051 -0.00044 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 127 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 128 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 129 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 130 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 131 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 142 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 143 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 144 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 145 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00144 -0.00143 0.00892 0.00000 0.00030 153 2S -0.00511 -0.00293 0.00919 0.00000 0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 158 21 H 1S 0.00767 -0.00136 -0.00150 0.00000 0.00161 159 2S 0.00815 -0.00235 -0.00497 0.00000 0.00032 160 22 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 161 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 162 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 163 2PY 0.00018 -0.00034 -0.00002 0.00230 0.00089 164 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 165 3S -0.00136 0.00569 -0.00142 0.00082 0.00011 166 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 167 3PY 0.00060 -0.00061 -0.00002 0.00107 0.00063 168 3PZ 0.00139 0.00188 -0.00114 0.00089 0.00015 169 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 171 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 172 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 173 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 175 23 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 176 2S -0.00023 0.00173 -0.00019 0.00096 0.00020 177 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 178 2PY 0.00018 -0.00034 -0.00002 0.00231 0.00089 179 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 180 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 181 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 182 3PY 0.00060 -0.00060 -0.00003 0.00107 0.00063 183 3PZ 0.00139 0.00188 -0.00113 0.00089 0.00015 184 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 186 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 187 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S 0.00000 2.05292 123 2S 0.00000 -0.01378 0.33277 124 2PX 0.00002 0.00000 0.00000 0.34117 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42498 126 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.03308 0.22570 0.00000 0.00000 128 3PX 0.00001 0.00000 0.00000 0.08946 0.00000 129 3PY -0.00004 0.00000 0.00000 0.00000 0.06492 130 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00100 -0.00784 0.00000 0.00000 132 4YY 0.00000 -0.00140 0.00045 0.00000 0.00000 133 4ZZ 0.00000 -0.00111 -0.00521 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00062 0.00000 -0.00277 138 2S 0.00000 -0.00062 0.01362 0.00000 0.04240 139 2PX 0.00002 0.00000 0.00000 0.01277 0.00000 140 2PY 0.00000 -0.00277 0.04240 0.00000 0.09860 141 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00035 0.00827 0.00000 0.03481 143 3PX 0.00001 0.00000 0.00000 0.01836 0.00000 144 3PY -0.00004 -0.00002 0.01015 0.00000 0.01763 145 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00061 0.00000 -0.00170 147 4YY 0.00000 -0.00026 0.00344 0.00000 0.00304 148 4ZZ 0.00000 0.00000 -0.00059 0.00000 -0.00119 149 4XY 0.00000 0.00000 0.00000 0.00181 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00018 0.00001 154 19 H 1S 0.00000 -0.00238 0.03801 0.00906 0.04459 155 2S 0.00000 -0.00168 0.02002 0.00311 0.02484 156 20 H 1S 0.00000 0.00000 -0.00015 -0.00001 -0.00040 157 2S 0.00000 0.00020 -0.00317 -0.00025 -0.00563 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00016 0.00074 0.00003 160 22 O 1S -0.00003 0.00000 -0.00005 -0.00046 -0.00005 161 2S 0.00081 -0.00002 0.00089 0.00862 0.00146 162 2PX 0.00123 -0.00023 0.01233 0.02103 0.00675 163 2PY 0.00187 -0.00004 0.00223 0.00645 -0.00060 164 2PZ -0.00005 -0.00008 0.00346 0.01578 0.00228 165 3S 0.00066 0.00067 -0.00641 0.01284 -0.00336 166 3PX 0.00088 -0.00228 0.02482 0.01630 0.00821 167 3PY 0.00086 -0.00073 0.00670 0.01008 -0.00376 168 3PZ 0.00074 -0.00075 0.00585 0.01635 0.00301 169 4XX -0.00004 -0.00010 0.00141 -0.00071 0.00104 170 4YY 0.00014 -0.00001 0.00014 0.00063 0.00000 171 4ZZ 0.00000 0.00000 -0.00004 0.00012 0.00034 172 4XY 0.00007 -0.00008 0.00092 0.00112 0.00017 173 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 174 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 176 2S 0.00081 0.00000 -0.00002 -0.00004 -0.00006 177 2PX 0.00123 0.00000 -0.00003 0.00006 -0.00013 178 2PY 0.00187 0.00000 -0.00014 -0.00010 -0.00028 179 2PZ -0.00005 0.00000 0.00000 -0.00004 -0.00010 180 3S 0.00066 -0.00001 -0.00001 -0.00113 0.00107 181 3PX 0.00087 0.00003 -0.00068 0.00058 -0.00143 182 3PY 0.00086 0.00010 -0.00301 -0.00164 -0.00331 183 3PZ 0.00074 0.00000 -0.00001 -0.00089 -0.00141 184 4XX -0.00004 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00014 0.00000 -0.00003 -0.00002 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 187 4XY 0.00007 0.00000 0.00002 0.00002 0.00010 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 126 127 128 129 130 126 2PZ 0.38257 127 3S 0.00000 0.31732 128 3PX 0.00000 0.00000 0.09925 129 3PY 0.00000 0.00000 0.00000 0.05250 130 3PZ 0.10084 0.00000 0.00000 0.00000 0.10079 131 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00362 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00035 0.00000 -0.00001 0.00000 138 2S 0.00000 0.00827 0.00000 0.01015 0.00000 139 2PX 0.00000 0.00000 0.01836 0.00000 0.00000 140 2PY 0.00000 0.03482 0.00000 0.01763 0.00000 141 2PZ 0.01318 0.00000 0.00000 0.00000 0.02090 142 3S 0.00000 -0.02540 0.00000 -0.00581 0.00001 143 3PX 0.00000 0.00000 0.02338 0.00000 0.00000 144 3PY 0.00000 -0.00580 0.00000 0.00146 0.00000 145 3PZ 0.02090 -0.00001 0.00000 0.00000 0.03146 146 4XX 0.00000 -0.00116 0.00000 -0.00171 0.00000 147 4YY 0.00000 0.00356 0.00000 0.00131 0.00000 148 4ZZ 0.00000 -0.00183 0.00000 -0.00069 0.00000 149 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00223 0.00000 0.00000 0.00000 0.00110 152 18 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 153 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 154 19 H 1S 0.04673 0.05124 0.00404 0.01225 0.02206 155 2S 0.02930 0.02965 -0.00037 0.00788 0.02379 156 20 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 157 2S -0.00045 -0.01293 -0.00012 -0.00999 -0.00028 158 21 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 159 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 160 22 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 161 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 162 2PX 0.01644 0.00471 0.00139 0.00125 0.00397 163 2PY 0.00248 0.00326 -0.00022 0.00483 0.00030 164 2PZ 0.00093 0.00457 0.00770 0.00089 -0.00148 165 3S 0.00506 -0.06869 -0.00669 0.00313 -0.01216 166 3PX 0.01787 0.00390 -0.00058 0.00099 0.00298 167 3PY 0.00433 0.00896 -0.00057 0.01227 0.00081 168 3PZ -0.00308 0.01095 0.00930 0.00178 -0.00778 169 4XX 0.00144 0.00214 -0.00106 0.00054 0.00115 170 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 171 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 172 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 173 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 174 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 175 23 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 176 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 177 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 178 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 179 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 180 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 181 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 182 3PY -0.00028 -0.01632 0.00151 -0.01024 0.00234 183 3PZ -0.00040 0.00063 -0.00269 -0.00332 -0.00323 184 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 185 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 186 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 187 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00032 0.00119 133 4ZZ -0.00014 -0.00005 0.00147 134 4XY 0.00000 0.00000 0.00000 0.00154 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 138 2S -0.00061 0.00344 -0.00059 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00181 0.00000 140 2PY -0.00170 0.00304 -0.00119 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00116 0.00356 -0.00184 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00097 0.00000 144 3PY -0.00171 0.00131 -0.00069 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 -0.00002 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 154 19 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 155 2S -0.00268 0.00014 0.00239 0.00017 0.00010 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 0.00000 0.00001 160 22 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 161 2S 0.00152 -0.00016 -0.00001 0.00098 0.00127 162 2PX -0.00065 -0.00043 0.00088 0.00071 0.00313 163 2PY 0.00110 0.00014 0.00010 0.00022 0.00094 164 2PZ 0.00373 -0.00025 -0.00024 0.00101 -0.00018 165 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 166 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 167 3PY 0.00168 -0.00053 0.00019 0.00072 0.00067 168 3PZ 0.00590 -0.00084 -0.00159 0.00063 0.00019 169 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 170 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 171 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 172 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 173 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 174 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 181 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 182 3PY -0.00009 0.00034 0.00001 0.00016 -0.00003 183 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S 0.00000 2.05292 138 2S 0.00000 -0.01378 0.33277 139 2PX 0.00000 0.00000 0.00000 0.34116 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42503 141 2PZ 0.00223 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03308 0.22571 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.08945 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06493 145 3PZ 0.00110 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00100 -0.00784 0.00000 0.00000 147 4YY 0.00000 -0.00140 0.00046 0.00000 0.00000 148 4ZZ 0.00000 -0.00111 -0.00521 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00002 0.00018 0.00001 154 19 H 1S 0.00373 0.00000 -0.00015 -0.00001 -0.00040 155 2S 0.00067 0.00020 -0.00317 -0.00026 -0.00563 156 20 H 1S 0.00003 -0.00238 0.03801 0.00905 0.04465 157 2S 0.00019 -0.00168 0.02001 0.00310 0.02487 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00016 0.00074 0.00003 160 22 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 161 2S 0.00040 0.00000 -0.00002 -0.00004 -0.00006 162 2PX 0.00088 0.00000 -0.00003 0.00006 -0.00013 163 2PY 0.00011 0.00000 -0.00014 -0.00010 -0.00028 164 2PZ -0.00003 0.00000 0.00000 -0.00004 -0.00010 165 3S 0.00062 -0.00001 -0.00001 -0.00113 0.00107 166 3PX 0.00055 0.00003 -0.00068 0.00058 -0.00143 167 3PY 0.00036 0.00010 -0.00301 -0.00164 -0.00332 168 3PZ 0.00005 0.00000 0.00000 -0.00089 -0.00141 169 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00001 0.00000 -0.00003 -0.00002 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 4XY -0.00002 0.00000 0.00002 0.00002 0.00010 173 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 175 23 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 176 2S 0.00000 -0.00002 0.00089 0.00862 0.00146 177 2PX 0.00001 -0.00023 0.01233 0.02103 0.00673 178 2PY 0.00001 -0.00004 0.00222 0.00644 -0.00060 179 2PZ 0.00000 -0.00008 0.00346 0.01580 0.00228 180 3S 0.00001 0.00067 -0.00641 0.01284 -0.00336 181 3PX 0.00007 -0.00228 0.02482 0.01630 0.00819 182 3PY 0.00008 -0.00073 0.00669 0.01006 -0.00375 183 3PZ -0.00002 -0.00075 0.00586 0.01638 0.00300 184 4XX 0.00000 -0.00010 0.00141 -0.00071 0.00104 185 4YY 0.00000 -0.00001 0.00014 0.00063 0.00000 186 4ZZ 0.00000 0.00000 -0.00004 0.00013 0.00034 187 4XY 0.00000 -0.00008 0.00092 0.00112 0.00017 188 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 189 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 141 142 143 144 145 141 2PZ 0.38253 142 3S 0.00000 0.31736 143 3PX 0.00000 0.00000 0.09924 144 3PY 0.00000 0.00000 0.00000 0.05250 145 3PZ 0.10083 0.00000 0.00000 0.00000 0.10079 146 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00066 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00363 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 153 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 154 19 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 155 2S -0.00045 -0.01292 -0.00012 -0.00998 -0.00028 156 20 H 1S 0.04668 0.05124 0.00404 0.01227 0.02205 157 2S 0.02928 0.02964 -0.00037 0.00790 0.02378 158 21 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 159 2S -0.00002 -0.00009 0.00331 0.00026 -0.00055 160 22 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 161 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 162 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 163 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 164 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00044 165 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 166 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 167 3PY -0.00028 -0.01633 0.00151 -0.01025 0.00234 168 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 169 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 170 4YY 0.00002 -0.00058 0.00000 -0.00053 0.00016 171 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 172 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 175 23 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 176 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 177 2PX 0.01646 0.00471 0.00139 0.00125 0.00397 178 2PY 0.00247 0.00325 -0.00022 0.00484 0.00029 179 2PZ 0.00094 0.00458 0.00771 0.00089 -0.00148 180 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 181 3PX 0.01789 0.00389 -0.00058 0.00099 0.00298 182 3PY 0.00432 0.00894 -0.00057 0.01228 0.00080 183 3PZ -0.00307 0.01097 0.00932 0.00178 -0.00777 184 4XX 0.00145 0.00214 -0.00106 0.00054 0.00115 185 4YY 0.00029 0.00076 -0.00001 -0.00025 0.00026 186 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 187 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 188 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 189 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00032 0.00119 148 4ZZ -0.00014 -0.00005 0.00147 149 4XY 0.00000 0.00000 0.00000 0.00154 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 156 20 H 1S -0.00146 0.00013 0.00129 0.00087 0.00052 157 2S -0.00268 0.00014 0.00239 0.00017 0.00010 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00010 0.00001 0.00003 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 166 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 167 3PY -0.00009 0.00035 0.00001 0.00016 -0.00003 168 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 176 2S 0.00151 -0.00016 -0.00001 0.00097 0.00127 177 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 178 2PY 0.00109 0.00014 0.00010 0.00023 0.00094 179 2PZ 0.00374 -0.00025 -0.00025 0.00101 -0.00018 180 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 181 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 182 3PY 0.00167 -0.00053 0.00019 0.00072 0.00067 183 3PZ 0.00591 -0.00084 -0.00159 0.00062 0.00019 184 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 185 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 186 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 187 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 188 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 189 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S 0.00000 0.22308 153 2S 0.00000 0.11456 0.17390 154 19 H 1S 0.00003 0.00000 -0.00001 0.21633 155 2S 0.00019 -0.00001 -0.00033 0.10364 0.13905 156 20 H 1S 0.00373 0.00000 -0.00001 0.00000 -0.00015 157 2S 0.00067 -0.00001 -0.00033 -0.00015 -0.00131 158 21 H 1S 0.00000 -0.00058 -0.01033 0.00000 0.00000 159 2S -0.00001 -0.01052 -0.03824 0.00000 0.00007 160 22 O 1S 0.00000 0.00000 0.00004 0.00000 0.00015 161 2S 0.00000 -0.00004 -0.00057 -0.00006 -0.00219 162 2PX 0.00001 0.00002 0.00078 -0.00004 -0.00059 163 2PY 0.00001 -0.00003 -0.00108 -0.00001 -0.00015 164 2PZ 0.00000 -0.00024 -0.00659 -0.00014 -0.00327 165 3S 0.00001 -0.00168 -0.00387 -0.00289 -0.01224 166 3PX 0.00007 0.00059 0.00383 -0.00009 0.00107 167 3PY 0.00008 -0.00057 -0.00368 -0.00014 -0.00039 168 3PZ -0.00002 -0.00580 -0.02609 -0.00282 -0.01203 169 4XX 0.00000 -0.00001 -0.00022 0.00004 0.00008 170 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 171 4ZZ 0.00000 0.00008 0.00070 0.00006 0.00042 172 4XY 0.00000 0.00000 0.00002 0.00001 0.00003 173 4XZ 0.00000 0.00002 0.00005 0.00007 0.00010 174 4YZ 0.00000 0.00002 -0.00013 0.00001 0.00004 175 23 O 1S -0.00002 0.00000 0.00004 0.00000 0.00000 176 2S 0.00040 -0.00004 -0.00057 0.00000 0.00002 177 2PX 0.00088 0.00002 0.00078 0.00000 0.00007 178 2PY 0.00011 -0.00003 -0.00109 0.00000 0.00013 179 2PZ -0.00003 -0.00024 -0.00658 0.00000 0.00000 180 3S 0.00062 -0.00168 -0.00387 0.00001 0.00005 181 3PX 0.00055 0.00059 0.00383 0.00002 0.00060 182 3PY 0.00037 -0.00057 -0.00370 0.00003 0.00116 183 3PZ 0.00005 -0.00580 -0.02607 0.00000 -0.00002 184 4XX -0.00001 -0.00001 -0.00022 0.00000 0.00000 185 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 186 4ZZ 0.00000 0.00008 0.00070 0.00000 -0.00001 187 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 188 4XZ -0.00001 0.00002 0.00005 0.00000 0.00000 189 4YZ 0.00000 0.00002 -0.00013 0.00000 0.00000 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.10364 0.13906 158 21 H 1S 0.00000 0.00000 0.22324 159 2S 0.00000 0.00007 0.11443 0.16799 160 22 O 1S 0.00000 0.00000 0.00000 0.00005 2.07617 161 2S 0.00000 0.00002 -0.00005 -0.00099 -0.04172 162 2PX 0.00000 0.00007 -0.00021 -0.00515 0.00000 163 2PY 0.00000 0.00013 -0.00004 -0.00128 0.00000 164 2PZ 0.00000 0.00000 0.00002 0.00057 0.00000 165 3S 0.00001 0.00004 -0.00172 -0.00259 -0.04186 166 3PX 0.00002 0.00060 -0.00480 -0.02013 0.00000 167 3PY 0.00003 0.00116 -0.00061 -0.00400 0.00000 168 3PZ 0.00000 -0.00002 0.00046 0.00267 0.00000 169 4XX 0.00000 0.00000 0.00010 0.00073 -0.00052 170 4YY 0.00000 0.00002 0.00000 -0.00033 -0.00042 171 4ZZ 0.00000 -0.00001 -0.00001 -0.00020 -0.00044 172 4XY 0.00000 0.00000 0.00003 -0.00008 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 175 23 O 1S 0.00000 0.00015 0.00000 0.00005 0.00000 176 2S -0.00006 -0.00219 -0.00005 -0.00099 0.00000 177 2PX -0.00004 -0.00058 -0.00021 -0.00515 0.00000 178 2PY -0.00001 -0.00015 -0.00004 -0.00128 0.00000 179 2PZ -0.00014 -0.00327 0.00002 0.00057 0.00000 180 3S -0.00289 -0.01223 -0.00172 -0.00258 -0.00001 181 3PX -0.00009 0.00107 -0.00480 -0.02013 0.00000 182 3PY -0.00014 -0.00039 -0.00061 -0.00399 0.00002 183 3PZ -0.00282 -0.01203 0.00046 0.00267 0.00000 184 4XX 0.00004 0.00008 0.00010 0.00073 0.00000 185 4YY 0.00000 0.00015 0.00000 -0.00033 0.00000 186 4ZZ 0.00006 0.00042 -0.00001 -0.00020 0.00000 187 4XY 0.00001 0.00003 0.00003 -0.00008 0.00000 188 4XZ 0.00007 0.00010 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00004 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.50326 162 2PX 0.00000 0.62835 163 2PY 0.00000 0.00000 0.65654 164 2PZ 0.00000 0.00000 0.00000 0.73530 165 3S 0.45924 0.00000 0.00000 0.00000 0.77281 166 3PX 0.00000 0.19520 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21215 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24568 0.00000 169 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 170 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 171 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00007 0.00000 -0.00094 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00033 0.00000 -0.00094 0.00000 0.00578 181 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 182 3PY -0.00053 0.00000 -0.00573 0.00000 -0.00440 183 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00025 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.25204 167 3PY 0.00000 0.27436 168 3PZ 0.00000 0.00000 0.33508 169 4XX 0.00000 0.00000 0.00000 0.00095 170 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00573 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 180 3S 0.00000 -0.00440 0.00000 -0.00001 -0.00025 181 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02410 0.00000 -0.00008 0.00004 183 3PZ 0.00000 0.00000 0.00110 0.00000 0.00000 184 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00004 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00000 0.00152 173 4XZ 0.00000 0.00000 0.00048 174 4YZ 0.00000 0.00000 0.00000 0.00141 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07617 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04172 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04186 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00052 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50326 177 2PX 0.00000 0.62837 178 2PY 0.00000 0.00000 0.65648 179 2PZ 0.00000 0.00000 0.00000 0.73533 180 3S 0.45924 0.00000 0.00000 0.00000 0.77284 181 3PX 0.00000 0.19522 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21212 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24569 0.00000 184 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 185 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 186 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.25208 182 3PY 0.00000 0.27431 183 3PZ 0.00000 0.00000 0.33509 184 4XX 0.00000 0.00000 0.00000 0.00095 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00000 0.00152 188 4XZ 0.00000 0.00000 0.00049 189 4YZ 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70497 3 2PX 0.62056 4 2PY 0.74793 5 2PZ 0.71274 6 3S 0.50201 7 3PX 0.40155 8 3PY 0.19985 9 3PZ 0.21555 10 4XX -0.01877 11 4YY 0.00145 12 4ZZ 0.00194 13 4XY 0.00682 14 4XZ 0.00540 15 4YZ 0.01181 16 2 C 1S 1.99202 17 2S 0.70498 18 2PX 0.62051 19 2PY 0.74794 20 2PZ 0.71276 21 3S 0.50198 22 3PX 0.40156 23 3PY 0.19983 24 3PZ 0.21555 25 4XX -0.01878 26 4YY 0.00145 27 4ZZ 0.00195 28 4XY 0.00682 29 4XZ 0.00540 30 4YZ 0.01181 31 3 C 1S 1.99276 32 2S 0.70020 33 2PX 0.62538 34 2PY 0.72148 35 2PZ 0.68656 36 3S 0.59460 37 3PX 0.30072 38 3PY 0.25805 39 3PZ 0.26724 40 4XX -0.01312 41 4YY 0.01113 42 4ZZ -0.00681 43 4XY 0.00435 44 4XZ 0.00835 45 4YZ 0.00663 46 4 C 1S 1.99276 47 2S 0.70021 48 2PX 0.62546 49 2PY 0.72145 50 2PZ 0.68651 51 3S 0.59460 52 3PX 0.30057 53 3PY 0.25809 54 3PZ 0.26735 55 4XX -0.01311 56 4YY 0.01112 57 4ZZ -0.00682 58 4XY 0.00435 59 4XZ 0.00835 60 4YZ 0.00663 61 5 H 1S 0.53330 62 2S 0.34519 63 6 H 1S 0.53330 64 2S 0.34519 65 7 H 1S 0.53323 66 2S 0.33865 67 8 H 1S 0.53324 68 2S 0.33864 69 9 C 1S 1.99221 70 2S 0.68115 71 2PX 0.70431 72 2PY 0.68831 73 2PZ 0.70883 74 3S 0.58526 75 3PX 0.30527 76 3PY 0.26734 77 3PZ 0.31049 78 4XX 0.00286 79 4YY -0.00231 80 4ZZ 0.00533 81 4XY 0.00730 82 4XZ 0.00597 83 4YZ 0.00732 84 10 H 1S 0.53124 85 2S 0.34275 86 11 H 1S 0.52576 87 2S 0.32935 88 12 C 1S 1.99221 89 2S 0.68115 90 2PX 0.70428 91 2PY 0.68832 92 2PZ 0.70887 93 3S 0.58525 94 3PX 0.30525 95 3PY 0.26732 96 3PZ 0.31052 97 4XX 0.00285 98 4YY -0.00231 99 4ZZ 0.00532 100 4XY 0.00728 101 4XZ 0.00599 102 4YZ 0.00733 103 13 H 1S 0.52576 104 2S 0.32934 105 14 H 1S 0.53124 106 2S 0.34272 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73151 112 3S 0.46943 113 3PX 0.23153 114 3PY 0.10868 115 3PZ 0.24868 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59065 125 2PY 0.75210 126 2PZ 0.65207 127 3S 0.49973 128 3PX 0.22995 129 3PY 0.17294 130 3PZ 0.28464 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70388 139 2PX 0.59063 140 2PY 0.75217 141 2PZ 0.65200 142 3S 0.49973 143 3PX 0.22994 144 3PY 0.17297 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31008 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91388 163 2PY 0.95087 164 2PZ 1.03254 165 3S 1.02312 166 3PX 0.50560 167 3PY 0.56740 168 3PZ 0.59990 169 4XX 0.00219 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91391 178 2PY 0.95080 179 2PZ 1.03258 180 3S 1.02314 181 3PX 0.50564 182 3PY 0.56733 183 3PZ 0.59993 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00787 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882670 0.551336 -0.040463 0.528018 0.368952 -0.050672 2 C 0.551336 4.882552 0.528054 -0.040491 -0.050670 0.368950 3 C -0.040463 0.528054 5.034166 -0.023548 0.005936 -0.050515 4 C 0.528018 -0.040491 -0.023548 5.034188 -0.050522 0.005938 5 H 0.368952 -0.050670 0.005936 -0.050522 0.612714 -0.007235 6 H -0.050672 0.368950 -0.050515 0.005938 -0.007235 0.612713 7 H 0.006847 -0.036890 0.361981 0.000278 -0.000140 -0.007365 8 H -0.036895 0.006847 0.000278 0.361979 -0.007364 -0.000140 9 C -0.029318 -0.024932 0.365920 -0.038494 -0.000131 0.005178 10 H 0.000772 0.004047 -0.039191 0.002014 0.000015 -0.000175 11 H 0.002360 -0.006279 -0.033010 0.002080 0.000006 -0.000024 12 C -0.024941 -0.029290 -0.038516 0.365892 0.005176 -0.000132 13 H -0.006303 0.002372 0.002065 -0.033042 -0.000024 0.000005 14 H 0.004051 0.000770 0.002025 -0.039127 -0.000175 0.000015 15 C -0.000109 -0.000108 0.000365 0.000363 -0.000236 -0.000234 16 C -0.021689 -0.036078 -0.012651 0.159035 0.000658 0.000523 17 C -0.036077 -0.021716 0.159059 -0.012629 0.000524 0.000656 18 H -0.000761 -0.000767 0.001402 0.001403 0.001130 0.001126 19 H 0.000168 0.001386 0.002269 -0.034821 -0.000176 0.000013 20 H 0.001387 0.000168 -0.034846 0.002268 0.000013 -0.000176 21 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 22 O 0.003094 0.002951 -0.000165 -0.032962 0.000094 -0.000046 23 O 0.002957 0.003099 -0.032962 -0.000168 -0.000046 0.000095 7 8 9 10 11 12 1 C 0.006847 -0.036895 -0.029318 0.000772 0.002360 -0.024941 2 C -0.036890 0.006847 -0.024932 0.004047 -0.006279 -0.029290 3 C 0.361981 0.000278 0.365920 -0.039191 -0.033010 -0.038516 4 C 0.000278 0.361979 -0.038494 0.002014 0.002080 0.365892 5 H -0.000140 -0.007364 -0.000131 0.000015 0.000006 0.005176 6 H -0.007365 -0.000140 0.005178 -0.000175 -0.000024 -0.000132 7 H 0.607351 -0.000004 -0.051176 -0.001357 -0.000902 0.005493 8 H -0.000004 0.607337 0.005493 -0.000179 -0.000119 -0.051165 9 C -0.051176 0.005493 5.086107 0.358999 0.363283 0.334338 10 H -0.001357 -0.000179 0.358999 0.627335 -0.042692 -0.030677 11 H -0.000902 -0.000119 0.363283 -0.042692 0.608927 -0.035430 12 C 0.005493 -0.051165 0.334338 -0.030677 -0.035430 5.086028 13 H -0.000119 -0.000892 -0.035448 0.004910 -0.011028 0.363296 14 H -0.000179 -0.001373 -0.030677 -0.012257 0.004900 0.359026 15 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 C 0.001638 -0.014490 -0.012982 0.000642 0.000494 -0.025135 17 C -0.014485 0.001637 -0.025138 -0.006442 0.002910 -0.012975 18 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 19 H -0.000062 -0.000545 0.000141 -0.000588 0.000025 -0.002537 20 H -0.000545 -0.000062 -0.002562 0.008646 -0.000344 0.000143 21 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 22 O -0.000020 0.001671 0.000256 -0.000005 -0.000001 0.000866 23 O 0.001667 -0.000020 0.000864 0.000187 -0.000042 0.000257 13 14 15 16 17 18 1 C -0.006303 0.004051 -0.000109 -0.021689 -0.036077 -0.000761 2 C 0.002372 0.000770 -0.000108 -0.036078 -0.021716 -0.000767 3 C 0.002065 0.002025 0.000365 -0.012651 0.159059 0.001402 4 C -0.033042 -0.039127 0.000363 0.159035 -0.012629 0.001403 5 H -0.000024 -0.000175 -0.000236 0.000658 0.000524 0.001130 6 H 0.000005 0.000015 -0.000234 0.000523 0.000656 0.001126 7 H -0.000119 -0.000179 -0.000118 0.001638 -0.014485 -0.000006 8 H -0.000892 -0.001373 -0.000118 -0.014490 0.001637 -0.000006 9 C -0.035448 -0.030677 -0.000034 -0.012982 -0.025138 -0.000039 10 H 0.004910 -0.012257 -0.000011 0.000642 -0.006442 -0.000003 11 H -0.011028 0.004900 0.000001 0.000494 0.002910 0.000002 12 C 0.363296 0.359026 -0.000034 -0.025135 -0.012975 -0.000039 13 H 0.608938 -0.042675 0.000001 0.002908 0.000493 0.000002 14 H -0.042675 0.627208 -0.000011 -0.006410 0.000640 -0.000003 15 C 0.000001 -0.000011 4.669254 -0.053338 -0.053340 0.361531 16 C 0.002908 -0.006410 -0.053338 4.931976 0.471539 0.003748 17 C 0.000493 0.000640 -0.053340 0.471539 4.932006 0.003751 18 H 0.000002 -0.000003 0.361531 0.003748 0.003751 0.626089 19 H -0.000343 0.008611 0.005552 0.367996 -0.040672 -0.000345 20 H 0.000025 -0.000584 0.005552 -0.040677 0.367979 -0.000344 21 H 0.000000 0.000000 0.355661 0.004159 0.004157 -0.059681 22 O -0.000042 0.000186 0.250645 0.226609 -0.036313 -0.044659 23 O -0.000001 -0.000005 0.250634 -0.036302 0.226593 -0.044659 19 20 21 22 23 1 C 0.000168 0.001387 0.000462 0.003094 0.002957 2 C 0.001386 0.000168 0.000462 0.002951 0.003099 3 C 0.002269 -0.034846 -0.000134 -0.000165 -0.032962 4 C -0.034821 0.002268 -0.000134 -0.032962 -0.000168 5 H -0.000176 0.000013 -0.000005 0.000094 -0.000046 6 H 0.000013 -0.000176 -0.000005 -0.000046 0.000095 7 H -0.000062 -0.000545 0.000001 -0.000020 0.001667 8 H -0.000545 -0.000062 0.000001 0.001671 -0.000020 9 C 0.000141 -0.002562 0.000005 0.000256 0.000864 10 H -0.000588 0.008646 0.000000 -0.000005 0.000187 11 H 0.000025 -0.000344 0.000000 -0.000001 -0.000042 12 C -0.002537 0.000143 0.000005 0.000866 0.000257 13 H -0.000343 0.000025 0.000000 -0.000042 -0.000001 14 H 0.008611 -0.000584 0.000000 0.000186 -0.000005 15 C 0.005552 0.005552 0.355661 0.250645 0.250634 16 C 0.367996 -0.040677 0.004159 0.226609 -0.036302 17 C -0.040672 0.367979 0.004157 -0.036313 0.226593 18 H -0.000345 -0.000344 -0.059681 -0.044659 -0.044659 19 H 0.562652 -0.001618 0.000066 -0.034815 0.002059 20 H -0.001618 0.562663 0.000066 0.002058 -0.034804 21 H 0.000066 0.000066 0.620087 -0.037545 -0.037543 22 O -0.034815 0.002058 -0.037545 8.234579 -0.040873 23 O 0.002059 -0.034804 -0.037543 -0.040873 8.234595 Mulliken charges: 1 1 C -0.105843 2 C -0.105773 3 C -0.157519 4 C -0.157521 5 H 0.121505 6 H 0.121507 7 H 0.128112 8 H 0.128126 9 C -0.269653 10 H 0.126010 11 H 0.144884 12 C -0.269649 13 H 0.144902 14 H 0.126045 15 C 0.208129 16 C 0.087827 17 C 0.087842 18 H 0.151127 19 H 0.165586 20 H 0.165593 21 H 0.149913 22 O -0.495565 23 O -0.495583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015662 2 C 0.015733 3 C -0.029407 4 C -0.029395 9 C 0.001241 12 C 0.001297 15 C 0.509168 16 C 0.253413 17 C 0.253435 22 O -0.495565 23 O -0.495583 APT charges: 1 1 C -0.497425 2 C -0.497424 3 C -0.482231 4 C -0.482077 5 H 0.489188 6 H 0.489253 7 H 0.466559 8 H 0.466462 9 C -0.945727 10 H 0.407521 11 H 0.558281 12 C -0.946072 13 H 0.558060 14 H 0.408018 15 C -0.524152 16 C -0.353761 17 C -0.353752 18 H 0.304448 19 H 0.483223 20 H 0.483206 21 H 0.634380 22 O -0.333006 23 O -0.332971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008237 2 C -0.008170 3 C -0.015672 4 C -0.015615 9 C 0.020074 12 C 0.020006 15 C 0.414676 16 C 0.129463 17 C 0.129454 22 O -0.333006 23 O -0.332971 Electronic spatial extent (au): = 1410.9392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6245 YY= -66.2820 ZZ= -62.7805 XY= 0.0013 XZ= -3.8739 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0622 YY= -1.7196 ZZ= 1.7818 XY= 0.0013 XZ= -3.8739 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3725 YYY= 0.0042 ZZZ= -3.1489 XYY= 4.3875 XXY= -0.0022 XXZ= 2.3017 XZZ= -9.8004 YZZ= -0.0022 YYZ= -2.9603 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7477 YYYY= -455.1797 ZZZZ= -374.2009 XXXY= 0.0167 XXXZ= -9.5912 YYYX= 0.0040 YYYZ= 0.0033 ZZZX= -10.5901 ZZZY= 0.0154 XXYY= -266.3903 XXZZ= -239.5972 YYZZ= -133.3007 XXYZ= -0.0056 YYXZ= -2.6231 ZZXY= -0.0050 N-N= 6.585972290330D+02 E-N=-2.482263503002D+03 KE= 4.957891006102D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163911 29.027129 2 O -19.163903 29.027151 3 O -10.286459 15.889739 4 O -10.242677 15.882572 5 O -10.242142 15.893708 6 O -10.187133 15.882868 7 O -10.187125 15.888108 8 O -10.186835 15.885240 9 O -10.186670 15.891351 10 O -10.168967 15.876890 11 O -10.168459 15.886273 12 O -1.082301 2.281194 13 O -0.993388 2.765553 14 O -0.837182 1.387769 15 O -0.757764 1.701626 16 O -0.738127 1.479138 17 O -0.733938 1.508622 18 O -0.638595 1.878906 19 O -0.608257 1.658056 20 O -0.605053 1.474621 21 O -0.588935 1.404256 22 O -0.528066 1.220414 23 O -0.500991 1.094755 24 O -0.491874 1.131459 25 O -0.473672 1.379814 26 O -0.455839 1.073709 27 O -0.443112 1.579175 28 O -0.425375 1.499326 29 O -0.410449 1.463094 30 O -0.399146 1.225072 31 O -0.392702 1.412572 32 O -0.383718 1.619317 33 O -0.360423 1.478007 34 O -0.355802 1.406760 35 O -0.342292 2.175961 36 O -0.331821 1.831892 37 O -0.323121 1.599471 38 O -0.319422 1.390278 39 O -0.273361 1.543090 40 O -0.198833 1.476942 41 O -0.186861 1.722672 42 V 0.005904 1.530577 43 V 0.019112 1.559310 44 V 0.078060 0.905438 45 V 0.101099 1.301740 46 V 0.106970 1.765897 47 V 0.113309 0.960013 48 V 0.129689 1.413009 49 V 0.136533 1.020808 50 V 0.141417 1.650366 51 V 0.145589 1.327009 52 V 0.165782 1.506821 53 V 0.171158 1.266027 54 V 0.177463 2.081767 55 V 0.186045 1.325607 56 V 0.193992 1.257291 57 V 0.201055 1.189957 58 V 0.204916 1.857567 59 V 0.242641 1.294989 60 V 0.243556 1.344042 61 V 0.246196 1.479870 62 V 0.309017 1.659780 63 V 0.313276 1.479131 64 V 0.327753 1.969999 65 V 0.360831 2.360539 66 V 0.434738 1.985499 67 V 0.467522 1.773573 68 V 0.477483 1.914319 69 V 0.497646 1.772819 70 V 0.506203 2.037593 71 V 0.524937 2.185184 72 V 0.535786 2.539133 73 V 0.537509 1.838538 74 V 0.567295 1.920577 75 V 0.568550 2.043380 76 V 0.577410 1.970487 77 V 0.583389 2.334129 78 V 0.604438 2.045955 79 V 0.641484 2.022159 80 V 0.652261 2.614616 81 V 0.659468 2.489341 82 V 0.688220 2.482707 83 V 0.702201 2.264460 84 V 0.726612 2.406915 85 V 0.744900 2.523331 86 V 0.774367 2.631379 87 V 0.775894 2.353662 88 V 0.801067 2.693052 89 V 0.816248 2.476525 90 V 0.837215 2.554470 91 V 0.837932 2.585310 92 V 0.848561 2.560617 93 V 0.848782 2.764741 94 V 0.863250 2.746010 95 V 0.864888 2.527387 96 V 0.880503 2.371759 97 V 0.884233 2.798206 98 V 0.892384 2.698862 99 V 0.893268 2.452527 100 V 0.907808 2.747421 101 V 0.938229 2.572200 102 V 0.944825 2.524443 103 V 0.954400 2.755094 104 V 0.962560 2.530033 105 V 0.982510 2.441647 106 V 1.029848 2.689991 107 V 1.064497 2.450780 108 V 1.086238 2.994161 109 V 1.122032 2.877349 110 V 1.144914 2.503455 111 V 1.147215 2.553732 112 V 1.196581 2.585875 113 V 1.224650 2.451440 114 V 1.231722 2.877161 115 V 1.245483 2.478148 116 V 1.297430 2.511400 117 V 1.344885 2.607402 118 V 1.374643 3.124133 119 V 1.431221 2.578068 120 V 1.440085 2.656679 121 V 1.463573 2.576134 122 V 1.476305 2.705402 123 V 1.480422 2.654405 124 V 1.543882 2.793731 125 V 1.580715 2.915774 126 V 1.633083 2.802572 127 V 1.652826 2.866671 128 V 1.657439 2.802550 129 V 1.710530 2.860744 130 V 1.726724 2.975182 131 V 1.756270 2.871112 132 V 1.763780 3.101066 133 V 1.787071 3.000109 134 V 1.854144 3.079430 135 V 1.867198 3.244119 136 V 1.890517 3.359394 137 V 1.904226 3.244803 138 V 1.937029 3.850725 139 V 1.971081 3.351349 140 V 1.985201 3.390080 141 V 1.994291 3.626846 142 V 2.016983 3.348490 143 V 2.027837 3.710618 144 V 2.029056 3.573579 145 V 2.070532 3.515269 146 V 2.094900 3.415728 147 V 2.120237 3.509932 148 V 2.152109 3.660042 149 V 2.172342 3.668554 150 V 2.198733 3.524822 151 V 2.241598 3.550237 152 V 2.248881 3.642890 153 V 2.288158 3.666962 154 V 2.297455 3.636222 155 V 2.319309 3.622345 156 V 2.328072 3.671455 157 V 2.367121 3.733025 158 V 2.407000 3.698384 159 V 2.410557 3.830594 160 V 2.447957 3.862733 161 V 2.458518 3.838706 162 V 2.462212 3.861144 163 V 2.514995 3.921320 164 V 2.548400 4.010317 165 V 2.594698 4.321081 166 V 2.632907 4.380392 167 V 2.658532 4.255561 168 V 2.685532 4.264841 169 V 2.695456 4.394508 170 V 2.700879 4.328760 171 V 2.735165 4.248731 172 V 2.755518 4.280759 173 V 2.839768 4.447563 174 V 2.853369 4.626952 175 V 2.869586 4.634583 176 V 2.939316 4.756089 177 V 3.125335 4.954449 178 V 3.133016 4.821317 179 V 4.015988 10.859615 180 V 4.118451 10.602786 181 V 4.151361 10.153208 182 V 4.247210 10.260351 183 V 4.287168 10.375005 184 V 4.389986 10.568917 185 V 4.421279 10.507522 186 V 4.464721 10.424680 187 V 4.521881 10.546682 188 V 4.645684 10.712731 189 V 4.892607 11.636190 Total kinetic energy from orbitals= 4.957891006102D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.809 0.000 173.598 16.425 -0.003 165.686 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004966219 0.015248067 0.013694208 2 6 0.004983366 -0.015246965 0.013697451 3 6 -0.011006306 -0.001647873 -0.018235922 4 6 -0.011009309 0.001657591 -0.018252011 5 1 -0.001479900 -0.000388321 -0.000140998 6 1 -0.001479980 0.000388228 -0.000144395 7 1 0.001645613 0.000149282 0.003607360 8 1 0.001652853 -0.000160324 0.003616264 9 6 0.014034755 0.008924721 -0.000124284 10 1 -0.000757990 0.000228993 0.004955058 11 1 -0.005671183 -0.002521383 -0.003743274 12 6 0.014055158 -0.008919923 -0.000085087 13 1 -0.005674877 0.002511701 -0.003760081 14 1 -0.000774747 -0.000220113 0.004948584 15 6 0.022880085 0.000003884 -0.021292018 16 6 -0.004304635 -0.014618380 0.020468585 17 6 -0.004302351 0.014617577 0.020463383 18 1 -0.008497923 0.000000385 -0.002826107 19 1 -0.000357112 0.003916863 -0.011773148 20 1 -0.000368928 -0.003913321 -0.011764806 21 1 -0.000564565 -0.000002975 0.007630758 22 8 -0.003994726 0.018071568 -0.000458676 23 8 -0.003973515 -0.018079282 -0.000480846 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880085 RMS 0.009293884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483847 RMS 0.003590715 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07204 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18652 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37417 0.38794 0.39131 Eigenvalues --- 0.41547 0.41728 0.43886 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.55187 0.55185 -0.18637 0.18631 0.14238 D79 R21 D6 D12 D9 1 -0.14232 -0.13193 -0.12186 0.12183 -0.12042 RFO step: Lambda0=4.209032275D-03 Lambda=-1.19709497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931360 RMS(Int)= 0.00049677 Iteration 2 RMS(Cart)= 0.00048876 RMS(Int)= 0.00016082 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.01156 0.00000 0.00278 0.00249 2.66316 R2 2.62356 0.01191 0.00000 -0.00450 -0.00464 2.61892 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61893 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 R7 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R8 4.04792 0.00085 0.00000 0.18369 0.18381 4.23173 R9 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05758 R10 2.85366 0.00361 0.00000 0.00565 0.00561 2.85926 R11 4.04821 0.00084 0.00000 0.18347 0.18359 4.23180 R12 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07930 R13 2.10001 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R14 2.91502 0.00339 0.00000 0.01879 0.01867 2.93369 R15 2.10006 -0.00712 0.00000 -0.01747 -0.01747 2.08258 R16 2.08943 -0.00451 0.00000 -0.01016 -0.01016 2.07927 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74590 -0.01548 0.00000 -0.04372 -0.04352 2.70238 R20 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R21 2.64436 0.00246 0.00000 -0.02292 -0.02276 2.62160 R22 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R23 2.66726 -0.00892 0.00000 -0.03075 -0.03084 2.63642 R24 2.02814 0.00529 0.00000 0.00886 0.00886 2.03699 R25 2.66727 -0.00894 0.00000 -0.03080 -0.03089 2.63638 A1 2.06023 -0.00030 0.00000 0.00495 0.00479 2.06502 A2 2.09695 0.00015 0.00000 -0.00215 -0.00226 2.09468 A3 2.10994 -0.00011 0.00000 -0.00751 -0.00759 2.10235 A4 2.06028 -0.00030 0.00000 0.00496 0.00480 2.06508 A5 2.09694 0.00015 0.00000 -0.00215 -0.00227 2.09467 A6 2.10989 -0.00012 0.00000 -0.00752 -0.00761 2.10229 A7 2.09652 -0.00077 0.00000 -0.00754 -0.00769 2.08884 A8 2.09462 0.00006 0.00000 0.00586 0.00600 2.10063 A9 1.70221 0.00253 0.00000 0.00322 0.00323 1.70544 A10 2.01598 -0.00078 0.00000 0.00429 0.00428 2.02026 A11 1.71236 0.00001 0.00000 0.00308 0.00327 1.71563 A12 1.66215 0.00101 0.00000 -0.01268 -0.01285 1.64930 A13 2.09662 -0.00076 0.00000 -0.00755 -0.00770 2.08892 A14 2.09436 0.00006 0.00000 0.00586 0.00601 2.10037 A15 1.70221 0.00253 0.00000 0.00326 0.00327 1.70548 A16 2.01610 -0.00078 0.00000 0.00427 0.00425 2.02035 A17 1.71211 0.00002 0.00000 0.00312 0.00331 1.71542 A18 1.66251 0.00101 0.00000 -0.01267 -0.01283 1.64967 A19 1.93888 -0.00149 0.00000 -0.00833 -0.00826 1.93062 A20 1.87882 0.00169 0.00000 0.00319 0.00325 1.88207 A21 1.96890 -0.00151 0.00000 -0.00033 -0.00053 1.96836 A22 1.83852 -0.00054 0.00000 -0.00058 -0.00061 1.83792 A23 1.92711 0.00171 0.00000 0.00920 0.00919 1.93630 A24 1.90607 0.00023 0.00000 -0.00331 -0.00317 1.90290 A25 1.96891 -0.00150 0.00000 -0.00030 -0.00051 1.96840 A26 1.87863 0.00169 0.00000 0.00320 0.00326 1.88189 A27 1.93904 -0.00149 0.00000 -0.00837 -0.00830 1.93074 A28 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90285 A29 1.92716 0.00171 0.00000 0.00917 0.00916 1.93631 A30 1.83855 -0.00054 0.00000 -0.00056 -0.00059 1.83797 A31 2.03079 -0.00764 0.00000 -0.07381 -0.07373 1.95706 A32 1.89742 0.00171 0.00000 0.01536 0.01505 1.91247 A33 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A34 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A35 1.88612 0.00076 0.00000 0.01879 0.01840 1.90453 A36 1.85873 0.00363 0.00000 0.01216 0.01207 1.87080 A37 1.88257 -0.00061 0.00000 -0.00884 -0.00863 1.87394 A38 1.53314 0.00226 0.00000 0.00139 0.00055 1.53369 A39 1.77877 0.00557 0.00000 0.01671 0.01663 1.79540 A40 2.29960 -0.00319 0.00000 -0.03818 -0.03826 2.26133 A41 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A42 1.94730 0.00302 0.00000 0.03837 0.03850 1.98579 A43 1.88251 -0.00061 0.00000 -0.00886 -0.00864 1.87387 A44 1.53300 0.00226 0.00000 0.00133 0.00049 1.53350 A45 1.77903 0.00557 0.00000 0.01672 0.01664 1.79566 A46 2.29952 -0.00319 0.00000 -0.03812 -0.03820 2.26131 A47 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90476 A48 1.94736 0.00302 0.00000 0.03836 0.03848 1.98585 A49 1.86977 0.00119 0.00000 -0.00282 -0.00282 1.86695 A50 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86696 D1 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D2 2.95189 -0.00155 0.00000 -0.02833 -0.02846 2.92343 D3 -2.95147 0.00154 0.00000 0.02833 0.02846 -2.92301 D4 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D5 -2.95050 -0.00061 0.00000 -0.01026 -0.01021 -2.96071 D6 0.61847 0.00354 0.00000 -0.01814 -0.01811 0.60036 D7 -1.13634 0.00079 0.00000 -0.00661 -0.00640 -1.14274 D8 -0.00028 -0.00214 0.00000 -0.03817 -0.03816 -0.03845 D9 -2.71450 0.00202 0.00000 -0.04605 -0.04606 -2.76056 D10 1.81388 -0.00074 0.00000 -0.03451 -0.03435 1.77952 D11 2.95068 0.00061 0.00000 0.01011 0.01006 2.96074 D12 -0.61819 -0.00355 0.00000 0.01810 0.01806 -0.60013 D13 1.13626 -0.00079 0.00000 0.00652 0.00632 1.14258 D14 0.00049 0.00214 0.00000 0.03806 0.03806 0.03855 D15 2.71480 -0.00202 0.00000 0.04605 0.04606 2.76087 D16 -1.81393 0.00074 0.00000 0.03448 0.03432 -1.77961 D17 2.76206 0.00298 0.00000 -0.01337 -0.01341 2.74865 D18 -1.51662 0.00251 0.00000 -0.01665 -0.01665 -1.53328 D19 0.58747 0.00301 0.00000 -0.01883 -0.01875 0.56872 D20 -0.78793 -0.00100 0.00000 -0.00856 -0.00856 -0.79649 D21 1.21657 -0.00147 0.00000 -0.01183 -0.01180 1.20477 D22 -2.96253 -0.00097 0.00000 -0.01401 -0.01389 -2.97642 D23 0.98493 -0.00062 0.00000 -0.01069 -0.01060 0.97433 D24 2.98943 -0.00109 0.00000 -0.01396 -0.01385 2.97558 D25 -1.18967 -0.00059 0.00000 -0.01614 -0.01594 -1.20561 D26 -0.99966 0.00063 0.00000 0.00377 0.00367 -0.99600 D27 2.95407 0.00331 0.00000 0.04668 0.04662 3.00069 D28 1.00628 -0.00050 0.00000 0.00644 0.00620 1.01248 D29 -3.12925 0.00079 0.00000 0.01005 0.01004 -3.11921 D30 0.82449 0.00347 0.00000 0.05295 0.05299 0.87748 D31 -1.12330 -0.00034 0.00000 0.01271 0.01257 -1.11073 D32 1.11654 0.00138 0.00000 0.00772 0.00773 1.12427 D33 -1.21291 0.00406 0.00000 0.05062 0.05069 -1.16223 D34 3.12248 0.00025 0.00000 0.01038 0.01026 3.13275 D35 -0.58930 -0.00301 0.00000 0.01886 0.01878 -0.57052 D36 1.51458 -0.00251 0.00000 0.01673 0.01674 1.53132 D37 -2.76409 -0.00298 0.00000 0.01347 0.01351 -2.75059 D38 2.96078 0.00097 0.00000 0.01415 0.01403 2.97482 D39 -1.21851 0.00147 0.00000 0.01202 0.01199 -1.20653 D40 0.78599 0.00101 0.00000 0.00876 0.00875 0.79475 D41 1.18800 0.00059 0.00000 0.01623 0.01603 1.20403 D42 -2.99130 0.00109 0.00000 0.01410 0.01398 -2.97732 D43 -0.98679 0.00062 0.00000 0.01084 0.01075 -0.97604 D44 0.99904 -0.00063 0.00000 -0.00383 -0.00372 0.99532 D45 -2.95453 -0.00331 0.00000 -0.04677 -0.04672 -3.00126 D46 -1.00679 0.00050 0.00000 -0.00651 -0.00627 -1.01307 D47 3.12867 -0.00079 0.00000 -0.01010 -0.01008 3.11858 D48 -0.82491 -0.00347 0.00000 -0.05304 -0.05309 -0.87800 D49 1.12283 0.00034 0.00000 -0.01278 -0.01264 1.11020 D50 -1.11697 -0.00138 0.00000 -0.00779 -0.00779 -1.12477 D51 1.21264 -0.00406 0.00000 -0.05073 -0.05080 1.16184 D52 -3.12281 -0.00025 0.00000 -0.01047 -0.01034 -3.13315 D53 0.00120 0.00000 0.00000 -0.00001 -0.00001 0.00119 D54 -2.08695 -0.00132 0.00000 -0.00161 -0.00165 -2.08860 D55 2.18248 -0.00176 0.00000 -0.00419 -0.00426 2.17822 D56 -2.17981 0.00176 0.00000 0.00410 0.00417 -2.17564 D57 2.01522 0.00044 0.00000 0.00250 0.00254 2.01776 D58 0.00146 0.00000 0.00000 -0.00007 -0.00007 0.00138 D59 2.08963 0.00132 0.00000 0.00154 0.00158 2.09121 D60 0.00148 0.00000 0.00000 -0.00006 -0.00006 0.00142 D61 -2.01228 -0.00044 0.00000 -0.00264 -0.00267 -2.01495 D62 -1.88890 -0.00396 0.00000 -0.05223 -0.05245 -1.94135 D63 2.17557 0.00393 0.00000 0.01704 0.01732 2.19289 D64 0.15272 0.00084 0.00000 -0.02007 -0.02008 0.13264 D65 1.88897 0.00396 0.00000 0.05226 0.05248 1.94145 D66 -2.17550 -0.00393 0.00000 -0.01703 -0.01731 -2.19280 D67 -0.15265 -0.00084 0.00000 0.02009 0.02009 -0.13255 D68 0.00039 0.00000 0.00000 0.00003 0.00002 0.00041 D69 1.80779 0.00092 0.00000 -0.02772 -0.02739 1.78041 D70 -1.91981 -0.00472 0.00000 -0.01438 -0.01433 -1.93414 D71 -1.80732 -0.00091 0.00000 0.02771 0.02738 -1.77993 D72 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D73 2.55567 -0.00563 0.00000 0.01331 0.01303 2.56870 D74 1.92031 0.00472 0.00000 0.01443 0.01438 1.93469 D75 -2.55547 0.00564 0.00000 -0.01331 -0.01303 -2.56850 D76 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D77 1.89178 0.00059 0.00000 0.01089 0.01098 1.90275 D78 -0.09661 -0.00019 0.00000 0.01344 0.01335 -0.08326 D79 -2.77855 0.00602 0.00000 0.02793 0.02802 -2.75053 D80 -1.89202 -0.00059 0.00000 -0.01092 -0.01101 -1.90302 D81 0.09643 0.00019 0.00000 -0.01349 -0.01340 0.08304 D82 2.77833 -0.00602 0.00000 -0.02790 -0.02799 2.75034 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190920 0.001800 NO RMS Displacement 0.039269 0.001200 NO Predicted change in Energy=-4.010384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656635 -0.704662 1.485614 2 6 0 0.656909 0.704622 1.485690 3 6 0 1.032411 1.362080 0.324910 4 6 0 1.032187 -1.362062 0.324827 5 1 0 0.179609 -1.248401 2.297052 6 1 0 0.180230 1.248450 2.297273 7 1 0 0.880931 2.437057 0.241043 8 1 0 0.880346 -2.436957 0.240650 9 6 0 2.098263 0.776181 -0.575113 10 1 0 2.000222 1.168975 -1.598247 11 1 0 3.076783 1.135937 -0.217927 12 6 0 2.098734 -0.776259 -0.574427 13 1 0 3.076985 -1.135060 -0.215522 14 1 0 2.002350 -1.170024 -1.597327 15 6 0 -2.441775 -0.000310 0.278549 16 6 0 -0.672399 -0.693383 -0.964378 17 6 0 -0.672559 0.693909 -0.963982 18 1 0 -2.338670 -0.000669 1.370519 19 1 0 -0.319821 -1.379713 -1.717082 20 1 0 -0.320179 1.380734 -1.716333 21 1 0 -3.493621 -0.000274 -0.037763 22 8 0 -1.789294 -1.151019 -0.264723 23 8 0 -1.789442 1.150885 -0.263917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409284 0.000000 3 C 2.399972 1.385880 0.000000 4 C 1.385872 2.399921 2.724142 0.000000 5 H 1.087032 2.168046 3.381010 2.151623 0.000000 6 H 2.168040 1.087032 2.151590 3.380998 2.496851 7 H 3.386690 2.144915 1.088833 3.803053 4.278040 8 H 2.144955 3.386676 3.803013 1.088825 2.476386 9 C 2.918524 2.515856 1.513062 2.553134 4.003686 10 H 3.850447 3.395700 2.161591 3.322868 4.932717 11 H 3.485251 2.990675 2.127268 3.273371 4.517057 12 C 2.515660 2.918210 2.553104 1.513058 3.485878 13 H 2.989515 3.483579 3.272316 2.127135 3.836752 14 H 3.395886 3.850910 3.323752 2.161659 4.300549 15 C 3.399010 3.399406 3.732054 3.731612 3.536064 16 C 2.787278 3.118382 2.965395 2.239374 3.416268 17 C 3.118217 2.787201 2.239334 2.965502 3.890129 18 H 3.079075 3.079641 3.783460 3.782795 2.959227 19 H 3.415615 3.944135 3.676369 2.449006 4.047214 20 H 3.944047 3.415373 2.448779 3.676705 4.823836 21 H 4.476770 4.477129 4.740517 4.740135 4.527891 22 O 3.040639 3.534297 3.824311 2.890132 3.232453 23 O 3.533724 3.040543 2.890359 3.824018 4.023965 6 7 8 9 10 6 H 0.000000 7 H 2.476257 0.000000 8 H 4.278094 4.874015 0.000000 9 C 3.486042 2.215066 3.531721 0.000000 10 H 4.300437 2.498766 4.199811 1.100319 0.000000 11 H 3.837827 2.593325 4.219028 1.102047 1.750816 12 C 4.003344 3.531775 2.215115 1.552441 2.200420 13 H 4.515135 4.217952 2.593887 2.177164 2.894809 14 H 4.933260 4.200979 2.498434 2.200418 2.339000 15 C 3.536886 4.120989 4.120095 4.684402 4.961948 16 C 3.890508 3.696692 2.627387 3.160335 3.318595 17 C 3.416218 2.627544 3.696616 2.799186 2.787784 18 H 2.960410 4.193335 4.192155 4.906664 5.385873 19 H 4.824141 4.454638 2.528019 3.434982 3.448556 20 H 4.046843 2.527806 4.454864 2.741665 2.333034 21 H 4.528673 5.015478 5.014631 5.671048 5.829628 22 O 4.024960 4.501133 3.005996 4.350119 4.639083 23 O 3.232463 3.006679 4.500551 3.918098 4.017750 11 12 13 14 15 11 H 0.000000 12 C 2.177192 0.000000 13 H 2.270998 1.102055 0.000000 14 H 2.893892 1.100303 1.750842 0.000000 15 C 5.656150 4.684644 5.655836 4.963607 0.000000 16 C 4.237920 2.799662 3.848862 2.789640 2.270663 17 C 3.848319 3.161204 4.238442 3.321221 2.270671 18 H 5.756923 4.906618 5.756013 5.387017 1.096828 19 H 4.484739 2.742120 3.721938 2.334692 3.223040 20 H 3.720819 3.436234 4.485796 3.451763 3.223043 21 H 6.670356 5.671383 6.670247 5.831488 1.098377 22 O 5.376901 3.918305 4.866553 4.019049 1.430038 23 O 4.866465 4.350656 5.376801 4.641366 1.430055 16 17 18 19 20 16 C 0.000000 17 C 1.387291 0.000000 18 H 2.950941 2.950976 0.000000 19 H 1.077926 2.234164 3.938374 0.000000 20 H 2.234157 1.077930 3.938431 2.760448 0.000000 21 H 3.049312 3.049288 1.821311 3.846553 3.846494 22 O 1.395135 2.267117 2.073436 2.078700 3.267299 23 O 2.267102 1.395115 2.073430 3.267323 2.078720 21 22 23 21 H 0.000000 22 O 2.068927 0.000000 23 O 2.068946 2.301904 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.700169 -0.704613 1.465552 2 6 0 0.700490 0.704672 1.465554 3 6 0 1.042500 1.362063 0.294432 4 6 0 1.042185 -1.362079 0.294481 5 1 0 0.246642 -1.248299 2.290389 6 1 0 0.247350 1.248552 2.290476 7 1 0 0.888707 2.437043 0.214903 8 1 0 0.887952 -2.436972 0.214753 9 6 0 2.082026 0.776089 -0.635824 10 1 0 1.954635 1.168839 -1.655736 11 1 0 3.070419 1.135827 -0.306924 12 6 0 2.082466 -0.776352 -0.635080 13 1 0 3.070616 -1.135169 -0.304421 14 1 0 1.956712 -1.170160 -1.654770 15 6 0 -2.431629 -0.000211 0.347998 16 6 0 -0.698727 -0.693400 -0.945233 17 6 0 -0.698830 0.693891 -0.944897 18 1 0 -2.297183 -0.000524 1.436554 19 1 0 -0.367948 -1.379776 -1.707727 20 1 0 -0.368195 1.380671 -1.707096 21 1 0 -3.492130 -0.000154 0.062046 22 8 0 -1.795067 -1.150967 -0.213748 23 8 0 -1.795117 1.150937 -0.213045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376428 1.0404064 0.9659392 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9112982335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000024 -0.013857 0.000014 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121476 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002925891 0.004702426 0.004929639 2 6 0.002933200 -0.004702300 0.004932329 3 6 -0.004609423 -0.000725563 -0.006791793 4 6 -0.004614563 0.000731651 -0.006799211 5 1 -0.000908576 -0.000056564 -0.000292906 6 1 -0.000908577 0.000057036 -0.000293916 7 1 0.000903112 0.000170108 0.001924124 8 1 0.000907862 -0.000174154 0.001930573 9 6 0.004715078 0.002879087 0.000212213 10 1 -0.000428965 0.000037733 0.001383180 11 1 -0.001478837 -0.000608378 -0.001107677 12 6 0.004722259 -0.002879033 0.000224447 13 1 -0.001478999 0.000603884 -0.001114824 14 1 -0.000437623 -0.000033287 0.001380594 15 6 0.005959135 0.000002290 -0.006580737 16 6 -0.000438247 -0.006633284 0.006945968 17 6 -0.000440408 0.006628831 0.006943931 18 1 -0.002963333 0.000000223 -0.000670209 19 1 -0.000157999 0.002437121 -0.004635357 20 1 -0.000162444 -0.002433883 -0.004633412 21 1 -0.000466565 -0.000000998 0.002489269 22 8 -0.001787957 0.004424811 -0.000186665 23 8 -0.001784021 -0.004427758 -0.000189559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945968 RMS 0.003207050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886332 RMS 0.001174018 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04018 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18649 0.19101 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32138 0.32741 0.33970 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41544 0.41744 0.43866 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.55902 0.55902 -0.17963 0.17957 0.14577 D79 R21 D6 D12 D9 1 -0.14572 -0.12717 -0.11964 0.11961 -0.11607 RFO step: Lambda0=5.889778244D-04 Lambda=-2.36830105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504604 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053742 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00349 0.00000 0.00356 0.00346 2.66662 R2 2.61892 0.00389 0.00000 -0.00447 -0.00452 2.61440 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61893 0.00389 0.00000 -0.00450 -0.00455 2.61438 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R7 2.85927 0.00121 0.00000 0.00297 0.00296 2.86223 R8 4.23173 0.00086 0.00000 0.11079 0.11082 4.34255 R9 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85926 0.00121 0.00000 0.00298 0.00297 2.86224 R11 4.23180 0.00085 0.00000 0.11026 0.11030 4.34210 R12 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07547 R13 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07629 R14 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R15 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07927 -0.00123 0.00000 -0.00382 -0.00382 2.07545 R17 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70238 -0.00359 0.00000 -0.01188 -0.01184 2.69054 R20 2.70241 -0.00359 0.00000 -0.01187 -0.01183 2.69059 R21 2.62160 0.00190 0.00000 -0.00995 -0.00988 2.61172 R22 2.03698 0.00163 0.00000 0.00460 0.00460 2.04159 R23 2.63642 -0.00146 0.00000 -0.01136 -0.01138 2.62505 R24 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R25 2.63638 -0.00146 0.00000 -0.01139 -0.01141 2.62498 A1 2.06502 -0.00011 0.00000 0.00317 0.00311 2.06813 A2 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09118 A3 2.10235 -0.00008 0.00000 -0.00573 -0.00589 2.09646 A4 2.06508 -0.00011 0.00000 0.00317 0.00311 2.06819 A5 2.09467 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10229 -0.00008 0.00000 -0.00572 -0.00589 2.09640 A7 2.08884 -0.00032 0.00000 -0.00967 -0.00977 2.07907 A8 2.10063 -0.00010 0.00000 0.00308 0.00314 2.10377 A9 1.70544 0.00112 0.00000 0.00239 0.00241 1.70786 A10 2.02026 -0.00020 0.00000 0.00409 0.00412 2.02438 A11 1.71563 0.00007 0.00000 0.01322 0.01330 1.72893 A12 1.64930 0.00032 0.00000 -0.00910 -0.00918 1.64012 A13 2.08892 -0.00032 0.00000 -0.00973 -0.00983 2.07909 A14 2.10037 -0.00011 0.00000 0.00313 0.00319 2.10355 A15 1.70548 0.00113 0.00000 0.00250 0.00253 1.70802 A16 2.02035 -0.00020 0.00000 0.00404 0.00408 2.02443 A17 1.71542 0.00007 0.00000 0.01328 0.01337 1.72880 A18 1.64967 0.00032 0.00000 -0.00914 -0.00923 1.64045 A19 1.93062 -0.00058 0.00000 -0.00578 -0.00575 1.92487 A20 1.88207 0.00060 0.00000 0.00298 0.00301 1.88508 A21 1.96836 -0.00044 0.00000 0.00027 0.00019 1.96855 A22 1.83792 -0.00014 0.00000 0.00029 0.00028 1.83820 A23 1.93630 0.00055 0.00000 0.00178 0.00178 1.93808 A24 1.90290 0.00005 0.00000 0.00061 0.00065 1.90355 A25 1.96840 -0.00044 0.00000 0.00025 0.00017 1.96857 A26 1.88189 0.00060 0.00000 0.00304 0.00306 1.88496 A27 1.93074 -0.00058 0.00000 -0.00583 -0.00580 1.92494 A28 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A29 1.93631 0.00054 0.00000 0.00175 0.00175 1.93807 A30 1.83797 -0.00013 0.00000 0.00030 0.00029 1.83826 A31 1.95706 -0.00267 0.00000 -0.03495 -0.03494 1.92212 A32 1.91247 0.00062 0.00000 0.00443 0.00447 1.91694 A33 1.91244 0.00062 0.00000 0.00441 0.00445 1.91689 A34 1.90452 0.00032 0.00000 0.00996 0.00990 1.91442 A35 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A36 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87394 -0.00033 0.00000 -0.00518 -0.00511 1.86883 A38 1.53369 0.00095 0.00000 0.01035 0.01000 1.54369 A39 1.79540 0.00235 0.00000 0.01206 0.01206 1.80746 A40 2.26133 -0.00151 0.00000 -0.03796 -0.03793 2.22341 A41 1.90476 -0.00104 0.00000 0.00227 0.00214 1.90690 A42 1.98579 0.00117 0.00000 0.02801 0.02794 2.01373 A43 1.87387 -0.00034 0.00000 -0.00525 -0.00518 1.86869 A44 1.53350 0.00095 0.00000 0.01025 0.00989 1.54338 A45 1.79566 0.00236 0.00000 0.01201 0.01201 1.80767 A46 2.26131 -0.00151 0.00000 -0.03786 -0.03782 2.22349 A47 1.90476 -0.00104 0.00000 0.00229 0.00215 1.90691 A48 1.98585 0.00117 0.00000 0.02801 0.02795 2.01379 A49 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 0.00025 0.00000 0.00000 -0.00008 -0.00008 0.00017 D2 2.92343 -0.00073 0.00000 -0.03069 -0.03075 2.89268 D3 -2.92301 0.00073 0.00000 0.03056 0.03062 -2.89238 D4 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D5 -2.96071 -0.00040 0.00000 -0.01798 -0.01791 -2.97862 D6 0.60036 0.00134 0.00000 -0.01196 -0.01195 0.58841 D7 -1.14274 0.00029 0.00000 -0.00343 -0.00335 -1.14609 D8 -0.03845 -0.00112 0.00000 -0.04844 -0.04839 -0.08684 D9 -2.76056 0.00062 0.00000 -0.04242 -0.04243 -2.80299 D10 1.77952 -0.00043 0.00000 -0.03389 -0.03383 1.74569 D11 2.96074 0.00040 0.00000 0.01781 0.01775 2.97848 D12 -0.60013 -0.00134 0.00000 0.01196 0.01195 -0.58818 D13 1.14258 -0.00029 0.00000 0.00340 0.00332 1.14590 D14 0.03855 0.00112 0.00000 0.04824 0.04819 0.08674 D15 2.76087 -0.00062 0.00000 0.04239 0.04240 2.80327 D16 -1.77961 0.00043 0.00000 0.03383 0.03377 -1.74584 D17 2.74865 0.00111 0.00000 -0.01397 -0.01397 2.73468 D18 -1.53328 0.00098 0.00000 -0.01499 -0.01499 -1.54826 D19 0.56872 0.00117 0.00000 -0.01204 -0.01202 0.55670 D20 -0.79649 -0.00059 0.00000 -0.02277 -0.02279 -0.81928 D21 1.20477 -0.00072 0.00000 -0.02380 -0.02381 1.18096 D22 -2.97642 -0.00053 0.00000 -0.02085 -0.02084 -2.99726 D23 0.97433 -0.00039 0.00000 -0.01181 -0.01178 0.96255 D24 2.97558 -0.00052 0.00000 -0.01283 -0.01279 2.96279 D25 -1.20561 -0.00033 0.00000 -0.00988 -0.00983 -1.21543 D26 -0.99600 0.00027 0.00000 0.00272 0.00269 -0.99331 D27 3.00069 0.00161 0.00000 0.04053 0.04052 3.04122 D28 1.01248 0.00004 0.00000 0.00862 0.00845 1.02093 D29 -3.11921 0.00031 0.00000 0.00889 0.00887 -3.11034 D30 0.87748 0.00164 0.00000 0.04669 0.04671 0.92419 D31 -1.11073 0.00007 0.00000 0.01479 0.01463 -1.09610 D32 1.12427 0.00043 0.00000 0.00441 0.00442 1.12869 D33 -1.16223 0.00176 0.00000 0.04222 0.04226 -1.11996 D34 3.13275 0.00020 0.00000 0.01031 0.01019 -3.14025 D35 -0.57052 -0.00117 0.00000 0.01238 0.01236 -0.55816 D36 1.53132 -0.00098 0.00000 0.01540 0.01539 1.54671 D37 -2.75059 -0.00111 0.00000 0.01440 0.01440 -2.73619 D38 2.97482 0.00053 0.00000 0.02136 0.02135 2.99616 D39 -1.20653 0.00072 0.00000 0.02437 0.02438 -1.18215 D40 0.79475 0.00059 0.00000 0.02337 0.02339 0.81813 D41 1.20403 0.00033 0.00000 0.01034 0.01029 1.21432 D42 -2.97732 0.00052 0.00000 0.01336 0.01332 -2.96399 D43 -0.97604 0.00039 0.00000 0.01236 0.01233 -0.96371 D44 0.99532 -0.00028 0.00000 -0.00276 -0.00273 0.99259 D45 -3.00126 -0.00161 0.00000 -0.04063 -0.04062 -3.04188 D46 -1.01307 -0.00004 0.00000 -0.00870 -0.00853 -1.02159 D47 3.11858 -0.00031 0.00000 -0.00894 -0.00892 3.10966 D48 -0.87800 -0.00164 0.00000 -0.04681 -0.04682 -0.92481 D49 1.11020 -0.00007 0.00000 -0.01488 -0.01472 1.09547 D50 -1.12477 -0.00043 0.00000 -0.00451 -0.00452 -1.12929 D51 1.16184 -0.00176 0.00000 -0.04237 -0.04242 1.11943 D52 -3.13315 -0.00020 0.00000 -0.01045 -0.01032 3.13971 D53 0.00119 0.00000 0.00000 -0.00023 -0.00023 0.00096 D54 -2.08860 -0.00050 0.00000 -0.00466 -0.00466 -2.09326 D55 2.17822 -0.00068 0.00000 -0.00639 -0.00641 2.17181 D56 -2.17564 0.00067 0.00000 0.00583 0.00585 -2.16979 D57 2.01776 0.00017 0.00000 0.00140 0.00142 2.01918 D58 0.00138 0.00000 0.00000 -0.00033 -0.00033 0.00106 D59 2.09121 0.00050 0.00000 0.00411 0.00412 2.09533 D60 0.00142 0.00000 0.00000 -0.00031 -0.00031 0.00111 D61 -2.01495 -0.00017 0.00000 -0.00205 -0.00206 -2.01701 D62 -1.94135 -0.00147 0.00000 -0.06282 -0.06280 -2.00415 D63 2.19289 0.00124 0.00000 -0.02875 -0.02871 2.16418 D64 0.13264 0.00015 0.00000 -0.05043 -0.05043 0.08221 D65 1.94145 0.00147 0.00000 0.06289 0.06287 2.00432 D66 -2.19280 -0.00124 0.00000 0.02880 0.02876 -2.16404 D67 -0.13255 -0.00015 0.00000 0.05048 0.05048 -0.08208 D68 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D69 1.78041 0.00026 0.00000 -0.00928 -0.00923 1.77117 D70 -1.93414 -0.00207 0.00000 -0.01238 -0.01234 -1.94648 D71 -1.77993 -0.00026 0.00000 0.00916 0.00912 -1.77082 D72 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D73 2.56870 -0.00233 0.00000 -0.00323 -0.00324 2.56547 D74 1.93469 0.00207 0.00000 0.01248 0.01244 1.94713 D75 -2.56850 0.00234 0.00000 0.00319 0.00320 -2.56530 D76 0.00014 0.00000 0.00000 0.00009 0.00009 0.00023 D77 1.90275 0.00032 0.00000 0.03269 0.03266 1.93541 D78 -0.08326 -0.00001 0.00000 0.03185 0.03174 -0.05152 D79 -2.75053 0.00275 0.00000 0.05693 0.05720 -2.69333 D80 -1.90302 -0.00032 0.00000 -0.03274 -0.03271 -1.93573 D81 0.08304 0.00001 0.00000 -0.03199 -0.03189 0.05115 D82 2.75034 -0.00275 0.00000 -0.05685 -0.05711 2.69323 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217449 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-9.746662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705854 -0.705496 1.509633 2 6 0 0.706146 0.705621 1.509690 3 6 0 1.065808 1.365702 0.348256 4 6 0 1.065461 -1.365563 0.348165 5 1 0 0.213065 -1.246122 2.314272 6 1 0 0.213676 1.246375 2.314439 7 1 0 0.923762 2.443382 0.285564 8 1 0 0.923131 -2.443195 0.285323 9 6 0 2.110264 0.778902 -0.578500 10 1 0 1.981408 1.172912 -1.595551 11 1 0 3.095510 1.138095 -0.250671 12 6 0 2.110568 -0.778946 -0.577978 13 1 0 3.095595 -1.137520 -0.248813 14 1 0 1.982939 -1.173670 -1.594898 15 6 0 -2.486563 -0.000391 0.242058 16 6 0 -0.701360 -0.690832 -0.956709 17 6 0 -0.701593 0.691229 -0.956383 18 1 0 -2.453739 -0.000733 1.338776 19 1 0 -0.338929 -1.346650 -1.734994 20 1 0 -0.339356 1.347603 -1.734283 21 1 0 -3.530026 -0.000367 -0.105363 22 8 0 -1.813296 -1.149329 -0.261713 23 8 0 -1.813486 1.149029 -0.260933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411117 0.000000 3 C 2.401712 1.383471 0.000000 4 C 1.383479 2.401676 2.731265 0.000000 5 H 1.087457 2.167898 3.378463 2.146258 0.000000 6 H 2.167891 1.087457 2.146216 3.378460 2.492498 7 H 3.385449 2.136740 1.088808 3.812094 4.270034 8 H 2.136760 3.385439 3.812088 1.088806 2.460450 9 C 2.921661 2.517430 1.514628 2.559111 4.008518 10 H 3.846768 3.389274 2.157285 3.325785 4.926001 11 H 3.493988 2.999161 2.128428 3.278415 4.535627 12 C 2.517287 2.921420 2.559091 1.514631 3.490542 13 H 2.998272 3.492702 3.277597 2.128339 3.858780 14 H 3.389432 3.847129 3.326468 2.157333 4.291773 15 C 3.506486 3.506954 3.807470 3.806813 3.624073 16 C 2.839597 3.164534 3.009178 2.297741 3.441487 17 C 3.164330 2.839621 2.297978 3.009106 3.909874 18 H 3.241745 3.242378 3.903266 3.902415 3.100714 19 H 3.468466 3.978941 3.697306 2.512413 4.087952 20 H 3.978778 3.468224 2.512327 3.697482 4.839771 21 H 4.587821 4.588242 4.815974 4.815386 4.627879 22 O 3.111394 3.595315 3.871264 2.950585 3.278903 23 O 3.594613 3.111311 2.950999 3.870725 4.058982 6 7 8 9 10 6 H 0.000000 7 H 2.460362 0.000000 8 H 4.270079 4.886578 0.000000 9 C 3.490655 2.219209 3.540817 0.000000 10 H 4.291654 2.504257 4.211160 1.098290 0.000000 11 H 3.859595 2.589944 4.222814 1.098727 1.746751 12 C 4.008267 3.540849 2.219239 1.557848 2.204969 13 H 4.534167 4.221999 2.590306 2.179964 2.897104 14 H 4.926442 4.212014 2.504020 2.204952 2.346583 15 C 3.624980 4.195739 4.194661 4.734071 4.971540 16 C 3.910304 3.742668 2.693027 3.195057 3.328499 17 C 3.441538 2.693371 3.742483 2.838490 2.799831 18 H 3.101983 4.300054 4.298679 5.011377 5.445939 19 H 4.840151 4.476761 2.622382 3.442963 3.428062 20 H 4.087572 2.622209 4.476923 2.767652 2.331461 21 H 4.628727 5.095190 5.094179 5.713492 5.828649 22 O 4.060120 4.549568 3.075935 4.383235 4.644535 23 O 3.278933 3.076773 4.548796 3.953942 4.022810 11 12 13 14 15 11 H 0.000000 12 C 2.179974 0.000000 13 H 2.275616 1.098728 0.000000 14 H 2.896381 1.098282 1.746784 0.000000 15 C 5.718257 4.734154 5.717910 4.972669 0.000000 16 C 4.273136 2.838686 3.888124 2.801050 2.258473 17 C 3.887893 3.195756 4.273595 3.330506 2.258476 18 H 5.883658 5.011233 5.882842 5.446681 1.097209 19 H 4.491386 2.767853 3.748123 2.332514 3.214573 20 H 3.747440 3.444035 4.492365 3.430642 3.214577 21 H 6.724205 5.713654 6.724027 5.829935 1.099780 22 O 5.415608 3.953974 4.908922 4.023602 1.423774 23 O 4.909019 4.383583 5.415489 4.646207 1.423797 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 2.969229 2.969272 0.000000 19 H 1.080361 2.211496 3.966355 0.000000 20 H 2.211535 1.080357 3.966399 2.694254 0.000000 21 H 3.033625 3.033574 1.801092 3.827698 3.827634 22 O 1.389115 2.259669 2.071474 2.093621 3.252020 23 O 2.259650 1.389077 2.071460 3.252013 2.093621 21 22 23 21 H 0.000000 22 O 2.071647 0.000000 23 O 2.071672 2.298358 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.771696 -0.705237 1.471917 2 6 0 0.772127 0.705879 1.471651 3 6 0 1.080082 1.365673 0.295289 4 6 0 1.079466 -1.365591 0.295811 5 1 0 0.314960 -1.245638 2.297701 6 1 0 0.315820 1.246859 2.297296 7 1 0 0.935504 2.443355 0.238711 8 1 0 0.934390 -2.443222 0.239568 9 6 0 2.082428 0.778563 -0.676669 10 1 0 1.908710 1.172369 -1.687105 11 1 0 3.081256 1.137722 -0.392859 12 6 0 2.082603 -0.779284 -0.675821 13 1 0 3.081202 -1.137893 -0.390509 14 1 0 1.910041 -1.174213 -1.686007 15 6 0 -2.473640 -0.000064 0.346763 16 6 0 -0.743326 -0.690952 -0.929711 17 6 0 -0.743410 0.691109 -0.929677 18 1 0 -2.392295 -0.000174 1.440953 19 1 0 -0.415770 -1.346976 -1.723134 20 1 0 -0.415904 1.347278 -1.722996 21 1 0 -3.531461 -0.000003 0.045879 22 8 0 -1.823447 -1.149182 -0.186069 23 8 0 -1.823380 1.149177 -0.185784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282001 1.0116471 0.9431854 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1551473747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000091 -0.008539 0.000027 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149321 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393376 0.000458173 0.000591261 2 6 0.000393046 -0.000458014 0.000595254 3 6 -0.000534685 -0.000002626 -0.000933803 4 6 -0.000535236 0.000003438 -0.000930744 5 1 0.000031459 0.000000527 0.000053048 6 1 0.000031123 -0.000000552 0.000052672 7 1 0.000219878 0.000046192 0.000260187 8 1 0.000220246 -0.000046348 0.000261099 9 6 0.000501264 0.000109387 0.000202191 10 1 -0.000089155 -0.000018784 0.000022640 11 1 0.000049506 0.000021084 -0.000073626 12 6 0.000499929 -0.000109068 0.000202261 13 1 0.000050299 -0.000022712 -0.000076298 14 1 -0.000091813 0.000020318 0.000022757 15 6 -0.000491528 0.000000446 0.000082403 16 6 0.000664043 -0.001223818 0.000485956 17 6 0.000666370 0.001222396 0.000489347 18 1 -0.000191528 0.000000063 -0.000208574 19 1 -0.000238849 0.000254592 -0.000522986 20 1 -0.000239968 -0.000254541 -0.000523973 21 1 -0.000063257 0.000000048 -0.000240763 22 8 -0.000620742 0.000157914 0.000094805 23 8 -0.000623776 -0.000158114 0.000094886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223818 RMS 0.000399421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849080 RMS 0.000235268 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37503 0.38794 0.39115 Eigenvalues --- 0.41539 0.41739 0.43851 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56211 0.56202 -0.17465 0.17459 0.15434 D79 R21 D6 D12 D19 1 -0.15432 -0.12448 -0.11766 0.11762 -0.11198 RFO step: Lambda0=7.275220616D-06 Lambda=-1.89130268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395795 RMS(Int)= 0.00047475 Iteration 2 RMS(Cart)= 0.00056911 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.61440 0.00051 0.00000 -0.00041 -0.00043 2.61396 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61405 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00018 0.00000 0.00068 0.00070 2.86294 R8 4.34255 0.00051 0.00000 0.02029 0.02028 4.36283 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00018 0.00000 0.00060 0.00062 2.86286 R11 4.34210 0.00050 0.00000 0.02229 0.02228 4.36438 R12 2.07547 -0.00002 0.00000 0.00004 0.00004 2.07551 R13 2.07629 0.00003 0.00000 0.00012 0.00012 2.07641 R14 2.94391 0.00000 0.00000 0.00065 0.00071 2.94462 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R16 2.07545 -0.00002 0.00000 0.00007 0.00007 2.07552 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69054 0.00007 0.00000 0.00006 0.00004 2.69058 R20 2.69059 0.00007 0.00000 -0.00011 -0.00012 2.69046 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00086 0.00086 2.04245 R23 2.62505 0.00072 0.00000 0.00061 0.00061 2.62566 R24 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R25 2.62498 0.00072 0.00000 0.00088 0.00089 2.62587 A1 2.06813 0.00000 0.00000 0.00073 0.00075 2.06888 A2 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A3 2.09646 0.00003 0.00000 0.00030 0.00029 2.09675 A4 2.06819 0.00000 0.00000 0.00057 0.00059 2.06878 A5 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09071 A6 2.09640 0.00003 0.00000 0.00040 0.00039 2.09679 A7 2.07907 -0.00001 0.00000 -0.00176 -0.00180 2.07727 A8 2.10377 -0.00013 0.00000 0.00001 0.00001 2.10377 A9 1.70786 0.00034 0.00000 0.00001 0.00004 1.70790 A10 2.02438 0.00000 0.00000 -0.00024 -0.00021 2.02417 A11 1.72893 -0.00001 0.00000 0.00562 0.00563 1.73456 A12 1.64012 -0.00002 0.00000 -0.00067 -0.00071 1.63941 A13 2.07909 -0.00001 0.00000 -0.00175 -0.00178 2.07731 A14 2.10355 -0.00013 0.00000 0.00044 0.00043 2.10399 A15 1.70802 0.00034 0.00000 -0.00051 -0.00047 1.70754 A16 2.02443 0.00000 0.00000 -0.00023 -0.00020 2.02423 A17 1.72880 -0.00001 0.00000 0.00575 0.00576 1.73455 A18 1.64045 -0.00002 0.00000 -0.00134 -0.00139 1.63906 A19 1.92487 -0.00007 0.00000 -0.00132 -0.00131 1.92356 A20 1.88508 0.00007 0.00000 0.00071 0.00072 1.88580 A21 1.96855 0.00000 0.00000 0.00045 0.00043 1.96899 A22 1.83820 0.00000 0.00000 0.00002 0.00002 1.83822 A23 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A24 1.90355 -0.00002 0.00000 0.00128 0.00127 1.90482 A25 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A26 1.88496 0.00007 0.00000 0.00092 0.00093 1.88588 A27 1.92494 -0.00007 0.00000 -0.00140 -0.00140 1.92354 A28 1.90353 -0.00002 0.00000 0.00126 0.00126 1.90479 A29 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A30 1.83826 0.00000 0.00000 -0.00009 -0.00009 1.83817 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91694 0.00009 0.00000 -0.00188 -0.00172 1.91522 A33 1.91689 0.00009 0.00000 -0.00172 -0.00155 1.91534 A34 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86883 -0.00012 0.00000 -0.00142 -0.00141 1.86742 A38 1.54369 -0.00001 0.00000 0.00324 0.00320 1.54688 A39 1.80746 0.00078 0.00000 0.00158 0.00170 1.80915 A40 2.22341 -0.00006 0.00000 -0.00581 -0.00575 2.21766 A41 1.90690 -0.00029 0.00000 0.00037 0.00015 1.90705 A42 2.01373 0.00004 0.00000 0.00368 0.00379 2.01752 A43 1.86869 -0.00012 0.00000 -0.00089 -0.00088 1.86782 A44 1.54338 -0.00001 0.00000 0.00403 0.00400 1.54738 A45 1.80767 0.00078 0.00000 0.00147 0.00159 1.80926 A46 2.22349 -0.00006 0.00000 -0.00618 -0.00612 2.21737 A47 1.90691 -0.00029 0.00000 0.00022 0.00000 1.90692 A48 2.01379 0.00004 0.00000 0.00347 0.00357 2.01737 A49 1.86418 0.00037 0.00000 0.00225 0.00142 1.86560 A50 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 D1 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00016 D2 2.89268 -0.00002 0.00000 0.00241 0.00240 2.89508 D3 -2.89238 0.00002 0.00000 -0.00252 -0.00250 -2.89488 D4 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D5 -2.97862 -0.00011 0.00000 -0.00713 -0.00711 -2.98573 D6 0.58841 0.00023 0.00000 -0.00296 -0.00296 0.58545 D7 -1.14609 0.00008 0.00000 -0.00116 -0.00112 -1.14722 D8 -0.08684 -0.00014 0.00000 -0.00474 -0.00473 -0.09157 D9 -2.80299 0.00020 0.00000 -0.00057 -0.00059 -2.80357 D10 1.74569 0.00005 0.00000 0.00123 0.00125 1.74694 D11 2.97848 0.00011 0.00000 0.00756 0.00754 2.98602 D12 -0.58818 -0.00023 0.00000 0.00220 0.00220 -0.58598 D13 1.14590 -0.00008 0.00000 0.00143 0.00139 1.14729 D14 0.08674 0.00014 0.00000 0.00524 0.00524 0.09198 D15 2.80327 -0.00020 0.00000 -0.00011 -0.00010 2.80317 D16 -1.74584 -0.00005 0.00000 -0.00089 -0.00091 -1.74676 D17 2.73468 0.00020 0.00000 -0.00338 -0.00338 2.73130 D18 -1.54826 0.00020 0.00000 -0.00365 -0.00365 -1.55191 D19 0.55670 0.00022 0.00000 -0.00129 -0.00129 0.55541 D20 -0.81928 -0.00014 0.00000 -0.00894 -0.00894 -0.82822 D21 1.18096 -0.00013 0.00000 -0.00920 -0.00920 1.17176 D22 -2.99726 -0.00011 0.00000 -0.00684 -0.00685 -3.00411 D23 0.96255 -0.00016 0.00000 -0.00299 -0.00300 0.95955 D24 2.96279 -0.00016 0.00000 -0.00326 -0.00326 2.95953 D25 -1.21543 -0.00014 0.00000 -0.00089 -0.00091 -1.21634 D26 -0.99331 0.00011 0.00000 0.00071 0.00075 -0.99256 D27 3.04122 0.00020 0.00000 0.00599 0.00598 3.04719 D28 1.02093 0.00009 0.00000 0.00126 0.00111 1.02204 D29 -3.11034 0.00003 0.00000 0.00110 0.00115 -3.10919 D30 0.92419 0.00012 0.00000 0.00638 0.00638 0.93056 D31 -1.09610 0.00001 0.00000 0.00164 0.00152 -1.09459 D32 1.12869 0.00003 0.00000 0.00059 0.00062 1.12931 D33 -1.11996 0.00012 0.00000 0.00587 0.00585 -1.11412 D34 -3.14025 0.00001 0.00000 0.00114 0.00098 -3.13927 D35 -0.55816 -0.00022 0.00000 0.00376 0.00377 -0.55440 D36 1.54671 -0.00020 0.00000 0.00623 0.00623 1.55294 D37 -2.73619 -0.00020 0.00000 0.00590 0.00590 -2.73030 D38 2.99616 0.00011 0.00000 0.00816 0.00817 3.00433 D39 -1.18215 0.00013 0.00000 0.01063 0.01063 -1.17152 D40 0.81813 0.00014 0.00000 0.01030 0.01030 0.82843 D41 1.21432 0.00014 0.00000 0.00242 0.00244 1.21675 D42 -2.96399 0.00016 0.00000 0.00489 0.00489 -2.95910 D43 -0.96371 0.00016 0.00000 0.00456 0.00456 -0.95915 D44 0.99259 -0.00011 0.00000 0.00034 0.00030 0.99289 D45 -3.04188 -0.00020 0.00000 -0.00497 -0.00495 -3.04683 D46 -1.02159 -0.00009 0.00000 -0.00021 -0.00006 -1.02165 D47 3.10966 -0.00003 0.00000 -0.00014 -0.00020 3.10946 D48 -0.92481 -0.00012 0.00000 -0.00545 -0.00544 -0.93026 D49 1.09547 -0.00001 0.00000 -0.00069 -0.00056 1.09492 D50 -1.12929 -0.00003 0.00000 0.00025 0.00022 -1.12907 D51 1.11943 -0.00012 0.00000 -0.00506 -0.00503 1.11440 D52 3.13971 -0.00001 0.00000 -0.00030 -0.00014 3.13957 D53 0.00096 0.00000 0.00000 -0.00155 -0.00155 -0.00059 D54 -2.09326 -0.00007 0.00000 -0.00384 -0.00384 -2.09709 D55 2.17181 -0.00007 0.00000 -0.00389 -0.00389 2.16792 D56 -2.16979 0.00007 0.00000 0.00069 0.00068 -2.16911 D57 2.01918 0.00000 0.00000 -0.00160 -0.00160 2.01757 D58 0.00106 0.00000 0.00000 -0.00166 -0.00166 -0.00060 D59 2.09533 0.00007 0.00000 0.00051 0.00051 2.09584 D60 0.00111 0.00000 0.00000 -0.00178 -0.00178 -0.00067 D61 -2.01701 0.00000 0.00000 -0.00183 -0.00183 -2.01884 D62 -2.00415 -0.00016 0.00000 -0.06510 -0.06501 -2.06916 D63 2.16418 -0.00022 0.00000 -0.06478 -0.06487 2.09931 D64 0.08221 -0.00009 0.00000 -0.06733 -0.06732 0.01489 D65 2.00432 0.00016 0.00000 0.06459 0.06450 2.06882 D66 -2.16404 0.00022 0.00000 0.06437 0.06446 -2.09958 D67 -0.08208 0.00009 0.00000 0.06692 0.06691 -0.01516 D68 0.00042 0.00000 0.00000 -0.00062 -0.00062 -0.00020 D69 1.77117 -0.00014 0.00000 0.00116 0.00115 1.77232 D70 -1.94648 -0.00071 0.00000 -0.00198 -0.00202 -1.94850 D71 -1.77082 0.00014 0.00000 -0.00104 -0.00103 -1.77185 D72 -0.00007 0.00000 0.00000 0.00073 0.00073 0.00067 D73 2.56547 -0.00058 0.00000 -0.00240 -0.00244 2.56303 D74 1.94713 0.00071 0.00000 0.00067 0.00072 1.94785 D75 -2.56530 0.00058 0.00000 0.00245 0.00248 -2.56282 D76 0.00023 0.00000 0.00000 -0.00069 -0.00069 -0.00045 D77 1.93541 0.00019 0.00000 0.04179 0.04177 1.97718 D78 -0.05152 0.00006 0.00000 0.04249 0.04249 -0.00903 D79 -2.69333 0.00058 0.00000 0.04731 0.04736 -2.64598 D80 -1.93573 -0.00018 0.00000 -0.04119 -0.04118 -1.97691 D81 0.05115 -0.00006 0.00000 -0.04140 -0.04140 0.00975 D82 2.69323 -0.00058 0.00000 -0.04751 -0.04756 2.64567 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178864 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.467895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729228 -0.705805 1.517892 2 6 0 0.728950 0.705685 1.517876 3 6 0 1.078922 1.366479 0.354100 4 6 0 1.079611 -1.366592 0.354290 5 1 0 0.244967 -1.246122 2.327909 6 1 0 0.244520 1.245859 2.327883 7 1 0 0.941673 2.445191 0.297475 8 1 0 0.942523 -2.445321 0.297637 9 6 0 2.114479 0.779220 -0.582904 10 1 0 1.973677 1.172651 -1.598619 11 1 0 3.103132 1.139449 -0.266455 12 6 0 2.114543 -0.779007 -0.583133 13 1 0 3.103455 -1.139219 -0.267446 14 1 0 1.973164 -1.172182 -1.598874 15 6 0 -2.517587 0.000090 0.222869 16 6 0 -0.708557 -0.691219 -0.941959 17 6 0 -0.708347 0.691093 -0.941921 18 1 0 -2.548390 0.000194 1.319492 19 1 0 -0.351970 -1.342643 -1.727233 20 1 0 -0.352001 1.342216 -1.727579 21 1 0 -3.540080 -0.000013 -0.185074 22 8 0 -1.815483 -1.149525 -0.238245 23 8 0 -1.815593 1.149555 -0.238596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402303 1.383295 0.000000 4 C 1.383249 2.402339 2.733072 0.000000 5 H 1.087464 2.167935 3.378918 2.146232 0.000000 6 H 2.167952 1.087461 2.146299 3.378956 2.491980 7 H 3.385754 2.135535 1.088882 3.814702 4.270111 8 H 2.135517 3.385770 3.814658 1.088879 2.458997 9 C 2.921910 2.517612 1.515000 2.560038 4.008729 10 H 3.845763 3.388207 2.156679 3.325803 4.925091 11 H 3.496324 3.001455 2.129332 3.280276 4.537706 12 C 2.517690 2.922057 2.560083 1.514960 3.491085 13 H 3.002038 3.497045 3.280789 2.129366 3.862414 14 H 3.388084 3.845593 3.325443 2.156637 4.290892 15 C 3.566116 3.565797 3.849561 3.850315 3.689978 16 C 2.849265 3.173099 3.018108 2.309532 3.450965 17 C 3.173110 2.848971 2.308712 3.018447 3.918340 18 H 3.358657 3.358278 3.994510 3.995261 3.220722 19 H 3.479280 3.986824 3.703882 2.526408 4.099979 20 H 3.987046 3.479455 2.526167 3.704232 4.847973 21 H 4.650293 4.650017 4.846977 4.847679 4.711098 22 O 3.123533 3.605538 3.880558 2.963070 3.292405 23 O 3.606067 3.123605 2.962526 3.881329 4.070886 6 7 8 9 10 6 H 0.000000 7 H 2.459060 0.000000 8 H 4.270119 4.890513 0.000000 9 C 3.491014 2.219460 3.542103 0.000000 10 H 4.291009 2.505906 4.212931 1.098313 0.000000 11 H 3.861810 2.587448 4.223388 1.098791 1.746835 12 C 4.008875 3.542111 2.219457 1.558226 2.204546 13 H 4.538484 4.223794 2.587440 2.181283 2.897096 14 H 4.924891 4.212541 2.505965 2.204571 2.344833 15 C 3.689480 4.236811 4.237687 4.765747 4.986398 16 C 3.918226 3.754534 2.709159 3.203224 3.331605 17 C 3.450701 2.708419 3.754860 2.846929 2.802928 18 H 3.220074 4.382131 4.383059 5.095913 5.508095 19 H 4.847691 4.485604 2.644185 3.448936 3.428101 20 H 4.100232 2.644049 4.485837 2.776828 2.335415 21 H 4.710663 5.128156 5.128964 5.721844 5.811605 22 O 4.070195 4.561895 3.094003 4.391291 4.647671 23 O 3.292439 3.093309 4.562662 3.962468 4.026010 11 12 13 14 15 11 H 0.000000 12 C 2.181299 0.000000 13 H 2.278668 1.098798 0.000000 14 H 2.897552 1.098319 1.746810 0.000000 15 C 5.755872 4.765843 5.756261 4.985961 0.000000 16 C 4.282129 2.847167 3.897064 2.802586 2.259938 17 C 3.896749 3.202910 4.281915 3.330748 2.259993 18 H 5.979367 5.096085 5.979965 5.507792 1.097056 19 H 4.498042 2.776750 3.756637 2.334905 3.208696 20 H 3.756853 3.448650 4.497743 3.427121 3.208631 21 H 6.740716 5.721891 6.741003 5.811081 1.100867 22 O 5.425216 3.962491 4.919035 4.025626 1.423795 23 O 4.918814 4.391358 5.425527 4.647095 1.423733 16 17 18 19 20 16 C 0.000000 17 C 1.382311 0.000000 18 H 2.996197 2.996179 0.000000 19 H 1.080816 2.209027 3.988735 0.000000 20 H 2.208889 1.080835 3.988708 2.684859 0.000000 21 H 3.011338 3.011503 1.801990 3.787473 3.787445 22 O 1.389439 2.260261 2.070157 2.096724 3.250948 23 O 2.260242 1.389548 2.070184 3.251043 2.096733 21 22 23 21 H 0.000000 22 O 2.073268 0.000000 23 O 2.073216 2.299079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.795590 -0.706123 1.472042 2 6 0 0.795220 0.705367 1.472393 3 6 0 1.091540 1.366476 0.293990 4 6 0 1.092412 -1.366595 0.293462 5 1 0 0.348930 -1.246677 2.303230 6 1 0 0.348321 1.245303 2.303851 7 1 0 0.951773 2.445192 0.243975 8 1 0 0.952947 -2.445320 0.242869 9 6 0 2.083181 0.779528 -0.689558 10 1 0 1.896031 1.173200 -1.697669 11 1 0 3.085253 1.139754 -0.418582 12 6 0 2.083336 -0.778698 -0.690181 13 1 0 3.085678 -1.138914 -0.420159 14 1 0 1.895658 -1.171632 -1.698489 15 6 0 -2.507119 -0.000154 0.327097 16 6 0 -0.753231 -0.691036 -0.919450 17 6 0 -0.753109 0.691275 -0.919074 18 1 0 -2.487718 -0.000324 1.423981 19 1 0 -0.432902 -1.342238 -1.720380 20 1 0 -0.433123 1.342621 -1.720049 21 1 0 -3.547205 -0.000233 -0.033639 22 8 0 -1.826772 -1.149601 -0.165945 23 8 0 -1.827047 1.149479 -0.165713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294120 1.0021263 0.9342783 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8474033204 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000207 -0.002194 -0.000078 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276862 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116014 -0.000064067 -0.000092156 2 6 0.000112174 0.000069069 -0.000105436 3 6 0.000063339 0.000018745 0.000098648 4 6 0.000043585 -0.000027775 0.000082497 5 1 -0.000003735 -0.000016459 -0.000026086 6 1 -0.000007703 0.000015417 -0.000027538 7 1 -0.000005823 -0.000013445 -0.000036455 8 1 0.000000635 0.000012038 -0.000032532 9 6 -0.000077009 -0.000077501 -0.000036793 10 1 0.000024591 -0.000014942 0.000008973 11 1 -0.000041026 -0.000015567 0.000016555 12 6 -0.000061603 0.000082349 -0.000035513 13 1 -0.000042703 0.000015126 0.000016381 14 1 0.000024906 0.000015596 0.000010313 15 6 -0.000012993 -0.000007584 0.000305756 16 6 -0.000071564 0.000199007 -0.000074200 17 6 -0.000113307 -0.000196959 -0.000102103 18 1 -0.000162753 0.000000384 -0.000376241 19 1 0.000046192 -0.000071840 0.000101518 20 1 0.000050913 0.000072823 0.000108045 21 1 0.000007626 -0.000000523 -0.000180795 22 8 0.000038281 0.000161026 0.000187192 23 8 0.000071963 -0.000154918 0.000189970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376241 RMS 0.000099714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371124 RMS 0.000069717 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41538 0.41724 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56183 0.56182 -0.17441 0.17438 0.15277 D79 R21 D6 D12 D19 1 -0.15270 -0.12458 -0.11763 0.11761 -0.11194 RFO step: Lambda0=2.235941485D-07 Lambda=-1.57197036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03963384 RMS(Int)= 0.00177330 Iteration 2 RMS(Cart)= 0.00213901 RMS(Int)= 0.00050283 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R2 2.61396 -0.00014 0.00000 0.00049 0.00042 2.61438 R3 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R4 2.61405 -0.00015 0.00000 -0.00050 -0.00057 2.61347 R5 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05470 R6 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R7 2.86294 -0.00006 0.00000 -0.00050 -0.00039 2.86255 R8 4.36283 0.00002 0.00000 0.00577 0.00573 4.36856 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R10 2.86286 -0.00005 0.00000 0.00023 0.00034 2.86320 R11 4.36438 0.00002 0.00000 -0.01186 -0.01190 4.35249 R12 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R13 2.07641 -0.00004 0.00000 -0.00010 -0.00010 2.07631 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94403 R15 2.07643 -0.00004 0.00000 -0.00025 -0.00025 2.07618 R16 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07555 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R19 2.69058 -0.00012 0.00000 -0.00335 -0.00342 2.68716 R20 2.69046 -0.00011 0.00000 -0.00208 -0.00219 2.68827 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00075 0.00075 2.04319 R23 2.62566 0.00006 0.00000 0.00114 0.00122 2.62687 R24 2.04248 -0.00002 0.00000 0.00036 0.00036 2.04285 R25 2.62587 0.00004 0.00000 -0.00108 -0.00108 2.62478 A1 2.06888 0.00000 0.00000 -0.00073 -0.00065 2.06823 A2 2.09068 0.00002 0.00000 0.00063 0.00057 2.09125 A3 2.09675 -0.00003 0.00000 0.00065 0.00061 2.09736 A4 2.06878 0.00001 0.00000 0.00041 0.00049 2.06927 A5 2.09071 0.00002 0.00000 0.00032 0.00026 2.09098 A6 2.09679 -0.00003 0.00000 0.00013 0.00009 2.09688 A7 2.07727 0.00002 0.00000 0.00017 0.00006 2.07733 A8 2.10377 -0.00002 0.00000 0.00185 0.00181 2.10558 A9 1.70790 0.00006 0.00000 -0.00506 -0.00494 1.70296 A10 2.02417 0.00000 0.00000 -0.00065 -0.00050 2.02367 A11 1.73456 0.00000 0.00000 0.00178 0.00181 1.73637 A12 1.63941 -0.00007 0.00000 0.00022 0.00005 1.63947 A13 2.07731 0.00002 0.00000 -0.00035 -0.00046 2.07685 A14 2.10399 -0.00002 0.00000 -0.00046 -0.00051 2.10348 A15 1.70754 0.00006 0.00000 -0.00091 -0.00079 1.70675 A16 2.02423 0.00001 0.00000 -0.00117 -0.00103 2.02319 A17 1.73455 0.00000 0.00000 0.00162 0.00165 1.73621 A18 1.63906 -0.00007 0.00000 0.00416 0.00399 1.64305 A19 1.92356 0.00002 0.00000 -0.00031 -0.00029 1.92327 A20 1.88580 -0.00003 0.00000 0.00045 0.00047 1.88627 A21 1.96899 0.00002 0.00000 -0.00001 -0.00007 1.96892 A22 1.83822 0.00001 0.00000 -0.00040 -0.00041 1.83782 A23 1.93701 -0.00001 0.00000 0.00009 0.00014 1.93715 A24 1.90482 0.00000 0.00000 0.00016 0.00015 1.90497 A25 1.96897 0.00001 0.00000 0.00003 -0.00002 1.96895 A26 1.88588 -0.00002 0.00000 -0.00038 -0.00036 1.88552 A27 1.92354 0.00002 0.00000 -0.00011 -0.00010 1.92344 A28 1.90479 0.00000 0.00000 0.00046 0.00045 1.90524 A29 1.93704 -0.00001 0.00000 -0.00021 -0.00017 1.93687 A30 1.83817 0.00001 0.00000 0.00022 0.00022 1.83838 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91522 0.00006 0.00000 -0.00138 -0.00067 1.91455 A33 1.91534 0.00006 0.00000 -0.00262 -0.00190 1.91343 A34 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A35 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A36 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A37 1.86742 0.00000 0.00000 0.00234 0.00235 1.86977 A38 1.54688 -0.00014 0.00000 0.00203 0.00192 1.54881 A39 1.80915 0.00018 0.00000 -0.00660 -0.00605 1.80310 A40 2.21766 0.00008 0.00000 -0.00077 -0.00053 2.21713 A41 1.90705 -0.00006 0.00000 -0.00146 -0.00233 1.90472 A42 2.01752 -0.00004 0.00000 0.00321 0.00368 2.02121 A43 1.86782 0.00000 0.00000 -0.00214 -0.00211 1.86571 A44 1.54738 -0.00014 0.00000 -0.00398 -0.00408 1.54331 A45 1.80926 0.00017 0.00000 -0.00712 -0.00659 1.80267 A46 2.21737 0.00009 0.00000 0.00245 0.00267 2.22004 A47 1.90692 -0.00005 0.00000 0.00002 -0.00092 1.90600 A48 2.01737 -0.00004 0.00000 0.00496 0.00542 2.02278 A49 1.86560 0.00010 0.00000 0.00181 -0.00158 1.86402 A50 1.86562 0.00011 0.00000 0.00159 -0.00195 1.86367 D1 0.00016 0.00000 0.00000 -0.00146 -0.00146 -0.00131 D2 2.89508 -0.00002 0.00000 0.00245 0.00240 2.89749 D3 -2.89488 0.00002 0.00000 -0.00401 -0.00396 -2.89885 D4 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D5 -2.98573 0.00000 0.00000 -0.00368 -0.00362 -2.98935 D6 0.58545 0.00000 0.00000 0.00182 0.00183 0.58728 D7 -1.14722 0.00005 0.00000 -0.00243 -0.00229 -1.14951 D8 -0.09157 -0.00001 0.00000 -0.00113 -0.00112 -0.09270 D9 -2.80357 -0.00002 0.00000 0.00437 0.00433 -2.79924 D10 1.74694 0.00003 0.00000 0.00012 0.00021 1.74715 D11 2.98602 0.00000 0.00000 0.00044 0.00038 2.98640 D12 -0.58598 0.00000 0.00000 0.00384 0.00384 -0.58214 D13 1.14729 -0.00004 0.00000 0.00140 0.00125 1.14854 D14 0.09198 0.00001 0.00000 -0.00352 -0.00353 0.08845 D15 2.80317 0.00002 0.00000 -0.00011 -0.00007 2.80310 D16 -1.74676 -0.00003 0.00000 -0.00256 -0.00265 -1.74941 D17 2.73130 0.00001 0.00000 -0.00688 -0.00688 2.72441 D18 -1.55191 0.00001 0.00000 -0.00726 -0.00726 -1.55917 D19 0.55541 0.00000 0.00000 -0.00676 -0.00679 0.54862 D20 -0.82822 0.00002 0.00000 -0.00341 -0.00341 -0.83163 D21 1.17176 0.00002 0.00000 -0.00379 -0.00379 1.16797 D22 -3.00411 0.00001 0.00000 -0.00329 -0.00332 -3.00743 D23 0.95955 -0.00002 0.00000 -0.00141 -0.00144 0.95811 D24 2.95953 -0.00002 0.00000 -0.00179 -0.00181 2.95771 D25 -1.21634 -0.00003 0.00000 -0.00129 -0.00135 -1.21769 D26 -0.99256 0.00003 0.00000 -0.00385 -0.00369 -0.99625 D27 3.04719 -0.00001 0.00000 -0.00452 -0.00459 3.04261 D28 1.02204 0.00005 0.00000 -0.00796 -0.00855 1.01349 D29 -3.10919 0.00000 0.00000 -0.00309 -0.00285 -3.11204 D30 0.93056 -0.00004 0.00000 -0.00376 -0.00375 0.92681 D31 -1.09459 0.00002 0.00000 -0.00719 -0.00771 -1.10230 D32 1.12931 0.00001 0.00000 -0.00275 -0.00264 1.12667 D33 -1.11412 -0.00003 0.00000 -0.00342 -0.00354 -1.11766 D34 -3.13927 0.00003 0.00000 -0.00686 -0.00750 3.13642 D35 -0.55440 0.00000 0.00000 -0.00498 -0.00495 -0.55935 D36 1.55294 -0.00001 0.00000 -0.00464 -0.00464 1.54829 D37 -2.73030 -0.00001 0.00000 -0.00464 -0.00464 -2.73493 D38 3.00433 -0.00001 0.00000 0.00017 0.00021 3.00454 D39 -1.17152 -0.00002 0.00000 0.00052 0.00052 -1.17100 D40 0.82843 -0.00002 0.00000 0.00052 0.00052 0.82896 D41 1.21675 0.00002 0.00000 -0.00358 -0.00352 1.21323 D42 -2.95910 0.00001 0.00000 -0.00324 -0.00321 -2.96231 D43 -0.95915 0.00002 0.00000 -0.00324 -0.00320 -0.96235 D44 0.99289 -0.00003 0.00000 -0.00084 -0.00100 0.99189 D45 -3.04683 0.00001 0.00000 -0.00041 -0.00034 -3.04717 D46 -1.02165 -0.00005 0.00000 0.00282 0.00339 -1.01826 D47 3.10946 0.00000 0.00000 -0.00104 -0.00127 3.10819 D48 -0.93026 0.00004 0.00000 -0.00061 -0.00061 -0.93087 D49 1.09492 -0.00001 0.00000 0.00263 0.00313 1.09804 D50 -1.12907 -0.00001 0.00000 -0.00107 -0.00117 -1.13024 D51 1.11440 0.00003 0.00000 -0.00063 -0.00051 1.11389 D52 3.13957 -0.00002 0.00000 0.00260 0.00323 -3.14039 D53 -0.00059 0.00000 0.00000 0.00692 0.00692 0.00633 D54 -2.09709 0.00002 0.00000 0.00706 0.00708 -2.09002 D55 2.16792 0.00003 0.00000 0.00663 0.00664 2.17456 D56 -2.16911 -0.00003 0.00000 0.00726 0.00725 -2.16186 D57 2.01757 0.00000 0.00000 0.00740 0.00740 2.02498 D58 -0.00060 0.00000 0.00000 0.00697 0.00697 0.00637 D59 2.09584 -0.00002 0.00000 0.00760 0.00757 2.10341 D60 -0.00067 0.00000 0.00000 0.00773 0.00773 0.00706 D61 -2.01884 0.00000 0.00000 0.00731 0.00730 -2.01154 D62 -2.06916 -0.00016 0.00000 -0.13330 -0.13287 -2.20203 D63 2.09931 -0.00019 0.00000 -0.13293 -0.13331 1.96600 D64 0.01489 -0.00010 0.00000 -0.13693 -0.13683 -0.12194 D65 2.06882 0.00016 0.00000 0.13699 0.13657 2.20538 D66 -2.09958 0.00019 0.00000 0.13581 0.13619 -1.96339 D67 -0.01516 0.00011 0.00000 0.13983 0.13974 0.12458 D68 -0.00020 0.00000 0.00000 0.00275 0.00274 0.00255 D69 1.77232 -0.00015 0.00000 -0.00321 -0.00323 1.76909 D70 -1.94850 -0.00017 0.00000 0.01205 0.01183 -1.93667 D71 -1.77185 0.00014 0.00000 -0.00156 -0.00154 -1.77339 D72 0.00067 0.00000 0.00000 -0.00752 -0.00751 -0.00685 D73 2.56303 -0.00003 0.00000 0.00774 0.00755 2.57058 D74 1.94785 0.00018 0.00000 -0.00441 -0.00419 1.94367 D75 -2.56282 0.00003 0.00000 -0.01037 -0.01016 -2.57298 D76 -0.00045 0.00001 0.00000 0.00489 0.00490 0.00445 D77 1.97718 0.00013 0.00000 0.08144 0.08129 2.05847 D78 -0.00903 0.00006 0.00000 0.08262 0.08253 0.07350 D79 -2.64598 0.00005 0.00000 0.08137 0.08148 -2.56450 D80 -1.97691 -0.00013 0.00000 -0.08444 -0.08426 -2.06117 D81 0.00975 -0.00007 0.00000 -0.09036 -0.09024 -0.08049 D82 2.64567 -0.00005 0.00000 -0.07773 -0.07779 2.56788 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301902 0.001800 NO RMS Displacement 0.039519 0.001200 NO Predicted change in Energy=-9.066767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757109 -0.704726 1.524599 2 6 0 0.759586 0.706567 1.524870 3 6 0 1.097214 1.367391 0.357830 4 6 0 1.091196 -1.365246 0.355803 5 1 0 0.284659 -1.244725 2.341506 6 1 0 0.288902 1.247666 2.342113 7 1 0 0.961631 2.446469 0.303584 8 1 0 0.954497 -2.444214 0.301695 9 6 0 2.116704 0.778725 -0.595436 10 1 0 1.958409 1.170595 -1.609259 11 1 0 3.110646 1.139639 -0.297031 12 6 0 2.116830 -0.779184 -0.593019 13 1 0 3.108535 -1.139262 -0.286532 14 1 0 1.965048 -1.173915 -1.606666 15 6 0 -2.554293 -0.002680 0.197042 16 6 0 -0.710905 -0.690705 -0.910025 17 6 0 -0.713999 0.691595 -0.909832 18 1 0 -2.708150 -0.004111 1.281904 19 1 0 -0.367270 -1.341002 -1.702521 20 1 0 -0.368691 1.346054 -1.697909 21 1 0 -3.526618 -0.002011 -0.323720 22 8 0 -1.802835 -1.148860 -0.181937 23 8 0 -1.803369 1.145978 -0.177671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411296 0.000000 3 C 2.402227 1.382991 0.000000 4 C 1.383469 2.401894 2.732644 0.000000 5 H 1.087264 2.167946 3.379107 2.146636 0.000000 6 H 2.167806 1.087298 2.145946 3.378819 2.492395 7 H 3.385667 2.135326 1.088914 3.814274 4.270402 8 H 2.135480 3.385495 3.814689 1.088938 2.459326 9 C 2.922957 2.518466 1.514794 2.559909 4.009534 10 H 3.844609 3.387516 2.156344 3.323254 4.923794 11 H 3.501308 3.005721 2.129465 3.283111 4.542386 12 C 2.517676 2.921476 2.559592 1.515142 3.490704 13 H 2.999704 3.493684 3.277792 2.129159 3.859013 14 H 3.388816 3.846540 3.327253 2.156735 4.291478 15 C 3.636022 3.639773 3.903390 3.895046 3.768427 16 C 2.843001 3.169137 3.018694 2.303236 3.445365 17 C 3.168647 2.845954 2.311744 3.015155 3.913802 18 H 3.543695 3.548138 4.149184 4.140698 3.408633 19 H 3.476115 3.984770 3.704747 2.522778 4.097369 20 H 3.982171 3.473940 2.524955 3.701372 4.843126 21 H 4.718094 4.721326 4.870277 4.862548 4.813896 22 O 3.108509 3.594691 3.877261 2.951509 3.276367 23 O 3.588715 3.108129 2.957899 3.869024 4.052354 6 7 8 9 10 6 H 0.000000 7 H 2.458718 0.000000 8 H 4.270399 4.890689 0.000000 9 C 3.491412 2.218963 3.541597 0.000000 10 H 4.290284 2.506070 4.210277 1.098388 0.000000 11 H 3.865099 2.585886 4.225099 1.098738 1.746582 12 C 4.008047 3.541640 2.218977 1.557911 2.204423 13 H 4.534041 4.220770 2.586269 2.181244 2.899627 14 H 4.926091 4.214627 2.505337 2.204176 2.344521 15 C 3.774712 4.286187 4.275939 4.801752 5.000377 16 C 3.915776 3.756606 2.704926 3.202119 3.328454 17 C 3.448214 2.712876 3.752996 2.849441 2.803641 18 H 3.416623 4.519927 4.508869 5.236072 5.613869 19 H 4.846734 4.487245 2.642164 3.448044 3.424266 20 H 4.094373 2.643226 4.485017 2.777498 2.335388 21 H 4.819394 5.151014 5.141585 5.703548 5.754401 22 O 4.060730 4.561183 3.084595 4.387408 4.643713 23 O 3.276774 3.093235 4.552483 3.959340 4.025049 11 12 13 14 15 11 H 0.000000 12 C 2.181092 0.000000 13 H 2.278927 1.098667 0.000000 14 H 2.894836 1.098331 1.746860 0.000000 15 C 5.800046 4.800682 5.795971 5.004957 0.000000 16 C 4.281375 2.846824 3.895904 2.807049 2.257666 17 C 3.899254 3.205800 4.283959 3.338113 2.256960 18 H 6.136740 5.234167 6.130447 5.617032 1.095718 19 H 4.497208 2.778019 3.758583 2.340259 3.191005 20 H 3.756441 3.451845 4.501098 3.435827 3.191673 21 H 6.734787 5.703072 6.732011 5.760009 1.103001 22 O 5.421510 3.958462 4.912493 4.028327 1.421986 23 O 4.915468 4.387109 5.418577 4.650257 1.422573 16 17 18 19 20 16 C 0.000000 17 C 1.382303 0.000000 18 H 3.043838 3.043739 0.000000 19 H 1.081212 2.209077 4.021664 0.000000 20 H 2.210488 1.081027 4.021852 2.687060 0.000000 21 H 2.957413 2.955578 1.802200 3.698035 3.698402 22 O 1.390082 2.258909 2.067094 2.099985 3.252620 23 O 2.259032 1.388975 2.066807 3.251556 2.099870 21 22 23 21 H 0.000000 22 O 2.075282 0.000000 23 O 2.075765 2.294843 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.808615 -0.701170 1.472643 2 6 0 0.812865 0.710114 1.468568 3 6 0 1.104482 1.367021 0.287003 4 6 0 1.094974 -1.365599 0.293441 5 1 0 0.368464 -1.238103 2.309371 6 1 0 0.375843 1.254271 2.302309 7 1 0 0.968191 2.446119 0.234963 8 1 0 0.954876 -2.444534 0.248078 9 6 0 2.084386 0.774145 -0.704404 10 1 0 1.886253 1.163231 -1.712278 11 1 0 3.089894 1.134579 -0.446981 12 6 0 2.082662 -0.783749 -0.697306 13 1 0 3.085356 -1.144277 -0.429548 14 1 0 1.890060 -1.181268 -1.702897 15 6 0 -2.552241 0.001480 0.276157 16 6 0 -0.755358 -0.692338 -0.901502 17 6 0 -0.756715 0.689959 -0.905345 18 1 0 -2.662689 0.003467 1.366293 19 1 0 -0.444432 -1.345445 -1.705116 20 1 0 -0.442310 1.341612 -1.708538 21 1 0 -3.544571 0.001940 -0.205396 22 8 0 -1.817937 -1.146843 -0.129052 23 8 0 -1.815433 1.147997 -0.131673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399978 0.9974975 0.9283983 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5649778193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001541 -0.000517 0.000594 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423815 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091341 -0.000211380 -0.000211630 2 6 0.000123178 0.000162277 -0.000063025 3 6 -0.000066172 0.000085261 0.000057650 4 6 0.000103220 -0.000016401 0.000224417 5 1 -0.000146815 0.000006990 -0.000065678 6 1 -0.000121539 -0.000001581 -0.000058078 7 1 -0.000004142 -0.000005533 0.000007069 8 1 -0.000067526 0.000019859 -0.000032360 9 6 -0.000138512 -0.000086086 -0.000062610 10 1 -0.000008353 -0.000023018 0.000010066 11 1 -0.000013525 0.000025144 0.000031974 12 6 -0.000275155 0.000059551 -0.000071831 13 1 0.000001436 -0.000022123 0.000035160 14 1 -0.000007662 0.000020117 0.000001796 15 6 -0.000051921 0.000083793 0.000170336 16 6 -0.000098027 -0.000050441 -0.000700111 17 6 0.000348551 0.000037571 -0.000483657 18 1 0.000089769 -0.000012011 -0.000219716 19 1 0.000223965 0.000007921 0.000114626 20 1 0.000165877 -0.000025291 0.000049731 21 1 0.000223224 0.000013491 -0.000315253 22 8 -0.000018777 -0.000503941 0.000798131 23 8 -0.000352438 0.000435833 0.000782992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798131 RMS 0.000222165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537295 RMS 0.000108867 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00012 0.00026 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18991 Eigenvalues --- 0.23389 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29606 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37397 0.38793 0.39099 Eigenvalues --- 0.41535 0.41663 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D79 1 0.56185 0.56159 -0.17490 0.17467 -0.15248 D82 R21 D12 D6 D19 1 0.15226 -0.12434 0.11771 -0.11762 -0.11205 RFO step: Lambda0=4.100306414D-09 Lambda=-4.84083658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06056469 RMS(Int)= 0.02701098 Iteration 2 RMS(Cart)= 0.03630613 RMS(Int)= 0.00371182 Iteration 3 RMS(Cart)= 0.00185258 RMS(Int)= 0.00331559 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00331559 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00331559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00019 0.00000 -0.00034 -0.00112 2.66585 R2 2.61438 -0.00021 0.00000 -0.00477 -0.00512 2.60925 R3 2.05463 0.00001 0.00000 -0.00051 -0.00051 2.05412 R4 2.61347 -0.00010 0.00000 0.00250 0.00212 2.61559 R5 2.05470 0.00001 0.00000 -0.00105 -0.00105 2.05365 R6 2.05775 -0.00001 0.00000 0.00035 0.00035 2.05810 R7 2.86255 -0.00007 0.00000 0.00167 0.00244 2.86499 R8 4.36856 -0.00028 0.00000 -0.07860 -0.07886 4.28971 R9 2.05780 -0.00001 0.00000 -0.00011 -0.00011 2.05769 R10 2.86320 -0.00013 0.00000 -0.00318 -0.00247 2.86074 R11 4.35249 -0.00028 0.00000 0.04044 0.04002 4.39250 R12 2.07565 -0.00002 0.00000 -0.00007 -0.00007 2.07558 R13 2.07631 0.00000 0.00000 -0.00046 -0.00046 2.07585 R14 2.94403 0.00002 0.00000 -0.00045 0.00147 2.94550 R15 2.07618 0.00002 0.00000 0.00069 0.00069 2.07687 R16 2.07555 -0.00001 0.00000 0.00039 0.00039 2.07594 R17 2.07061 -0.00023 0.00000 -0.00674 -0.00674 2.06386 R18 2.08437 -0.00005 0.00000 0.00872 0.00872 2.09309 R19 2.68716 0.00013 0.00000 0.00005 -0.00101 2.68615 R20 2.68827 0.00001 0.00000 -0.00923 -0.00938 2.67890 R21 2.61217 0.00021 0.00000 0.00161 0.00121 2.61339 R22 2.04319 -0.00002 0.00000 -0.00014 -0.00014 2.04306 R23 2.62687 0.00035 0.00000 -0.00131 -0.00163 2.62524 R24 2.04285 0.00000 0.00000 0.00250 0.00250 2.04535 R25 2.62478 0.00054 0.00000 0.01473 0.01555 2.64033 A1 2.06823 0.00003 0.00000 0.00363 0.00419 2.07242 A2 2.09125 0.00000 0.00000 -0.00150 -0.00187 2.08939 A3 2.09736 -0.00004 0.00000 -0.00150 -0.00176 2.09561 A4 2.06927 0.00000 0.00000 -0.00381 -0.00331 2.06596 A5 2.09098 0.00002 0.00000 0.00052 0.00017 2.09115 A6 2.09688 -0.00003 0.00000 0.00132 0.00107 2.09795 A7 2.07733 0.00001 0.00000 -0.00279 -0.00339 2.07393 A8 2.10558 -0.00002 0.00000 -0.00336 -0.00384 2.10174 A9 1.70296 -0.00004 0.00000 0.00298 0.00371 1.70667 A10 2.02367 0.00004 0.00000 -0.00251 -0.00165 2.02202 A11 1.73637 0.00002 0.00000 0.00132 0.00154 1.73791 A12 1.63947 -0.00005 0.00000 0.01676 0.01576 1.65523 A13 2.07685 0.00001 0.00000 0.00144 0.00064 2.07749 A14 2.10348 0.00001 0.00000 0.00932 0.00876 2.11224 A15 1.70675 -0.00003 0.00000 -0.02402 -0.02328 1.68347 A16 2.02319 0.00003 0.00000 0.00206 0.00293 2.02612 A17 1.73621 -0.00002 0.00000 -0.00014 0.00014 1.73635 A18 1.64305 -0.00005 0.00000 -0.00548 -0.00651 1.63654 A19 1.92327 0.00000 0.00000 -0.00112 -0.00102 1.92225 A20 1.88627 -0.00003 0.00000 -0.00103 -0.00095 1.88532 A21 1.96892 0.00002 0.00000 -0.00027 -0.00060 1.96832 A22 1.83782 0.00001 0.00000 0.00178 0.00173 1.83955 A23 1.93715 0.00000 0.00000 -0.00108 -0.00085 1.93630 A24 1.90497 0.00000 0.00000 0.00192 0.00188 1.90684 A25 1.96895 0.00005 0.00000 0.00008 -0.00032 1.96863 A26 1.88552 -0.00005 0.00000 0.00230 0.00243 1.88795 A27 1.92344 0.00000 0.00000 -0.00092 -0.00081 1.92263 A28 1.90524 -0.00001 0.00000 -0.00049 -0.00051 1.90473 A29 1.93687 -0.00001 0.00000 0.00074 0.00099 1.93786 A30 1.83838 0.00002 0.00000 -0.00178 -0.00184 1.83655 A31 1.92162 0.00023 0.00000 0.00747 0.00720 1.92882 A32 1.91455 -0.00014 0.00000 -0.01000 -0.00489 1.90966 A33 1.91343 -0.00014 0.00000 -0.00107 0.00402 1.91745 A34 1.91825 -0.00017 0.00000 0.00497 0.00892 1.92717 A35 1.91822 -0.00018 0.00000 0.00514 0.00902 1.92724 A36 1.87726 0.00041 0.00000 -0.00689 -0.02525 1.85201 A37 1.86977 0.00000 0.00000 -0.01442 -0.01409 1.85568 A38 1.54881 -0.00003 0.00000 -0.02212 -0.02224 1.52657 A39 1.80310 -0.00022 0.00000 -0.03174 -0.02817 1.77493 A40 2.21713 0.00000 0.00000 0.01477 0.01537 2.23250 A41 1.90472 0.00008 0.00000 0.00057 -0.00624 1.89848 A42 2.02121 0.00005 0.00000 0.02304 0.02544 2.04665 A43 1.86571 0.00002 0.00000 0.01632 0.01633 1.88204 A44 1.54331 -0.00001 0.00000 0.01801 0.01761 1.56091 A45 1.80267 -0.00016 0.00000 -0.02479 -0.02069 1.78197 A46 2.22004 -0.00002 0.00000 -0.00726 -0.00628 2.21376 A47 1.90600 0.00003 0.00000 -0.01031 -0.01585 1.89015 A48 2.02278 0.00006 0.00000 0.01107 0.01407 2.03685 A49 1.86402 -0.00026 0.00000 -0.01888 -0.04222 1.82180 A50 1.86367 -0.00028 0.00000 -0.01596 -0.03699 1.82668 D1 -0.00131 0.00002 0.00000 0.01296 0.01295 0.01164 D2 2.89749 -0.00004 0.00000 0.00411 0.00381 2.90130 D3 -2.89885 0.00006 0.00000 0.01029 0.01060 -2.88825 D4 -0.00005 0.00001 0.00000 0.00144 0.00146 0.00141 D5 -2.98935 0.00002 0.00000 0.01066 0.01105 -2.97831 D6 0.58728 -0.00010 0.00000 -0.02299 -0.02303 0.56425 D7 -1.14951 -0.00002 0.00000 -0.00380 -0.00275 -1.15226 D8 -0.09270 -0.00002 0.00000 0.01334 0.01339 -0.07930 D9 -2.79924 -0.00014 0.00000 -0.02031 -0.02068 -2.81993 D10 1.74715 -0.00006 0.00000 -0.00112 -0.00041 1.74675 D11 2.98640 -0.00001 0.00000 0.01042 0.01005 2.99644 D12 -0.58214 0.00008 0.00000 -0.01310 -0.01312 -0.59526 D13 1.14854 -0.00001 0.00000 0.00784 0.00695 1.15549 D14 0.08845 0.00004 0.00000 0.01941 0.01935 0.10780 D15 2.80310 0.00013 0.00000 -0.00411 -0.00381 2.79928 D16 -1.74941 0.00004 0.00000 0.01684 0.01626 -1.73315 D17 2.72441 -0.00007 0.00000 0.02261 0.02258 2.74699 D18 -1.55917 -0.00007 0.00000 0.02356 0.02357 -1.53560 D19 0.54862 -0.00008 0.00000 0.02509 0.02490 0.57352 D20 -0.83163 0.00002 0.00000 -0.00028 -0.00032 -0.83195 D21 1.16797 0.00001 0.00000 0.00067 0.00068 1.16865 D22 -3.00743 0.00001 0.00000 0.00221 0.00201 -3.00542 D23 0.95811 0.00002 0.00000 0.00938 0.00923 0.96734 D24 2.95771 0.00001 0.00000 0.01033 0.01023 2.96794 D25 -1.21769 0.00001 0.00000 0.01186 0.01156 -1.20613 D26 -0.99625 0.00001 0.00000 0.00712 0.00825 -0.98800 D27 3.04261 0.00003 0.00000 0.00487 0.00449 3.04710 D28 1.01349 -0.00002 0.00000 -0.00891 -0.01235 1.00115 D29 -3.11204 0.00000 0.00000 0.00888 0.01037 -3.10167 D30 0.92681 0.00003 0.00000 0.00663 0.00661 0.93343 D31 -1.10230 -0.00003 0.00000 -0.00716 -0.01022 -1.11252 D32 1.12667 -0.00003 0.00000 0.00750 0.00820 1.13487 D33 -1.11766 -0.00001 0.00000 0.00525 0.00444 -1.11321 D34 3.13642 -0.00006 0.00000 -0.00853 -0.01239 3.12402 D35 -0.55935 0.00009 0.00000 0.03437 0.03461 -0.52474 D36 1.54829 0.00007 0.00000 0.03538 0.03543 1.58373 D37 -2.73493 0.00007 0.00000 0.03405 0.03417 -2.70077 D38 3.00454 -0.00003 0.00000 0.00193 0.00209 3.00663 D39 -1.17100 -0.00004 0.00000 0.00294 0.00291 -1.16809 D40 0.82896 -0.00005 0.00000 0.00161 0.00164 0.83060 D41 1.21323 0.00002 0.00000 0.00453 0.00475 1.21799 D42 -2.96231 0.00000 0.00000 0.00553 0.00558 -2.95673 D43 -0.96235 0.00000 0.00000 0.00421 0.00431 -0.95804 D44 0.99189 0.00000 0.00000 0.01624 0.01515 1.00704 D45 -3.04717 -0.00001 0.00000 0.02055 0.02072 -3.02645 D46 -1.01826 0.00001 0.00000 0.03580 0.03959 -0.97867 D47 3.10819 -0.00001 0.00000 0.01102 0.00956 3.11775 D48 -0.93087 -0.00002 0.00000 0.01533 0.01513 -0.91574 D49 1.09804 0.00001 0.00000 0.03058 0.03400 1.13204 D50 -1.13024 0.00001 0.00000 0.01188 0.01113 -1.11910 D51 1.11389 0.00000 0.00000 0.01620 0.01670 1.13059 D52 -3.14039 0.00002 0.00000 0.03145 0.03558 -3.10481 D53 0.00633 -0.00001 0.00000 -0.03349 -0.03346 -0.02713 D54 -2.09002 0.00002 0.00000 -0.03611 -0.03597 -2.12599 D55 2.17456 0.00002 0.00000 -0.03408 -0.03401 2.14055 D56 -2.16186 -0.00002 0.00000 -0.03097 -0.03102 -2.19289 D57 2.02498 0.00001 0.00000 -0.03359 -0.03353 1.99144 D58 0.00637 0.00000 0.00000 -0.03156 -0.03157 -0.02520 D59 2.10341 -0.00004 0.00000 -0.03365 -0.03375 2.06966 D60 0.00706 0.00000 0.00000 -0.03626 -0.03626 -0.02920 D61 -2.01154 -0.00001 0.00000 -0.03424 -0.03430 -2.04584 D62 -2.20203 -0.00016 0.00000 -0.34786 -0.34473 -2.54676 D63 1.96600 -0.00023 0.00000 -0.35388 -0.35623 1.60977 D64 -0.12194 -0.00016 0.00000 -0.35880 -0.35703 -0.47897 D65 2.20538 0.00012 0.00000 0.32336 0.32020 2.52558 D66 -1.96339 0.00019 0.00000 0.33520 0.33764 -1.62575 D67 0.12458 0.00013 0.00000 0.34001 0.33838 0.46295 D68 0.00255 0.00001 0.00000 -0.01358 -0.01358 -0.01104 D69 1.76909 0.00000 0.00000 0.02077 0.02072 1.78981 D70 -1.93667 0.00017 0.00000 0.01178 0.00973 -1.92694 D71 -1.77339 0.00004 0.00000 0.02110 0.02104 -1.75235 D72 -0.00685 0.00004 0.00000 0.05544 0.05535 0.04850 D73 2.57058 0.00020 0.00000 0.04645 0.04436 2.61494 D74 1.94367 -0.00021 0.00000 -0.05711 -0.05537 1.88829 D75 -2.57298 -0.00022 0.00000 -0.02276 -0.02107 -2.59404 D76 0.00445 -0.00005 0.00000 -0.03175 -0.03206 -0.02761 D77 2.05847 0.00004 0.00000 0.21130 0.20813 2.26661 D78 0.07350 0.00011 0.00000 0.24277 0.23952 0.31302 D79 -2.56450 -0.00009 0.00000 0.17634 0.17463 -2.38987 D80 -2.06117 0.00001 0.00000 -0.19514 -0.19262 -2.25379 D81 -0.08049 -0.00003 0.00000 -0.19279 -0.19015 -0.27064 D82 2.56788 0.00008 0.00000 -0.20627 -0.20595 2.36193 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.637258 0.001800 NO RMS Displacement 0.093538 0.001200 NO Predicted change in Energy=-4.819760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823891 -0.710633 1.538235 2 6 0 0.812490 0.700027 1.537758 3 6 0 1.104301 1.359707 0.356475 4 6 0 1.138271 -1.372445 0.367910 5 1 0 0.375800 -1.252768 2.367005 6 1 0 0.357406 1.236962 2.365773 7 1 0 0.965020 2.438836 0.309399 8 1 0 1.000307 -2.451376 0.317543 9 6 0 2.110232 0.779787 -0.618364 10 1 0 1.932000 1.177106 -1.626702 11 1 0 3.107279 1.142653 -0.333901 12 6 0 2.113461 -0.778880 -0.626268 13 1 0 3.121060 -1.138302 -0.374408 14 1 0 1.911543 -1.168438 -1.633374 15 6 0 -2.606242 0.012827 0.136097 16 6 0 -0.734004 -0.690567 -0.828971 17 6 0 -0.714867 0.692243 -0.825934 18 1 0 -3.045372 0.015898 1.136071 19 1 0 -0.413731 -1.357654 -1.617186 20 1 0 -0.410420 1.338824 -1.638788 21 1 0 -3.400014 0.007734 -0.636378 22 8 0 -1.766846 -1.125247 -0.007862 23 8 0 -1.766728 1.143742 -0.024743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410706 0.000000 3 C 2.400311 1.384110 0.000000 4 C 1.380757 2.402044 2.732387 0.000000 5 H 1.086994 2.166046 3.376087 2.142910 0.000000 6 H 2.166923 1.086743 2.147137 3.377900 2.489798 7 H 3.383653 2.134383 1.089098 3.815665 4.267184 8 H 2.133401 3.384603 3.812701 1.088882 2.454988 9 C 2.920093 2.517808 1.516086 2.559208 4.006490 10 H 3.848154 3.390386 2.156715 3.332971 4.927042 11 H 3.486175 2.994174 2.129707 3.270359 4.527020 12 C 2.520460 2.926209 2.560809 1.513837 3.493382 13 H 3.019616 3.516436 3.292651 2.130096 3.881352 14 H 3.384032 3.841244 3.317025 2.155158 4.285866 15 C 3.775606 3.758274 3.953578 3.999262 3.933351 16 C 2.833920 3.150683 2.998044 2.324413 3.429577 17 C 3.150418 2.814235 2.270016 3.020318 3.894545 18 H 3.957371 3.938590 4.430957 4.474420 3.850861 19 H 3.450655 3.961229 3.685622 2.519828 4.063020 20 H 3.977093 3.463238 2.505173 3.711639 4.835377 21 H 4.804827 4.790754 4.806500 4.848661 4.986576 22 O 3.045364 3.517605 3.814607 2.939731 3.201123 23 O 3.548650 3.048059 2.904269 3.863210 4.006762 6 7 8 9 10 6 H 0.000000 7 H 2.458124 0.000000 8 H 4.267600 4.890346 0.000000 9 C 3.490914 2.219166 3.542354 0.000000 10 H 4.292178 2.505094 4.220667 1.098351 0.000000 11 H 3.854729 2.585188 4.216724 1.098495 1.747513 12 C 4.012438 3.542328 2.219715 1.558691 2.204468 13 H 4.559414 4.232258 2.588543 2.181823 2.888463 14 H 4.918788 4.205080 2.506464 2.205744 2.345643 15 C 3.905531 4.320818 4.371775 4.837620 5.005861 16 C 3.887536 3.738413 2.724478 3.208734 3.351440 17 C 3.410789 2.676114 3.759216 2.834067 2.807530 18 H 3.818647 4.757863 4.808840 5.499257 5.809953 19 H 4.815666 4.475044 2.634181 3.454952 3.453629 20 H 4.078780 2.626270 4.492550 2.776234 2.348027 21 H 4.964083 5.085103 5.130303 5.564099 5.547841 22 O 3.965680 4.501826 3.085716 4.362752 4.647896 23 O 3.199251 3.041606 4.549562 3.938994 4.030878 11 12 13 14 15 11 H 0.000000 12 C 2.182989 0.000000 13 H 2.281356 1.099032 0.000000 14 H 2.908532 1.098540 1.746092 0.000000 15 C 5.843092 4.845988 5.864102 4.993676 0.000000 16 C 4.285002 2.856037 3.907507 2.806126 2.220674 17 C 3.879918 3.194293 4.274237 3.318452 2.228096 18 H 6.425380 5.509180 6.452798 5.800300 1.092150 19 H 4.505093 2.775535 3.753313 2.333016 3.123991 20 H 3.757049 3.446715 4.495126 3.417295 3.119314 21 H 6.612442 5.569315 6.626192 5.530824 1.107618 22 O 5.385793 3.944513 4.901648 4.021779 1.421450 23 O 4.883802 4.371976 5.405595 4.632877 1.417611 16 17 18 19 20 16 C 0.000000 17 C 1.382946 0.000000 18 H 3.114949 3.120603 0.000000 19 H 1.081139 2.217846 4.048777 0.000000 20 H 2.208832 1.082352 4.048821 2.696567 0.000000 21 H 2.762666 2.777498 1.807599 3.426974 3.422616 22 O 1.389220 2.253702 2.060442 2.115386 3.251378 23 O 2.253440 1.397201 2.062632 3.259364 2.117255 21 22 23 21 H 0.000000 22 O 2.084685 0.000000 23 O 2.081402 2.269052 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.844089 -0.729502 1.451697 2 6 0 0.822268 0.680847 1.474689 3 6 0 1.082283 1.361916 0.298127 4 6 0 1.136671 -1.369714 0.263836 5 1 0 0.418959 -1.288517 2.281350 6 1 0 0.382165 1.200685 2.321500 7 1 0 0.934008 2.440556 0.271973 8 1 0 1.005565 -2.448720 0.198854 9 6 0 2.070057 0.805762 -0.708606 10 1 0 1.866030 1.218052 -1.705985 11 1 0 3.070604 1.171666 -0.440817 12 6 0 2.084610 -0.752499 -0.742226 13 1 0 3.100297 -1.108151 -0.519149 14 1 0 1.862740 -1.127161 -1.750785 15 6 0 -2.622266 -0.009921 0.139529 16 6 0 -0.767300 -0.682973 -0.879046 17 6 0 -0.758306 0.699711 -0.853691 18 1 0 -3.038571 -0.026537 1.149087 19 1 0 -0.460105 -1.334635 -1.685167 20 1 0 -0.477189 1.361782 -1.662469 21 1 0 -3.433327 -0.008590 -0.614790 22 8 0 -1.777981 -1.138959 -0.042069 23 8 0 -1.794995 1.129936 -0.021613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676861 0.9966777 0.9245979 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5284759152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009459 -0.000710 -0.003773 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490079874 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307637 0.000075027 0.000953630 2 6 0.000070705 0.000265139 -0.000274821 3 6 0.000455125 0.000003549 0.000338364 4 6 -0.000598782 -0.000452068 -0.000839198 5 1 -0.000056292 0.000000388 -0.000021217 6 1 -0.000205028 -0.000023795 -0.000055321 7 1 -0.000121472 -0.000063622 -0.000192309 8 1 0.000337756 -0.000041767 0.000057304 9 6 -0.000651801 -0.000326951 -0.000032460 10 1 0.000009283 -0.000105300 0.000054792 11 1 -0.000041011 -0.000027156 0.000109692 12 6 0.000314944 0.000471488 -0.000007220 13 1 -0.000147896 -0.000001843 0.000044511 14 1 -0.000068517 0.000118002 0.000102956 15 6 0.001496084 -0.000723724 0.002659101 16 6 0.004282884 -0.001409630 -0.000018803 17 6 0.000125063 0.001530803 -0.001139466 18 1 0.000636522 0.000301580 0.000529167 19 1 -0.000199677 0.000078561 -0.000273479 20 1 0.000198921 0.000098875 0.000149865 21 1 0.002019908 -0.000233128 0.000150443 22 8 -0.005689391 -0.001387658 -0.001250702 23 8 -0.002474965 0.001853229 -0.001044829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689391 RMS 0.001138055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969315 RMS 0.000514128 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00173 0.00265 0.00417 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03216 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05188 0.05471 0.07196 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09372 Eigenvalues --- 0.09510 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12558 0.14558 0.18552 0.18961 Eigenvalues --- 0.22739 0.25278 0.25517 0.25887 0.28470 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31805 Eigenvalues --- 0.31909 0.32729 0.33950 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36959 0.38791 0.39045 Eigenvalues --- 0.41450 0.41523 0.43836 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 -0.56334 -0.56033 -0.17538 0.17443 -0.15634 D79 R21 D12 D6 D19 1 0.15392 0.12359 -0.11776 0.11775 0.11212 RFO step: Lambda0=8.188395165D-06 Lambda=-1.34014139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05105128 RMS(Int)= 0.00310877 Iteration 2 RMS(Cart)= 0.00378542 RMS(Int)= 0.00101614 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00101614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 0.00044 0.00000 0.00224 0.00196 2.66781 R2 2.60925 0.00084 0.00000 0.00398 0.00386 2.61311 R3 2.05412 0.00001 0.00000 0.00018 0.00018 2.05431 R4 2.61559 -0.00001 0.00000 -0.00243 -0.00258 2.61301 R5 2.05365 0.00003 0.00000 0.00066 0.00066 2.05431 R6 2.05810 -0.00004 0.00000 -0.00040 -0.00040 2.05769 R7 2.86499 -0.00032 0.00000 -0.00312 -0.00287 2.86212 R8 4.28971 -0.00026 0.00000 0.05716 0.05710 4.34681 R9 2.05769 0.00000 0.00000 0.00006 0.00006 2.05775 R10 2.86074 0.00001 0.00000 0.00117 0.00138 2.86212 R11 4.39250 -0.00021 0.00000 -0.03456 -0.03470 4.35780 R12 2.07558 -0.00009 0.00000 -0.00025 -0.00025 2.07533 R13 2.07585 -0.00002 0.00000 0.00049 0.00049 2.07634 R14 2.94550 -0.00020 0.00000 -0.00288 -0.00228 2.94322 R15 2.07687 -0.00012 0.00000 -0.00062 -0.00062 2.07625 R16 2.07594 -0.00012 0.00000 -0.00034 -0.00034 2.07560 R17 2.06386 0.00023 0.00000 0.00321 0.00321 2.06708 R18 2.09309 -0.00155 0.00000 -0.00682 -0.00682 2.08627 R19 2.68615 -0.00095 0.00000 -0.00173 -0.00210 2.68405 R20 2.67890 0.00009 0.00000 0.00690 0.00693 2.68583 R21 2.61339 0.00185 0.00000 0.00126 0.00114 2.61453 R22 2.04306 0.00009 0.00000 0.00030 0.00030 2.04336 R23 2.62524 0.00297 0.00000 0.00899 0.00880 2.63404 R24 2.04535 0.00000 0.00000 -0.00176 -0.00176 2.04359 R25 2.64033 0.00117 0.00000 -0.00737 -0.00704 2.63329 A1 2.07242 -0.00015 0.00000 -0.00328 -0.00309 2.06933 A2 2.08939 0.00009 0.00000 0.00101 0.00088 2.09027 A3 2.09561 0.00005 0.00000 0.00075 0.00066 2.09626 A4 2.06596 0.00016 0.00000 0.00264 0.00279 2.06875 A5 2.09115 -0.00008 0.00000 -0.00095 -0.00105 2.09010 A6 2.09795 -0.00007 0.00000 -0.00094 -0.00101 2.09694 A7 2.07393 0.00009 0.00000 0.00369 0.00346 2.07739 A8 2.10174 -0.00015 0.00000 0.00269 0.00251 2.10425 A9 1.70667 0.00019 0.00000 -0.00620 -0.00595 1.70072 A10 2.02202 0.00010 0.00000 0.00154 0.00177 2.02379 A11 1.73791 -0.00018 0.00000 -0.00309 -0.00303 1.73488 A12 1.65523 -0.00011 0.00000 -0.00889 -0.00920 1.64603 A13 2.07749 0.00012 0.00000 0.00042 0.00013 2.07762 A14 2.11224 -0.00029 0.00000 -0.00462 -0.00479 2.10746 A15 1.68347 0.00012 0.00000 0.01401 0.01425 1.69772 A16 2.02612 0.00013 0.00000 -0.00319 -0.00292 2.02320 A17 1.73635 0.00009 0.00000 0.00083 0.00091 1.73727 A18 1.63654 -0.00011 0.00000 0.00367 0.00335 1.63989 A19 1.92225 -0.00004 0.00000 0.00141 0.00143 1.92368 A20 1.88532 -0.00017 0.00000 -0.00077 -0.00074 1.88458 A21 1.96832 0.00034 0.00000 0.00130 0.00124 1.96957 A22 1.83955 0.00009 0.00000 -0.00084 -0.00085 1.83870 A23 1.93630 -0.00012 0.00000 0.00013 0.00019 1.93649 A24 1.90684 -0.00013 0.00000 -0.00145 -0.00148 1.90536 A25 1.96863 0.00011 0.00000 0.00079 0.00067 1.96930 A26 1.88795 -0.00008 0.00000 -0.00133 -0.00130 1.88665 A27 1.92263 -0.00003 0.00000 -0.00052 -0.00048 1.92215 A28 1.90473 -0.00002 0.00000 0.00089 0.00088 1.90562 A29 1.93786 -0.00005 0.00000 -0.00110 -0.00103 1.93683 A30 1.83655 0.00006 0.00000 0.00131 0.00129 1.83784 A31 1.92882 0.00108 0.00000 0.00258 0.00245 1.93127 A32 1.90966 -0.00001 0.00000 0.00394 0.00532 1.91498 A33 1.91745 -0.00034 0.00000 -0.00575 -0.00442 1.91303 A34 1.92717 -0.00155 0.00000 -0.01413 -0.01276 1.91441 A35 1.92724 -0.00132 0.00000 -0.01305 -0.01172 1.91552 A36 1.85201 0.00217 0.00000 0.02727 0.02173 1.87374 A37 1.85568 -0.00001 0.00000 0.01153 0.01167 1.86735 A38 1.52657 0.00033 0.00000 0.01687 0.01686 1.54343 A39 1.77493 0.00045 0.00000 0.01476 0.01570 1.79063 A40 2.23250 -0.00023 0.00000 -0.01063 -0.01057 2.22193 A41 1.89848 -0.00032 0.00000 0.00508 0.00286 1.90135 A42 2.04665 0.00021 0.00000 -0.01635 -0.01565 2.03100 A43 1.88204 -0.00019 0.00000 -0.01297 -0.01300 1.86903 A44 1.56091 0.00020 0.00000 -0.01328 -0.01342 1.54750 A45 1.78197 -0.00011 0.00000 0.00233 0.00369 1.78566 A46 2.21376 -0.00014 0.00000 0.00618 0.00641 2.22017 A47 1.89015 0.00019 0.00000 0.01392 0.01218 1.90233 A48 2.03685 0.00000 0.00000 -0.00669 -0.00595 2.03090 A49 1.82180 -0.00065 0.00000 0.03538 0.02794 1.84974 A50 1.82668 -0.00054 0.00000 0.02861 0.02230 1.84897 D1 0.01164 -0.00011 0.00000 -0.01297 -0.01297 -0.00133 D2 2.90130 -0.00008 0.00000 -0.00979 -0.00988 2.89142 D3 -2.88825 -0.00005 0.00000 -0.00610 -0.00600 -2.89425 D4 0.00141 -0.00002 0.00000 -0.00292 -0.00291 -0.00150 D5 -2.97831 -0.00011 0.00000 -0.00797 -0.00785 -2.98616 D6 0.56425 -0.00001 0.00000 0.01373 0.01373 0.57798 D7 -1.15226 0.00010 0.00000 0.00157 0.00190 -1.15036 D8 -0.07930 -0.00017 0.00000 -0.01483 -0.01482 -0.09412 D9 -2.81993 -0.00007 0.00000 0.00687 0.00676 -2.81316 D10 1.74675 0.00004 0.00000 -0.00529 -0.00506 1.74168 D11 2.99644 0.00006 0.00000 -0.00783 -0.00795 2.98850 D12 -0.59526 0.00018 0.00000 0.01224 0.01224 -0.58302 D13 1.15549 0.00013 0.00000 -0.00149 -0.00175 1.15374 D14 0.10780 0.00002 0.00000 -0.01102 -0.01105 0.09675 D15 2.79928 0.00015 0.00000 0.00905 0.00914 2.80843 D16 -1.73315 0.00010 0.00000 -0.00469 -0.00485 -1.73801 D17 2.74699 -0.00001 0.00000 -0.01069 -0.01069 2.73630 D18 -1.53560 -0.00001 0.00000 -0.01137 -0.01136 -1.54695 D19 0.57352 -0.00007 0.00000 -0.01289 -0.01294 0.56058 D20 -0.83195 0.00011 0.00000 0.00933 0.00932 -0.82263 D21 1.16865 0.00011 0.00000 0.00865 0.00865 1.17730 D22 -3.00542 0.00005 0.00000 0.00713 0.00707 -2.99835 D23 0.96734 -0.00013 0.00000 0.00155 0.00149 0.96883 D24 2.96794 -0.00014 0.00000 0.00087 0.00082 2.96877 D25 -1.20613 -0.00020 0.00000 -0.00065 -0.00076 -1.20689 D26 -0.98800 -0.00002 0.00000 -0.00510 -0.00475 -0.99275 D27 3.04710 0.00010 0.00000 -0.00321 -0.00339 3.04371 D28 1.00115 0.00007 0.00000 0.00658 0.00554 1.00668 D29 -3.10167 -0.00011 0.00000 -0.00642 -0.00594 -3.10762 D30 0.93343 0.00000 0.00000 -0.00453 -0.00458 0.92885 D31 -1.11252 -0.00003 0.00000 0.00525 0.00434 -1.10819 D32 1.13487 -0.00016 0.00000 -0.00537 -0.00512 1.12975 D33 -1.11321 -0.00004 0.00000 -0.00347 -0.00376 -1.11697 D34 3.12402 -0.00007 0.00000 0.00631 0.00516 3.12918 D35 -0.52474 0.00000 0.00000 -0.01493 -0.01485 -0.53959 D36 1.58373 0.00000 0.00000 -0.01422 -0.01421 1.56952 D37 -2.70077 0.00000 0.00000 -0.01367 -0.01364 -2.71440 D38 3.00663 0.00009 0.00000 0.00536 0.00540 3.01203 D39 -1.16809 0.00009 0.00000 0.00607 0.00605 -1.16204 D40 0.83060 0.00010 0.00000 0.00662 0.00662 0.83722 D41 1.21799 0.00003 0.00000 0.00309 0.00317 1.22115 D42 -2.95673 0.00002 0.00000 0.00380 0.00381 -2.95292 D43 -0.95804 0.00003 0.00000 0.00435 0.00438 -0.95366 D44 1.00704 -0.00010 0.00000 -0.00717 -0.00753 0.99951 D45 -3.02645 -0.00023 0.00000 -0.01060 -0.01050 -3.03695 D46 -0.97867 0.00007 0.00000 -0.02293 -0.02169 -1.00035 D47 3.11775 0.00007 0.00000 -0.00286 -0.00336 3.11439 D48 -0.91574 -0.00006 0.00000 -0.00629 -0.00632 -0.92206 D49 1.13204 0.00025 0.00000 -0.01862 -0.01751 1.11453 D50 -1.11910 0.00020 0.00000 -0.00519 -0.00546 -1.12456 D51 1.13059 0.00006 0.00000 -0.00861 -0.00843 1.12216 D52 -3.10481 0.00037 0.00000 -0.02094 -0.01961 -3.12443 D53 -0.02713 0.00005 0.00000 0.01371 0.01371 -0.01343 D54 -2.12599 0.00010 0.00000 0.01426 0.01430 -2.11169 D55 2.14055 0.00006 0.00000 0.01277 0.01279 2.15334 D56 -2.19289 -0.00006 0.00000 0.01078 0.01075 -2.18213 D57 1.99144 -0.00001 0.00000 0.01133 0.01135 2.00279 D58 -0.02520 -0.00005 0.00000 0.00984 0.00984 -0.01537 D59 2.06966 -0.00003 0.00000 0.01258 0.01255 2.08221 D60 -0.02920 0.00001 0.00000 0.01314 0.01314 -0.01605 D61 -2.04584 -0.00002 0.00000 0.01165 0.01163 -2.03421 D62 -2.54676 0.00052 0.00000 0.18366 0.18446 -2.36230 D63 1.60977 0.00018 0.00000 0.18698 0.18617 1.79595 D64 -0.47897 0.00132 0.00000 0.19413 0.19446 -0.28451 D65 2.52558 0.00010 0.00000 -0.16103 -0.16191 2.36367 D66 -1.62575 0.00035 0.00000 -0.17024 -0.16937 -1.79512 D67 0.46295 -0.00094 0.00000 -0.17809 -0.17832 0.28463 D68 -0.01104 -0.00002 0.00000 0.00694 0.00694 -0.00410 D69 1.78981 0.00001 0.00000 -0.01879 -0.01892 1.77089 D70 -1.92694 0.00011 0.00000 0.00391 0.00328 -1.92366 D71 -1.75235 -0.00035 0.00000 -0.02076 -0.02071 -1.77306 D72 0.04850 -0.00032 0.00000 -0.04648 -0.04656 0.00194 D73 2.61494 -0.00022 0.00000 -0.02379 -0.02437 2.59057 D74 1.88829 0.00036 0.00000 0.03119 0.03162 1.91991 D75 -2.59404 0.00039 0.00000 0.00546 0.00577 -2.58827 D76 -0.02761 0.00049 0.00000 0.02816 0.02796 0.00036 D77 2.26661 -0.00137 0.00000 -0.11430 -0.11510 2.15150 D78 0.31302 -0.00144 0.00000 -0.13563 -0.13647 0.17655 D79 -2.38987 -0.00070 0.00000 -0.09098 -0.09147 -2.48134 D80 -2.25379 0.00098 0.00000 0.10139 0.10193 -2.15186 D81 -0.27064 0.00078 0.00000 0.09320 0.09368 -0.17696 D82 2.36193 0.00081 0.00000 0.11721 0.11697 2.47890 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.333416 0.001800 NO RMS Displacement 0.050790 0.001200 NO Predicted change in Energy=-8.559833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787455 -0.706284 1.530219 2 6 0 0.782767 0.705451 1.529009 3 6 0 1.104435 1.365962 0.357585 4 6 0 1.111871 -1.367378 0.359816 5 1 0 0.322646 -1.246782 2.350940 6 1 0 0.313100 1.244097 2.348183 7 1 0 0.964834 2.444519 0.303758 8 1 0 0.977207 -2.446675 0.307641 9 6 0 2.117394 0.779875 -0.603839 10 1 0 1.955242 1.177134 -1.614769 11 1 0 3.113043 1.137452 -0.307060 12 6 0 2.114306 -0.777594 -0.610337 13 1 0 3.113001 -1.141772 -0.332618 14 1 0 1.935058 -1.166146 -1.621918 15 6 0 -2.579307 0.002513 0.175650 16 6 0 -0.717366 -0.694055 -0.872416 17 6 0 -0.715761 0.689489 -0.875437 18 1 0 -2.868936 0.006412 1.230453 19 1 0 -0.388043 -1.351531 -1.665182 20 1 0 -0.385982 1.341286 -1.672854 21 1 0 -3.472380 0.001607 -0.473389 22 8 0 -1.786675 -1.143527 -0.099475 23 8 0 -1.783074 1.145982 -0.104575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411743 0.000000 3 C 2.402030 1.382744 0.000000 4 C 1.382800 2.402487 2.733351 0.000000 5 H 1.087092 2.167602 3.378031 2.145226 0.000000 6 H 2.167502 1.087094 2.145587 3.378083 2.490899 7 H 3.385739 2.135122 1.088885 3.815143 4.269551 8 H 2.135337 3.386066 3.815086 1.088916 2.458304 9 C 2.920892 2.517103 1.514569 2.559375 4.007390 10 H 3.847329 3.388292 2.156318 3.329384 4.926214 11 H 3.490460 2.997993 2.128022 3.274688 4.531650 12 C 2.519444 2.923905 2.559599 1.514568 3.492756 13 H 3.011308 3.508259 3.286252 2.129527 3.872802 14 H 3.385917 3.841743 3.319629 2.155319 4.288353 15 C 3.697612 3.691781 3.932180 3.941486 3.835878 16 C 2.835011 3.158458 3.012561 2.306050 3.431786 17 C 3.161490 2.833231 2.300232 3.016088 3.903452 18 H 3.737244 3.729977 4.289283 4.300248 3.607241 19 H 3.465361 3.975529 3.701870 2.520041 4.079863 20 H 3.978590 3.467303 2.518855 3.702995 4.836442 21 H 4.760436 4.755131 4.847599 4.856306 4.892600 22 O 3.077861 3.559875 3.855509 2.943234 3.234877 23 O 3.565258 3.073468 2.932523 3.861780 4.023547 6 7 8 9 10 6 H 0.000000 7 H 2.458749 0.000000 8 H 4.269268 4.891211 0.000000 9 C 3.490761 2.218821 3.541390 0.000000 10 H 4.290233 2.503581 4.217132 1.098220 0.000000 11 H 3.860229 2.587726 4.217300 1.098752 1.747049 12 C 4.010539 3.541026 2.218448 1.557485 2.203439 13 H 4.551760 4.228603 2.583471 2.181175 2.891651 14 H 4.919525 4.205528 2.506079 2.203798 2.343378 15 C 3.824585 4.305896 4.320270 4.823991 5.014725 16 C 3.897506 3.750177 2.708466 3.206316 3.345933 17 C 3.428975 2.700931 3.755174 2.847578 2.814012 18 H 3.592567 4.636909 4.654249 5.369019 5.721763 19 H 4.830734 4.485197 2.637286 3.456379 3.447851 20 H 4.082512 2.636062 4.486568 2.779364 2.347690 21 H 4.882101 5.124514 5.138377 5.645200 5.669541 22 O 4.012585 4.539545 3.082690 4.381279 4.656557 23 O 3.227940 3.066584 4.549314 3.949298 4.031955 11 12 13 14 15 11 H 0.000000 12 C 2.181021 0.000000 13 H 2.279367 1.098702 0.000000 14 H 2.902251 1.098361 1.746550 0.000000 15 C 5.824426 4.822483 5.828387 4.997650 0.000000 16 C 4.283232 2.845001 3.894040 2.796422 2.247326 17 C 3.896596 3.198732 4.278737 3.320761 2.247114 18 H 6.279114 5.369905 6.288489 5.708702 1.093851 19 H 4.505234 2.775582 3.751938 2.330888 3.166028 20 H 3.761665 3.445292 4.494964 3.417168 3.165431 21 H 6.684729 5.642426 6.685385 5.650058 1.104007 22 O 5.408622 3.951271 4.905220 4.021149 1.420341 23 O 4.900310 4.375559 5.409009 4.633873 1.421279 16 17 18 19 20 16 C 0.000000 17 C 1.383548 0.000000 18 H 3.089008 3.088289 0.000000 19 H 1.081298 2.212884 4.047659 0.000000 20 H 2.212042 1.081420 4.046745 2.692829 0.000000 21 H 2.869368 2.869455 1.807553 3.572742 3.572017 22 O 1.393874 2.260292 2.064548 2.109709 3.257569 23 O 2.260763 1.393475 2.063980 3.258708 2.109386 21 22 23 21 H 0.000000 22 O 2.071894 0.000000 23 O 2.073493 2.289517 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.819325 -0.708010 1.466765 2 6 0 0.813596 0.703721 1.467835 3 6 0 1.099635 1.366225 0.288322 4 6 0 1.109085 -1.367109 0.286188 5 1 0 0.379640 -1.250086 2.300192 6 1 0 0.368239 1.240787 2.301496 7 1 0 0.957719 2.444755 0.240326 8 1 0 0.973691 -2.446429 0.236426 9 6 0 2.083823 0.782342 -0.703835 10 1 0 1.891244 1.180987 -1.708864 11 1 0 3.087643 1.140230 -0.436406 12 6 0 2.081653 -0.775117 -0.712598 13 1 0 3.088463 -1.138952 -0.465405 14 1 0 1.872527 -1.162294 -1.718957 15 6 0 -2.586925 0.000256 0.214504 16 6 0 -0.756646 -0.693334 -0.889798 17 6 0 -0.756119 0.690213 -0.890769 18 1 0 -2.844900 0.002360 1.277498 19 1 0 -0.450697 -1.349376 -1.693048 20 1 0 -0.450787 1.343451 -1.696698 21 1 0 -3.498998 -0.000358 -0.407553 22 8 0 -1.802053 -1.144771 -0.085925 23 8 0 -1.800240 1.144746 -0.087661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515565 0.9975143 0.9262638 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8483192051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007409 0.001193 0.002897 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575797 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014074 0.000015725 -0.000225184 2 6 -0.000109820 -0.000077681 -0.000007670 3 6 0.000054298 -0.000019844 0.000091340 4 6 -0.000099049 0.000119108 0.000131427 5 1 0.000007786 0.000003433 0.000014659 6 1 0.000005746 -0.000007005 0.000003374 7 1 -0.000021131 0.000009973 0.000026182 8 1 -0.000033614 0.000000182 0.000049894 9 6 0.000057964 0.000047538 0.000000341 10 1 -0.000036100 0.000018887 -0.000014204 11 1 0.000005105 0.000008444 -0.000056634 12 6 -0.000016571 -0.000068226 0.000004906 13 1 0.000007398 -0.000006838 0.000015574 14 1 0.000030847 -0.000011899 -0.000016354 15 6 0.000185279 0.000364482 -0.001010202 16 6 -0.001110789 0.000326291 0.000335313 17 6 -0.000435814 -0.000302642 0.000187751 18 1 0.000144970 -0.000095526 -0.000108564 19 1 0.000018525 0.000011318 0.000021870 20 1 0.000084785 -0.000001981 0.000058101 21 1 -0.000483619 0.000095238 0.000220321 22 8 0.001258879 -0.000066943 0.000156245 23 8 0.000470852 -0.000362035 0.000121516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258879 RMS 0.000280484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977515 RMS 0.000135103 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00026 0.00186 0.00353 0.00446 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02375 0.02528 0.02833 0.03217 0.03493 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07940 0.08524 0.09193 0.09446 Eigenvalues --- 0.09531 0.10089 0.10657 0.10962 0.11803 Eigenvalues --- 0.11867 0.12636 0.14565 0.18601 0.18982 Eigenvalues --- 0.23142 0.25512 0.25790 0.25891 0.28657 Eigenvalues --- 0.29199 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32739 0.33960 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37268 0.38792 0.39083 Eigenvalues --- 0.41531 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56365 0.56002 -0.17484 0.17422 0.15688 D79 R21 D12 D6 D19 1 -0.15559 -0.12391 0.11804 -0.11727 -0.11250 RFO step: Lambda0=5.113635965D-07 Lambda=-2.14470885D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874051 RMS(Int)= 0.00005142 Iteration 2 RMS(Cart)= 0.00006215 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66781 -0.00011 0.00000 -0.00060 -0.00059 2.66722 R2 2.61311 -0.00019 0.00000 0.00064 0.00064 2.61376 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 2.61301 -0.00002 0.00000 -0.00060 -0.00059 2.61242 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R6 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R7 2.86212 0.00001 0.00000 -0.00041 -0.00042 2.86170 R8 4.34681 -0.00001 0.00000 0.01373 0.01373 4.36054 R9 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R10 2.86212 0.00001 0.00000 0.00072 0.00072 2.86284 R11 4.35780 -0.00005 0.00000 -0.02018 -0.02019 4.33762 R12 2.07533 0.00002 0.00000 0.00033 0.00033 2.07566 R13 2.07634 -0.00001 0.00000 0.00005 0.00005 2.07639 R14 2.94322 0.00001 0.00000 0.00032 0.00032 2.94354 R15 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07619 R16 2.07560 0.00001 0.00000 -0.00017 -0.00017 2.07543 R17 2.06708 -0.00014 0.00000 -0.00048 -0.00048 2.06660 R18 2.08627 0.00026 0.00000 0.00095 0.00095 2.08722 R19 2.68405 0.00011 0.00000 0.00017 0.00017 2.68423 R20 2.68583 -0.00035 0.00000 -0.00091 -0.00090 2.68492 R21 2.61453 -0.00032 0.00000 -0.00036 -0.00037 2.61416 R22 2.04336 -0.00002 0.00000 0.00044 0.00044 2.04380 R23 2.63404 -0.00098 0.00000 -0.00083 -0.00083 2.63321 R24 2.04359 -0.00002 0.00000 -0.00035 -0.00035 2.04324 R25 2.63329 -0.00062 0.00000 -0.00339 -0.00340 2.62989 A1 2.06933 0.00004 0.00000 -0.00121 -0.00122 2.06811 A2 2.09027 -0.00002 0.00000 0.00022 0.00023 2.09050 A3 2.09626 -0.00001 0.00000 0.00088 0.00089 2.09715 A4 2.06875 -0.00003 0.00000 0.00098 0.00096 2.06972 A5 2.09010 0.00001 0.00000 -0.00002 -0.00002 2.09009 A6 2.09694 0.00003 0.00000 -0.00059 -0.00058 2.09636 A7 2.07739 -0.00002 0.00000 -0.00003 -0.00004 2.07735 A8 2.10425 0.00005 0.00000 0.00358 0.00354 2.10779 A9 1.70072 -0.00008 0.00000 -0.00452 -0.00451 1.69621 A10 2.02379 -0.00002 0.00000 0.00023 0.00023 2.02402 A11 1.73488 0.00002 0.00000 0.00091 0.00091 1.73579 A12 1.64603 0.00003 0.00000 -0.00528 -0.00529 1.64074 A13 2.07762 -0.00002 0.00000 -0.00089 -0.00090 2.07672 A14 2.10746 0.00004 0.00000 -0.00334 -0.00339 2.10406 A15 1.69772 -0.00005 0.00000 0.00408 0.00410 1.70182 A16 2.02320 -0.00002 0.00000 0.00015 0.00015 2.02335 A17 1.73727 0.00000 0.00000 -0.00105 -0.00105 1.73622 A18 1.63989 0.00005 0.00000 0.00683 0.00683 1.64672 A19 1.92368 0.00001 0.00000 -0.00112 -0.00110 1.92258 A20 1.88458 0.00003 0.00000 0.00218 0.00220 1.88678 A21 1.96957 -0.00007 0.00000 -0.00044 -0.00052 1.96904 A22 1.83870 -0.00002 0.00000 -0.00096 -0.00097 1.83773 A23 1.93649 0.00003 0.00000 0.00044 0.00046 1.93694 A24 1.90536 0.00002 0.00000 -0.00006 -0.00003 1.90533 A25 1.96930 -0.00002 0.00000 0.00002 -0.00006 1.96924 A26 1.88665 0.00001 0.00000 -0.00155 -0.00152 1.88513 A27 1.92215 0.00000 0.00000 0.00088 0.00091 1.92306 A28 1.90562 0.00001 0.00000 0.00011 0.00014 1.90575 A29 1.93683 0.00001 0.00000 -0.00036 -0.00034 1.93649 A30 1.83784 -0.00001 0.00000 0.00092 0.00090 1.83875 A31 1.93127 -0.00018 0.00000 -0.00173 -0.00173 1.92955 A32 1.91498 -0.00027 0.00000 -0.00221 -0.00221 1.91277 A33 1.91303 -0.00013 0.00000 -0.00169 -0.00169 1.91134 A34 1.91441 0.00038 0.00000 0.00371 0.00371 1.91812 A35 1.91552 0.00024 0.00000 0.00266 0.00266 1.91818 A36 1.87374 -0.00003 0.00000 -0.00070 -0.00072 1.87302 A37 1.86735 -0.00001 0.00000 0.00394 0.00392 1.87127 A38 1.54343 0.00003 0.00000 0.00630 0.00632 1.54975 A39 1.79063 -0.00027 0.00000 -0.00392 -0.00390 1.78673 A40 2.22193 -0.00002 0.00000 -0.00352 -0.00355 2.21838 A41 1.90135 0.00020 0.00000 -0.00026 -0.00026 1.90108 A42 2.03100 -0.00007 0.00000 -0.00008 -0.00008 2.03092 A43 1.86903 0.00004 0.00000 -0.00363 -0.00365 1.86538 A44 1.54750 -0.00001 0.00000 -0.00656 -0.00655 1.54095 A45 1.78566 -0.00017 0.00000 0.00005 0.00007 1.78573 A46 2.22017 0.00002 0.00000 0.00311 0.00307 2.22324 A47 1.90233 0.00004 0.00000 0.00027 0.00025 1.90258 A48 2.03090 0.00000 0.00000 0.00245 0.00244 2.03333 A49 1.84974 -0.00019 0.00000 -0.00168 -0.00170 1.84804 A50 1.84897 -0.00012 0.00000 -0.00131 -0.00134 1.84763 D1 -0.00133 -0.00001 0.00000 -0.00066 -0.00066 -0.00199 D2 2.89142 0.00000 0.00000 0.00088 0.00089 2.89231 D3 -2.89425 -0.00002 0.00000 -0.00034 -0.00034 -2.89459 D4 -0.00150 -0.00001 0.00000 0.00120 0.00121 -0.00029 D5 -2.98616 0.00001 0.00000 -0.00326 -0.00326 -2.98942 D6 0.57798 0.00000 0.00000 0.00763 0.00761 0.58559 D7 -1.15036 -0.00003 0.00000 -0.00226 -0.00226 -1.15262 D8 -0.09412 0.00001 0.00000 -0.00368 -0.00368 -0.09780 D9 -2.81316 0.00001 0.00000 0.00721 0.00719 -2.80597 D10 1.74168 -0.00003 0.00000 -0.00268 -0.00267 1.73901 D11 2.98850 -0.00002 0.00000 -0.00391 -0.00390 2.98460 D12 -0.58302 0.00001 0.00000 0.00603 0.00605 -0.57696 D13 1.15374 0.00001 0.00000 -0.00220 -0.00221 1.15153 D14 0.09675 -0.00002 0.00000 -0.00554 -0.00554 0.09121 D15 2.80843 0.00000 0.00000 0.00440 0.00441 2.81284 D16 -1.73801 0.00000 0.00000 -0.00384 -0.00385 -1.74185 D17 2.73630 -0.00003 0.00000 -0.01988 -0.01990 2.71640 D18 -1.54695 -0.00004 0.00000 -0.02040 -0.02041 -1.56736 D19 0.56058 -0.00003 0.00000 -0.01927 -0.01927 0.54131 D20 -0.82263 -0.00001 0.00000 -0.01033 -0.01033 -0.83296 D21 1.17730 -0.00001 0.00000 -0.01085 -0.01084 1.16646 D22 -2.99835 0.00000 0.00000 -0.00972 -0.00971 -3.00806 D23 0.96883 0.00003 0.00000 -0.01199 -0.01199 0.95684 D24 2.96877 0.00003 0.00000 -0.01251 -0.01250 2.95627 D25 -1.20689 0.00004 0.00000 -0.01138 -0.01137 -1.21825 D26 -0.99275 0.00000 0.00000 -0.00704 -0.00703 -0.99978 D27 3.04371 -0.00003 0.00000 -0.00711 -0.00712 3.03660 D28 1.00668 -0.00001 0.00000 -0.00810 -0.00811 0.99857 D29 -3.10762 0.00003 0.00000 -0.00600 -0.00599 -3.11361 D30 0.92885 0.00000 0.00000 -0.00607 -0.00608 0.92277 D31 -1.10819 0.00002 0.00000 -0.00706 -0.00707 -1.11526 D32 1.12975 0.00005 0.00000 -0.00520 -0.00520 1.12455 D33 -1.11697 0.00002 0.00000 -0.00527 -0.00528 -1.12225 D34 3.12918 0.00003 0.00000 -0.00626 -0.00627 3.12290 D35 -0.53959 0.00000 0.00000 -0.02066 -0.02066 -0.56025 D36 1.56952 0.00001 0.00000 -0.02157 -0.02157 1.54795 D37 -2.71440 0.00000 0.00000 -0.02087 -0.02086 -2.73526 D38 3.01203 0.00000 0.00000 -0.00989 -0.00989 3.00214 D39 -1.16204 0.00001 0.00000 -0.01080 -0.01081 -1.17285 D40 0.83722 0.00000 0.00000 -0.01010 -0.01010 0.82712 D41 1.22115 -0.00002 0.00000 -0.01224 -0.01225 1.20890 D42 -2.95292 -0.00001 0.00000 -0.01315 -0.01317 -2.96609 D43 -0.95366 -0.00001 0.00000 -0.01245 -0.01246 -0.96612 D44 0.99951 0.00004 0.00000 -0.00666 -0.00667 0.99284 D45 -3.03695 0.00002 0.00000 -0.00726 -0.00724 -3.04419 D46 -1.00035 -0.00006 0.00000 -0.00617 -0.00617 -1.00652 D47 3.11439 0.00000 0.00000 -0.00674 -0.00675 3.10765 D48 -0.92206 -0.00001 0.00000 -0.00734 -0.00732 -0.92939 D49 1.11453 -0.00010 0.00000 -0.00625 -0.00625 1.10828 D50 -1.12456 -0.00001 0.00000 -0.00522 -0.00522 -1.12979 D51 1.12216 -0.00002 0.00000 -0.00582 -0.00580 1.11636 D52 -3.12443 -0.00011 0.00000 -0.00474 -0.00472 -3.12915 D53 -0.01343 0.00001 0.00000 0.02470 0.02470 0.01128 D54 -2.11169 0.00000 0.00000 0.02657 0.02657 -2.08511 D55 2.15334 0.00001 0.00000 0.02560 0.02559 2.17894 D56 -2.18213 0.00003 0.00000 0.02618 0.02619 -2.15595 D57 2.00279 0.00002 0.00000 0.02805 0.02806 2.03085 D58 -0.01537 0.00003 0.00000 0.02708 0.02708 0.01171 D59 2.08221 0.00002 0.00000 0.02713 0.02712 2.10933 D60 -0.01605 0.00002 0.00000 0.02899 0.02899 0.01294 D61 -2.03421 0.00002 0.00000 0.02802 0.02801 -2.00620 D62 -2.36230 0.00004 0.00000 -0.00487 -0.00487 -2.36717 D63 1.79595 0.00019 0.00000 -0.00369 -0.00369 1.79226 D64 -0.28451 -0.00029 0.00000 -0.00854 -0.00854 -0.29305 D65 2.36367 -0.00018 0.00000 0.00878 0.00878 2.37245 D66 -1.79512 -0.00033 0.00000 0.00725 0.00725 -1.78787 D67 0.28463 0.00024 0.00000 0.01277 0.01277 0.29740 D68 -0.00410 -0.00001 0.00000 0.00812 0.00812 0.00402 D69 1.77089 0.00002 0.00000 -0.00226 -0.00228 1.76861 D70 -1.92366 0.00014 0.00000 0.00968 0.00968 -1.91398 D71 -1.77306 -0.00002 0.00000 -0.00199 -0.00197 -1.77503 D72 0.00194 0.00001 0.00000 -0.01237 -0.01237 -0.01043 D73 2.59057 0.00013 0.00000 -0.00043 -0.00041 2.59016 D74 1.91991 -0.00023 0.00000 0.00539 0.00540 1.92531 D75 -2.58827 -0.00020 0.00000 -0.00500 -0.00501 -2.59328 D76 0.00036 -0.00008 0.00000 0.00695 0.00695 0.00731 D77 2.15150 0.00016 0.00000 0.00357 0.00355 2.15505 D78 0.17655 0.00022 0.00000 0.00107 0.00107 0.17762 D79 -2.48134 0.00003 0.00000 0.00875 0.00877 -2.47257 D80 -2.15186 -0.00012 0.00000 -0.00816 -0.00814 -2.16001 D81 -0.17696 -0.00013 0.00000 -0.01212 -0.01212 -0.18908 D82 2.47890 -0.00002 0.00000 -0.00130 -0.00130 2.47759 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.043800 0.001800 NO RMS Displacement 0.008741 0.001200 NO Predicted change in Energy=-1.061858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783217 -0.704857 1.529125 2 6 0 0.786974 0.706569 1.529634 3 6 0 1.112151 1.367590 0.359837 4 6 0 1.102996 -1.365136 0.356585 5 1 0 0.315672 -1.243773 2.349304 6 1 0 0.321934 1.247006 2.350287 7 1 0 0.975238 2.446575 0.307148 8 1 0 0.964748 -2.443978 0.303897 9 6 0 2.114971 0.778299 -0.609874 10 1 0 1.937857 1.168526 -1.621221 11 1 0 3.113894 1.140608 -0.330238 12 6 0 2.116142 -0.779346 -0.605422 13 1 0 3.111651 -1.138925 -0.310889 14 1 0 1.951452 -1.175102 -1.616585 15 6 0 -2.578792 -0.003346 0.173546 16 6 0 -0.714418 -0.690710 -0.872588 17 6 0 -0.718821 0.692636 -0.871634 18 1 0 -2.872588 -0.006134 1.226939 19 1 0 -0.386690 -1.341562 -1.671771 20 1 0 -0.388266 1.350689 -1.663322 21 1 0 -3.470782 -0.001066 -0.477828 22 8 0 -1.781984 -1.146555 -0.101764 23 8 0 -1.781720 1.142030 -0.093778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.402181 1.382431 0.000000 4 C 1.383140 2.401640 2.732744 0.000000 5 H 1.087070 2.167445 3.378102 2.146052 0.000000 6 H 2.167224 1.087109 2.144965 3.377602 2.490787 7 H 3.385502 2.134839 1.088912 3.814172 4.268969 8 H 2.135106 3.385260 3.814828 1.088939 2.458756 9 C 2.923805 2.519170 1.514349 2.559775 4.010360 10 H 3.842843 3.386122 2.155460 3.320866 4.920949 11 H 3.506426 3.010327 2.129484 3.285451 4.549204 12 C 2.517643 2.921146 2.559113 1.514949 3.491101 13 H 2.999278 3.492491 3.275744 2.128706 3.860715 14 H 3.388421 3.846478 3.328056 2.156245 4.290544 15 C 3.692264 3.697477 3.941729 3.929826 3.827597 16 C 2.830431 3.158677 3.015266 2.295367 3.427471 17 C 3.157966 2.834379 2.307497 3.010310 3.897986 18 H 3.734226 3.740584 4.303153 4.290649 3.599507 19 H 3.466960 3.977603 3.703169 2.516733 4.083126 20 H 3.973583 3.462809 2.518871 3.698593 4.829899 21 H 4.756016 4.760161 4.855736 4.845243 4.886126 22 O 3.071669 3.563015 3.861349 2.929329 3.227591 23 O 3.552986 3.069736 2.937878 3.848414 4.007462 6 7 8 9 10 6 H 0.000000 7 H 2.457680 0.000000 8 H 4.268992 4.890565 0.000000 9 C 3.492453 2.218798 3.541336 0.000000 10 H 4.288385 2.505724 4.207518 1.098394 0.000000 11 H 3.871896 2.585665 4.227317 1.098777 1.746563 12 C 4.007680 3.541329 2.218911 1.557652 2.204051 13 H 4.533988 4.219247 2.586565 2.181401 2.901568 14 H 4.925243 4.215482 2.504373 2.203629 2.343672 15 C 3.836116 4.318691 4.304690 4.822461 4.999459 16 C 3.900730 3.753568 2.697715 3.198820 3.324421 17 C 3.430929 2.708443 3.748950 2.847146 2.801123 18 H 3.610712 4.654843 4.638991 5.372613 5.712462 19 H 4.835265 4.485638 2.635331 3.446700 3.421493 20 H 4.077278 2.634931 4.483313 2.775533 2.333625 21 H 4.892914 5.135584 5.123753 5.641408 5.650546 22 O 4.020965 4.547534 3.064703 4.376014 4.637409 23 O 3.226427 3.076263 4.534389 3.947513 4.021074 11 12 13 14 15 11 H 0.000000 12 C 2.181160 0.000000 13 H 2.279616 1.098675 0.000000 14 H 2.892831 1.098270 1.747058 0.000000 15 C 5.828302 4.821967 5.822831 5.010059 0.000000 16 C 4.278299 2.844522 3.892970 2.809810 2.245608 17 C 3.896601 3.205404 4.282706 3.342718 2.244166 18 H 6.291088 5.370552 6.281660 5.720444 1.093600 19 H 4.496106 2.778012 3.759182 2.344709 3.162488 20 H 3.753182 3.453732 4.502963 3.443267 3.163210 21 H 6.684546 5.642315 6.682142 5.663546 1.104509 22 O 5.408598 3.947644 4.898107 4.029149 1.420431 23 O 4.901321 4.375704 5.403237 4.650228 1.420800 16 17 18 19 20 16 C 0.000000 17 C 1.383353 0.000000 18 H 3.087775 3.087232 0.000000 19 H 1.081531 2.210994 4.045440 0.000000 20 H 2.213356 1.081236 4.045545 2.692265 0.000000 21 H 2.868621 2.865238 1.806680 3.568481 3.568549 22 O 1.393435 2.259566 2.062869 2.109454 3.258396 23 O 2.259339 1.391678 2.062176 3.256440 2.109199 21 22 23 21 H 0.000000 22 O 2.074996 0.000000 23 O 2.075354 2.288599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.811905 -0.699503 1.469861 2 6 0 0.817992 0.711904 1.464103 3 6 0 1.109977 1.367298 0.282444 4 6 0 1.096247 -1.365396 0.291382 5 1 0 0.367610 -1.234049 2.305674 6 1 0 0.377985 1.256696 2.295609 7 1 0 0.973356 2.446286 0.229066 8 1 0 0.954750 -2.444210 0.247456 9 6 0 2.083104 0.772058 -0.713531 10 1 0 1.877192 1.158233 -1.720973 11 1 0 3.090355 1.133803 -0.464740 12 6 0 2.081847 -0.785553 -0.702320 13 1 0 3.084937 -1.145618 -0.435390 14 1 0 1.887071 -1.185374 -1.706512 15 6 0 -2.587075 0.002098 0.209898 16 6 0 -0.755154 -0.693066 -0.887176 17 6 0 -0.757257 0.690277 -0.892128 18 1 0 -2.850010 0.004372 1.271416 19 1 0 -0.451956 -1.347937 -1.692733 20 1 0 -0.448867 1.344324 -1.695986 21 1 0 -3.497688 0.003146 -0.415179 22 8 0 -1.800517 -1.143695 -0.083552 23 8 0 -1.796264 1.144900 -0.085561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528920 0.9986430 0.9271485 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0841703310 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002574 0.000171 0.001090 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582775 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060328 -0.000052875 -0.000109074 2 6 0.000061827 -0.000019522 0.000110526 3 6 -0.000161006 0.000083871 -0.000109436 4 6 0.000149459 0.000060876 0.000130758 5 1 -0.000044461 0.000009231 -0.000022233 6 1 0.000012911 0.000004751 0.000001807 7 1 0.000065766 0.000012641 0.000044346 8 1 -0.000045480 0.000008945 -0.000023239 9 6 0.000110727 -0.000028584 -0.000010587 10 1 0.000002003 -0.000009199 0.000014344 11 1 -0.000020477 0.000010200 0.000007067 12 6 -0.000137237 -0.000038263 -0.000005697 13 1 0.000009350 -0.000000690 -0.000009769 14 1 -0.000008528 -0.000001066 -0.000009271 15 6 -0.000064872 -0.000002347 0.000093543 16 6 -0.000289320 -0.000032996 -0.000340805 17 6 0.000464555 -0.000047087 0.000076902 18 1 -0.000019442 -0.000033493 0.000019620 19 1 0.000057413 -0.000017010 0.000046826 20 1 -0.000037839 -0.000035348 -0.000068940 21 1 0.000043255 0.000016327 -0.000030930 22 8 0.000236954 0.000080658 0.000125062 23 8 -0.000325228 0.000030979 0.000069180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464555 RMS 0.000108701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312230 RMS 0.000040444 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00239 0.00362 0.00456 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02528 0.02834 0.03216 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09446 Eigenvalues --- 0.09539 0.10106 0.10658 0.10962 0.11803 Eigenvalues --- 0.11868 0.12636 0.14565 0.18600 0.18981 Eigenvalues --- 0.23130 0.25513 0.25784 0.25892 0.28657 Eigenvalues --- 0.29187 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31969 0.32742 0.33963 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37273 0.38793 0.39085 Eigenvalues --- 0.41533 0.41593 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56410 0.55946 -0.17533 0.17390 0.15665 D79 R21 D12 D6 D19 1 -0.15560 -0.12385 0.11849 -0.11681 -0.11263 RFO step: Lambda0=1.401530766D-10 Lambda=-8.06899020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267539 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00006 0.00006 2.66728 R2 2.61376 -0.00008 0.00000 -0.00115 -0.00115 2.61261 R3 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R4 2.61242 0.00007 0.00000 0.00111 0.00111 2.61353 R5 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05424 R6 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R7 2.86170 0.00005 0.00000 0.00070 0.00070 2.86241 R8 4.36054 0.00000 0.00000 -0.01612 -0.01612 4.34441 R9 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05769 R10 2.86284 -0.00006 0.00000 -0.00078 -0.00077 2.86206 R11 4.33762 -0.00005 0.00000 0.01585 0.01585 4.35346 R12 2.07566 -0.00002 0.00000 0.00001 0.00001 2.07567 R13 2.07639 -0.00001 0.00000 -0.00021 -0.00021 2.07618 R14 2.94354 0.00003 0.00000 -0.00002 -0.00001 2.94352 R15 2.07619 0.00001 0.00000 0.00020 0.00020 2.07640 R16 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R17 2.06660 0.00002 0.00000 0.00007 0.00007 2.06667 R18 2.08722 -0.00002 0.00000 -0.00011 -0.00011 2.08711 R19 2.68423 0.00002 0.00000 0.00074 0.00073 2.68496 R20 2.68492 0.00000 0.00000 -0.00080 -0.00081 2.68412 R21 2.61416 -0.00004 0.00000 0.00003 0.00003 2.61419 R22 2.04380 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R23 2.63321 -0.00007 0.00000 -0.00171 -0.00170 2.63151 R24 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R25 2.62989 0.00031 0.00000 0.00292 0.00292 2.63281 A1 2.06811 0.00003 0.00000 0.00090 0.00090 2.06901 A2 2.09050 -0.00002 0.00000 -0.00030 -0.00030 2.09019 A3 2.09715 -0.00001 0.00000 -0.00017 -0.00017 2.09698 A4 2.06972 -0.00002 0.00000 -0.00087 -0.00087 2.06884 A5 2.09009 0.00002 0.00000 0.00022 0.00022 2.09031 A6 2.09636 0.00000 0.00000 0.00002 0.00001 2.09637 A7 2.07735 0.00000 0.00000 -0.00079 -0.00080 2.07655 A8 2.10779 -0.00002 0.00000 -0.00062 -0.00063 2.10716 A9 1.69621 -0.00002 0.00000 0.00294 0.00295 1.69916 A10 2.02402 0.00002 0.00000 -0.00105 -0.00105 2.02297 A11 1.73579 0.00005 0.00000 0.00155 0.00155 1.73734 A12 1.64074 -0.00001 0.00000 0.00153 0.00152 1.64227 A13 2.07672 -0.00001 0.00000 0.00079 0.00078 2.07750 A14 2.10406 0.00003 0.00000 0.00077 0.00076 2.10483 A15 1.70182 0.00000 0.00000 -0.00339 -0.00339 1.69843 A16 2.02335 0.00000 0.00000 0.00106 0.00105 2.02441 A17 1.73622 -0.00003 0.00000 -0.00128 -0.00127 1.73494 A18 1.64672 -0.00001 0.00000 -0.00151 -0.00151 1.64521 A19 1.92258 0.00000 0.00000 -0.00056 -0.00056 1.92201 A20 1.88678 0.00000 0.00000 0.00020 0.00020 1.88698 A21 1.96904 -0.00002 0.00000 -0.00015 -0.00015 1.96890 A22 1.83773 0.00000 0.00000 0.00024 0.00024 1.83798 A23 1.93694 0.00000 0.00000 -0.00020 -0.00020 1.93675 A24 1.90533 0.00002 0.00000 0.00052 0.00052 1.90585 A25 1.96924 0.00002 0.00000 0.00020 0.00020 1.96944 A26 1.88513 -0.00001 0.00000 -0.00023 -0.00023 1.88490 A27 1.92306 0.00000 0.00000 0.00052 0.00052 1.92358 A28 1.90575 -0.00001 0.00000 -0.00044 -0.00044 1.90531 A29 1.93649 0.00000 0.00000 0.00014 0.00014 1.93663 A30 1.83875 0.00000 0.00000 -0.00023 -0.00023 1.83852 A31 1.92955 0.00002 0.00000 0.00040 0.00040 1.92995 A32 1.91277 0.00001 0.00000 -0.00081 -0.00080 1.91197 A33 1.91134 0.00003 0.00000 0.00136 0.00136 1.91271 A34 1.91812 -0.00002 0.00000 -0.00045 -0.00045 1.91767 A35 1.91818 -0.00001 0.00000 -0.00045 -0.00045 1.91772 A36 1.87302 -0.00004 0.00000 -0.00007 -0.00007 1.87295 A37 1.87127 0.00000 0.00000 -0.00418 -0.00418 1.86709 A38 1.54975 -0.00001 0.00000 -0.00456 -0.00454 1.54521 A39 1.78673 -0.00009 0.00000 -0.00330 -0.00329 1.78344 A40 2.21838 0.00003 0.00000 0.00351 0.00348 2.22185 A41 1.90108 0.00001 0.00000 0.00144 0.00142 1.90251 A42 2.03092 0.00001 0.00000 0.00166 0.00163 2.03254 A43 1.86538 0.00002 0.00000 0.00422 0.00421 1.86960 A44 1.54095 0.00004 0.00000 0.00529 0.00530 1.54626 A45 1.78573 0.00002 0.00000 0.00221 0.00221 1.78794 A46 2.22324 -0.00004 0.00000 -0.00317 -0.00321 2.22003 A47 1.90258 -0.00005 0.00000 -0.00164 -0.00165 1.90093 A48 2.03333 0.00005 0.00000 -0.00149 -0.00152 2.03181 A49 1.84804 0.00009 0.00000 -0.00034 -0.00034 1.84770 A50 1.84763 -0.00002 0.00000 0.00068 0.00068 1.84831 D1 -0.00199 0.00004 0.00000 0.00664 0.00664 0.00465 D2 2.89231 0.00002 0.00000 0.00379 0.00379 2.89609 D3 -2.89459 0.00003 0.00000 0.00476 0.00476 -2.88983 D4 -0.00029 0.00001 0.00000 0.00191 0.00191 0.00161 D5 -2.98942 0.00000 0.00000 0.00240 0.00240 -2.98703 D6 0.58559 -0.00004 0.00000 -0.00467 -0.00467 0.58092 D7 -1.15262 -0.00003 0.00000 -0.00095 -0.00095 -1.15357 D8 -0.09780 0.00001 0.00000 0.00426 0.00426 -0.09354 D9 -2.80597 -0.00003 0.00000 -0.00280 -0.00280 -2.80878 D10 1.73901 -0.00003 0.00000 0.00091 0.00091 1.73992 D11 2.98460 0.00000 0.00000 0.00267 0.00267 2.98726 D12 -0.57696 -0.00001 0.00000 -0.00423 -0.00423 -0.58119 D13 1.15153 -0.00004 0.00000 -0.00073 -0.00073 1.15080 D14 0.09121 0.00002 0.00000 0.00550 0.00550 0.09671 D15 2.81284 0.00001 0.00000 -0.00140 -0.00140 2.81144 D16 -1.74185 -0.00002 0.00000 0.00210 0.00210 -1.73975 D17 2.71640 -0.00001 0.00000 -0.00076 -0.00076 2.71564 D18 -1.56736 -0.00001 0.00000 -0.00066 -0.00066 -1.56802 D19 0.54131 0.00000 0.00000 0.00004 0.00004 0.54135 D20 -0.83296 -0.00003 0.00000 -0.00740 -0.00740 -0.84036 D21 1.16646 -0.00003 0.00000 -0.00730 -0.00730 1.15916 D22 -3.00806 -0.00002 0.00000 -0.00660 -0.00660 -3.01466 D23 0.95684 0.00002 0.00000 -0.00506 -0.00506 0.95178 D24 2.95627 0.00002 0.00000 -0.00496 -0.00496 2.95131 D25 -1.21825 0.00003 0.00000 -0.00426 -0.00426 -1.22251 D26 -0.99978 0.00000 0.00000 -0.00132 -0.00132 -1.00110 D27 3.03660 0.00002 0.00000 -0.00073 -0.00074 3.03586 D28 0.99857 -0.00004 0.00000 -0.00059 -0.00059 0.99799 D29 -3.11361 0.00000 0.00000 -0.00167 -0.00167 -3.11528 D30 0.92277 0.00002 0.00000 -0.00109 -0.00109 0.92167 D31 -1.11526 -0.00004 0.00000 -0.00094 -0.00094 -1.11620 D32 1.12455 -0.00003 0.00000 -0.00119 -0.00119 1.12336 D33 -1.12225 0.00000 0.00000 -0.00060 -0.00061 -1.12287 D34 3.12290 -0.00006 0.00000 -0.00046 -0.00046 3.12245 D35 -0.56025 0.00003 0.00000 0.00045 0.00045 -0.55980 D36 1.54795 0.00002 0.00000 -0.00015 -0.00015 1.54780 D37 -2.73526 0.00001 0.00000 -0.00028 -0.00028 -2.73554 D38 3.00214 -0.00001 0.00000 -0.00635 -0.00635 2.99579 D39 -1.17285 -0.00002 0.00000 -0.00694 -0.00695 -1.17979 D40 0.82712 -0.00002 0.00000 -0.00707 -0.00707 0.82005 D41 1.20890 0.00002 0.00000 -0.00433 -0.00433 1.20457 D42 -2.96609 0.00001 0.00000 -0.00493 -0.00492 -2.97101 D43 -0.96612 0.00001 0.00000 -0.00505 -0.00505 -0.97117 D44 0.99284 0.00000 0.00000 -0.00116 -0.00115 0.99169 D45 -3.04419 0.00002 0.00000 -0.00006 -0.00005 -3.04424 D46 -1.00652 0.00002 0.00000 0.00029 0.00029 -1.00623 D47 3.10765 -0.00002 0.00000 -0.00159 -0.00159 3.10606 D48 -0.92939 0.00000 0.00000 -0.00049 -0.00048 -0.92987 D49 1.10828 0.00001 0.00000 -0.00014 -0.00014 1.10814 D50 -1.12979 -0.00003 0.00000 -0.00107 -0.00106 -1.13085 D51 1.11636 0.00000 0.00000 0.00004 0.00004 1.11640 D52 -3.12915 0.00000 0.00000 0.00038 0.00038 -3.12877 D53 0.01128 -0.00002 0.00000 0.00152 0.00152 0.01280 D54 -2.08511 -0.00001 0.00000 0.00200 0.00200 -2.08312 D55 2.17894 -0.00001 0.00000 0.00246 0.00246 2.18140 D56 -2.15595 -0.00001 0.00000 0.00253 0.00253 -2.15342 D57 2.03085 0.00000 0.00000 0.00300 0.00300 2.03385 D58 0.01171 0.00000 0.00000 0.00347 0.00347 0.01518 D59 2.10933 -0.00002 0.00000 0.00204 0.00204 2.11137 D60 0.01294 -0.00001 0.00000 0.00251 0.00251 0.01545 D61 -2.00620 -0.00001 0.00000 0.00298 0.00298 -2.00322 D62 -2.36717 -0.00006 0.00000 -0.00329 -0.00329 -2.37046 D63 1.79226 -0.00008 0.00000 -0.00298 -0.00298 1.78928 D64 -0.29305 -0.00003 0.00000 -0.00214 -0.00214 -0.29519 D65 2.37245 -0.00004 0.00000 -0.00247 -0.00247 2.36997 D66 -1.78787 0.00000 0.00000 -0.00139 -0.00139 -1.78925 D67 0.29740 -0.00005 0.00000 -0.00222 -0.00222 0.29518 D68 0.00402 0.00002 0.00000 0.00147 0.00147 0.00550 D69 1.76861 0.00007 0.00000 0.01064 0.01062 1.77924 D70 -1.91398 0.00000 0.00000 -0.00234 -0.00233 -1.91631 D71 -1.77503 0.00002 0.00000 0.00942 0.00943 -1.76559 D72 -0.01043 0.00007 0.00000 0.01858 0.01858 0.00815 D73 2.59016 0.00001 0.00000 0.00561 0.00562 2.59578 D74 1.92531 -0.00009 0.00000 -0.00366 -0.00366 1.92164 D75 -2.59328 -0.00004 0.00000 0.00550 0.00548 -2.58780 D76 0.00731 -0.00010 0.00000 -0.00747 -0.00747 -0.00017 D77 2.15505 0.00004 0.00000 0.00010 0.00010 2.15515 D78 0.17762 0.00008 0.00000 0.00579 0.00579 0.18341 D79 -2.47257 -0.00002 0.00000 -0.00639 -0.00639 -2.47895 D80 -2.16001 0.00007 0.00000 0.00071 0.00071 -2.15930 D81 -0.18908 0.00008 0.00000 0.00585 0.00585 -0.18323 D82 2.47759 0.00000 0.00000 -0.00612 -0.00612 2.47147 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009844 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-4.043431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782582 -0.706147 1.528697 2 6 0 0.786628 0.705311 1.529493 3 6 0 1.108802 1.365736 0.357835 4 6 0 1.106271 -1.367068 0.358311 5 1 0 0.313324 -1.244862 2.348083 6 1 0 0.321838 1.245858 2.350150 7 1 0 0.974278 2.445138 0.306529 8 1 0 0.965905 -2.445514 0.304278 9 6 0 2.112960 0.777134 -0.611492 10 1 0 1.933165 1.164486 -1.623476 11 1 0 3.110920 1.143258 -0.333827 12 6 0 2.118363 -0.780482 -0.603674 13 1 0 3.114679 -1.136284 -0.306892 14 1 0 1.956662 -1.178993 -1.614206 15 6 0 -2.578324 -0.001696 0.174447 16 6 0 -0.716646 -0.687879 -0.875771 17 6 0 -0.716156 0.695476 -0.869161 18 1 0 -2.872034 -0.007472 1.227890 19 1 0 -0.385122 -1.339510 -1.672470 20 1 0 -0.390155 1.352979 -1.663481 21 1 0 -3.470064 0.001474 -0.477166 22 8 0 -1.781308 -1.144693 -0.103134 23 8 0 -1.781730 1.143786 -0.091576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411464 0.000000 3 C 2.402090 1.383019 0.000000 4 C 1.382532 2.401789 2.732804 0.000000 5 H 1.087111 2.167321 3.377735 2.145435 0.000000 6 H 2.167347 1.087060 2.145462 3.377889 2.490735 7 H 3.385416 2.134913 1.088963 3.814842 4.268595 8 H 2.134996 3.385408 3.814303 1.088884 2.458570 9 C 2.924114 2.519551 1.514721 2.559598 4.010766 10 H 3.841785 3.386238 2.155381 3.319639 4.919566 11 H 3.508625 3.010995 2.129874 3.286245 4.552175 12 C 2.517309 2.920874 2.559289 1.514539 3.490944 13 H 2.998847 3.490503 3.274982 2.128253 3.861124 14 H 3.388198 3.847392 3.329182 2.156238 4.290062 15 C 3.691333 3.695797 3.936801 3.933738 3.825152 16 C 2.833635 3.160080 3.011873 2.303754 3.429913 17 C 3.156024 2.830548 2.298965 3.013638 3.895562 18 H 3.732942 3.739630 4.299971 4.293202 3.596175 19 H 3.465855 3.975784 3.697608 2.519739 4.081866 20 H 3.975590 3.464012 2.516496 3.704806 4.830767 21 H 4.754915 4.758308 4.850202 4.849100 4.883586 22 O 3.070624 3.561219 3.855837 2.932660 3.225830 23 O 3.552919 3.068646 2.933668 3.853224 4.005849 6 7 8 9 10 6 H 0.000000 7 H 2.457710 0.000000 8 H 4.269267 4.890660 0.000000 9 C 3.492728 2.218468 3.541162 0.000000 10 H 4.288672 2.506882 4.205226 1.098399 0.000000 11 H 3.872110 2.582670 4.229367 1.098667 1.746640 12 C 4.007323 3.541472 2.219204 1.557645 2.203904 13 H 4.531494 4.217131 2.589371 2.181144 2.902225 14 H 4.926324 4.217657 2.503249 2.203700 2.343615 15 C 3.834191 4.315718 4.307049 4.820003 4.994602 16 C 3.901840 3.751380 2.704214 3.197308 3.318406 17 C 3.426999 2.702061 3.751281 2.841999 2.794256 18 H 3.609865 4.653850 4.639708 5.371136 5.709091 19 H 4.833776 4.481961 2.637433 3.441841 3.412749 20 H 4.077701 2.633521 4.487708 2.775584 2.331297 21 H 4.890883 5.132042 5.126035 5.638250 5.644601 22 O 4.019522 4.544003 3.066807 4.372319 4.630449 23 O 3.224507 3.073692 4.537540 3.946309 4.018407 11 12 13 14 15 11 H 0.000000 12 C 2.181459 0.000000 13 H 2.279704 1.098782 0.000000 14 H 2.892150 1.098241 1.746968 0.000000 15 C 5.825527 4.823987 5.824884 5.015118 0.000000 16 C 4.277502 2.849542 3.899198 2.816568 2.244917 17 C 3.890193 3.206779 4.283315 3.348534 2.245626 18 H 6.289585 5.371800 6.282556 5.724183 1.093636 19 H 4.492039 2.778898 3.762275 2.348002 3.164014 20 H 3.750932 3.459408 4.507841 3.452659 3.162469 21 H 6.680836 5.644287 6.684485 5.668837 1.104450 22 O 5.405722 3.948497 4.900233 4.031989 1.420819 23 O 4.898643 4.379015 5.405544 4.657174 1.420373 16 17 18 19 20 16 C 0.000000 17 C 1.383371 0.000000 18 H 3.087724 3.088619 0.000000 19 H 1.081323 2.212704 4.046127 0.000000 20 H 2.211828 1.081448 4.046057 2.692509 0.000000 21 H 2.866253 2.866934 1.806913 3.569854 3.566476 22 O 1.392534 2.259993 2.062663 2.109527 3.257047 23 O 2.259283 1.393222 2.062801 3.258297 2.109769 21 22 23 21 H 0.000000 22 O 2.074969 0.000000 23 O 2.074616 2.288508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.812125 -0.703705 1.467624 2 6 0 0.815776 0.707754 1.466235 3 6 0 1.103779 1.366533 0.284793 4 6 0 1.102068 -1.366267 0.289346 5 1 0 0.366888 -1.241331 2.301011 6 1 0 0.374724 1.249391 2.299182 7 1 0 0.967511 2.445825 0.235814 8 1 0 0.960517 -2.444827 0.240970 9 6 0 2.079693 0.776757 -0.712271 10 1 0 1.870629 1.162573 -1.719206 11 1 0 3.085148 1.143542 -0.464083 12 6 0 2.085778 -0.780844 -0.702330 13 1 0 3.090356 -1.135957 -0.433929 14 1 0 1.895073 -1.180883 -1.707185 15 6 0 -2.586704 -0.002097 0.209986 16 6 0 -0.755934 -0.689357 -0.892561 17 6 0 -0.755661 0.694007 -0.887995 18 1 0 -2.849861 -0.006395 1.271480 19 1 0 -0.447369 -1.342077 -1.697547 20 1 0 -0.452933 1.350421 -1.692362 21 1 0 -3.496894 -0.000112 -0.415602 22 8 0 -1.797701 -1.145300 -0.088825 23 8 0 -1.798462 1.143193 -0.080613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529035 0.9988443 0.9273200 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0990448876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001623 0.000127 -0.000815 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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. SCF Done: E(RB3LYP) = -500.490583659 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032420 0.000030373 0.000105201 2 6 0.000007963 0.000033577 -0.000131109 3 6 0.000042654 -0.000018335 0.000122092 4 6 -0.000036509 -0.000019324 -0.000095446 5 1 0.000000061 0.000006972 -0.000006322 6 1 0.000003346 0.000005600 0.000008215 7 1 -0.000042433 -0.000009824 -0.000017301 8 1 0.000042465 -0.000012197 0.000027847 9 6 -0.000057933 -0.000003166 -0.000010161 10 1 0.000034897 0.000004054 -0.000001240 11 1 0.000003468 -0.000006650 0.000036042 12 6 0.000059736 -0.000009165 0.000010194 13 1 -0.000002429 -0.000009333 -0.000042906 14 1 -0.000038547 0.000003406 -0.000004541 15 6 0.000016875 -0.000097004 -0.000105002 16 6 0.000179730 0.000019365 0.000093251 17 6 -0.000382554 -0.000029692 -0.000054977 18 1 0.000003149 0.000032711 -0.000008740 19 1 -0.000050461 0.000021046 -0.000036842 20 1 0.000052884 0.000008947 0.000035347 21 1 -0.000038998 -0.000029437 0.000015164 22 8 -0.000044486 0.000052665 0.000036724 23 8 0.000279543 0.000025411 0.000024509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382554 RMS 0.000074966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195475 RMS 0.000026464 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00027 0.00327 0.00387 0.00526 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02302 Eigenvalues --- 0.02388 0.02529 0.02834 0.03216 0.03543 Eigenvalues --- 0.03626 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09475 Eigenvalues --- 0.09545 0.10132 0.10658 0.10969 0.11803 Eigenvalues --- 0.11868 0.12646 0.14569 0.18600 0.18982 Eigenvalues --- 0.23132 0.25514 0.25812 0.25894 0.28657 Eigenvalues --- 0.29240 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31973 0.32748 0.33969 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37317 0.38793 0.39094 Eigenvalues --- 0.41578 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56171 0.56162 0.17525 -0.17405 -0.15659 D82 R21 D12 D6 D19 1 0.15585 -0.12384 0.11790 -0.11744 -0.11318 RFO step: Lambda0=9.366517499D-09 Lambda=-5.76406693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00840088 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 0.00001 0.00001 2.66729 R2 2.61261 0.00008 0.00000 0.00035 0.00035 2.61296 R3 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05431 R4 2.61353 -0.00010 0.00000 -0.00032 -0.00033 2.61320 R5 2.05424 0.00001 0.00000 0.00005 0.00005 2.05430 R6 2.05784 0.00000 0.00000 -0.00009 -0.00009 2.05775 R7 2.86241 0.00000 0.00000 -0.00010 -0.00009 2.86231 R8 4.34441 0.00001 0.00000 0.00352 0.00352 4.34793 R9 2.05769 0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86206 0.00001 0.00000 0.00011 0.00012 2.86218 R11 4.35346 -0.00001 0.00000 -0.00254 -0.00254 4.35093 R12 2.07567 0.00000 0.00000 -0.00019 -0.00019 2.07548 R13 2.07618 0.00001 0.00000 0.00010 0.00010 2.07628 R14 2.94352 0.00000 0.00000 -0.00002 -0.00002 2.94350 R15 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R16 2.07537 0.00001 0.00000 0.00021 0.00021 2.07559 R17 2.06667 -0.00001 0.00000 0.00001 0.00001 2.06669 R18 2.08711 0.00002 0.00000 -0.00005 -0.00005 2.08705 R19 2.68496 -0.00007 0.00000 0.00040 0.00041 2.68537 R20 2.68412 0.00006 0.00000 -0.00028 -0.00028 2.68384 R21 2.61419 -0.00003 0.00000 0.00000 -0.00001 2.61418 R22 2.04341 0.00000 0.00000 0.00010 0.00010 2.04351 R23 2.63151 0.00000 0.00000 -0.00024 -0.00025 2.63126 R24 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04350 R25 2.63281 -0.00020 0.00000 -0.00036 -0.00036 2.63245 A1 2.06901 -0.00003 0.00000 0.00012 0.00011 2.06912 A2 2.09019 0.00001 0.00000 -0.00002 -0.00001 2.09018 A3 2.09698 0.00002 0.00000 -0.00046 -0.00046 2.09652 A4 2.06884 0.00003 0.00000 -0.00010 -0.00012 2.06873 A5 2.09031 -0.00001 0.00000 0.00005 0.00006 2.09037 A6 2.09637 -0.00001 0.00000 0.00055 0.00055 2.09692 A7 2.07655 -0.00001 0.00000 0.00068 0.00068 2.07723 A8 2.10716 0.00001 0.00000 -0.00191 -0.00192 2.10523 A9 1.69916 0.00000 0.00000 0.00061 0.00061 1.69977 A10 2.02297 0.00000 0.00000 0.00091 0.00093 2.02390 A11 1.73734 -0.00001 0.00000 -0.00209 -0.00208 1.73526 A12 1.64227 0.00000 0.00000 0.00217 0.00215 1.64442 A13 2.07750 0.00000 0.00000 -0.00054 -0.00054 2.07696 A14 2.10483 0.00000 0.00000 0.00180 0.00179 2.10661 A15 1.69843 -0.00002 0.00000 -0.00005 -0.00004 1.69839 A16 2.02441 -0.00001 0.00000 -0.00097 -0.00096 2.02345 A17 1.73494 0.00002 0.00000 0.00179 0.00179 1.73673 A18 1.64521 0.00001 0.00000 -0.00238 -0.00240 1.64281 A19 1.92201 0.00000 0.00000 0.00095 0.00097 1.92298 A20 1.88698 -0.00001 0.00000 -0.00135 -0.00133 1.88565 A21 1.96890 0.00002 0.00000 0.00036 0.00030 1.96920 A22 1.83798 0.00000 0.00000 0.00044 0.00043 1.83841 A23 1.93675 -0.00001 0.00000 -0.00012 -0.00011 1.93664 A24 1.90585 0.00000 0.00000 -0.00034 -0.00032 1.90553 A25 1.96944 -0.00003 0.00000 -0.00021 -0.00027 1.96917 A26 1.88490 0.00002 0.00000 0.00125 0.00127 1.88616 A27 1.92358 0.00000 0.00000 -0.00092 -0.00090 1.92268 A28 1.90531 0.00001 0.00000 0.00021 0.00023 1.90554 A29 1.93663 0.00001 0.00000 0.00014 0.00015 1.93678 A30 1.83852 -0.00001 0.00000 -0.00043 -0.00044 1.83808 A31 1.92995 -0.00002 0.00000 -0.00018 -0.00018 1.92976 A32 1.91197 0.00000 0.00000 -0.00026 -0.00027 1.91170 A33 1.91271 -0.00004 0.00000 0.00015 0.00015 1.91286 A34 1.91767 0.00001 0.00000 0.00015 0.00015 1.91783 A35 1.91772 0.00005 0.00000 -0.00013 -0.00013 1.91759 A36 1.87295 0.00000 0.00000 0.00029 0.00029 1.87324 A37 1.86709 0.00002 0.00000 0.00066 0.00064 1.86773 A38 1.54521 0.00002 0.00000 -0.00074 -0.00073 1.54448 A39 1.78344 -0.00001 0.00000 0.00381 0.00383 1.78726 A40 2.22185 -0.00001 0.00000 -0.00093 -0.00094 2.22091 A41 1.90251 -0.00001 0.00000 -0.00043 -0.00043 1.90208 A42 2.03254 0.00001 0.00000 -0.00042 -0.00042 2.03212 A43 1.86960 -0.00002 0.00000 -0.00068 -0.00070 1.86890 A44 1.54626 0.00000 0.00000 -0.00001 0.00000 1.54626 A45 1.78794 -0.00006 0.00000 -0.00232 -0.00230 1.78564 A46 2.22003 0.00000 0.00000 0.00085 0.00084 2.22086 A47 1.90093 0.00005 0.00000 0.00073 0.00074 1.90167 A48 2.03181 -0.00001 0.00000 -0.00009 -0.00009 2.03172 A49 1.84770 -0.00003 0.00000 0.00033 0.00032 1.84802 A50 1.84831 -0.00002 0.00000 0.00016 0.00015 1.84846 D1 0.00465 -0.00001 0.00000 -0.00649 -0.00648 -0.00184 D2 2.89609 0.00000 0.00000 -0.00419 -0.00419 2.89190 D3 -2.88983 0.00000 0.00000 -0.00481 -0.00481 -2.89464 D4 0.00161 0.00000 0.00000 -0.00252 -0.00252 -0.00091 D5 -2.98703 -0.00001 0.00000 0.00040 0.00040 -2.98662 D6 0.58092 0.00000 0.00000 -0.00011 -0.00012 0.58080 D7 -1.15357 0.00000 0.00000 0.00233 0.00234 -1.15123 D8 -0.09354 -0.00001 0.00000 -0.00121 -0.00121 -0.09474 D9 -2.80878 0.00000 0.00000 -0.00172 -0.00173 -2.81051 D10 1.73992 0.00000 0.00000 0.00072 0.00073 1.74065 D11 2.98726 -0.00001 0.00000 0.00016 0.00016 2.98743 D12 -0.58119 0.00001 0.00000 -0.00045 -0.00044 -0.58163 D13 1.15080 0.00001 0.00000 0.00206 0.00205 1.15285 D14 0.09671 -0.00001 0.00000 -0.00207 -0.00207 0.09465 D15 2.81144 0.00000 0.00000 -0.00268 -0.00267 2.80877 D16 -1.73975 0.00001 0.00000 -0.00017 -0.00018 -1.73993 D17 2.71564 0.00001 0.00000 0.01529 0.01528 2.73093 D18 -1.56802 0.00000 0.00000 0.01557 0.01558 -1.55244 D19 0.54135 0.00000 0.00000 0.01446 0.01446 0.55580 D20 -0.84036 0.00002 0.00000 0.01467 0.01466 -0.82570 D21 1.15916 0.00002 0.00000 0.01495 0.01496 1.17412 D22 -3.01466 0.00002 0.00000 0.01383 0.01384 -3.00082 D23 0.95178 0.00001 0.00000 0.01359 0.01359 0.96538 D24 2.95131 0.00000 0.00000 0.01388 0.01389 2.96520 D25 -1.22251 0.00000 0.00000 0.01276 0.01277 -1.20974 D26 -1.00110 -0.00001 0.00000 0.00875 0.00875 -0.99235 D27 3.03586 -0.00001 0.00000 0.00800 0.00800 3.04386 D28 0.99799 0.00001 0.00000 0.00829 0.00829 1.00628 D29 -3.11528 0.00000 0.00000 0.00840 0.00839 -3.10689 D30 0.92167 0.00000 0.00000 0.00765 0.00765 0.92932 D31 -1.11620 0.00002 0.00000 0.00794 0.00794 -1.10826 D32 1.12336 -0.00001 0.00000 0.00733 0.00731 1.13067 D33 -1.12287 0.00000 0.00000 0.00658 0.00656 -1.11630 D34 3.12245 0.00002 0.00000 0.00687 0.00685 3.12930 D35 -0.55980 0.00001 0.00000 0.01416 0.01416 -0.54564 D36 1.54780 0.00001 0.00000 0.01515 0.01515 1.56295 D37 -2.73554 0.00001 0.00000 0.01484 0.01485 -2.72069 D38 2.99579 0.00002 0.00000 0.01358 0.01358 3.00937 D39 -1.17979 0.00002 0.00000 0.01457 0.01457 -1.16523 D40 0.82005 0.00002 0.00000 0.01427 0.01427 0.83432 D41 1.20457 -0.00001 0.00000 0.01298 0.01297 1.21754 D42 -2.97101 0.00000 0.00000 0.01397 0.01396 -2.95705 D43 -0.97117 0.00000 0.00000 0.01366 0.01366 -0.95751 D44 0.99169 -0.00001 0.00000 0.00850 0.00851 1.00020 D45 -3.04424 -0.00001 0.00000 0.00737 0.00737 -3.03687 D46 -1.00623 0.00001 0.00000 0.00708 0.00708 -0.99915 D47 3.10606 0.00000 0.00000 0.00837 0.00838 3.11444 D48 -0.92987 0.00000 0.00000 0.00724 0.00724 -0.92263 D49 1.10814 0.00001 0.00000 0.00695 0.00695 1.11509 D50 -1.13085 -0.00001 0.00000 0.00714 0.00716 -1.12368 D51 1.11640 -0.00001 0.00000 0.00601 0.00602 1.12243 D52 -3.12877 0.00001 0.00000 0.00572 0.00573 -3.12303 D53 0.01280 0.00000 0.00000 -0.01964 -0.01964 -0.00684 D54 -2.08312 -0.00001 0.00000 -0.02123 -0.02123 -2.10434 D55 2.18140 -0.00001 0.00000 -0.02091 -0.02092 2.16048 D56 -2.15342 -0.00001 0.00000 -0.02107 -0.02107 -2.17448 D57 2.03385 -0.00002 0.00000 -0.02266 -0.02265 2.01120 D58 0.01518 -0.00002 0.00000 -0.02234 -0.02234 -0.00716 D59 2.11137 -0.00001 0.00000 -0.02134 -0.02134 2.09002 D60 0.01545 -0.00002 0.00000 -0.02293 -0.02293 -0.00748 D61 -2.00322 -0.00002 0.00000 -0.02261 -0.02262 -2.02584 D62 -2.37046 0.00003 0.00000 0.00195 0.00194 -2.36851 D63 1.78928 0.00004 0.00000 0.00225 0.00225 1.79153 D64 -0.29519 -0.00002 0.00000 0.00215 0.00215 -0.29304 D65 2.36997 0.00003 0.00000 -0.00397 -0.00397 2.36601 D66 -1.78925 0.00001 0.00000 -0.00418 -0.00418 -1.79343 D67 0.29518 0.00005 0.00000 -0.00390 -0.00390 0.29128 D68 0.00550 -0.00001 0.00000 -0.00997 -0.00997 -0.00448 D69 1.77924 -0.00002 0.00000 -0.01016 -0.01017 1.76907 D70 -1.91631 0.00005 0.00000 -0.00732 -0.00732 -1.92364 D71 -1.76559 -0.00004 0.00000 -0.00911 -0.00910 -1.77469 D72 0.00815 -0.00005 0.00000 -0.00929 -0.00929 -0.00114 D73 2.59578 0.00001 0.00000 -0.00645 -0.00644 2.58934 D74 1.92164 -0.00001 0.00000 -0.00547 -0.00546 1.91618 D75 -2.58780 -0.00003 0.00000 -0.00565 -0.00566 -2.59346 D76 -0.00017 0.00004 0.00000 -0.00281 -0.00281 -0.00298 D77 2.15515 0.00001 0.00000 0.00269 0.00267 2.15782 D78 0.18341 -0.00001 0.00000 0.00033 0.00033 0.18374 D79 -2.47895 0.00002 0.00000 0.00370 0.00371 -2.47524 D80 -2.15930 -0.00002 0.00000 0.00564 0.00565 -2.15365 D81 -0.18323 -0.00005 0.00000 0.00407 0.00407 -0.17916 D82 2.47147 0.00001 0.00000 0.00687 0.00687 2.47834 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.038700 0.001800 NO RMS Displacement 0.008401 0.001200 NO Predicted change in Energy=-2.906226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786237 -0.706655 1.529245 2 6 0 0.783096 0.704808 1.529318 3 6 0 1.105526 1.366050 0.358394 4 6 0 1.109358 -1.366750 0.358016 5 1 0 0.321129 -1.247312 2.349698 6 1 0 0.314897 1.243471 2.349313 7 1 0 0.966105 2.444699 0.305348 8 1 0 0.973711 -2.445923 0.305540 9 6 0 2.116409 0.779951 -0.605366 10 1 0 1.949783 1.175706 -1.616240 11 1 0 3.112861 1.139102 -0.313347 12 6 0 2.114809 -0.777678 -0.609496 13 1 0 3.112674 -1.140419 -0.326848 14 1 0 1.940130 -1.167887 -1.621228 15 6 0 -2.578431 0.002636 0.174262 16 6 0 -0.717396 -0.693619 -0.871195 17 6 0 -0.715579 0.689740 -0.874484 18 1 0 -2.870105 0.005793 1.228290 19 1 0 -0.389356 -1.350475 -1.665115 20 1 0 -0.384902 1.341905 -1.671166 21 1 0 -3.471527 0.000628 -0.475448 22 8 0 -1.782331 -1.143262 -0.094971 23 8 0 -1.782261 1.145529 -0.103133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411466 0.000000 3 C 2.401862 1.382846 0.000000 4 C 1.382718 2.402030 2.732802 0.000000 5 H 1.087096 2.167304 3.377902 2.145313 0.000000 6 H 2.167410 1.087088 2.145664 3.377823 2.490791 7 H 3.385455 2.135138 1.088915 3.814504 4.269227 8 H 2.134865 3.385420 3.814617 1.088929 2.457867 9 C 2.921629 2.517984 1.514672 2.559411 4.008145 10 H 3.845933 3.387837 2.155964 3.326873 4.924651 11 H 3.495017 3.001972 2.128882 3.277812 4.536579 12 C 2.518801 2.923311 2.559498 1.514601 3.492086 13 H 3.007581 3.503876 3.283380 2.129211 3.868856 14 H 3.386692 3.843392 3.322094 2.155722 4.289024 15 C 3.695952 3.691759 3.932473 3.938118 3.834363 16 C 2.832524 3.157458 3.012834 2.302411 3.429178 17 C 3.159633 2.832759 2.300828 3.013072 3.901574 18 H 3.737244 3.731638 4.290997 4.298532 3.607188 19 H 3.464167 3.975329 3.702535 2.517830 4.078499 20 H 3.976279 3.466008 2.518149 3.699622 4.834239 21 H 4.758948 4.755709 4.848616 4.852720 4.891118 22 O 3.070218 3.554588 3.852519 2.935474 3.226728 23 O 3.562643 3.072489 2.932738 3.858195 4.020736 6 7 8 9 10 6 H 0.000000 7 H 2.458620 0.000000 8 H 4.268802 4.890627 0.000000 9 C 3.491478 2.219005 3.541436 0.000000 10 H 4.289878 2.504089 4.214517 1.098296 0.000000 11 H 3.863839 2.587649 4.220354 1.098718 1.746889 12 C 4.009897 3.541210 2.218657 1.557635 2.203742 13 H 4.546682 4.226168 2.584458 2.181269 2.894699 14 H 4.921507 4.208467 2.505949 2.203889 2.343619 15 C 3.826469 4.306343 4.316293 4.822195 5.008664 16 C 3.897386 3.750662 2.704647 3.205078 3.341154 17 C 3.429485 2.701841 3.752138 2.846176 2.809007 18 H 3.596218 4.638598 4.651591 5.369072 5.717636 19 H 4.831166 4.485905 2.634661 3.455523 3.443189 20 H 4.082115 2.635902 4.483396 2.776379 2.341237 21 H 4.884766 5.125983 5.133779 5.643514 5.663286 22 O 4.008664 4.537358 3.074589 4.377148 4.649790 23 O 3.228336 3.067281 4.545429 3.947850 4.027227 11 12 13 14 15 11 H 0.000000 12 C 2.181251 0.000000 13 H 2.279560 1.098729 0.000000 14 H 2.899664 1.098353 1.746721 0.000000 15 C 5.824099 4.821791 5.826351 5.001131 0.000000 16 C 4.282631 2.845512 3.894276 2.801772 2.245262 17 C 3.895351 3.199161 4.278424 3.325838 2.245484 18 H 6.281475 5.370349 6.286963 5.712761 1.093644 19 H 4.504530 2.777278 3.754903 2.337043 3.163269 20 H 3.757545 3.445045 4.494682 3.421597 3.163988 21 H 6.684053 5.641886 6.683994 5.653696 1.104422 22 O 5.405533 3.947922 4.900495 4.023281 1.421036 23 O 4.899638 4.375190 5.407033 4.638180 1.420226 16 17 18 19 20 16 C 0.000000 17 C 1.383364 0.000000 18 H 3.087259 3.087301 0.000000 19 H 1.081379 2.212238 4.045414 0.000000 20 H 2.212208 1.081374 4.045773 2.692391 0.000000 21 H 2.867722 2.868685 1.806781 3.569393 3.571558 22 O 1.392404 2.259535 2.062668 2.109187 3.257800 23 O 2.259718 1.393032 2.062787 3.257302 2.109480 21 22 23 21 H 0.000000 22 O 2.075242 0.000000 23 O 2.074376 2.288806 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.816807 -0.710616 1.464865 2 6 0 0.812763 0.700837 1.469252 3 6 0 1.100330 1.365790 0.291370 4 6 0 1.105906 -1.366993 0.282705 5 1 0 0.376280 -1.254048 2.296968 6 1 0 0.368439 1.236720 2.304216 7 1 0 0.958722 2.444490 0.245656 8 1 0 0.969473 -2.446103 0.230998 9 6 0 2.082925 0.783296 -0.703335 10 1 0 1.886505 1.181931 -1.707707 11 1 0 3.087273 1.142305 -0.439555 12 6 0 2.082206 -0.774315 -0.712075 13 1 0 3.088156 -1.137165 -0.459862 14 1 0 1.878217 -1.161644 -1.719420 15 6 0 -2.586563 0.000240 0.211144 16 6 0 -0.756503 -0.691546 -0.890453 17 6 0 -0.755672 0.691817 -0.889657 18 1 0 -2.847238 0.000053 1.273267 19 1 0 -0.451437 -1.345801 -1.695602 20 1 0 -0.448893 1.346588 -1.693728 21 1 0 -3.498305 -0.000489 -0.412131 22 8 0 -1.797954 -1.144271 -0.084718 23 8 0 -1.799595 1.144534 -0.086032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525950 0.9985871 0.9271290 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0602058557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001679 -0.000116 -0.000243 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584976 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044009 0.000006591 0.000032743 2 6 0.000026610 0.000032706 -0.000064496 3 6 -0.000028288 -0.000028392 0.000033200 4 6 0.000022392 -0.000031395 0.000012691 5 1 -0.000010418 0.000001065 -0.000008801 6 1 -0.000008933 -0.000002858 -0.000002993 7 1 0.000015245 0.000000779 0.000022208 8 1 -0.000005428 -0.000003354 0.000003368 9 6 -0.000025841 0.000017563 -0.000001511 10 1 -0.000004943 -0.000008362 -0.000000637 11 1 0.000001799 0.000012260 -0.000003198 12 6 0.000012003 -0.000007503 -0.000005820 13 1 -0.000005722 0.000001081 -0.000005247 14 1 -0.000001780 -0.000006676 -0.000001220 15 6 -0.000042234 -0.000240322 -0.000057624 16 6 0.000095538 0.000047424 -0.000126181 17 6 -0.000193065 -0.000044109 0.000010479 18 1 -0.000009007 0.000029800 0.000003077 19 1 0.000045562 0.000005962 0.000008309 20 1 -0.000026997 -0.000015655 -0.000019158 21 1 -0.000035203 -0.000040689 0.000002005 22 8 -0.000092547 0.000172074 0.000097008 23 8 0.000315270 0.000102008 0.000071798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315270 RMS 0.000067611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162464 RMS 0.000028266 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00061 0.00251 0.00359 0.00541 Eigenvalues --- 0.01345 0.01445 0.01497 0.01603 0.02303 Eigenvalues --- 0.02419 0.02536 0.02837 0.03213 0.03540 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05190 0.05474 0.07187 0.07205 0.07506 Eigenvalues --- 0.07541 0.07949 0.08525 0.09190 0.09512 Eigenvalues --- 0.09593 0.10143 0.10658 0.10982 0.11804 Eigenvalues --- 0.11868 0.12665 0.14570 0.18602 0.18981 Eigenvalues --- 0.23156 0.25514 0.25832 0.25894 0.28658 Eigenvalues --- 0.29277 0.29886 0.30411 0.31511 0.31911 Eigenvalues --- 0.31979 0.32751 0.33973 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37354 0.38793 0.39101 Eigenvalues --- 0.41575 0.41600 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56250 0.56129 -0.17506 0.17373 0.15752 D79 R21 D12 D6 D19 1 -0.15635 -0.12366 0.11768 -0.11726 -0.11235 RFO step: Lambda0=1.464121811D-08 Lambda=-2.93847330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329024 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00000 0.00000 -0.00002 -0.00002 2.66727 R2 2.61296 0.00002 0.00000 0.00005 0.00005 2.61301 R3 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05429 R4 2.61320 -0.00006 0.00000 -0.00012 -0.00012 2.61308 R5 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R7 2.86231 -0.00001 0.00000 -0.00008 -0.00008 2.86223 R8 4.34793 -0.00001 0.00000 0.00018 0.00018 4.34812 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86218 0.00000 0.00000 0.00006 0.00006 2.86224 R11 4.35093 -0.00002 0.00000 -0.00164 -0.00164 4.34929 R12 2.07548 0.00000 0.00000 0.00005 0.00005 2.07552 R13 2.07628 0.00001 0.00000 0.00001 0.00001 2.07628 R14 2.94350 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 R16 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R17 2.06669 0.00000 0.00000 -0.00009 -0.00009 2.06659 R18 2.08705 0.00003 0.00000 0.00016 0.00016 2.08721 R19 2.68537 -0.00014 0.00000 -0.00119 -0.00119 2.68418 R20 2.68384 0.00016 0.00000 0.00090 0.00090 2.68474 R21 2.61418 -0.00007 0.00000 0.00002 0.00001 2.61419 R22 2.04351 0.00000 0.00000 0.00001 0.00001 2.04352 R23 2.63126 0.00006 0.00000 0.00092 0.00092 2.63219 R24 2.04350 0.00000 0.00000 0.00005 0.00005 2.04355 R25 2.63245 -0.00012 0.00000 -0.00034 -0.00034 2.63210 A1 2.06912 -0.00001 0.00000 -0.00021 -0.00022 2.06890 A2 2.09018 0.00001 0.00000 0.00008 0.00008 2.09026 A3 2.09652 0.00001 0.00000 0.00019 0.00019 2.09671 A4 2.06873 0.00002 0.00000 0.00024 0.00024 2.06897 A5 2.09037 -0.00001 0.00000 -0.00014 -0.00014 2.09023 A6 2.09692 -0.00001 0.00000 -0.00026 -0.00026 2.09666 A7 2.07723 -0.00001 0.00000 -0.00031 -0.00031 2.07692 A8 2.10523 0.00001 0.00000 0.00079 0.00079 2.10602 A9 1.69977 -0.00001 0.00000 -0.00090 -0.00090 1.69887 A10 2.02390 0.00000 0.00000 -0.00017 -0.00017 2.02372 A11 1.73526 0.00001 0.00000 0.00085 0.00085 1.73611 A12 1.64442 0.00001 0.00000 -0.00063 -0.00063 1.64379 A13 2.07696 0.00000 0.00000 0.00012 0.00012 2.07707 A14 2.10661 0.00001 0.00000 -0.00058 -0.00058 2.10603 A15 1.69839 -0.00002 0.00000 0.00007 0.00007 1.69846 A16 2.02345 0.00000 0.00000 0.00022 0.00022 2.02367 A17 1.73673 0.00001 0.00000 -0.00054 -0.00054 1.73619 A18 1.64281 0.00000 0.00000 0.00105 0.00105 1.64386 A19 1.92298 0.00000 0.00000 -0.00023 -0.00023 1.92275 A20 1.88565 -0.00001 0.00000 0.00037 0.00038 1.88603 A21 1.96920 0.00000 0.00000 -0.00007 -0.00008 1.96912 A22 1.83841 0.00000 0.00000 -0.00015 -0.00016 1.83825 A23 1.93664 0.00000 0.00000 0.00002 0.00002 1.93666 A24 1.90553 0.00000 0.00000 0.00008 0.00008 1.90561 A25 1.96917 -0.00001 0.00000 0.00009 0.00008 1.96925 A26 1.88616 0.00001 0.00000 -0.00030 -0.00030 1.88587 A27 1.92268 0.00000 0.00000 0.00011 0.00011 1.92279 A28 1.90554 0.00001 0.00000 0.00001 0.00001 1.90556 A29 1.93678 0.00001 0.00000 -0.00008 -0.00008 1.93671 A30 1.83808 0.00000 0.00000 0.00017 0.00017 1.83824 A31 1.92976 -0.00002 0.00000 0.00021 0.00021 1.92997 A32 1.91170 0.00002 0.00000 0.00071 0.00071 1.91241 A33 1.91286 -0.00002 0.00000 -0.00073 -0.00073 1.91213 A34 1.91783 0.00000 0.00000 0.00003 0.00003 1.91786 A35 1.91759 0.00006 0.00000 0.00032 0.00032 1.91792 A36 1.87324 -0.00005 0.00000 -0.00055 -0.00056 1.87268 A37 1.86773 0.00003 0.00000 0.00053 0.00053 1.86826 A38 1.54448 0.00000 0.00000 0.00097 0.00098 1.54546 A39 1.78726 -0.00004 0.00000 -0.00178 -0.00177 1.78549 A40 2.22091 0.00001 0.00000 0.00028 0.00028 2.22119 A41 1.90208 -0.00003 0.00000 -0.00058 -0.00058 1.90150 A42 2.03212 0.00003 0.00000 0.00035 0.00035 2.03247 A43 1.86890 -0.00001 0.00000 -0.00042 -0.00042 1.86848 A44 1.54626 0.00003 0.00000 -0.00020 -0.00020 1.54606 A45 1.78564 -0.00007 0.00000 -0.00053 -0.00053 1.78511 A46 2.22086 -0.00002 0.00000 -0.00014 -0.00014 2.22073 A47 1.90167 0.00004 0.00000 0.00005 0.00005 1.90172 A48 2.03172 0.00000 0.00000 0.00072 0.00072 2.03243 A49 1.84802 0.00004 0.00000 -0.00039 -0.00040 1.84763 A50 1.84846 -0.00002 0.00000 -0.00103 -0.00104 1.84742 D1 -0.00184 0.00001 0.00000 0.00190 0.00190 0.00006 D2 2.89190 0.00000 0.00000 0.00113 0.00113 2.89303 D3 -2.89464 0.00001 0.00000 0.00164 0.00164 -2.89301 D4 -0.00091 0.00000 0.00000 0.00087 0.00087 -0.00003 D5 -2.98662 0.00000 0.00000 -0.00044 -0.00044 -2.98706 D6 0.58080 -0.00002 0.00000 0.00015 0.00015 0.58095 D7 -1.15123 0.00000 0.00000 -0.00100 -0.00100 -1.15223 D8 -0.09474 0.00000 0.00000 -0.00020 -0.00020 -0.09494 D9 -2.81051 -0.00002 0.00000 0.00040 0.00040 -2.81011 D10 1.74065 0.00000 0.00000 -0.00076 -0.00076 1.73989 D11 2.98743 0.00000 0.00000 -0.00022 -0.00022 2.98721 D12 -0.58163 0.00000 0.00000 0.00054 0.00054 -0.58109 D13 1.15285 0.00000 0.00000 -0.00058 -0.00058 1.15227 D14 0.09465 0.00001 0.00000 0.00053 0.00053 0.09518 D15 2.80877 0.00001 0.00000 0.00129 0.00129 2.81006 D16 -1.73993 0.00001 0.00000 0.00017 0.00017 -1.73976 D17 2.73093 -0.00001 0.00000 -0.00544 -0.00544 2.72548 D18 -1.55244 -0.00001 0.00000 -0.00554 -0.00554 -1.55798 D19 0.55580 -0.00001 0.00000 -0.00523 -0.00523 0.55057 D20 -0.82570 -0.00001 0.00000 -0.00474 -0.00474 -0.83045 D21 1.17412 -0.00001 0.00000 -0.00484 -0.00484 1.16927 D22 -3.00082 -0.00001 0.00000 -0.00453 -0.00453 -3.00536 D23 0.96538 0.00000 0.00000 -0.00414 -0.00414 0.96124 D24 2.96520 0.00000 0.00000 -0.00424 -0.00424 2.96096 D25 -1.20974 0.00000 0.00000 -0.00393 -0.00393 -1.21367 D26 -0.99235 -0.00002 0.00000 -0.00353 -0.00353 -0.99588 D27 3.04386 -0.00001 0.00000 -0.00322 -0.00322 3.04064 D28 1.00628 -0.00001 0.00000 -0.00386 -0.00387 1.00241 D29 -3.10689 -0.00001 0.00000 -0.00317 -0.00317 -3.11006 D30 0.92932 0.00001 0.00000 -0.00286 -0.00286 0.92646 D31 -1.10826 0.00001 0.00000 -0.00351 -0.00351 -1.11177 D32 1.13067 -0.00001 0.00000 -0.00300 -0.00300 1.12767 D33 -1.11630 0.00000 0.00000 -0.00269 -0.00269 -1.11899 D34 3.12930 0.00000 0.00000 -0.00333 -0.00333 3.12597 D35 -0.54564 0.00001 0.00000 -0.00485 -0.00485 -0.55050 D36 1.56295 0.00001 0.00000 -0.00499 -0.00499 1.55796 D37 -2.72069 0.00001 0.00000 -0.00490 -0.00490 -2.72559 D38 3.00937 0.00000 0.00000 -0.00426 -0.00426 3.00511 D39 -1.16523 0.00000 0.00000 -0.00440 -0.00440 -1.16962 D40 0.83432 0.00000 0.00000 -0.00431 -0.00430 0.83001 D41 1.21754 -0.00002 0.00000 -0.00423 -0.00423 1.21331 D42 -2.95705 -0.00001 0.00000 -0.00437 -0.00437 -2.96142 D43 -0.95751 -0.00002 0.00000 -0.00428 -0.00428 -0.96179 D44 1.00020 -0.00001 0.00000 -0.00321 -0.00321 0.99699 D45 -3.03687 0.00000 0.00000 -0.00244 -0.00244 -3.03930 D46 -0.99915 0.00003 0.00000 -0.00200 -0.00199 -1.00114 D47 3.11444 -0.00002 0.00000 -0.00320 -0.00320 3.11124 D48 -0.92263 -0.00001 0.00000 -0.00243 -0.00243 -0.92506 D49 1.11509 0.00002 0.00000 -0.00199 -0.00199 1.11311 D50 -1.12368 -0.00002 0.00000 -0.00283 -0.00283 -1.12652 D51 1.12243 0.00000 0.00000 -0.00206 -0.00206 1.12037 D52 -3.12303 0.00003 0.00000 -0.00162 -0.00162 -3.12465 D53 -0.00684 0.00000 0.00000 0.00680 0.00680 -0.00004 D54 -2.10434 0.00000 0.00000 0.00712 0.00712 -2.09723 D55 2.16048 0.00000 0.00000 0.00695 0.00695 2.16743 D56 -2.17448 0.00000 0.00000 0.00715 0.00715 -2.16733 D57 2.01120 0.00000 0.00000 0.00747 0.00747 2.01867 D58 -0.00716 0.00000 0.00000 0.00731 0.00731 0.00014 D59 2.09002 0.00000 0.00000 0.00728 0.00728 2.09731 D60 -0.00748 0.00000 0.00000 0.00760 0.00760 0.00012 D61 -2.02584 0.00000 0.00000 0.00744 0.00743 -2.01841 D62 -2.36851 0.00002 0.00000 -0.00550 -0.00550 -2.37401 D63 1.79153 0.00003 0.00000 -0.00623 -0.00623 1.78529 D64 -0.29304 -0.00002 0.00000 -0.00631 -0.00631 -0.29935 D65 2.36601 0.00003 0.00000 0.00796 0.00796 2.37396 D66 -1.79343 0.00003 0.00000 0.00795 0.00795 -1.78548 D67 0.29128 0.00004 0.00000 0.00784 0.00784 0.29912 D68 -0.00448 0.00001 0.00000 0.00390 0.00390 -0.00058 D69 1.76907 0.00003 0.00000 0.00321 0.00321 1.77228 D70 -1.92364 0.00008 0.00000 0.00469 0.00469 -1.91895 D71 -1.77469 -0.00001 0.00000 0.00201 0.00201 -1.77267 D72 -0.00114 0.00001 0.00000 0.00133 0.00133 0.00019 D73 2.58934 0.00006 0.00000 0.00280 0.00280 2.59214 D74 1.91618 -0.00003 0.00000 0.00185 0.00185 1.91803 D75 -2.59346 -0.00001 0.00000 0.00116 0.00116 -2.59229 D76 -0.00298 0.00003 0.00000 0.00264 0.00264 -0.00034 D77 2.15782 0.00001 0.00000 0.00192 0.00192 2.15974 D78 0.18374 0.00001 0.00000 0.00237 0.00237 0.18611 D79 -2.47524 0.00000 0.00000 0.00221 0.00221 -2.47304 D80 -2.15365 -0.00001 0.00000 -0.00566 -0.00566 -2.15930 D81 -0.17916 -0.00004 0.00000 -0.00636 -0.00636 -0.18552 D82 2.47834 -0.00001 0.00000 -0.00534 -0.00534 2.47300 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014272 0.001800 NO RMS Displacement 0.003290 0.001200 NO Predicted change in Energy=-1.461879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785335 -0.706204 1.529124 2 6 0 0.785019 0.705253 1.529297 3 6 0 1.107448 1.366192 0.358276 4 6 0 1.108135 -1.366613 0.357951 5 1 0 0.318718 -1.246055 2.349231 6 1 0 0.318123 1.244660 2.349537 7 1 0 0.969750 2.445108 0.305954 8 1 0 0.970870 -2.445557 0.305080 9 6 0 2.115454 0.779041 -0.607784 10 1 0 1.944187 1.172051 -1.618981 11 1 0 3.112654 1.140261 -0.320900 12 6 0 2.115795 -0.778617 -0.607965 13 1 0 3.113142 -1.139410 -0.321039 14 1 0 1.944845 -1.171516 -1.619260 15 6 0 -2.578821 0.000435 0.173779 16 6 0 -0.716724 -0.691762 -0.871512 17 6 0 -0.716400 0.691610 -0.871672 18 1 0 -2.875669 0.000946 1.226314 19 1 0 -0.388481 -1.346713 -1.666931 20 1 0 -0.387879 1.345833 -1.667597 21 1 0 -3.468640 0.000293 -0.480559 22 8 0 -1.781203 -1.143706 -0.095122 23 8 0 -1.780820 1.144506 -0.095834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411457 0.000000 3 C 2.401971 1.382784 0.000000 4 C 1.382746 2.401892 2.732805 0.000000 5 H 1.087082 2.167333 3.377844 2.145439 0.000000 6 H 2.167310 1.087080 2.145442 3.377762 2.490715 7 H 3.385398 2.134898 1.088925 3.814586 4.268900 8 H 2.134960 3.385388 3.814566 1.088925 2.458182 9 C 2.922592 2.518455 1.514627 2.559524 4.009141 10 H 3.844651 3.387215 2.155776 3.324463 4.923016 11 H 3.499776 3.005053 2.129126 3.280754 4.542046 12 C 2.518435 2.922452 2.559413 1.514632 3.491846 13 H 3.004905 3.499526 3.280597 2.129014 3.866590 14 H 3.387226 3.844590 3.324432 2.155809 4.289378 15 C 3.695111 3.694539 3.935468 3.936545 3.831718 16 C 2.831862 3.157652 3.012499 2.301546 3.428201 17 C 3.157992 2.831802 2.300925 3.012836 3.898747 18 H 3.740950 3.740118 4.299140 4.300578 3.608333 19 H 3.464515 3.975367 3.701232 2.518015 4.079193 20 H 3.975715 3.464992 2.518051 3.701117 4.832398 21 H 4.757548 4.757111 4.848701 4.849577 4.889291 22 O 3.068665 3.555683 3.853500 2.933128 3.224128 23 O 3.556792 3.068798 2.932141 3.854569 4.012628 6 7 8 9 10 6 H 0.000000 7 H 2.458033 0.000000 8 H 4.268908 4.890664 0.000000 9 C 3.491839 2.218858 3.541387 0.000000 10 H 4.289346 2.505109 4.211465 1.098320 0.000000 11 H 3.866721 2.586041 4.223408 1.098722 1.746808 12 C 4.009001 3.541337 2.218826 1.557658 2.203794 13 H 4.541794 4.223271 2.585996 2.181297 2.897233 14 H 4.922954 4.211558 2.504974 2.203829 2.343567 15 C 3.830706 4.311178 4.312821 4.822166 5.004426 16 C 3.898178 3.751075 2.703357 3.202193 3.333610 17 C 3.428161 2.702713 3.751458 2.845466 2.804998 18 H 3.606766 4.648466 4.650797 5.374072 5.718234 19 H 4.831823 4.484971 2.635169 3.451132 3.433338 20 H 4.079956 2.635615 4.484673 2.776893 2.339038 21 H 4.888503 5.127867 5.129196 5.639569 5.654000 22 O 4.010962 4.539624 3.070649 4.375353 4.643642 23 O 3.224194 3.068978 4.541044 3.946721 4.024476 11 12 13 14 15 11 H 0.000000 12 C 2.181336 0.000000 13 H 2.279670 1.098726 0.000000 14 H 2.897210 1.098322 1.746805 0.000000 15 C 5.825530 4.822599 5.826022 5.005199 0.000000 16 C 4.280609 2.846078 3.895032 2.805929 2.244811 17 C 3.894392 3.201942 4.280329 3.333519 2.244840 18 H 6.289032 5.374664 6.289719 5.719206 1.093594 19 H 4.500531 2.777685 3.757094 2.340379 3.162374 20 H 3.756273 3.450289 4.499644 3.432343 3.162434 21 H 6.681201 5.639933 6.681633 5.654696 1.104506 22 O 5.405305 3.947517 4.899558 4.025818 1.420408 23 O 4.898648 4.375418 5.405354 4.643852 1.420703 16 17 18 19 20 16 C 0.000000 17 C 1.383371 0.000000 18 H 3.088974 3.088852 0.000000 19 H 1.081386 2.212403 4.046376 0.000000 20 H 2.212167 1.081402 4.046299 2.692546 0.000000 21 H 2.864407 2.864562 1.806939 3.565008 3.565196 22 O 1.392894 2.259474 2.062589 2.109851 3.257581 23 O 2.259614 1.392850 2.062644 3.257779 2.109800 21 22 23 21 H 0.000000 22 O 2.074786 0.000000 23 O 2.075084 2.288212 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.814370 -0.707036 1.466278 2 6 0 0.813768 0.704420 1.467396 3 6 0 1.102353 1.366201 0.288051 4 6 0 1.103595 -1.366603 0.285893 5 1 0 0.371569 -1.247532 2.299067 6 1 0 0.370470 1.243182 2.301042 7 1 0 0.962989 2.445119 0.240413 8 1 0 0.965093 -2.445543 0.236264 9 6 0 2.082368 0.779912 -0.706902 10 1 0 1.882099 1.173548 -1.712512 11 1 0 3.087309 1.141167 -0.448487 12 6 0 2.083025 -0.777746 -0.708126 13 1 0 3.088263 -1.138502 -0.450152 14 1 0 1.883232 -1.170018 -1.714365 15 6 0 -2.587408 -0.000266 0.208412 16 6 0 -0.755903 -0.691356 -0.890296 17 6 0 -0.755869 0.692016 -0.889548 18 1 0 -2.853957 -0.000513 1.269025 19 1 0 -0.450465 -1.345710 -1.695233 20 1 0 -0.450439 1.346835 -1.694131 21 1 0 -3.495621 -0.000178 -0.420145 22 8 0 -1.797592 -1.144050 -0.084005 23 8 0 -1.797701 1.144162 -0.083211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532221 0.9988835 0.9273120 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1167796770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000972 0.000120 0.000225 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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. SCF Done: E(RB3LYP) = -500.490586443 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005171 0.000003388 -0.000004959 2 6 -0.000005129 0.000005134 -0.000005820 3 6 0.000008361 0.000000986 0.000016496 4 6 -0.000001274 -0.000000927 0.000004954 5 1 -0.000002355 0.000002127 -0.000002094 6 1 -0.000000473 -0.000000157 0.000000214 7 1 0.000001985 0.000000662 -0.000002395 8 1 0.000003799 -0.000001288 0.000009298 9 6 -0.000004389 -0.000002027 -0.000002239 10 1 0.000001535 0.000000806 -0.000001537 11 1 -0.000001852 0.000001100 0.000000446 12 6 0.000000657 -0.000007583 -0.000000552 13 1 -0.000000716 -0.000004015 -0.000006665 14 1 -0.000005201 0.000001288 -0.000001175 15 6 0.000023755 0.000098926 -0.000041944 16 6 -0.000063929 0.000015682 0.000025102 17 6 -0.000032232 -0.000002859 -0.000020158 18 1 0.000006059 -0.000010975 -0.000001001 19 1 -0.000004548 0.000011634 -0.000007498 20 1 0.000002936 0.000003892 0.000003952 21 1 -0.000008069 0.000016811 0.000004629 22 8 0.000097903 -0.000068141 0.000010983 23 8 -0.000011652 -0.000064463 0.000021964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098926 RMS 0.000023854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070935 RMS 0.000011189 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00046 0.00216 0.00347 0.00547 Eigenvalues --- 0.01344 0.01446 0.01496 0.01604 0.02303 Eigenvalues --- 0.02425 0.02538 0.02834 0.03212 0.03535 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05184 Eigenvalues --- 0.05190 0.05473 0.07146 0.07203 0.07506 Eigenvalues --- 0.07527 0.07952 0.08525 0.09182 0.09517 Eigenvalues --- 0.09596 0.10150 0.10658 0.10984 0.11804 Eigenvalues --- 0.11868 0.12663 0.14570 0.18601 0.18973 Eigenvalues --- 0.23140 0.25513 0.25830 0.25894 0.28658 Eigenvalues --- 0.29254 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31973 0.32754 0.33974 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37331 0.38793 0.39097 Eigenvalues --- 0.41575 0.41599 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56356 0.55985 -0.17507 0.17458 0.15509 D79 R21 D6 D12 D19 1 -0.15484 -0.12353 -0.11761 0.11750 -0.11270 RFO step: Lambda0=4.419427633D-09 Lambda=-2.88598595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101894 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00003 -0.00003 2.66723 R2 2.61301 0.00000 0.00000 0.00006 0.00006 2.61307 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61308 0.00000 0.00000 -0.00004 -0.00004 2.61304 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R8 4.34812 0.00000 0.00000 0.00076 0.00076 4.34887 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34929 0.00000 0.00000 -0.00138 -0.00138 4.34791 R12 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R17 2.06659 0.00000 0.00000 -0.00006 -0.00006 2.06654 R18 2.08721 0.00000 0.00000 0.00004 0.00004 2.08726 R19 2.68418 0.00005 0.00000 0.00042 0.00042 2.68460 R20 2.68474 -0.00007 0.00000 -0.00055 -0.00055 2.68419 R21 2.61419 -0.00001 0.00000 0.00006 0.00006 2.61425 R22 2.04352 0.00000 0.00000 0.00004 0.00004 2.04357 R23 2.63219 -0.00006 0.00000 -0.00003 -0.00003 2.63215 R24 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04355 R25 2.63210 -0.00003 0.00000 -0.00001 -0.00001 2.63210 A1 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A2 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09024 A3 2.09671 0.00000 0.00000 0.00001 0.00001 2.09672 A4 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09666 0.00000 0.00000 -0.00002 -0.00002 2.09664 A7 2.07692 0.00000 0.00000 0.00005 0.00005 2.07697 A8 2.10602 0.00000 0.00000 0.00024 0.00024 2.10626 A9 1.69887 -0.00001 0.00000 -0.00051 -0.00051 1.69836 A10 2.02372 0.00000 0.00000 -0.00009 -0.00009 2.02364 A11 1.73611 0.00000 0.00000 0.00024 0.00024 1.73635 A12 1.64379 0.00000 0.00000 -0.00019 -0.00019 1.64360 A13 2.07707 0.00000 0.00000 -0.00012 -0.00012 2.07696 A14 2.10603 0.00000 0.00000 -0.00015 -0.00015 2.10588 A15 1.69846 -0.00001 0.00000 0.00021 0.00021 1.69866 A16 2.02367 0.00000 0.00000 0.00006 0.00006 2.02373 A17 1.73619 0.00000 0.00000 -0.00006 -0.00006 1.73613 A18 1.64386 0.00000 0.00000 0.00037 0.00037 1.64423 A19 1.92275 0.00000 0.00000 -0.00009 -0.00009 1.92267 A20 1.88603 0.00000 0.00000 0.00004 0.00004 1.88607 A21 1.96912 0.00000 0.00000 0.00005 0.00005 1.96917 A22 1.83825 0.00000 0.00000 -0.00006 -0.00006 1.83819 A23 1.93666 0.00000 0.00000 0.00003 0.00003 1.93669 A24 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A25 1.96925 0.00000 0.00000 -0.00006 -0.00006 1.96918 A26 1.88587 0.00000 0.00000 0.00000 0.00000 1.88586 A27 1.92279 0.00000 0.00000 0.00002 0.00002 1.92281 A28 1.90556 0.00000 0.00000 0.00006 0.00006 1.90561 A29 1.93671 0.00000 0.00000 -0.00006 -0.00006 1.93665 A30 1.83824 0.00000 0.00000 0.00005 0.00005 1.83830 A31 1.92997 0.00000 0.00000 0.00010 0.00010 1.93007 A32 1.91241 -0.00002 0.00000 -0.00032 -0.00032 1.91209 A33 1.91213 0.00000 0.00000 0.00017 0.00017 1.91230 A34 1.91786 0.00002 0.00000 0.00012 0.00012 1.91798 A35 1.91792 -0.00001 0.00000 0.00000 0.00000 1.91792 A36 1.87268 0.00002 0.00000 -0.00008 -0.00008 1.87259 A37 1.86826 0.00000 0.00000 0.00024 0.00024 1.86849 A38 1.54546 0.00001 0.00000 0.00081 0.00081 1.54626 A39 1.78549 -0.00003 0.00000 -0.00081 -0.00081 1.78468 A40 2.22119 -0.00001 0.00000 -0.00045 -0.00046 2.22074 A41 1.90150 0.00002 0.00000 0.00011 0.00011 1.90161 A42 2.03247 0.00000 0.00000 0.00015 0.00015 2.03262 A43 1.86848 0.00000 0.00000 -0.00021 -0.00021 1.86826 A44 1.54606 0.00000 0.00000 -0.00034 -0.00034 1.54572 A45 1.78511 -0.00002 0.00000 -0.00001 -0.00001 1.78510 A46 2.22073 0.00000 0.00000 0.00033 0.00033 2.22106 A47 1.90172 0.00000 0.00000 -0.00023 -0.00023 1.90149 A48 2.03243 0.00000 0.00000 0.00023 0.00023 2.03267 A49 1.84763 -0.00004 0.00000 -0.00053 -0.00053 1.84710 A50 1.84742 0.00000 0.00000 -0.00015 -0.00015 1.84727 D1 0.00006 0.00000 0.00000 0.00018 0.00018 0.00024 D2 2.89303 0.00000 0.00000 0.00016 0.00016 2.89320 D3 -2.89301 0.00000 0.00000 0.00027 0.00027 -2.89274 D4 -0.00003 0.00000 0.00000 0.00025 0.00025 0.00022 D5 -2.98706 0.00000 0.00000 -0.00029 -0.00029 -2.98736 D6 0.58095 0.00000 0.00000 0.00026 0.00026 0.58121 D7 -1.15223 0.00000 0.00000 -0.00028 -0.00028 -1.15251 D8 -0.09494 0.00000 0.00000 -0.00039 -0.00039 -0.09533 D9 -2.81011 0.00000 0.00000 0.00017 0.00017 -2.80994 D10 1.73989 0.00000 0.00000 -0.00037 -0.00037 1.73952 D11 2.98721 0.00000 0.00000 -0.00012 -0.00012 2.98709 D12 -0.58109 0.00000 0.00000 0.00039 0.00039 -0.58070 D13 1.15227 0.00000 0.00000 -0.00010 -0.00010 1.15216 D14 0.09518 0.00000 0.00000 -0.00011 -0.00011 0.09507 D15 2.81006 0.00000 0.00000 0.00040 0.00040 2.81047 D16 -1.73976 0.00000 0.00000 -0.00009 -0.00009 -1.73985 D17 2.72548 0.00000 0.00000 -0.00137 -0.00137 2.72411 D18 -1.55798 0.00000 0.00000 -0.00147 -0.00147 -1.55945 D19 0.55057 0.00000 0.00000 -0.00139 -0.00139 0.54919 D20 -0.83045 0.00000 0.00000 -0.00085 -0.00085 -0.83129 D21 1.16927 0.00000 0.00000 -0.00094 -0.00094 1.16833 D22 -3.00536 0.00000 0.00000 -0.00086 -0.00086 -3.00621 D23 0.96124 0.00000 0.00000 -0.00069 -0.00069 0.96054 D24 2.96096 0.00000 0.00000 -0.00079 -0.00079 2.96017 D25 -1.21367 0.00000 0.00000 -0.00071 -0.00071 -1.21438 D26 -0.99588 0.00000 0.00000 -0.00117 -0.00117 -0.99705 D27 3.04064 -0.00001 0.00000 -0.00136 -0.00136 3.03929 D28 1.00241 -0.00001 0.00000 -0.00151 -0.00151 1.00090 D29 -3.11006 0.00000 0.00000 -0.00115 -0.00115 -3.11121 D30 0.92646 0.00000 0.00000 -0.00133 -0.00133 0.92513 D31 -1.11177 -0.00001 0.00000 -0.00149 -0.00149 -1.11326 D32 1.12767 0.00000 0.00000 -0.00106 -0.00106 1.12662 D33 -1.11899 0.00000 0.00000 -0.00124 -0.00124 -1.12023 D34 3.12597 -0.00001 0.00000 -0.00140 -0.00140 3.12457 D35 -0.55050 0.00000 0.00000 -0.00126 -0.00126 -0.55176 D36 1.55796 0.00001 0.00000 -0.00123 -0.00123 1.55673 D37 -2.72559 0.00000 0.00000 -0.00116 -0.00116 -2.72675 D38 3.00511 0.00000 0.00000 -0.00068 -0.00069 3.00442 D39 -1.16962 0.00000 0.00000 -0.00065 -0.00065 -1.17028 D40 0.83001 0.00000 0.00000 -0.00058 -0.00058 0.82944 D41 1.21331 0.00000 0.00000 -0.00082 -0.00082 1.21249 D42 -2.96142 0.00000 0.00000 -0.00078 -0.00079 -2.96221 D43 -0.96179 0.00000 0.00000 -0.00071 -0.00071 -0.96250 D44 0.99699 0.00000 0.00000 -0.00104 -0.00104 0.99595 D45 -3.03930 0.00000 0.00000 -0.00118 -0.00118 -3.04048 D46 -1.00114 -0.00001 0.00000 -0.00091 -0.00091 -1.00205 D47 3.11124 0.00000 0.00000 -0.00113 -0.00113 3.11011 D48 -0.92506 -0.00001 0.00000 -0.00126 -0.00126 -0.92632 D49 1.11311 -0.00001 0.00000 -0.00099 -0.00099 1.11212 D50 -1.12652 0.00000 0.00000 -0.00100 -0.00100 -1.12751 D51 1.12037 -0.00001 0.00000 -0.00113 -0.00113 1.11924 D52 -3.12465 -0.00001 0.00000 -0.00086 -0.00086 -3.12551 D53 -0.00004 0.00000 0.00000 0.00171 0.00171 0.00167 D54 -2.09723 0.00000 0.00000 0.00171 0.00171 -2.09552 D55 2.16743 0.00000 0.00000 0.00164 0.00164 2.16907 D56 -2.16733 0.00000 0.00000 0.00176 0.00176 -2.16557 D57 2.01867 0.00000 0.00000 0.00176 0.00176 2.02043 D58 0.00014 0.00000 0.00000 0.00169 0.00169 0.00184 D59 2.09731 0.00000 0.00000 0.00181 0.00181 2.09911 D60 0.00012 0.00000 0.00000 0.00181 0.00181 0.00193 D61 -2.01841 0.00000 0.00000 0.00175 0.00175 -2.01666 D62 -2.37401 -0.00001 0.00000 -0.00218 -0.00218 -2.37619 D63 1.78529 0.00000 0.00000 -0.00218 -0.00218 1.78311 D64 -0.29935 -0.00001 0.00000 -0.00220 -0.00220 -0.30155 D65 2.37396 0.00000 0.00000 0.00232 0.00232 2.37628 D66 -1.78548 -0.00001 0.00000 0.00255 0.00255 -1.78293 D67 0.29912 0.00001 0.00000 0.00265 0.00265 0.30177 D68 -0.00058 0.00000 0.00000 0.00123 0.00123 0.00065 D69 1.77228 0.00001 0.00000 0.00075 0.00075 1.77303 D70 -1.91895 0.00002 0.00000 0.00144 0.00144 -1.91751 D71 -1.77267 -0.00001 0.00000 0.00016 0.00016 -1.77251 D72 0.00019 0.00000 0.00000 -0.00032 -0.00032 -0.00013 D73 2.59214 0.00001 0.00000 0.00038 0.00038 2.59251 D74 1.91803 -0.00002 0.00000 0.00046 0.00046 1.91849 D75 -2.59229 -0.00002 0.00000 -0.00002 -0.00002 -2.59231 D76 -0.00034 0.00000 0.00000 0.00068 0.00068 0.00033 D77 2.15974 0.00000 0.00000 0.00084 0.00084 2.16058 D78 0.18611 0.00000 0.00000 0.00091 0.00091 0.18702 D79 -2.47304 0.00000 0.00000 0.00138 0.00138 -2.47165 D80 -2.15930 0.00000 0.00000 -0.00173 -0.00173 -2.16103 D81 -0.18552 -0.00001 0.00000 -0.00206 -0.00206 -0.18759 D82 2.47300 0.00000 0.00000 -0.00140 -0.00140 2.47160 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004291 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-1.421052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785021 -0.705785 1.529088 2 6 0 0.785581 0.705655 1.529302 3 6 0 1.108270 1.366426 0.358282 4 6 0 1.107486 -1.366365 0.357884 5 1 0 0.317943 -1.245344 2.349120 6 1 0 0.319111 1.245336 2.349599 7 1 0 0.971145 2.445417 0.305922 8 1 0 0.969772 -2.445260 0.305180 9 6 0 2.115373 0.778722 -0.608381 10 1 0 1.943051 1.171159 -1.619630 11 1 0 3.112843 1.140210 -0.322770 12 6 0 2.115845 -0.778939 -0.607651 13 1 0 3.112985 -1.139540 -0.319772 14 1 0 1.945615 -1.172381 -1.618848 15 6 0 -2.578833 -0.000358 0.173577 16 6 0 -0.716463 -0.691307 -0.871444 17 6 0 -0.716740 0.692093 -0.870826 18 1 0 -2.877369 -0.001125 1.225604 19 1 0 -0.388348 -1.345290 -1.667742 20 1 0 -0.388866 1.347189 -1.666294 21 1 0 -3.467549 0.000031 -0.482295 22 8 0 -1.780407 -1.144294 -0.094957 23 8 0 -1.780628 1.143787 -0.093563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401944 1.382763 0.000000 4 C 1.382776 2.401897 2.732791 0.000000 5 H 1.087077 2.167298 3.377779 2.145470 0.000000 6 H 2.167298 1.087078 2.145409 3.377787 2.490679 7 H 3.385388 2.134915 1.088929 3.814573 4.268846 8 H 2.134914 3.385360 3.814571 1.088925 2.458123 9 C 2.922734 2.518605 1.514626 2.559473 4.009290 10 H 3.844265 3.387063 2.155719 3.323817 4.922543 11 H 3.500833 3.005853 2.129159 3.281412 4.543272 12 C 2.518352 2.922360 2.559458 1.514633 3.491773 13 H 3.004305 3.498661 3.280016 2.129013 3.866062 14 H 3.387358 3.844937 3.325016 2.155820 4.289453 15 C 3.694665 3.695365 3.936616 3.935592 3.830703 16 C 2.831469 3.157724 3.012664 2.300813 3.427679 17 C 3.157363 2.831566 2.301325 3.012438 3.897728 18 H 3.741891 3.742857 4.302065 4.300684 3.608378 19 H 3.464893 3.975622 3.701086 2.518158 4.079707 20 H 3.975322 3.464495 2.518074 3.701316 4.831599 21 H 4.756910 4.757473 4.848890 4.848080 4.888539 22 O 3.067774 3.555956 3.854037 2.931604 3.222855 23 O 3.554781 3.067748 2.932484 3.853034 4.009819 6 7 8 9 10 6 H 0.000000 7 H 2.458040 0.000000 8 H 4.268900 4.890677 0.000000 9 C 3.491982 2.218801 3.541335 0.000000 10 H 4.289226 2.505211 4.210778 1.098328 0.000000 11 H 3.867499 2.585670 4.224058 1.098723 1.746773 12 C 4.008899 3.541388 2.218866 1.557662 2.203825 13 H 4.540805 4.222664 2.586277 2.181342 2.897880 14 H 4.923357 4.212219 2.504870 2.203783 2.343541 15 C 3.832088 4.312966 4.311318 4.822240 5.003546 16 C 3.898476 3.751433 2.702625 3.201482 3.331903 17 C 3.427857 2.703301 3.751040 2.845567 2.804407 18 H 3.610334 4.652144 4.649890 5.375792 5.718921 19 H 4.832273 4.484755 2.635687 3.449969 3.430780 20 H 4.079094 2.635407 4.485006 2.777328 2.339017 21 H 4.889704 5.128665 5.127318 5.638376 5.651519 22 O 4.011753 4.540679 3.068568 4.374780 4.642207 23 O 3.223082 3.070192 4.539268 3.946788 4.024352 11 12 13 14 15 11 H 0.000000 12 C 2.181352 0.000000 13 H 2.279752 1.098725 0.000000 14 H 2.896604 1.098313 1.746834 0.000000 15 C 5.826013 4.822499 5.825626 5.005702 0.000000 16 C 4.280080 2.845915 3.894859 2.806547 2.244527 17 C 3.894468 3.202614 4.280811 3.335257 2.244472 18 H 6.291482 5.375686 6.290352 5.720483 1.093565 19 H 4.499444 2.777683 3.757484 2.340870 3.161886 20 H 3.756310 3.451771 4.501101 3.435155 3.161797 21 H 6.680346 5.638865 6.680454 5.654083 1.104530 22 O 5.405067 3.946785 4.898556 4.025702 1.420628 23 O 4.898837 4.375347 5.404831 4.644999 1.420410 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089252 3.089318 0.000000 19 H 1.081408 2.212204 4.046413 0.000000 20 H 2.212369 1.081397 4.046439 2.692480 0.000000 21 H 2.863191 2.863016 1.806995 3.563237 3.563001 22 O 1.392876 2.259575 2.062533 2.109948 3.257756 23 O 2.259450 1.392847 2.062491 3.257604 2.109942 21 22 23 21 H 0.000000 22 O 2.075081 0.000000 23 O 2.074848 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.813428 -0.705165 1.466982 2 6 0 0.814133 0.706274 1.466539 3 6 0 1.103423 1.366482 0.286509 4 6 0 1.102360 -1.366309 0.287373 5 1 0 0.369829 -1.244303 2.300221 6 1 0 0.371254 1.246376 2.299538 7 1 0 0.964969 2.445464 0.237584 8 1 0 0.963096 -2.445212 0.239100 9 6 0 2.082545 0.778231 -0.708163 10 1 0 1.881545 1.170231 -1.714274 11 1 0 3.087775 1.139737 -0.451224 12 6 0 2.082884 -0.779430 -0.706740 13 1 0 3.087779 -1.140012 -0.447198 14 1 0 1.883901 -1.173308 -1.712503 15 6 0 -2.587577 0.000024 0.207452 16 6 0 -0.755777 -0.691603 -0.889844 17 6 0 -0.755900 0.691798 -0.889847 18 1 0 -2.856047 -0.000236 1.267550 19 1 0 -0.450524 -1.345980 -1.694863 20 1 0 -0.450738 1.346499 -1.694622 21 1 0 -3.494603 0.000216 -0.422858 22 8 0 -1.797231 -1.144122 -0.083182 23 8 0 -1.797188 1.143960 -0.082820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534272 0.9990276 0.9274073 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1428718484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000520 0.000040 0.000126 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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. SCF Done: E(RB3LYP) = -500.490586506 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005693 0.000000354 -0.000002429 2 6 0.000003197 0.000001568 -0.000002378 3 6 -0.000002481 -0.000000362 -0.000000887 4 6 0.000005174 -0.000000680 0.000005313 5 1 0.000001790 0.000000201 0.000000082 6 1 0.000001293 0.000000138 -0.000000107 7 1 0.000000004 -0.000000212 0.000002488 8 1 0.000000732 -0.000000437 -0.000000795 9 6 0.000002285 0.000000886 -0.000000790 10 1 0.000001547 0.000000137 -0.000001563 11 1 -0.000000692 -0.000000761 0.000001215 12 6 -0.000003394 0.000001200 -0.000001885 13 1 0.000000044 -0.000000764 -0.000004274 14 1 -0.000003658 0.000000602 -0.000000481 15 6 0.000002108 -0.000076657 0.000003628 16 6 0.000009313 -0.000002247 -0.000018403 17 6 -0.000013205 -0.000011811 0.000010793 18 1 -0.000001055 0.000008468 0.000003165 19 1 0.000000807 -0.000004181 0.000002803 20 1 -0.000001757 -0.000004969 -0.000002591 21 1 -0.000000369 -0.000013512 0.000003124 22 8 -0.000027809 0.000050551 -0.000000030 23 8 0.000031818 0.000052490 0.000004000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076657 RMS 0.000014445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048099 RMS 0.000006180 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00047 0.00182 0.00348 0.00551 Eigenvalues --- 0.01344 0.01445 0.01495 0.01604 0.02303 Eigenvalues --- 0.02430 0.02540 0.02827 0.03212 0.03529 Eigenvalues --- 0.03627 0.04079 0.04362 0.04654 0.05178 Eigenvalues --- 0.05191 0.05471 0.07088 0.07204 0.07506 Eigenvalues --- 0.07514 0.07954 0.08524 0.09177 0.09521 Eigenvalues --- 0.09626 0.10173 0.10659 0.10998 0.11804 Eigenvalues --- 0.11868 0.12665 0.14570 0.18602 0.18964 Eigenvalues --- 0.23154 0.25513 0.25841 0.25894 0.28658 Eigenvalues --- 0.29250 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31975 0.32757 0.33976 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37332 0.38793 0.39097 Eigenvalues --- 0.41574 0.41602 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56447 0.55875 0.17510 -0.17475 -0.15408 D82 R21 D6 D12 D19 1 0.15339 -0.12335 -0.11801 0.11726 -0.11269 RFO step: Lambda0=1.660966850D-10 Lambda=-6.64146386D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057218 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R8 4.34887 0.00000 0.00000 -0.00056 -0.00056 4.34831 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 4.34791 0.00000 0.00000 0.00054 0.00054 4.34845 R12 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R19 2.68460 -0.00005 0.00000 -0.00021 -0.00021 2.68439 R20 2.68419 0.00005 0.00000 0.00021 0.00021 2.68439 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R22 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R23 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63214 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63210 0.00000 0.00000 0.00003 0.00003 2.63213 A1 2.06889 0.00000 0.00000 0.00004 0.00004 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09669 A4 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06894 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09664 0.00000 0.00000 0.00004 0.00004 2.09668 A7 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A8 2.10626 0.00000 0.00000 -0.00017 -0.00017 2.10608 A9 1.69836 0.00000 0.00000 0.00017 0.00017 1.69852 A10 2.02364 0.00000 0.00000 0.00004 0.00004 2.02368 A11 1.73635 0.00000 0.00000 -0.00009 -0.00009 1.73626 A12 1.64360 0.00000 0.00000 0.00030 0.00030 1.64390 A13 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A14 2.10588 0.00000 0.00000 0.00017 0.00017 2.10605 A15 1.69866 0.00000 0.00000 -0.00017 -0.00017 1.69849 A16 2.02373 0.00000 0.00000 -0.00003 -0.00003 2.02369 A17 1.73613 0.00000 0.00000 0.00010 0.00010 1.73623 A18 1.64423 0.00000 0.00000 -0.00029 -0.00029 1.64395 A19 1.92267 0.00000 0.00000 0.00007 0.00007 1.92273 A20 1.88607 0.00000 0.00000 -0.00009 -0.00009 1.88598 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83819 0.00000 0.00000 0.00005 0.00005 1.83824 A23 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A24 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88586 0.00000 0.00000 0.00009 0.00009 1.88595 A27 1.92281 0.00000 0.00000 -0.00007 -0.00007 1.92275 A28 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A30 1.83830 0.00000 0.00000 -0.00005 -0.00005 1.83825 A31 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 A32 1.91209 0.00001 0.00000 0.00011 0.00011 1.91220 A33 1.91230 -0.00001 0.00000 -0.00010 -0.00010 1.91220 A34 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A35 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A36 1.87259 0.00000 0.00000 0.00000 0.00000 1.87259 A37 1.86849 0.00000 0.00000 -0.00013 -0.00013 1.86837 A38 1.54626 0.00000 0.00000 -0.00028 -0.00028 1.54598 A39 1.78468 0.00000 0.00000 0.00019 0.00019 1.78487 A40 2.22074 0.00000 0.00000 0.00017 0.00017 2.22091 A41 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90155 A42 2.03262 0.00000 0.00000 0.00003 0.00003 2.03265 A43 1.86826 0.00000 0.00000 0.00013 0.00013 1.86839 A44 1.54572 0.00000 0.00000 0.00031 0.00031 1.54603 A45 1.78510 -0.00001 0.00000 -0.00022 -0.00022 1.78487 A46 2.22106 -0.00001 0.00000 -0.00017 -0.00017 2.22089 A47 1.90149 0.00001 0.00000 0.00006 0.00006 1.90155 A48 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A49 1.84710 0.00002 0.00000 0.00009 0.00009 1.84719 A50 1.84727 -0.00002 0.00000 -0.00008 -0.00008 1.84719 D1 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D2 2.89320 0.00000 0.00000 -0.00016 -0.00016 2.89303 D3 -2.89274 0.00000 0.00000 -0.00020 -0.00020 -2.89294 D4 0.00022 0.00000 0.00000 -0.00019 -0.00019 0.00003 D5 -2.98736 0.00000 0.00000 0.00013 0.00013 -2.98722 D6 0.58121 0.00000 0.00000 -0.00026 -0.00026 0.58095 D7 -1.15251 0.00000 0.00000 0.00015 0.00015 -1.15236 D8 -0.09533 0.00000 0.00000 0.00016 0.00016 -0.09517 D9 -2.80994 0.00000 0.00000 -0.00023 -0.00023 -2.81017 D10 1.73952 0.00000 0.00000 0.00018 0.00018 1.73970 D11 2.98709 0.00000 0.00000 0.00014 0.00014 2.98723 D12 -0.58070 0.00000 0.00000 -0.00026 -0.00026 -0.58096 D13 1.15216 0.00000 0.00000 0.00015 0.00015 1.15231 D14 0.09507 0.00000 0.00000 0.00013 0.00013 0.09521 D15 2.81047 0.00000 0.00000 -0.00027 -0.00027 2.81020 D16 -1.73985 0.00000 0.00000 0.00015 0.00015 -1.73971 D17 2.72411 0.00000 0.00000 0.00119 0.00119 2.72530 D18 -1.55945 0.00000 0.00000 0.00123 0.00123 -1.55822 D19 0.54919 0.00000 0.00000 0.00116 0.00116 0.55035 D20 -0.83129 0.00000 0.00000 0.00078 0.00078 -0.83051 D21 1.16833 0.00000 0.00000 0.00083 0.00083 1.16916 D22 -3.00621 0.00000 0.00000 0.00076 0.00076 -3.00546 D23 0.96054 0.00000 0.00000 0.00084 0.00084 0.96138 D24 2.96017 0.00000 0.00000 0.00088 0.00088 2.96105 D25 -1.21438 0.00000 0.00000 0.00082 0.00082 -1.21356 D26 -0.99705 0.00000 0.00000 0.00052 0.00052 -0.99653 D27 3.03929 0.00000 0.00000 0.00057 0.00057 3.03985 D28 1.00090 0.00000 0.00000 0.00054 0.00054 1.00144 D29 -3.11121 0.00000 0.00000 0.00052 0.00052 -3.11068 D30 0.92513 0.00000 0.00000 0.00057 0.00057 0.92570 D31 -1.11326 0.00000 0.00000 0.00054 0.00054 -1.11272 D32 1.12662 0.00000 0.00000 0.00043 0.00043 1.12705 D33 -1.12023 0.00000 0.00000 0.00047 0.00047 -1.11975 D34 3.12457 0.00000 0.00000 0.00045 0.00045 3.12502 D35 -0.55176 0.00000 0.00000 0.00116 0.00116 -0.55060 D36 1.55673 0.00000 0.00000 0.00122 0.00122 1.55795 D37 -2.72675 0.00000 0.00000 0.00118 0.00118 -2.72556 D38 3.00442 0.00000 0.00000 0.00077 0.00077 3.00519 D39 -1.17028 0.00000 0.00000 0.00083 0.00083 -1.16944 D40 0.82944 0.00000 0.00000 0.00079 0.00079 0.83023 D41 1.21249 0.00000 0.00000 0.00081 0.00081 1.21330 D42 -2.96221 0.00000 0.00000 0.00088 0.00088 -2.96133 D43 -0.96250 0.00000 0.00000 0.00083 0.00083 -0.96166 D44 0.99595 0.00000 0.00000 0.00053 0.00053 0.99647 D45 -3.04048 0.00000 0.00000 0.00058 0.00058 -3.03991 D46 -1.00205 0.00000 0.00000 0.00056 0.00056 -1.00149 D47 3.11011 0.00000 0.00000 0.00052 0.00052 3.11063 D48 -0.92632 0.00000 0.00000 0.00057 0.00057 -0.92575 D49 1.11212 0.00000 0.00000 0.00055 0.00055 1.11266 D50 -1.12751 0.00000 0.00000 0.00043 0.00043 -1.12708 D51 1.11924 0.00000 0.00000 0.00049 0.00049 1.11973 D52 -3.12551 0.00000 0.00000 0.00046 0.00046 -3.12504 D53 0.00167 0.00000 0.00000 -0.00149 -0.00149 0.00017 D54 -2.09552 0.00000 0.00000 -0.00161 -0.00161 -2.09712 D55 2.16907 0.00000 0.00000 -0.00156 -0.00156 2.16751 D56 -2.16557 0.00000 0.00000 -0.00156 -0.00156 -2.16713 D57 2.02043 0.00000 0.00000 -0.00168 -0.00168 2.01875 D58 0.00184 0.00000 0.00000 -0.00163 -0.00163 0.00020 D59 2.09911 0.00000 0.00000 -0.00161 -0.00161 2.09751 D60 0.00193 0.00000 0.00000 -0.00172 -0.00172 0.00021 D61 -2.01666 0.00000 0.00000 -0.00168 -0.00168 -2.01834 D62 -2.37619 0.00000 0.00000 -0.00002 -0.00002 -2.37621 D63 1.78311 0.00001 0.00000 -0.00006 -0.00006 1.78306 D64 -0.30155 0.00000 0.00000 -0.00007 -0.00007 -0.30162 D65 2.37628 0.00000 0.00000 -0.00006 -0.00006 2.37623 D66 -1.78293 0.00001 0.00000 -0.00011 -0.00011 -1.78304 D67 0.30177 0.00000 0.00000 -0.00014 -0.00014 0.30164 D68 0.00065 0.00000 0.00000 -0.00061 -0.00061 0.00004 D69 1.77303 0.00000 0.00000 -0.00016 -0.00016 1.77286 D70 -1.91751 0.00001 0.00000 -0.00044 -0.00044 -1.91795 D71 -1.77251 0.00000 0.00000 -0.00020 -0.00020 -1.77272 D72 -0.00013 0.00000 0.00000 0.00024 0.00024 0.00011 D73 2.59251 0.00000 0.00000 -0.00004 -0.00004 2.59248 D74 1.91849 0.00000 0.00000 -0.00048 -0.00048 1.91801 D75 -2.59231 0.00000 0.00000 -0.00003 -0.00003 -2.59235 D76 0.00033 0.00000 0.00000 -0.00031 -0.00031 0.00002 D77 2.16058 0.00000 0.00000 0.00017 0.00017 2.16075 D78 0.18702 0.00000 0.00000 0.00025 0.00025 0.18726 D79 -2.47165 0.00000 0.00000 -0.00005 -0.00005 -2.47170 D80 -2.16103 0.00000 0.00000 0.00022 0.00022 -2.16081 D81 -0.18759 0.00000 0.00000 0.00028 0.00028 -0.18730 D82 2.47160 0.00000 0.00000 -0.00002 -0.00002 2.47159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-3.312443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785261 -0.705869 1.529115 2 6 0 0.785290 0.705570 1.529248 3 6 0 1.107855 1.366354 0.358192 4 6 0 1.107878 -1.366435 0.357957 5 1 0 0.318469 -1.245561 2.349223 6 1 0 0.318542 1.245122 2.349473 7 1 0 0.970455 2.445306 0.305783 8 1 0 0.970443 -2.445370 0.305309 9 6 0 2.115560 0.778887 -0.607994 10 1 0 1.944170 1.171836 -1.619195 11 1 0 3.112865 1.139996 -0.321330 12 6 0 2.115666 -0.778775 -0.608026 13 1 0 3.112964 -1.139754 -0.321168 14 1 0 1.944534 -1.171705 -1.619276 15 6 0 -2.578812 -0.000035 0.173603 16 6 0 -0.716597 -0.691597 -0.871245 17 6 0 -0.716597 0.691802 -0.871067 18 1 0 -2.877319 -0.000180 1.225641 19 1 0 -0.388570 -1.346043 -1.667190 20 1 0 -0.388652 1.346434 -1.666896 21 1 0 -3.467553 0.000064 -0.482234 22 8 0 -1.780516 -1.144045 -0.094428 23 8 0 -1.780497 1.144037 -0.094109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401924 1.382772 0.000000 4 C 1.382766 2.401915 2.732790 0.000000 5 H 1.087078 2.167301 3.377786 2.145441 0.000000 6 H 2.167297 1.087077 2.145439 3.377783 2.490683 7 H 3.385371 2.134909 1.088927 3.814575 4.268868 8 H 2.134914 3.385370 3.814567 1.088926 2.458087 9 C 2.922573 2.518492 1.514629 2.559471 4.009122 10 H 3.844568 3.387197 2.155764 3.324355 4.922911 11 H 3.499871 3.005157 2.129096 3.280792 4.542178 12 C 2.518465 2.922520 2.559461 1.514630 3.491865 13 H 3.004997 3.499618 3.280635 2.129075 3.866701 14 H 3.387224 3.844635 3.324478 2.155774 4.289350 15 C 3.694942 3.694974 3.936065 3.936079 3.831304 16 C 2.831521 3.157548 3.012525 2.301098 3.427776 17 C 3.157521 2.831496 2.301027 3.012565 3.898077 18 H 3.742270 3.742320 4.301337 4.301317 3.609220 19 H 3.464689 3.975460 3.701157 2.518133 4.079408 20 H 3.975488 3.464705 2.518116 3.701255 4.831942 21 H 4.757131 4.757150 4.848446 4.848486 4.889038 22 O 3.067752 3.555384 3.853525 2.932052 3.222960 23 O 3.555295 3.067703 2.931993 3.853511 4.010699 6 7 8 9 10 6 H 0.000000 7 H 2.458068 0.000000 8 H 4.268877 4.890676 0.000000 9 C 3.491884 2.218830 3.541362 0.000000 10 H 4.289331 2.505072 4.211418 1.098322 0.000000 11 H 3.866843 2.585928 4.223446 1.098723 1.746801 12 C 4.009066 3.541363 2.218841 1.557662 2.203805 13 H 4.541888 4.223277 2.586021 2.181345 2.897309 14 H 4.922994 4.211585 2.505016 2.203803 2.343541 15 C 3.831382 4.312129 4.312101 4.822317 5.004475 16 C 3.898130 3.751227 2.702980 3.201989 3.333391 17 C 3.427762 2.702943 3.751241 2.845682 2.805318 18 H 3.609336 4.651011 4.650939 5.375686 5.719569 19 H 4.831948 4.484852 2.635562 3.450781 3.432739 20 H 4.079412 2.635555 4.484920 2.777491 2.339833 21 H 4.889095 5.127972 5.127980 5.638575 5.652653 22 O 4.010837 4.539983 3.069367 4.375022 4.643437 23 O 3.222929 3.069357 4.539939 3.946729 4.024898 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279750 1.098724 0.000000 14 H 2.897175 1.098320 1.746807 0.000000 15 C 5.825788 4.822396 5.825810 5.004786 0.000000 16 C 4.280411 2.845804 3.894735 2.805650 2.244507 17 C 3.894595 3.202109 4.280482 3.333780 2.244508 18 H 6.290899 5.375727 6.290845 5.719815 1.093567 19 H 4.500197 2.777557 3.757003 2.340099 3.161869 20 H 3.756831 3.450989 4.500380 3.433226 3.161837 21 H 6.680362 5.638684 6.680444 5.653017 1.104529 22 O 5.404951 3.946827 4.898732 4.025161 1.420519 23 O 4.898636 4.375090 5.404925 4.643776 1.420520 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089289 3.089294 0.000000 19 H 1.081402 2.212289 4.046441 0.000000 20 H 2.212279 1.081404 4.046431 2.692477 0.000000 21 H 2.863125 2.863119 1.806990 3.563182 3.563113 22 O 1.392866 2.259518 2.062519 2.109952 3.257671 23 O 2.259509 1.392862 2.062520 3.257691 2.109942 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074964 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.813734 -0.705747 1.466745 2 6 0 0.813759 0.705691 1.466770 3 6 0 1.102864 1.366388 0.286957 4 6 0 1.102894 -1.366402 0.286929 5 1 0 0.370474 -1.245379 2.299845 6 1 0 0.370542 1.245304 2.299904 7 1 0 0.964022 2.445335 0.238398 8 1 0 0.964021 -2.445341 0.238296 9 6 0 2.082666 0.778850 -0.707471 10 1 0 1.882566 1.171722 -1.713415 11 1 0 3.087723 1.139983 -0.449333 12 6 0 2.082780 -0.778812 -0.707388 13 1 0 3.087839 -1.139767 -0.449001 14 1 0 1.882939 -1.171819 -1.713329 15 6 0 -2.587556 -0.000026 0.207467 16 6 0 -0.755828 -0.691662 -0.889903 17 6 0 -0.755830 0.691736 -0.889830 18 1 0 -2.856002 -0.000092 1.267573 19 1 0 -0.450583 -1.346168 -1.694811 20 1 0 -0.450669 1.346309 -1.694719 21 1 0 -3.494603 0.000020 -0.422812 22 8 0 -1.797206 -1.144054 -0.083088 23 8 0 -1.797190 1.144028 -0.082943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534277 0.9990359 0.9274146 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1437573086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000004 -0.000047 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000093 0.000000160 -0.000000848 2 6 -0.000000510 0.000000675 -0.000001637 3 6 0.000002322 0.000000692 0.000002408 4 6 0.000000090 -0.000000300 0.000000693 5 1 0.000001091 0.000000386 -0.000000267 6 1 0.000000846 0.000000118 -0.000000235 7 1 -0.000000072 -0.000000013 -0.000000106 8 1 0.000001154 -0.000000276 0.000000902 9 6 -0.000000207 -0.000000611 -0.000001301 10 1 -0.000000611 -0.000000105 -0.000001100 11 1 -0.000000293 -0.000000146 -0.000001145 12 6 -0.000001197 -0.000000204 -0.000001594 13 1 -0.000000316 -0.000000361 -0.000002066 14 1 -0.000001425 0.000000314 -0.000000990 15 6 0.000002470 0.000001301 0.000001829 16 6 -0.000003354 0.000002037 -0.000001052 17 6 -0.000003306 -0.000002651 -0.000001895 18 1 0.000000703 0.000000211 0.000002396 19 1 -0.000002158 0.000000292 -0.000000523 20 1 0.000000986 -0.000000218 0.000000969 21 1 -0.000000628 -0.000000381 0.000002611 22 8 0.000005663 -0.000001221 0.000000546 23 8 -0.000001155 0.000000302 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004389 RMS 0.000000853 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03884 0.00038 0.00203 0.00349 0.00542 Eigenvalues --- 0.01343 0.01443 0.01494 0.01604 0.02302 Eigenvalues --- 0.02433 0.02542 0.02816 0.03211 0.03524 Eigenvalues --- 0.03627 0.04079 0.04362 0.04654 0.05170 Eigenvalues --- 0.05192 0.05469 0.07010 0.07204 0.07501 Eigenvalues --- 0.07507 0.07957 0.08524 0.09170 0.09527 Eigenvalues --- 0.09642 0.10195 0.10659 0.11001 0.11804 Eigenvalues --- 0.11868 0.12667 0.14571 0.18602 0.18953 Eigenvalues --- 0.23129 0.25513 0.25864 0.25894 0.28658 Eigenvalues --- 0.29255 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31977 0.32764 0.33982 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37363 0.38793 0.39104 Eigenvalues --- 0.41574 0.41609 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56541 0.55770 0.17568 -0.17425 -0.15330 D82 R21 D6 D12 D35 1 0.15167 -0.12315 -0.11872 0.11675 0.11284 RFO step: Lambda0=1.359949202D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34831 0.00000 0.00000 -0.00006 -0.00006 4.34825 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34845 0.00000 0.00000 0.00000 0.00000 4.34845 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68439 0.00000 0.00000 0.00003 0.00003 2.68443 R20 2.68439 0.00000 0.00000 -0.00003 -0.00003 2.68437 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63211 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09667 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10608 0.00000 0.00000 -0.00004 -0.00004 2.10605 A9 1.69852 0.00000 0.00000 0.00001 0.00001 1.69853 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A11 1.73626 0.00000 0.00000 -0.00003 -0.00003 1.73623 A12 1.64390 0.00000 0.00000 0.00006 0.00006 1.64396 A13 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A14 2.10605 0.00000 0.00000 0.00004 0.00004 2.10609 A15 1.69849 0.00000 0.00000 -0.00002 -0.00002 1.69847 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73623 0.00000 0.00000 0.00004 0.00004 1.73627 A18 1.64395 0.00000 0.00000 -0.00005 -0.00005 1.64390 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92275 A20 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92273 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A32 1.91220 0.00000 0.00000 -0.00002 -0.00002 1.91219 A33 1.91220 0.00000 0.00000 0.00002 0.00002 1.91222 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A37 1.86837 0.00000 0.00000 -0.00001 -0.00001 1.86836 A38 1.54598 0.00000 0.00000 0.00001 0.00001 1.54599 A39 1.78487 0.00000 0.00000 0.00002 0.00002 1.78489 A40 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22090 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86839 0.00000 0.00000 0.00001 0.00001 1.86840 A44 1.54603 0.00000 0.00000 0.00004 0.00004 1.54607 A45 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A46 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A47 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A48 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 A49 1.84719 0.00000 0.00000 0.00001 0.00001 1.84720 A50 1.84719 0.00000 0.00000 0.00003 0.00003 1.84722 D1 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D2 2.89303 0.00000 0.00000 -0.00007 -0.00007 2.89296 D3 -2.89294 0.00000 0.00000 -0.00007 -0.00007 -2.89300 D4 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D5 -2.98722 0.00000 0.00000 0.00001 0.00001 -2.98722 D6 0.58095 0.00000 0.00000 -0.00002 -0.00002 0.58093 D7 -1.15236 0.00000 0.00000 0.00004 0.00004 -1.15232 D8 -0.09517 0.00000 0.00000 -0.00001 -0.00001 -0.09518 D9 -2.81017 0.00000 0.00000 -0.00004 -0.00004 -2.81021 D10 1.73970 0.00000 0.00000 0.00002 0.00002 1.73972 D11 2.98723 0.00000 0.00000 0.00002 0.00002 2.98725 D12 -0.58096 0.00000 0.00000 -0.00003 -0.00003 -0.58099 D13 1.15231 0.00000 0.00000 0.00005 0.00005 1.15236 D14 0.09521 0.00000 0.00000 0.00001 0.00001 0.09521 D15 2.81020 0.00000 0.00000 -0.00005 -0.00005 2.81015 D16 -1.73971 0.00000 0.00000 0.00003 0.00003 -1.73968 D17 2.72530 0.00000 0.00000 0.00028 0.00028 2.72557 D18 -1.55822 0.00000 0.00000 0.00028 0.00028 -1.55794 D19 0.55035 0.00000 0.00000 0.00027 0.00027 0.55062 D20 -0.83051 0.00000 0.00000 0.00022 0.00022 -0.83029 D21 1.16916 0.00000 0.00000 0.00023 0.00023 1.16939 D22 -3.00546 0.00000 0.00000 0.00022 0.00022 -3.00524 D23 0.96138 0.00000 0.00000 0.00023 0.00023 0.96161 D24 2.96105 0.00000 0.00000 0.00024 0.00024 2.96129 D25 -1.21356 0.00000 0.00000 0.00022 0.00022 -1.21334 D26 -0.99653 0.00000 0.00000 0.00012 0.00012 -0.99641 D27 3.03985 0.00000 0.00000 0.00011 0.00011 3.03996 D28 1.00144 0.00000 0.00000 0.00011 0.00011 1.00155 D29 -3.11068 0.00000 0.00000 0.00012 0.00012 -3.11056 D30 0.92570 0.00000 0.00000 0.00010 0.00010 0.92580 D31 -1.11272 0.00000 0.00000 0.00011 0.00011 -1.11261 D32 1.12705 0.00000 0.00000 0.00010 0.00010 1.12715 D33 -1.11975 0.00000 0.00000 0.00008 0.00008 -1.11967 D34 3.12502 0.00000 0.00000 0.00009 0.00009 3.12511 D35 -0.55060 0.00000 0.00000 0.00026 0.00026 -0.55034 D36 1.55795 0.00000 0.00000 0.00028 0.00028 1.55823 D37 -2.72556 0.00000 0.00000 0.00027 0.00027 -2.72529 D38 3.00519 0.00000 0.00000 0.00023 0.00023 3.00542 D39 -1.16944 0.00000 0.00000 0.00025 0.00025 -1.16919 D40 0.83023 0.00000 0.00000 0.00025 0.00025 0.83047 D41 1.21330 0.00000 0.00000 0.00021 0.00021 1.21351 D42 -2.96133 0.00000 0.00000 0.00023 0.00023 -2.96110 D43 -0.96166 0.00000 0.00000 0.00023 0.00023 -0.96144 D44 0.99647 0.00000 0.00000 0.00013 0.00013 0.99660 D45 -3.03991 0.00000 0.00000 0.00011 0.00011 -3.03979 D46 -1.00149 0.00000 0.00000 0.00011 0.00011 -1.00138 D47 3.11063 0.00000 0.00000 0.00012 0.00012 3.11075 D48 -0.92575 0.00000 0.00000 0.00011 0.00011 -0.92564 D49 1.11266 0.00000 0.00000 0.00010 0.00010 1.11277 D50 -1.12708 0.00000 0.00000 0.00010 0.00010 -1.12698 D51 1.11973 0.00000 0.00000 0.00009 0.00009 1.11982 D52 -3.12504 0.00000 0.00000 0.00009 0.00009 -3.12496 D53 0.00017 0.00000 0.00000 -0.00035 -0.00035 -0.00018 D54 -2.09712 0.00000 0.00000 -0.00038 -0.00038 -2.09751 D55 2.16751 0.00000 0.00000 -0.00038 -0.00038 2.16713 D56 -2.16713 0.00000 0.00000 -0.00037 -0.00037 -2.16751 D57 2.01875 0.00000 0.00000 -0.00040 -0.00040 2.01835 D58 0.00020 0.00000 0.00000 -0.00040 -0.00040 -0.00019 D59 2.09751 0.00000 0.00000 -0.00038 -0.00038 2.09712 D60 0.00021 0.00000 0.00000 -0.00041 -0.00041 -0.00020 D61 -2.01834 0.00000 0.00000 -0.00040 -0.00040 -2.01875 D62 -2.37621 0.00000 0.00000 0.00015 0.00015 -2.37607 D63 1.78306 0.00000 0.00000 0.00017 0.00017 1.78323 D64 -0.30162 0.00000 0.00000 0.00016 0.00016 -0.30146 D65 2.37623 0.00000 0.00000 -0.00022 -0.00022 2.37601 D66 -1.78304 0.00000 0.00000 -0.00022 -0.00022 -1.78326 D67 0.30164 0.00000 0.00000 -0.00022 -0.00022 0.30142 D68 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D69 1.77286 0.00000 0.00000 -0.00008 -0.00008 1.77278 D70 -1.91795 0.00000 0.00000 -0.00011 -0.00011 -1.91806 D71 -1.77272 0.00000 0.00000 -0.00014 -0.00014 -1.77286 D72 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D73 2.59248 0.00000 0.00000 -0.00010 -0.00010 2.59238 D74 1.91801 0.00000 0.00000 -0.00013 -0.00013 1.91788 D75 -2.59235 0.00000 0.00000 -0.00006 -0.00006 -2.59241 D76 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D77 2.16075 0.00000 0.00000 -0.00005 -0.00005 2.16070 D78 0.18726 0.00000 0.00000 -0.00005 -0.00005 0.18721 D79 -2.47170 0.00000 0.00000 -0.00003 -0.00003 -2.47174 D80 -2.16081 0.00000 0.00000 0.00019 0.00019 -2.16063 D81 -0.18730 0.00000 0.00000 0.00018 0.00018 -0.18712 D82 2.47159 0.00000 0.00000 0.00016 0.00016 2.47175 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.354786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7621 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5414 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7618 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0005 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6697 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3181 -DE/DX = 0.0 ! ! A10 A(7,3,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4804 -DE/DX = 0.0 ! ! A12 A(9,3,17) 94.1883 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0015 -DE/DX = 0.0 ! ! A14 A(1,4,12) 120.6679 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3164 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.9491 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4787 -DE/DX = 0.0 ! ! A18 A(12,4,16) 94.1912 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1645 -DE/DX = 0.0 ! ! A20 A(3,9,11) 108.0588 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8252 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3235 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.963 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1842 -DE/DX = 0.0 ! ! A25 A(4,12,9) 112.8258 -DE/DX = 0.0 ! ! A26 A(4,12,13) 108.0571 -DE/DX = 0.0 ! ! A27 A(4,12,14) 110.1654 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1839 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9629 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5842 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5612 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8903 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8903 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2916 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5782 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2655 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2488 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.951 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4622 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5809 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.2658 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9506 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4615 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.836 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8363 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.7585 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.753 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.1553 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 33.2862 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -66.0253 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.4526 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) -161.011 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) 99.6775 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.1556 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -33.2868 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0228 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.4549 -DE/DX = 0.0 ! ! D15 D(6,2,3,9) 161.0125 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) -99.6779 -DE/DX = 0.0 ! ! D17 D(2,3,9,10) 156.148 -DE/DX = 0.0 ! ! D18 D(2,3,9,11) -89.2795 -DE/DX = 0.0 ! ! D19 D(2,3,9,12) 31.5327 -DE/DX = 0.0 ! ! D20 D(7,3,9,10) -47.5847 -DE/DX = 0.0 ! ! D21 D(7,3,9,11) 66.9879 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) -172.1999 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) 55.0832 -DE/DX = 0.0 ! ! D24 D(17,3,9,11) 169.6558 -DE/DX = 0.0 ! ! D25 D(17,3,9,12) -69.532 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.097 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1707 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 57.3782 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) -178.2291 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 53.0386 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) -63.7539 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 64.5751 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -64.1572 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) 179.0503 -DE/DX = 0.0 ! ! D35 D(1,4,12,9) -31.5471 -DE/DX = 0.0 ! ! D36 D(1,4,12,13) 89.264 -DE/DX = 0.0 ! ! D37 D(1,4,12,14) -156.1633 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.1847 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -67.0042 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 47.5685 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 69.517 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -169.6719 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -55.0992 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) 57.0938 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -174.1738 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) -57.3813 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 178.226 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -53.0415 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) 63.751 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -64.5768 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 64.1556 -DE/DX = 0.0 ! ! D52 D(12,4,16,22) -179.0519 -DE/DX = 0.0 ! ! D53 D(3,9,12,4) 0.01 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.1563 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.1892 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) -124.1677 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.666 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0115 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) 120.1782 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0119 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6426 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.1469 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.1616 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2815 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1478 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.1608 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2824 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0022 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) 101.5777 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) -109.8905 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5692 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0063 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5381 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 109.8941 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5305 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0014 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) 123.8019 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.7294 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6182 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -123.8055 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.7316 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 141.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785261 -0.705869 1.529115 2 6 0 0.785290 0.705570 1.529248 3 6 0 1.107855 1.366354 0.358192 4 6 0 1.107878 -1.366435 0.357957 5 1 0 0.318469 -1.245561 2.349223 6 1 0 0.318542 1.245122 2.349473 7 1 0 0.970455 2.445306 0.305783 8 1 0 0.970443 -2.445370 0.305309 9 6 0 2.115560 0.778887 -0.607994 10 1 0 1.944170 1.171836 -1.619195 11 1 0 3.112865 1.139996 -0.321330 12 6 0 2.115666 -0.778775 -0.608026 13 1 0 3.112964 -1.139754 -0.321168 14 1 0 1.944534 -1.171705 -1.619276 15 6 0 -2.578812 -0.000035 0.173603 16 6 0 -0.716597 -0.691597 -0.871245 17 6 0 -0.716597 0.691802 -0.871067 18 1 0 -2.877319 -0.000180 1.225641 19 1 0 -0.388570 -1.346043 -1.667190 20 1 0 -0.388652 1.346434 -1.666896 21 1 0 -3.467553 0.000064 -0.482234 22 8 0 -1.780516 -1.144045 -0.094428 23 8 0 -1.780497 1.144037 -0.094109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401924 1.382772 0.000000 4 C 1.382766 2.401915 2.732790 0.000000 5 H 1.087078 2.167301 3.377786 2.145441 0.000000 6 H 2.167297 1.087077 2.145439 3.377783 2.490683 7 H 3.385371 2.134909 1.088927 3.814575 4.268868 8 H 2.134914 3.385370 3.814567 1.088926 2.458087 9 C 2.922573 2.518492 1.514629 2.559471 4.009122 10 H 3.844568 3.387197 2.155764 3.324355 4.922911 11 H 3.499871 3.005157 2.129096 3.280792 4.542178 12 C 2.518465 2.922520 2.559461 1.514630 3.491865 13 H 3.004997 3.499618 3.280635 2.129075 3.866701 14 H 3.387224 3.844635 3.324478 2.155774 4.289350 15 C 3.694942 3.694974 3.936065 3.936079 3.831304 16 C 2.831521 3.157548 3.012525 2.301098 3.427776 17 C 3.157521 2.831496 2.301027 3.012565 3.898077 18 H 3.742270 3.742320 4.301337 4.301317 3.609220 19 H 3.464689 3.975460 3.701157 2.518133 4.079408 20 H 3.975488 3.464705 2.518116 3.701255 4.831942 21 H 4.757131 4.757150 4.848446 4.848486 4.889038 22 O 3.067752 3.555384 3.853525 2.932052 3.222960 23 O 3.555295 3.067703 2.931993 3.853511 4.010699 6 7 8 9 10 6 H 0.000000 7 H 2.458068 0.000000 8 H 4.268877 4.890676 0.000000 9 C 3.491884 2.218830 3.541362 0.000000 10 H 4.289331 2.505072 4.211418 1.098322 0.000000 11 H 3.866843 2.585928 4.223446 1.098723 1.746801 12 C 4.009066 3.541363 2.218841 1.557662 2.203805 13 H 4.541888 4.223277 2.586021 2.181345 2.897309 14 H 4.922994 4.211585 2.505016 2.203803 2.343541 15 C 3.831382 4.312129 4.312101 4.822317 5.004475 16 C 3.898130 3.751227 2.702980 3.201989 3.333391 17 C 3.427762 2.702943 3.751241 2.845682 2.805318 18 H 3.609336 4.651011 4.650939 5.375686 5.719569 19 H 4.831948 4.484852 2.635562 3.450781 3.432739 20 H 4.079412 2.635555 4.484920 2.777491 2.339833 21 H 4.889095 5.127972 5.127980 5.638575 5.652653 22 O 4.010837 4.539983 3.069367 4.375022 4.643437 23 O 3.222929 3.069357 4.539939 3.946729 4.024898 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279750 1.098724 0.000000 14 H 2.897175 1.098320 1.746807 0.000000 15 C 5.825788 4.822396 5.825810 5.004786 0.000000 16 C 4.280411 2.845804 3.894735 2.805650 2.244507 17 C 3.894595 3.202109 4.280482 3.333780 2.244508 18 H 6.290899 5.375727 6.290845 5.719815 1.093567 19 H 4.500197 2.777557 3.757003 2.340099 3.161869 20 H 3.756831 3.450989 4.500380 3.433226 3.161837 21 H 6.680362 5.638684 6.680444 5.653017 1.104529 22 O 5.404951 3.946827 4.898732 4.025161 1.420519 23 O 4.898636 4.375090 5.404925 4.643776 1.420520 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089289 3.089294 0.000000 19 H 1.081402 2.212289 4.046441 0.000000 20 H 2.212279 1.081404 4.046431 2.692477 0.000000 21 H 2.863125 2.863119 1.806990 3.563182 3.563113 22 O 1.392866 2.259518 2.062519 2.109952 3.257671 23 O 2.259509 1.392862 2.062520 3.257691 2.109942 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074964 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.813734 -0.705747 1.466745 2 6 0 0.813759 0.705691 1.466770 3 6 0 1.102864 1.366388 0.286957 4 6 0 1.102894 -1.366402 0.286929 5 1 0 0.370474 -1.245379 2.299845 6 1 0 0.370542 1.245304 2.299904 7 1 0 0.964022 2.445335 0.238398 8 1 0 0.964021 -2.445341 0.238296 9 6 0 2.082666 0.778850 -0.707471 10 1 0 1.882566 1.171722 -1.713415 11 1 0 3.087723 1.139983 -0.449333 12 6 0 2.082780 -0.778812 -0.707388 13 1 0 3.087839 -1.139767 -0.449001 14 1 0 1.882939 -1.171819 -1.713329 15 6 0 -2.587556 -0.000026 0.207467 16 6 0 -0.755828 -0.691662 -0.889903 17 6 0 -0.755830 0.691736 -0.889830 18 1 0 -2.856002 -0.000092 1.267573 19 1 0 -0.450583 -1.346168 -1.694811 20 1 0 -0.450669 1.346309 -1.694719 21 1 0 -3.494603 0.000020 -0.422812 22 8 0 -1.797206 -1.144054 -0.083088 23 8 0 -1.797190 1.144028 -0.082943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534277 0.9990359 0.9274146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00096 0.00013 0.00056 0.00021 -0.00042 7 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 8 3PY -0.00029 0.00004 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 0.00001 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 18 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00092 -0.00032 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 23 3PY -0.00027 0.00010 0.00012 -0.00018 -0.00110 24 3PZ -0.00029 0.00016 -0.00013 -0.00010 0.00054 25 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 26 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 33 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00072 0.00075 -0.00054 0.00142 0.00418 37 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00117 38 3PY 0.00031 -0.00029 0.00038 -0.00027 -0.00133 39 3PZ 0.00008 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 48 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00098 0.00034 -0.00054 0.00143 -0.00417 52 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 53 3PY 0.00041 0.00011 -0.00038 0.00028 -0.00133 54 3PZ -0.00021 -0.00024 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00006 0.00002 -0.00012 -0.00011 0.00006 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 72 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00069 -0.00066 0.00003 0.00021 -0.00052 75 3PX -0.00037 0.00029 -0.00022 -0.00031 -0.00031 76 3PY -0.00017 -0.00003 -0.00017 0.00004 0.00019 77 3PZ 0.00010 -0.00014 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 79 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00012 0.00004 -0.00005 -0.00009 0.00007 90 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 91 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 93 3S -0.00092 -0.00028 0.00003 0.00021 0.00052 94 3PX 0.00046 0.00009 -0.00022 -0.00031 0.00031 95 3PY -0.00013 0.00010 0.00017 -0.00004 0.00019 96 3PZ -0.00015 -0.00008 0.00006 -0.00029 0.00052 97 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 98 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 105 14 H 1S 0.00007 0.00002 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00008 0.00035 0.04865 -0.00053 0.00000 109 2PX 0.00006 0.00026 0.00093 0.00014 0.00000 110 2PY -0.00043 0.00010 0.00000 0.00000 -0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00065 -0.00269 -0.01346 0.00269 0.00000 113 3PX -0.00019 -0.00079 -0.00021 0.00125 0.00000 114 3PY 0.00115 -0.00028 0.00000 0.00000 -0.00003 115 3PZ 0.00003 0.00011 0.00041 -0.00115 0.00000 116 4XX 0.00003 0.00014 -0.00874 0.00018 0.00000 117 4YY 0.00009 0.00037 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00018 0.00004 0.00000 0.00000 0.00004 120 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70308 -0.70132 123 2S 0.00021 0.00021 -0.00037 0.03465 -0.03557 124 2PX -0.00024 -0.00009 -0.00006 -0.00042 0.00032 125 2PY -0.00011 -0.00010 -0.00013 -0.00028 -0.00007 126 2PZ 0.00020 0.00009 0.00003 0.00052 -0.00061 127 3S -0.00189 -0.00090 0.00100 -0.00730 0.01890 128 3PX 0.00112 0.00011 -0.00084 -0.00005 0.00002 129 3PY 0.00057 0.00037 0.00051 0.00055 0.00447 130 3PZ -0.00103 -0.00013 0.00071 -0.00060 0.00249 131 4XX 0.00010 0.00003 0.00012 -0.00639 0.00610 132 4YY 0.00014 -0.00005 -0.00003 -0.00644 0.00589 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00606 134 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 135 4XZ -0.00007 -0.00002 -0.00017 -0.00020 0.00020 136 4YZ -0.00004 -0.00006 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70098 0.70342 138 2S -0.00009 0.00028 -0.00037 0.03455 0.03567 139 2PX 0.00018 -0.00019 -0.00006 -0.00042 -0.00032 140 2PY -0.00006 0.00014 0.00013 0.00028 -0.00007 141 2PZ -0.00014 0.00018 0.00003 0.00052 0.00061 142 3S 0.00128 -0.00166 0.00100 -0.00724 -0.01892 143 3PX -0.00095 0.00061 -0.00084 -0.00005 -0.00002 144 3PY 0.00034 -0.00059 -0.00051 -0.00056 0.00447 145 3PZ 0.00086 -0.00058 0.00071 -0.00059 -0.00249 146 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 147 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00591 148 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 149 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 150 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 151 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00004 0.00016 -0.00017 -0.00001 0.00000 153 2S 0.00003 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00005 0.00009 0.00031 0.00163 -0.00088 156 20 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 157 2S 0.00008 0.00006 0.00031 0.00163 0.00089 158 21 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.84618 0.51908 -0.00006 -0.00003 0.00013 161 2S 0.02191 0.01353 0.00005 0.00011 0.00031 162 2PX 0.00011 0.00005 0.00010 -0.00010 0.00007 163 2PY 0.00076 0.00044 0.00000 0.00004 0.00003 164 2PZ -0.00027 -0.00016 -0.00005 0.00003 -0.00003 165 3S 0.01135 0.00666 0.00094 -0.00008 -0.00324 166 3PX 0.00029 0.00011 -0.00058 0.00043 -0.00052 167 3PY 0.00028 0.00028 -0.00045 -0.00072 -0.00023 168 3PZ -0.00022 -0.00003 0.00039 0.00015 0.00001 169 4XX -0.00701 -0.00429 -0.00014 -0.00015 0.00034 170 4YY -0.00704 -0.00436 -0.00049 -0.00001 0.00036 171 4ZZ -0.00702 -0.00425 0.00005 -0.00005 0.00033 172 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 173 4XZ 0.00002 0.00002 0.00017 0.00031 -0.00037 174 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 175 23 O 1S -0.51907 0.84619 -0.00006 -0.00003 -0.00013 176 2S -0.01340 0.02199 0.00005 0.00011 -0.00031 177 2PX -0.00008 0.00010 0.00010 -0.00010 -0.00007 178 2PY 0.00048 -0.00073 0.00000 -0.00004 0.00003 179 2PZ 0.00017 -0.00027 -0.00005 0.00003 0.00003 180 3S -0.00710 0.01108 0.00094 -0.00009 0.00324 181 3PX -0.00021 0.00023 -0.00058 0.00043 0.00052 182 3PY 0.00012 -0.00037 0.00045 0.00072 -0.00023 183 3PZ 0.00018 -0.00013 0.00039 0.00015 -0.00001 184 4XX 0.00430 -0.00700 -0.00014 -0.00015 -0.00034 185 4YY 0.00430 -0.00708 -0.00049 -0.00001 -0.00036 186 4ZZ 0.00433 -0.00696 0.00005 -0.00005 -0.00033 187 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 188 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 189 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00171 -0.00236 -0.01279 0.01357 0.70178 2 2S -0.00016 0.00012 -0.00038 0.00034 0.03490 3 2PX -0.00008 0.00004 0.00011 -0.00008 -0.00014 4 2PY -0.00005 -0.00007 -0.00012 0.00009 -0.00011 5 2PZ 0.00013 -0.00012 0.00003 0.00014 -0.00024 6 3S 0.00108 -0.00156 -0.00933 0.00322 -0.00783 7 3PX 0.00017 -0.00023 -0.00200 0.00045 0.00012 8 3PY -0.00018 0.00036 -0.00026 -0.00049 0.00068 9 3PZ -0.00065 0.00122 0.00505 -0.00145 0.00108 10 4XX -0.00012 0.00009 0.00014 -0.00021 -0.00670 11 4YY -0.00005 0.00011 0.00024 -0.00020 -0.00675 12 4ZZ -0.00008 0.00007 0.00018 -0.00024 -0.00659 13 4XY 0.00003 -0.00006 -0.00004 0.00002 0.00002 14 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00010 15 4YZ 0.00004 0.00001 0.00010 -0.00016 -0.00001 16 2 C 1S 0.00171 0.00236 0.01316 0.01321 0.70180 17 2S -0.00016 -0.00012 0.00039 0.00033 0.03490 18 2PX -0.00008 -0.00004 -0.00011 -0.00008 -0.00014 19 2PY 0.00005 -0.00007 -0.00012 -0.00009 0.00011 20 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 21 3S 0.00108 0.00156 0.00942 0.00296 -0.00783 22 3PX 0.00017 0.00023 0.00201 0.00040 0.00012 23 3PY 0.00018 0.00036 -0.00025 0.00049 -0.00068 24 3PZ -0.00065 -0.00122 -0.00508 -0.00131 0.00108 25 4XX -0.00012 -0.00009 -0.00014 -0.00020 -0.00670 26 4YY -0.00005 -0.00011 -0.00025 -0.00019 -0.00675 27 4ZZ -0.00008 -0.00007 -0.00019 -0.00023 -0.00659 28 4XY -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 29 4XZ -0.00004 -0.00002 0.00002 0.00003 -0.00010 30 4YZ -0.00004 0.00001 0.00010 0.00016 0.00001 31 3 C 1S 0.10562 0.13922 0.69786 0.68450 -0.01372 32 2S 0.00515 0.00701 0.03638 0.03431 -0.00088 33 2PX -0.00010 0.00002 -0.00015 -0.00004 -0.00002 34 2PY 0.00007 -0.00006 -0.00052 -0.00012 0.00007 35 2PZ 0.00007 -0.00009 -0.00021 -0.00010 -0.00022 36 3S 0.00061 0.00022 -0.02309 -0.01255 0.00248 37 3PX 0.00118 0.00127 -0.00034 -0.00003 -0.00029 38 3PY -0.00040 -0.00038 0.00688 0.00109 -0.00054 39 3PZ -0.00131 -0.00139 -0.00022 0.00032 0.00130 40 4XX -0.00118 -0.00141 -0.00597 -0.00630 0.00008 41 4YY -0.00100 -0.00131 -0.00580 -0.00606 0.00013 42 4ZZ -0.00114 -0.00134 -0.00587 -0.00609 -0.00004 43 4XY 0.00003 0.00001 -0.00004 -0.00003 0.00000 44 4XZ 0.00006 0.00009 -0.00001 -0.00013 0.00003 45 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 46 4 C 1S 0.10566 -0.13900 -0.67884 0.70341 -0.01372 47 2S 0.00515 -0.00700 -0.03543 0.03530 -0.00088 48 2PX -0.00010 -0.00002 0.00015 -0.00004 -0.00002 49 2PY -0.00007 -0.00006 -0.00052 0.00014 -0.00007 50 2PZ 0.00007 0.00009 0.00021 -0.00011 -0.00022 51 3S 0.00062 -0.00022 0.02274 -0.01317 0.00248 52 3PX 0.00119 -0.00127 0.00034 -0.00004 -0.00029 53 3PY 0.00040 -0.00038 0.00685 -0.00128 0.00054 54 3PZ -0.00131 0.00139 0.00023 0.00031 0.00130 55 4XX -0.00118 0.00141 0.00580 -0.00646 0.00008 56 4YY -0.00100 0.00131 0.00563 -0.00621 0.00013 57 4ZZ -0.00114 0.00134 0.00570 -0.00625 -0.00004 58 4XY -0.00003 0.00001 -0.00003 0.00003 0.00000 59 4XZ 0.00006 -0.00009 0.00000 -0.00013 0.00003 60 4YZ 0.00007 -0.00007 -0.00001 0.00008 -0.00003 61 5 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 62 2S 0.00027 -0.00028 -0.00097 0.00025 0.00137 63 6 H 1S -0.00001 -0.00001 0.00006 -0.00008 -0.00030 64 2S 0.00027 0.00029 0.00097 0.00022 0.00137 65 7 H 1S -0.00011 -0.00008 -0.00017 -0.00009 -0.00003 66 2S 0.00042 0.00025 0.00028 0.00165 0.00004 67 8 H 1S -0.00011 0.00008 0.00017 -0.00010 -0.00003 68 2S 0.00042 -0.00025 -0.00024 0.00166 0.00004 69 9 C 1S 0.69377 0.68870 -0.14085 -0.10395 0.00025 70 2S 0.03479 0.03521 -0.00779 -0.00543 -0.00017 71 2PX -0.00009 -0.00014 -0.00013 0.00006 -0.00002 72 2PY 0.00002 -0.00006 -0.00008 -0.00001 0.00004 73 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 74 3S -0.00979 -0.01799 0.01297 0.00441 0.00051 75 3PX 0.00048 0.00111 -0.00254 -0.00103 -0.00003 76 3PY -0.00104 0.00254 -0.00158 0.00060 0.00004 77 3PZ -0.00032 -0.00046 0.00314 0.00095 0.00041 78 4XX -0.00630 -0.00598 0.00113 0.00080 -0.00004 79 4YY -0.00661 -0.00591 0.00105 0.00085 -0.00005 80 4ZZ -0.00631 -0.00600 0.00104 0.00074 -0.00004 81 4XY 0.00006 -0.00001 0.00015 0.00012 -0.00001 82 4XZ 0.00008 0.00010 0.00004 0.00007 -0.00006 83 4YZ -0.00004 0.00000 -0.00014 -0.00011 0.00001 84 10 H 1S -0.00009 0.00026 -0.00025 -0.00006 0.00001 85 2S 0.00193 0.00210 -0.00017 -0.00031 0.00023 86 11 H 1S -0.00012 0.00015 -0.00041 -0.00010 -0.00005 87 2S 0.00181 0.00185 -0.00030 -0.00017 -0.00015 88 12 C 1S 0.69440 -0.68809 0.13786 -0.10765 0.00025 89 2S 0.03482 -0.03518 0.00764 -0.00564 -0.00017 90 2PX -0.00009 0.00014 0.00013 0.00006 -0.00002 91 2PY -0.00002 -0.00006 -0.00008 0.00001 -0.00004 92 2PZ 0.00002 -0.00002 -0.00003 -0.00008 -0.00010 93 3S -0.00981 0.01798 -0.01284 0.00476 0.00051 94 3PX 0.00048 -0.00111 0.00251 -0.00110 -0.00003 95 3PY 0.00104 0.00254 -0.00159 -0.00055 -0.00004 96 3PZ -0.00032 0.00046 -0.00311 0.00104 0.00041 97 4XX -0.00631 0.00598 -0.00111 0.00082 -0.00004 98 4YY -0.00662 0.00590 -0.00102 0.00088 -0.00005 99 4ZZ -0.00631 0.00600 -0.00102 0.00077 -0.00004 100 4XY -0.00006 -0.00001 0.00014 -0.00013 0.00001 101 4XZ 0.00008 -0.00010 -0.00004 0.00007 -0.00006 102 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 103 13 H 1S -0.00012 -0.00015 0.00041 -0.00011 -0.00005 104 2S 0.00181 -0.00185 0.00030 -0.00017 -0.00015 105 14 H 1S -0.00009 -0.00026 0.00025 -0.00007 0.00001 106 2S 0.00193 -0.00210 0.00016 -0.00031 0.00023 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 110 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 114 3PY 0.00000 0.00010 -0.00034 0.00000 0.00000 115 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00002 0.00020 -0.00011 0.00001 123 2S -0.00010 0.00020 0.00132 -0.00057 -0.00027 124 2PX -0.00011 0.00009 0.00015 -0.00009 -0.00007 125 2PY 0.00003 -0.00006 -0.00008 -0.00005 -0.00017 126 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 127 3S 0.00045 -0.00068 -0.00972 0.00259 0.00076 128 3PX 0.00068 -0.00175 -0.00018 0.00037 -0.00033 129 3PY -0.00016 0.00022 -0.00201 -0.00058 0.00043 130 3PZ -0.00043 0.00128 -0.00396 0.00087 0.00097 131 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 132 4YY -0.00007 0.00013 0.00025 -0.00015 -0.00014 133 4ZZ -0.00012 0.00011 0.00020 -0.00011 -0.00016 134 4XY -0.00004 -0.00003 -0.00004 -0.00006 0.00003 135 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 -0.00004 -0.00001 -0.00008 -0.00006 137 17 C 1S 0.00001 -0.00002 -0.00020 -0.00011 0.00001 138 2S -0.00010 -0.00020 -0.00133 -0.00054 -0.00027 139 2PX -0.00011 -0.00009 -0.00016 -0.00008 -0.00007 140 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 141 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 142 3S 0.00045 0.00068 0.00979 0.00232 0.00076 143 3PX 0.00068 0.00175 0.00019 0.00036 -0.00033 144 3PY 0.00016 0.00022 -0.00199 0.00063 -0.00043 145 3PZ -0.00043 -0.00128 0.00398 0.00076 0.00097 146 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 147 4YY -0.00007 -0.00013 -0.00026 -0.00014 -0.00014 148 4ZZ -0.00012 -0.00011 -0.00021 -0.00011 -0.00016 149 4XY 0.00004 -0.00003 -0.00004 0.00006 -0.00003 150 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 151 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00010 0.00000 0.00000 0.00027 -0.00018 154 19 H 1S -0.00006 0.00024 0.00014 -0.00013 0.00007 155 2S -0.00057 0.00085 -0.00058 -0.00021 0.00049 156 20 H 1S -0.00006 -0.00024 -0.00014 -0.00012 0.00007 157 2S -0.00057 -0.00085 0.00058 -0.00023 0.00049 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 0.00000 -0.00017 0.00030 160 22 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 161 2S -0.00013 0.00022 -0.00055 0.00027 0.00025 162 2PX -0.00001 0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 -0.00002 0.00002 0.00003 164 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00063 -0.00137 0.00361 -0.00154 -0.00144 166 3PX 0.00021 -0.00035 0.00148 -0.00049 -0.00017 167 3PY 0.00011 -0.00014 0.00052 -0.00019 -0.00052 168 3PZ -0.00013 0.00028 -0.00047 0.00033 0.00010 169 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 170 4YY -0.00008 0.00015 -0.00031 0.00014 0.00000 171 4ZZ -0.00007 0.00012 -0.00034 0.00020 0.00014 172 4XY 0.00004 -0.00004 0.00008 -0.00002 -0.00003 173 4XZ -0.00003 0.00003 -0.00004 0.00003 0.00003 174 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 175 23 O 1S -0.00003 -0.00005 0.00011 0.00006 0.00004 176 2S -0.00013 -0.00022 0.00055 0.00026 0.00025 177 2PX -0.00001 -0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 179 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00063 0.00137 -0.00365 -0.00144 -0.00144 181 3PX 0.00021 0.00035 -0.00149 -0.00045 -0.00017 182 3PY -0.00011 -0.00014 0.00052 0.00017 0.00052 183 3PZ -0.00013 -0.00028 0.00047 0.00032 0.00010 184 4XX -0.00005 -0.00010 0.00011 0.00011 0.00009 185 4YY -0.00008 -0.00015 0.00032 0.00013 0.00000 186 4ZZ -0.00007 -0.00012 0.00035 0.00019 0.00014 187 4XY -0.00004 -0.00004 0.00008 0.00002 0.00003 188 4XZ -0.00003 -0.00003 0.00004 0.00003 0.00003 189 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S 0.70209 -0.00162 0.00106 -0.09184 0.02765 2 2S 0.03563 0.00205 -0.00129 0.17564 -0.05301 3 2PX -0.00008 -0.00094 0.00080 0.01145 -0.00582 4 2PY 0.00029 0.00019 0.00087 0.02828 -0.01094 5 2PZ -0.00030 -0.00123 0.00064 -0.05056 0.00537 6 3S -0.01694 0.00147 0.00885 0.10903 -0.03559 7 3PX -0.00026 -0.00114 0.00281 -0.00083 -0.00033 8 3PY -0.00339 0.00004 0.00000 0.00133 -0.00318 9 3PZ 0.00281 0.00032 -0.00615 -0.00076 0.00016 10 4XX -0.00645 0.00009 -0.00023 -0.00844 0.00268 11 4YY -0.00607 -0.00009 0.00037 0.00290 -0.00093 12 4ZZ -0.00631 -0.00015 0.00023 0.00103 0.00080 13 4XY 0.00004 -0.00003 0.00002 0.00046 -0.00030 14 4XZ -0.00013 0.00023 -0.00022 -0.00449 0.00189 15 4YZ 0.00013 0.00005 -0.00009 0.00012 0.00017 16 2 C 1S -0.70207 -0.00162 -0.00106 -0.09183 0.02764 17 2S -0.03563 0.00206 0.00129 0.17564 -0.05300 18 2PX 0.00008 -0.00094 -0.00080 0.01145 -0.00581 19 2PY 0.00029 -0.00019 0.00087 -0.02828 0.01095 20 2PZ 0.00030 -0.00123 -0.00064 -0.05056 0.00536 21 3S 0.01693 0.00147 -0.00885 0.10902 -0.03559 22 3PX 0.00026 -0.00114 -0.00281 -0.00083 -0.00033 23 3PY -0.00339 -0.00003 0.00000 -0.00133 0.00319 24 3PZ -0.00281 0.00032 0.00615 -0.00076 0.00016 25 4XX 0.00645 0.00009 0.00023 -0.00844 0.00268 26 4YY 0.00607 -0.00009 -0.00037 0.00290 -0.00093 27 4ZZ 0.00631 -0.00015 -0.00023 0.00103 0.00080 28 4XY 0.00004 0.00003 0.00002 -0.00046 0.00030 29 4XZ 0.00013 0.00023 0.00022 -0.00449 0.00189 30 4YZ 0.00013 -0.00005 -0.00009 -0.00012 -0.00017 31 3 C 1S 0.01338 -0.00220 -0.00284 -0.09083 0.01507 32 2S 0.00064 0.00217 0.00019 0.16945 -0.02977 33 2PX 0.00005 -0.00174 -0.00174 0.01464 -0.01409 34 2PY -0.00005 -0.00066 0.00046 -0.04658 0.00964 35 2PZ 0.00010 -0.00015 -0.00041 0.01668 -0.01498 36 3S -0.00373 0.00810 0.02416 0.13003 -0.01715 37 3PX 0.00002 -0.00079 -0.00466 0.00259 -0.00143 38 3PY 0.00115 -0.00311 -0.01141 -0.01294 -0.00027 39 3PZ -0.00113 -0.00202 0.00117 -0.00368 -0.00733 40 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY -0.00002 -0.00037 -0.00083 0.00085 -0.00037 42 4ZZ 0.00013 -0.00034 -0.00064 -0.00009 -0.00054 43 4XY 0.00005 0.00009 0.00020 -0.00234 0.00106 44 4XZ -0.00006 -0.00003 -0.00010 -0.00570 0.00205 45 4YZ -0.00007 0.00001 -0.00014 -0.00227 0.00148 46 4 C 1S -0.01338 -0.00220 0.00284 -0.09083 0.01508 47 2S -0.00064 0.00217 -0.00019 0.16945 -0.02979 48 2PX -0.00005 -0.00174 0.00174 0.01464 -0.01409 49 2PY -0.00005 0.00066 0.00046 0.04658 -0.00964 50 2PZ -0.00010 -0.00015 0.00041 0.01668 -0.01498 51 3S 0.00373 0.00810 -0.02416 0.13002 -0.01717 52 3PX -0.00002 -0.00079 0.00466 0.00259 -0.00143 53 3PY 0.00115 0.00311 -0.01141 0.01294 0.00027 54 3PZ 0.00113 -0.00202 -0.00117 -0.00367 -0.00732 55 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 56 4YY 0.00002 -0.00037 0.00083 0.00085 -0.00037 57 4ZZ -0.00013 -0.00034 0.00064 -0.00009 -0.00054 58 4XY 0.00005 -0.00009 0.00020 0.00234 -0.00106 59 4XZ 0.00006 -0.00003 0.00010 -0.00570 0.00205 60 4YZ -0.00007 -0.00001 -0.00014 0.00227 -0.00148 61 5 H 1S -0.00023 0.00030 -0.00023 0.03509 -0.01342 62 2S 0.00081 0.00016 0.00072 0.00135 -0.00329 63 6 H 1S 0.00023 0.00030 0.00023 0.03509 -0.01342 64 2S -0.00081 0.00016 -0.00072 0.00135 -0.00330 65 7 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 66 2S -0.00002 0.00152 0.00347 0.00571 -0.00021 67 8 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 68 2S 0.00002 0.00152 -0.00347 0.00571 -0.00021 69 9 C 1S -0.00018 -0.00040 -0.00005 -0.08489 0.01846 70 2S 0.00018 0.00221 0.00292 0.15996 -0.03376 71 2PX -0.00002 -0.00109 -0.00093 -0.02348 -0.00351 72 2PY 0.00003 -0.00046 0.00039 -0.01948 0.00479 73 2PZ 0.00008 0.00003 -0.00028 0.02743 -0.00888 74 3S -0.00038 -0.00405 -0.01573 0.11480 -0.03570 75 3PX -0.00003 0.00390 0.00929 -0.00065 0.00035 76 3PY 0.00019 0.00020 0.00660 -0.00433 -0.00035 77 3PZ -0.00036 -0.00046 -0.00061 0.00302 -0.00252 78 4XX 0.00003 0.00020 0.00022 -0.00109 0.00101 79 4YY 0.00004 0.00035 0.00009 0.00166 -0.00025 80 4ZZ 0.00003 0.00026 0.00026 -0.00009 0.00003 81 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 82 4XZ 0.00004 0.00011 0.00020 -0.00254 0.00072 83 4YZ 0.00005 0.00007 0.00013 0.00008 0.00002 84 10 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 85 2S -0.00023 0.00037 0.00023 0.00578 0.00201 86 11 H 1S 0.00006 0.00003 -0.00006 0.04104 -0.01213 87 2S 0.00009 -0.00141 -0.00301 0.00393 -0.00229 88 12 C 1S 0.00018 -0.00040 0.00005 -0.08489 0.01847 89 2S -0.00018 0.00221 -0.00292 0.15996 -0.03377 90 2PX 0.00002 -0.00109 0.00093 -0.02348 -0.00350 91 2PY 0.00003 0.00046 0.00039 0.01948 -0.00478 92 2PZ -0.00008 0.00003 0.00028 0.02743 -0.00889 93 3S 0.00038 -0.00405 0.01573 0.11480 -0.03571 94 3PX 0.00003 0.00390 -0.00929 -0.00065 0.00035 95 3PY 0.00019 -0.00020 0.00659 0.00433 0.00036 96 3PZ 0.00036 -0.00046 0.00061 0.00303 -0.00252 97 4XX -0.00003 0.00020 -0.00022 -0.00109 0.00101 98 4YY -0.00004 0.00035 -0.00009 0.00166 -0.00025 99 4ZZ -0.00003 0.00026 -0.00026 -0.00009 0.00003 100 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 101 4XZ -0.00004 0.00011 -0.00020 -0.00254 0.00072 102 4YZ 0.00005 -0.00007 0.00013 -0.00008 -0.00002 103 13 H 1S -0.00006 0.00003 0.00006 0.04104 -0.01213 104 2S -0.00009 -0.00141 0.00301 0.00393 -0.00229 105 14 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 106 2S 0.00023 0.00037 -0.00023 0.00578 0.00201 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04074 -0.23762 109 2PX 0.00000 0.07990 0.00000 -0.00552 0.00194 110 2PY -0.00001 0.00000 0.12924 0.00000 0.00000 111 2PZ 0.00000 -0.03329 0.00001 0.00181 -0.01809 112 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 114 3PY 0.00014 0.00000 0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY 0.00001 0.00000 0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ 0.00003 0.00000 -0.00927 0.00000 0.00000 122 16 C 1S -0.00004 -0.05690 0.04430 -0.02681 -0.12477 123 2S -0.00045 0.10584 -0.08759 0.05410 0.25048 124 2PX -0.00004 -0.06058 0.06092 0.01601 -0.01406 125 2PY 0.00002 0.00989 0.04421 0.01434 0.07148 126 2PZ -0.00021 0.04381 -0.04509 0.00181 -0.00957 127 3S 0.00396 0.03633 0.01198 0.03269 0.17748 128 3PX -0.00118 0.00348 -0.02172 0.00391 0.00558 129 3PY 0.00190 -0.00076 0.01849 0.00248 0.00957 130 3PZ 0.00246 -0.00645 0.03019 -0.00113 -0.00913 131 4XX -0.00010 0.00423 -0.00654 -0.00158 -0.01042 132 4YY -0.00008 -0.00144 0.00863 0.00141 0.00622 133 4ZZ -0.00014 -0.00125 -0.00163 -0.00085 -0.00708 134 4XY 0.00005 0.00187 -0.00594 -0.00004 -0.00010 135 4XZ -0.00010 -0.01133 0.01154 0.00049 -0.00503 136 4YZ 0.00003 -0.00107 0.00373 0.00095 0.00227 137 17 C 1S 0.00004 -0.05690 -0.04430 -0.02681 -0.12477 138 2S 0.00045 0.10584 0.08759 0.05410 0.25048 139 2PX 0.00004 -0.06058 -0.06092 0.01602 -0.01406 140 2PY 0.00002 -0.00989 0.04420 -0.01434 -0.07148 141 2PZ 0.00021 0.04381 0.04509 0.00181 -0.00957 142 3S -0.00396 0.03633 -0.01198 0.03269 0.17748 143 3PX 0.00118 0.00348 0.02172 0.00392 0.00558 144 3PY 0.00190 0.00075 0.01849 -0.00248 -0.00957 145 3PZ -0.00246 -0.00645 -0.03019 -0.00113 -0.00914 146 4XX 0.00010 0.00423 0.00654 -0.00158 -0.01042 147 4YY 0.00008 -0.00144 -0.00863 0.00141 0.00622 148 4ZZ 0.00014 -0.00125 0.00163 -0.00085 -0.00708 149 4XY 0.00005 -0.00187 -0.00593 0.00004 0.00010 150 4XZ 0.00010 -0.01133 -0.01154 0.00049 -0.00502 151 4YZ 0.00003 0.00107 0.00372 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 153 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 154 19 H 1S 0.00014 0.01240 -0.01389 0.01617 0.06953 155 2S 0.00108 -0.00543 0.01045 0.00405 0.01114 156 20 H 1S -0.00014 0.01240 0.01389 0.01617 0.06953 157 2S -0.00108 -0.00543 -0.01045 0.00404 0.01114 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 159 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13070 0.15224 0.00875 0.01667 161 2S 0.00011 0.28292 -0.33389 -0.02045 -0.03953 162 2PX -0.00005 0.01174 -0.01916 0.02293 0.13341 163 2PY -0.00003 0.08698 -0.06064 -0.00894 -0.03454 164 2PZ -0.00005 -0.02446 0.03106 -0.00870 -0.08494 165 3S -0.00135 0.28636 -0.35991 -0.02062 -0.04326 166 3PX -0.00044 0.00341 -0.01863 0.01058 0.06054 167 3PY -0.00022 0.05251 -0.03654 -0.00389 -0.01469 168 3PZ 0.00039 -0.01121 0.02087 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 -0.00054 0.00086 0.00156 170 4YY -0.00001 0.00724 0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 0.00450 0.00058 0.00332 172 4XY -0.00003 -0.00207 -0.00030 0.00232 0.01288 173 4XZ 0.00001 -0.00670 0.00750 -0.00055 -0.00489 174 4YZ 0.00004 -0.00203 0.00255 -0.00086 -0.00752 175 23 O 1S -0.00001 -0.13070 -0.15225 0.00875 0.01667 176 2S -0.00011 0.28292 0.33389 -0.02046 -0.03953 177 2PX 0.00005 0.01174 0.01916 0.02293 0.13341 178 2PY -0.00003 -0.08697 -0.06064 0.00894 0.03455 179 2PZ 0.00005 -0.02447 -0.03107 -0.00870 -0.08494 180 3S 0.00135 0.28636 0.35992 -0.02062 -0.04326 181 3PX 0.00044 0.00340 0.01863 0.01059 0.06054 182 3PY -0.00022 -0.05251 -0.03653 0.00389 0.01469 183 3PZ -0.00039 -0.01121 -0.02088 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 0.00054 0.00086 0.00155 185 4YY 0.00001 0.00724 -0.00070 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 -0.00450 0.00058 0.00332 187 4XY -0.00003 0.00207 -0.00029 -0.00232 -0.01288 188 4XZ -0.00001 -0.00670 -0.00750 -0.00055 -0.00490 189 4YZ 0.00004 0.00203 0.00255 0.00086 0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10625 0.06308 0.00400 0.04851 -0.06551 2 2S -0.20697 -0.12600 -0.00651 -0.09857 0.13411 3 2PX 0.01158 -0.01280 -0.00191 -0.00080 -0.01190 4 2PY -0.05073 0.07623 -0.00060 0.06219 -0.08462 5 2PZ 0.00458 0.05688 -0.00505 0.01327 -0.01740 6 3S -0.14963 -0.07282 -0.00992 -0.07485 0.09822 7 3PX 0.00587 0.00393 -0.00029 0.00551 -0.00891 8 3PY -0.00539 0.02419 -0.00029 0.01621 -0.03213 9 3PZ -0.00676 -0.00813 0.00103 -0.01110 0.01446 10 4XX 0.00960 0.00421 0.00026 0.00311 -0.00407 11 4YY -0.00497 0.00622 0.00001 0.00453 -0.00598 12 4ZZ 0.00307 -0.00540 0.00065 -0.00167 0.00266 13 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 0.00307 -0.00270 15 4YZ 0.00148 -0.00491 -0.00012 -0.00014 0.00035 16 2 C 1S 0.10623 -0.06311 0.00400 -0.04851 0.06550 17 2S -0.20694 0.12606 -0.00653 0.09858 -0.13411 18 2PX 0.01158 0.01280 -0.00191 0.00080 0.01190 19 2PY 0.05075 0.07622 0.00059 0.06219 -0.08462 20 2PZ 0.00457 -0.05688 -0.00505 -0.01326 0.01740 21 3S -0.14961 0.07286 -0.00993 0.07486 -0.09821 22 3PX 0.00587 -0.00393 -0.00028 -0.00551 0.00890 23 3PY 0.00540 0.02419 0.00029 0.01621 -0.03213 24 3PZ -0.00675 0.00813 0.00103 0.01110 -0.01446 25 4XX 0.00960 -0.00422 0.00026 -0.00311 0.00407 26 4YY -0.00497 -0.00622 0.00001 -0.00453 0.00598 27 4ZZ 0.00307 0.00540 0.00065 0.00167 -0.00266 28 4XY 0.00112 0.00055 0.00029 -0.00066 0.00208 29 4XZ 0.00307 -0.00449 0.00056 -0.00307 0.00270 30 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 31 3 C 1S 0.01109 -0.12384 -0.00143 -0.02141 0.01663 32 2S -0.02085 0.24001 0.00195 0.04446 -0.03364 33 2PX 0.05209 0.01855 -0.00996 -0.01762 0.08367 34 2PY 0.01250 -0.00644 -0.00241 -0.00630 0.00168 35 2PZ -0.09373 0.01782 -0.00586 0.08402 -0.12403 36 3S -0.02236 0.20503 0.00934 0.04146 -0.03925 37 3PX 0.00829 0.00453 -0.00047 -0.00304 0.02181 38 3PY 0.00893 -0.00114 -0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 0.02822 -0.02685 40 4XX 0.00488 -0.00730 -0.00114 -0.00468 0.00496 41 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 0.00135 -0.00140 43 4XY -0.00412 -0.00285 0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 -0.00056 -0.00399 45 4YZ 0.00795 -0.00210 0.00051 -0.00335 0.00517 46 4 C 1S 0.01113 0.12383 -0.00143 0.02142 -0.01663 47 2S -0.02091 -0.24000 0.00196 -0.04447 0.03364 48 2PX 0.05209 -0.01856 -0.00996 0.01763 -0.08368 49 2PY -0.01250 -0.00644 0.00240 -0.00629 0.00168 50 2PZ -0.09373 -0.01780 -0.00585 -0.08401 0.12402 51 3S -0.02241 -0.20502 0.00935 -0.04146 0.03925 52 3PX 0.00829 -0.00453 -0.00047 0.00304 -0.02182 53 3PY -0.00893 -0.00113 0.00471 0.00029 0.00144 54 3PZ -0.01618 0.00331 -0.00342 -0.02822 0.02685 55 4XX 0.00488 0.00730 -0.00114 0.00468 -0.00496 56 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 57 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 58 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 59 4XZ -0.00257 0.00642 0.00095 0.00056 0.00399 60 4YZ -0.00795 -0.00210 -0.00051 -0.00335 0.00517 61 5 H 1S -0.06029 -0.03697 -0.00390 -0.04633 0.06520 62 2S -0.01165 -0.00208 -0.00250 -0.01545 0.01998 63 6 H 1S -0.06028 0.03699 -0.00391 0.04633 -0.06519 64 2S -0.01165 0.00209 -0.00250 0.01545 -0.01998 65 7 H 1S -0.00367 0.07762 0.00070 0.01220 -0.01479 66 2S -0.00327 0.01834 -0.00130 0.00154 -0.00672 67 8 H 1S -0.00369 -0.07761 0.00070 -0.01221 0.01479 68 2S -0.00328 -0.01834 -0.00130 -0.00154 0.00672 69 9 C 1S -0.11056 -0.06888 0.01225 0.03330 -0.09305 70 2S 0.21314 0.13376 -0.02382 -0.06873 0.18816 71 2PX 0.01340 -0.02895 -0.01597 -0.00115 0.01618 72 2PY -0.03717 0.06703 0.00486 -0.03404 0.09440 73 2PZ -0.01862 0.03268 -0.00232 0.01852 -0.01664 74 3S 0.18639 0.10956 -0.02840 -0.05867 0.18505 75 3PX 0.00303 -0.00106 -0.00733 -0.00235 0.00799 76 3PY -0.00609 0.01619 -0.00043 -0.01293 0.03921 77 3PZ -0.00680 0.00447 -0.00204 0.00841 -0.01285 78 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 79 4YY 0.00371 -0.00769 -0.00059 0.00374 -0.01033 80 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00213 81 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00186 82 4XZ 0.00305 -0.00336 -0.00019 -0.00216 0.00333 83 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00215 84 10 H 1S 0.07128 0.04459 -0.00441 -0.04058 0.09032 85 2S 0.01671 0.01068 0.00244 -0.01913 0.03185 86 11 H 1S 0.06862 0.04509 -0.01415 -0.02884 0.08871 87 2S 0.01635 0.00859 -0.00340 -0.01106 0.03292 88 12 C 1S -0.11054 0.06891 0.01226 -0.03331 0.09305 89 2S 0.21310 -0.13381 -0.02383 0.06873 -0.18816 90 2PX 0.01341 0.02894 -0.01597 0.00116 -0.01620 91 2PY 0.03719 0.06702 -0.00485 -0.03403 0.09440 92 2PZ -0.01863 -0.03268 -0.00231 -0.01852 0.01663 93 3S 0.18636 -0.10960 -0.02841 0.05867 -0.18505 94 3PX 0.00303 0.00106 -0.00733 0.00236 -0.00800 95 3PY 0.00610 0.01619 0.00043 -0.01292 0.03921 96 3PZ -0.00681 -0.00447 -0.00204 -0.00840 0.01285 97 4XX -0.00239 -0.00240 0.00072 0.00102 -0.00229 98 4YY 0.00372 0.00769 -0.00059 -0.00374 0.01033 99 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00214 100 4XY -0.00093 -0.00241 0.00011 -0.00031 0.00186 101 4XZ 0.00305 0.00336 -0.00019 0.00216 -0.00333 102 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 103 13 H 1S 0.06861 -0.04511 -0.01416 0.02885 -0.08871 104 2S 0.01635 -0.00859 -0.00340 0.01107 -0.03292 105 14 H 1S 0.07127 -0.04461 -0.00442 0.04057 -0.09032 106 2S 0.01671 -0.01069 0.00244 0.01913 -0.03186 107 15 C 1S -0.00900 -0.00001 -0.12549 0.00000 0.00000 108 2S 0.01867 0.00001 0.26473 0.00001 -0.00001 109 2PX -0.00190 0.00000 -0.08972 0.00000 0.00000 110 2PY 0.00000 -0.02033 0.00000 0.19098 0.10798 111 2PZ -0.00114 0.00000 0.02932 0.00001 0.00001 112 3S 0.01546 0.00001 0.24903 0.00001 -0.00001 113 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 114 3PY 0.00000 -0.00352 0.00000 0.05003 0.02921 115 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 -0.00231 0.00000 0.01684 0.00936 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 0.00097 0.00000 -0.00346 -0.00232 122 16 C 1S 0.00174 0.01292 -0.06744 -0.08885 -0.04452 123 2S -0.00363 -0.02432 0.13625 0.18363 0.09031 124 2PX 0.00412 -0.01292 0.08224 -0.01904 -0.01223 125 2PY -0.00113 0.01631 0.14874 -0.12284 -0.06113 126 2PZ -0.00958 -0.00039 -0.09433 -0.01958 0.00105 127 3S -0.00389 -0.03256 0.12087 0.17243 0.10092 128 3PX 0.00272 -0.00415 0.02111 0.01074 -0.00591 129 3PY 0.00055 -0.00231 0.02742 -0.02808 -0.01117 130 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00351 131 4XX 0.00085 0.00050 -0.01165 -0.00358 -0.00221 132 4YY -0.00005 0.00106 0.00676 -0.00672 -0.00336 133 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 134 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 135 4XZ -0.00024 -0.00031 0.00653 -0.00769 -0.00379 136 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00078 137 17 C 1S 0.00173 -0.01291 -0.06743 0.08885 0.04453 138 2S -0.00363 0.02430 0.13625 -0.18362 -0.09033 139 2PX 0.00413 0.01292 0.08223 0.01905 0.01223 140 2PY 0.00113 0.01632 -0.14873 -0.12285 -0.06111 141 2PZ -0.00958 0.00039 -0.09435 0.01956 -0.00105 142 3S -0.00388 0.03255 0.12087 -0.17242 -0.10094 143 3PX 0.00273 0.00415 0.02111 -0.01074 0.00591 144 3PY -0.00055 -0.00231 -0.02742 -0.02809 -0.01116 145 3PZ -0.00227 0.00541 -0.02663 0.01791 -0.00351 146 4XX 0.00085 -0.00050 -0.01165 0.00358 0.00221 147 4YY -0.00005 -0.00106 0.00676 0.00672 0.00336 148 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 149 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 150 4XZ -0.00024 0.00031 0.00654 0.00769 0.00379 151 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00078 152 18 H 1S 0.00563 0.00000 0.11789 0.00000 0.00000 153 2S 0.00069 0.00000 0.03918 0.00000 0.00000 154 19 H 1S 0.00349 -0.01587 0.05608 0.11165 0.04903 155 2S 0.00438 -0.00904 0.01647 0.04738 0.01825 156 20 H 1S 0.00350 0.01587 0.05608 -0.11165 -0.04903 157 2S 0.00438 0.00904 0.01647 -0.04738 -0.01825 158 21 H 1S 0.00636 0.00000 0.11737 0.00000 0.00000 159 2S 0.00074 0.00000 0.03372 0.00000 0.00000 160 22 O 1S -0.00040 -0.00740 0.06977 0.02371 0.01376 161 2S 0.00086 0.01624 -0.16285 -0.05603 -0.03045 162 2PX -0.01219 -0.01778 -0.10120 0.18313 0.10633 163 2PY 0.00340 0.00707 0.08531 -0.05085 -0.02930 164 2PZ 0.00148 0.00514 0.04050 -0.12334 -0.06134 165 3S 0.00176 0.02375 -0.21439 -0.06880 -0.04989 166 3PX -0.00513 -0.00621 -0.04072 0.08576 0.04684 167 3PY 0.00171 0.00426 0.04646 -0.02029 -0.01401 168 3PZ -0.00045 0.00187 0.01497 -0.06019 -0.02603 169 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 170 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00124 171 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00290 172 4XY -0.00100 -0.00056 -0.00459 0.00759 0.00412 173 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00241 174 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 175 23 O 1S -0.00040 0.00740 0.06977 -0.02371 -0.01377 176 2S 0.00086 -0.01624 -0.16285 0.05603 0.03046 177 2PX -0.01218 0.01777 -0.10120 -0.18313 -0.10632 178 2PY -0.00340 0.00706 -0.08531 -0.05087 -0.02930 179 2PZ 0.00148 -0.00513 0.04049 0.12334 0.06134 180 3S 0.00176 -0.02375 -0.21439 0.06879 0.04992 181 3PX -0.00513 0.00621 -0.04072 -0.08576 -0.04684 182 3PY -0.00170 0.00426 -0.04646 -0.02030 -0.01401 183 3PZ -0.00045 -0.00186 0.01496 0.06018 0.02603 184 4XX -0.00036 0.00108 0.00066 -0.00274 -0.00226 185 4YY 0.00037 -0.00002 0.00964 0.00355 0.00124 186 4ZZ -0.00016 0.00088 -0.00013 -0.00464 -0.00290 187 4XY 0.00100 -0.00056 0.00459 0.00759 0.00412 188 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00241 189 4YZ -0.00006 0.00012 0.00057 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05846 -0.01090 0.00235 0.00660 -0.06596 2 2S -0.11866 0.02267 -0.00933 -0.01361 0.13624 3 2PX 0.03662 -0.02237 -0.04198 0.07603 -0.03238 4 2PY -0.13439 0.00830 -0.00188 0.11883 -0.07723 5 2PZ -0.11861 0.05576 0.02877 -0.16566 0.08021 6 3S -0.10308 0.02504 0.00651 -0.02696 0.13748 7 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 8 3PY -0.03056 0.00052 0.00087 0.03598 -0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 15 4YZ 0.00623 -0.00036 -0.00056 -0.00215 -0.01050 16 2 C 1S 0.05845 -0.01090 0.00234 0.00660 0.06596 17 2S -0.11866 0.02268 -0.00931 -0.01362 -0.13624 18 2PX 0.03662 -0.02237 -0.04198 0.07603 0.03237 19 2PY 0.13440 -0.00830 0.00189 -0.11883 -0.07720 20 2PZ -0.11860 0.05576 0.02877 -0.16567 -0.08020 21 3S -0.10307 0.02505 0.00651 -0.02696 -0.13748 22 3PX 0.01229 -0.00563 -0.02136 0.02401 0.01681 23 3PY 0.03056 -0.00052 -0.00086 -0.03599 -0.02318 24 3PZ -0.03833 0.01641 0.00091 -0.05352 -0.04403 25 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 26 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 27 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 28 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 29 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 30 4YZ -0.00623 0.00037 0.00056 0.00215 -0.01050 31 3 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX -0.00490 -0.01668 -0.03679 0.02442 -0.01421 34 2PY 0.07417 0.02936 0.01533 -0.20213 0.11461 35 2PZ -0.00522 -0.01583 -0.02812 0.00684 -0.07697 36 3S 0.19023 -0.02822 -0.02650 -0.02166 0.13287 37 3PX -0.00390 -0.01203 -0.01483 0.00524 -0.00405 38 3PY 0.03168 0.01518 0.01010 -0.08185 0.04980 39 3PZ -0.01128 -0.00517 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00657 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ 0.00022 0.00117 0.00056 0.00175 0.00372 45 4YZ 0.00058 0.00018 0.00157 -0.00197 0.00131 46 4 C 1S -0.10190 0.01258 0.00927 0.00853 0.05985 47 2S 0.20613 -0.02571 -0.01813 -0.01988 -0.12489 48 2PX -0.00490 -0.01668 -0.03679 0.02442 0.01423 49 2PY -0.07417 -0.02936 -0.01534 0.20213 0.11459 50 2PZ -0.00523 -0.01584 -0.02813 0.00685 0.07700 51 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 52 3PX -0.00391 -0.01203 -0.01482 0.00524 0.00405 53 3PY -0.03168 -0.01517 -0.01011 0.08185 0.04978 54 3PZ -0.01129 -0.00518 -0.00890 -0.00106 0.04249 55 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 56 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 57 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 58 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 59 4XZ 0.00022 0.00117 0.00056 0.00175 -0.00372 60 4YZ -0.00058 -0.00018 -0.00157 0.00197 0.00131 61 5 H 1S -0.06479 0.03301 0.01754 -0.11823 0.12808 62 2S -0.02650 0.02055 0.01784 -0.07923 0.07733 63 6 H 1S -0.06479 0.03302 0.01755 -0.11824 -0.12806 64 2S -0.02650 0.02056 0.01785 -0.07923 -0.07732 65 7 H 1S 0.11594 0.00614 0.00306 -0.11393 0.12718 66 2S 0.05033 0.00713 0.00333 -0.06907 0.07882 67 8 H 1S 0.11594 0.00614 0.00307 -0.11394 -0.12717 68 2S 0.05033 0.00713 0.00334 -0.06907 -0.07882 69 9 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04567 70 2S -0.08232 0.00016 0.00105 -0.00468 -0.09251 71 2PX -0.08042 -0.00161 -0.02413 -0.06515 -0.09586 72 2PY 0.07815 0.00868 0.00005 -0.09212 -0.03428 73 2PZ 0.07205 -0.04597 -0.05558 0.09589 0.05657 74 3S -0.08200 0.00457 0.00442 -0.01097 -0.12495 75 3PX -0.02709 -0.00453 -0.01236 -0.02439 -0.04120 76 3PY 0.02369 0.00287 0.00031 -0.03840 -0.01621 77 3PZ 0.02413 -0.01339 -0.02143 0.03972 0.02437 78 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00161 79 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 80 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 81 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 82 4XZ -0.00679 0.00193 0.00111 -0.00538 -0.00582 83 4YZ 0.00369 -0.00018 -0.00057 -0.00210 0.00562 84 10 H 1S -0.04273 0.02717 0.03107 -0.06038 -0.06688 85 2S -0.02046 0.02295 0.02213 -0.03980 -0.03629 86 11 H 1S -0.04629 -0.00435 -0.01779 -0.03888 -0.08952 87 2S -0.02120 -0.00131 -0.01086 -0.02752 -0.05309 88 12 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 89 2S -0.08231 0.00016 0.00105 -0.00467 0.09251 90 2PX -0.08041 -0.00160 -0.02412 -0.06515 0.09596 91 2PY -0.07815 -0.00869 -0.00006 0.09212 -0.03429 92 2PZ 0.07204 -0.04597 -0.05558 0.09589 -0.05648 93 3S -0.08200 0.00458 0.00441 -0.01096 0.12495 94 3PX -0.02709 -0.00453 -0.01236 -0.02439 0.04125 95 3PY -0.02369 -0.00287 -0.00031 0.03840 -0.01621 96 3PZ 0.02413 -0.01340 -0.02143 0.03973 -0.02434 97 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00162 98 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 99 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 100 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 101 4XZ -0.00679 0.00193 0.00111 -0.00537 0.00582 102 4YZ -0.00369 0.00018 0.00057 0.00210 0.00562 103 13 H 1S -0.04628 -0.00435 -0.01780 -0.03886 0.08957 104 2S -0.02120 -0.00130 -0.01086 -0.02751 0.05313 105 14 H 1S -0.04273 0.02717 0.03106 -0.06040 0.06685 106 2S -0.02045 0.02294 0.02213 -0.03981 0.03626 107 15 C 1S -0.00169 -0.00800 0.00616 0.00293 0.00000 108 2S 0.00472 0.01626 -0.01169 -0.00568 0.00000 109 2PX -0.01516 -0.20376 0.11764 -0.04153 -0.00001 110 2PY 0.00000 0.00000 -0.00003 -0.00001 0.09020 111 2PZ 0.01694 0.04305 0.34135 0.05982 0.00005 112 3S 0.00453 0.03589 -0.02016 -0.00546 0.00000 113 3PX -0.00585 -0.06428 0.04600 -0.01731 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 0.03621 115 3PZ 0.00686 0.01506 0.14604 0.02872 0.00002 116 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 118 4ZZ 0.00033 0.00858 0.00265 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 120 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00103 122 16 C 1S 0.00881 -0.00678 -0.00869 -0.00119 0.00726 123 2S -0.01985 0.01227 0.01790 0.00210 -0.01255 124 2PX 0.02565 0.05775 0.10462 0.03583 -0.06159 125 2PY -0.04658 -0.21741 0.01419 -0.03979 0.01432 126 2PZ 0.00648 -0.13485 0.04024 -0.00952 0.05797 127 3S -0.00692 0.03719 0.02142 0.00965 -0.02716 128 3PX 0.00770 0.01421 0.04871 0.01172 -0.01897 129 3PY -0.01443 -0.06584 0.00112 -0.01151 0.00622 130 3PZ 0.00647 -0.04205 0.02314 -0.00170 0.00902 131 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 132 4YY -0.00083 0.00060 0.00177 -0.00001 -0.00143 133 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 134 4XY 0.00099 0.00713 0.00139 0.00408 0.00666 135 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 136 4YZ -0.00077 -0.00165 0.00161 0.00003 -0.00633 137 17 C 1S 0.00881 -0.00678 -0.00869 -0.00119 -0.00727 138 2S -0.01986 0.01227 0.01790 0.00210 0.01258 139 2PX 0.02565 0.05775 0.10462 0.03583 0.06158 140 2PY 0.04658 0.21743 -0.01420 0.03979 0.01433 141 2PZ 0.00648 -0.13482 0.04025 -0.00951 -0.05798 142 3S -0.00693 0.03720 0.02142 0.00965 0.02719 143 3PX 0.00770 0.01421 0.04871 0.01171 0.01897 144 3PY 0.01443 0.06585 -0.00112 0.01151 0.00623 145 3PZ 0.00647 -0.04205 0.02314 -0.00170 -0.00902 146 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00207 147 4YY -0.00083 0.00059 0.00177 -0.00001 0.00143 148 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 149 4XY -0.00099 -0.00714 -0.00139 -0.00409 0.00666 150 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 151 4YZ 0.00077 0.00165 -0.00161 -0.00003 -0.00633 152 18 H 1S 0.00990 0.05254 0.14691 0.03194 0.00003 153 2S 0.00325 0.03539 0.09047 0.01695 0.00002 154 19 H 1S 0.00734 0.12868 0.00789 0.01869 -0.05128 155 2S 0.00510 0.08380 0.00862 0.00894 -0.04019 156 20 H 1S 0.00733 0.12868 0.00788 0.01868 0.05128 157 2S 0.00510 0.08380 0.00861 0.00894 0.04019 158 21 H 1S 0.00258 0.07564 -0.15172 -0.00259 -0.00001 159 2S 0.00192 0.05463 -0.09214 0.00221 0.00000 160 22 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 161 2S 0.01760 0.07135 0.02255 0.03027 0.01042 162 2PX -0.00051 -0.02472 0.07651 0.00501 0.09818 163 2PY -0.02708 -0.20563 -0.02753 -0.06724 -0.01475 164 2PZ 0.01271 -0.03922 0.21117 0.02037 -0.04798 165 3S 0.01961 0.10269 0.05788 0.05108 0.02822 166 3PX -0.00318 -0.02180 0.04776 -0.00032 0.05228 167 3PY -0.01600 -0.12146 -0.01153 -0.03847 -0.00481 168 3PZ 0.00771 -0.01900 0.11917 0.01123 -0.02383 169 4XX 0.00185 0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00042 0.00773 -0.00410 0.00093 -0.00028 172 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 173 4XZ -0.00006 -0.00312 -0.00350 -0.00141 -0.00056 174 4YZ 0.00200 0.00441 0.01510 0.00349 -0.00187 175 23 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 176 2S 0.01760 0.07135 0.02256 0.03028 -0.01043 177 2PX -0.00052 -0.02472 0.07653 0.00501 -0.09814 178 2PY 0.02708 0.20563 0.02750 0.06723 -0.01473 179 2PZ 0.01271 -0.03920 0.21116 0.02037 0.04800 180 3S 0.01961 0.10268 0.05789 0.05108 -0.02823 181 3PX -0.00319 -0.02180 0.04777 -0.00032 -0.05226 182 3PY 0.01600 0.12146 0.01152 0.03847 -0.00480 183 3PZ 0.00771 -0.01899 0.11916 0.01124 0.02385 184 4XX 0.00184 0.00787 0.00095 0.00238 0.00100 185 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 186 4ZZ 0.00041 0.00773 -0.00411 0.00093 0.00028 187 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 188 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00055 189 4YZ -0.00200 -0.00442 -0.01510 -0.00349 -0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S 0.00261 0.02760 -0.00239 -0.00474 -0.00869 2 2S -0.00827 -0.05881 0.00483 0.00976 0.02299 3 2PX 0.02550 0.02544 0.03926 0.00432 0.08809 4 2PY -0.06130 0.03360 -0.00964 -0.19370 0.01383 5 2PZ -0.00832 -0.04837 0.01797 -0.17666 -0.17990 6 3S -0.00197 -0.06823 0.00678 0.01263 0.02900 7 3PX 0.01168 0.00266 0.02087 -0.00358 0.02638 8 3PY -0.01741 0.01950 -0.00209 -0.07022 0.03522 9 3PZ -0.00440 -0.01267 0.00707 -0.06670 -0.03025 10 4XX 0.00169 0.00125 0.00048 -0.00201 -0.00013 11 4YY -0.00108 0.00304 0.00031 -0.00312 -0.00826 12 4ZZ -0.00046 -0.00162 -0.00092 0.00348 0.00319 13 4XY 0.00028 -0.00283 0.00067 -0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 -0.00098 15 4YZ 0.00131 0.00534 0.00071 0.00129 0.01036 16 2 C 1S 0.00266 -0.02760 -0.00240 -0.00474 0.00868 17 2S -0.00838 0.05879 0.00485 0.00976 -0.02298 18 2PX 0.02556 -0.02535 0.03925 0.00435 -0.08806 19 2PY 0.06123 0.03376 0.00965 0.19370 0.01384 20 2PZ -0.00841 0.04834 0.01800 -0.17670 0.17984 21 3S -0.00210 0.06823 0.00681 0.01262 -0.02899 22 3PX 0.01168 -0.00262 0.02087 -0.00357 -0.02637 23 3PY 0.01737 0.01955 0.00209 0.07022 0.03522 24 3PZ -0.00442 0.01265 0.00708 -0.06670 0.03023 25 4XX 0.00169 -0.00125 0.00048 -0.00201 0.00013 26 4YY -0.00107 -0.00304 0.00031 -0.00312 0.00826 27 4ZZ -0.00047 0.00162 -0.00092 0.00348 -0.00319 28 4XY -0.00028 -0.00283 -0.00068 0.00043 -0.00635 29 4XZ -0.00142 -0.00227 -0.00274 0.00258 0.00098 30 4YZ -0.00132 0.00533 -0.00071 -0.00130 0.01036 31 3 C 1S 0.00336 0.02705 -0.00008 0.00108 0.02666 32 2S -0.00569 -0.05464 0.00164 -0.00167 -0.06291 33 2PX 0.02760 -0.02375 0.05385 -0.14842 -0.07354 34 2PY 0.02376 -0.03896 0.01060 -0.03118 0.26786 35 2PZ 0.07847 0.01332 0.02384 0.23029 -0.06600 36 3S -0.01467 -0.07824 -0.00700 -0.01372 -0.08741 37 3PX 0.01390 -0.00669 0.02309 -0.05358 -0.02931 38 3PY 0.01521 -0.00838 0.01335 -0.00548 0.07495 39 3PZ 0.03218 -0.00697 0.01204 0.07458 -0.03258 40 4XX 0.00549 0.00124 0.00108 -0.00397 -0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 0.01220 42 4ZZ -0.00334 0.00632 -0.00121 0.00492 -0.00201 43 4XY -0.00146 0.00120 -0.00204 0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 0.00072 45 4YZ -0.00202 0.00008 -0.00107 -0.00380 0.00285 46 4 C 1S 0.00341 -0.02704 -0.00009 0.00108 -0.02666 47 2S -0.00579 0.05462 0.00166 -0.00168 0.06290 48 2PX 0.02751 0.02383 0.05384 -0.14845 0.07350 49 2PY -0.02369 -0.03902 -0.01060 0.03113 0.26786 50 2PZ 0.07849 -0.01310 0.02384 0.23026 0.06608 51 3S -0.01482 0.07820 -0.00696 -0.01374 0.08740 52 3PX 0.01387 0.00673 0.02309 -0.05359 0.02930 53 3PY -0.01521 -0.00842 -0.01335 0.00546 0.07494 54 3PZ 0.03215 0.00706 0.01204 0.07457 0.03260 55 4XX 0.00549 -0.00123 0.00108 -0.00397 0.00213 56 4YY -0.00120 0.00413 -0.00074 -0.00235 -0.01220 57 4ZZ -0.00333 -0.00633 -0.00121 0.00492 0.00201 58 4XY 0.00146 0.00121 0.00204 -0.00381 0.00061 59 4XZ 0.00089 -0.00059 0.00109 0.00210 -0.00072 60 4YZ 0.00202 0.00009 0.00107 0.00380 0.00285 61 5 H 1S 0.00462 -0.06595 0.00440 -0.02098 -0.10618 62 2S 0.00671 -0.04508 0.00460 -0.02017 -0.10362 63 6 H 1S 0.00450 0.06595 0.00443 -0.02101 0.10615 64 2S 0.00662 0.04510 0.00462 -0.02020 0.10359 65 7 H 1S 0.00531 -0.04743 0.00170 -0.01724 0.14877 66 2S 0.00401 -0.03228 -0.00269 -0.01649 0.15129 67 8 H 1S 0.00522 0.04744 0.00171 -0.01722 -0.14877 68 2S 0.00395 0.03229 -0.00269 -0.01647 -0.15130 69 9 C 1S -0.00078 -0.00722 0.00408 0.00367 0.00875 70 2S 0.00133 0.01265 -0.00954 -0.00881 -0.01490 71 2PX 0.20972 0.00681 0.09192 0.11208 0.02584 72 2PY -0.00033 0.00189 0.02192 -0.13297 0.01533 73 2PZ 0.13925 -0.05248 0.10835 -0.16390 -0.14481 74 3S 0.00479 0.02627 -0.00948 -0.02053 -0.06318 75 3PX 0.09159 -0.00704 0.03531 0.04793 0.00821 76 3PY 0.00057 -0.00938 0.00668 -0.06657 0.03970 77 3PZ 0.06149 -0.01877 0.05195 -0.07195 -0.06740 78 4XX 0.00866 -0.00045 0.00514 -0.00223 -0.00290 79 4YY 0.00004 -0.00202 -0.00104 0.00154 0.00510 80 4ZZ -0.00720 0.00098 -0.00403 0.00299 -0.00019 81 4XY 0.00157 0.00106 0.00049 0.00198 -0.00143 82 4XZ 0.00239 0.00245 0.00065 0.00408 0.00623 83 4YZ 0.00202 -0.00436 0.00163 -0.00189 -0.00696 84 10 H 1S -0.09808 0.04048 -0.06513 0.05050 0.07716 85 2S -0.07767 0.03783 -0.04255 0.04870 0.06556 86 11 H 1S 0.13168 0.00355 0.06573 0.00963 -0.01168 87 2S 0.09848 0.00546 0.05391 0.01198 -0.00671 88 12 C 1S -0.00078 0.00722 0.00408 0.00367 -0.00875 89 2S 0.00132 -0.01264 -0.00954 -0.00881 0.01489 90 2PX 0.20968 -0.00623 0.09191 0.11207 -0.02583 91 2PY 0.00039 0.00189 -0.02189 0.13296 0.01530 92 2PZ 0.13914 0.05288 0.10839 -0.16394 0.14472 93 3S 0.00480 -0.02626 -0.00949 -0.02054 0.06316 94 3PX 0.09154 0.00730 0.03531 0.04793 -0.00821 95 3PY -0.00052 -0.00938 -0.00666 0.06656 0.03969 96 3PZ 0.06145 0.01895 0.05196 -0.07196 0.06736 97 4XX 0.00866 0.00048 0.00514 -0.00223 0.00291 98 4YY 0.00004 0.00202 -0.00104 0.00154 -0.00511 99 4ZZ -0.00720 -0.00100 -0.00403 0.00299 0.00020 100 4XY -0.00157 0.00105 -0.00049 -0.00198 -0.00143 101 4XZ 0.00240 -0.00244 0.00065 0.00408 -0.00623 102 4YZ -0.00201 -0.00437 -0.00163 0.00189 -0.00696 103 13 H 1S 0.13165 -0.00317 0.06573 0.00961 0.01169 104 2S 0.09847 -0.00518 0.05391 0.01196 0.00673 105 14 H 1S -0.09798 -0.04075 -0.06515 0.05053 -0.07711 106 2S -0.07757 -0.03804 -0.04257 0.04872 -0.06551 107 15 C 1S -0.01424 -0.00002 0.02213 0.00482 0.00000 108 2S 0.02957 0.00004 -0.04355 -0.01006 0.00000 109 2PX -0.14655 -0.00021 0.26765 0.01857 0.00000 110 2PY -0.00030 0.19256 -0.00001 0.00001 -0.03018 111 2PZ 0.16279 0.00026 -0.02319 -0.04745 0.00000 112 3S 0.03605 0.00005 -0.06235 -0.01052 0.00000 113 3PX -0.05679 -0.00008 0.09988 0.00634 0.00000 114 3PY -0.00013 0.08481 0.00000 0.00000 -0.00597 115 3PZ 0.06678 0.00011 -0.00882 -0.01646 0.00000 116 4XX 0.00216 0.00000 -0.01172 -0.00167 0.00000 117 4YY -0.01759 -0.00003 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY -0.00001 0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 121 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 122 16 C 1S -0.01981 0.03904 0.00119 0.00037 -0.01173 123 2S 0.04500 -0.07666 -0.00592 -0.00409 0.01812 124 2PX -0.06103 -0.11944 0.07448 0.03508 -0.00408 125 2PY -0.00039 0.06445 0.00054 0.01628 -0.00909 126 2PZ 0.05012 0.19276 -0.20309 -0.02439 -0.02227 127 3S 0.05340 -0.13095 -0.00422 0.00471 0.08513 128 3PX -0.02729 -0.03244 0.01625 0.01110 -0.00799 129 3PY -0.00925 -0.00144 0.00219 0.00684 0.02886 130 3PZ 0.01703 0.05475 -0.07788 -0.00589 -0.00030 131 4XX -0.00565 0.00749 -0.00365 -0.00229 0.00063 132 4YY 0.00143 -0.00156 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 -0.00159 0.00341 0.00105 -0.00098 134 4XY 0.00288 0.01268 -0.00595 0.00017 0.00031 135 4XZ -0.00215 -0.00508 0.00267 0.00240 -0.00031 136 4YZ -0.00244 -0.02117 0.00408 0.00022 0.00355 137 17 C 1S -0.01969 -0.03910 0.00120 0.00036 0.01173 138 2S 0.04478 0.07678 -0.00593 -0.00408 -0.01813 139 2PX -0.06140 0.11924 0.07447 0.03508 0.00408 140 2PY 0.00020 0.06447 -0.00052 -0.01627 -0.00907 141 2PZ 0.05069 -0.19262 -0.20309 -0.02441 0.02228 142 3S 0.05302 0.13110 -0.00423 0.00474 -0.08514 143 3PX -0.02739 0.03236 0.01624 0.01109 0.00798 144 3PY 0.00924 -0.00141 -0.00218 -0.00685 0.02886 145 3PZ 0.01719 -0.05471 -0.07788 -0.00589 0.00030 146 4XX -0.00563 -0.00751 -0.00365 -0.00229 -0.00063 147 4YY 0.00143 0.00156 0.00209 0.00056 0.00203 148 4ZZ -0.00053 0.00159 0.00341 0.00105 0.00098 149 4XY -0.00292 0.01267 0.00595 -0.00017 0.00031 150 4XZ -0.00217 0.00508 0.00267 0.00240 0.00030 151 4YZ 0.00251 -0.02116 -0.00408 -0.00022 0.00355 152 18 H 1S 0.12955 0.00019 -0.08180 -0.03915 0.00000 153 2S 0.09072 0.00014 -0.05728 -0.03256 0.00000 154 19 H 1S -0.01738 -0.17743 0.09699 0.00888 0.02031 155 2S -0.02806 -0.13975 0.07204 0.00582 0.01265 156 20 H 1S -0.01790 0.17738 0.09699 0.00890 -0.02031 157 2S -0.02847 0.13966 0.07204 0.00584 -0.01264 158 21 H 1S 0.03426 0.00004 -0.14782 0.00072 0.00000 159 2S 0.02398 0.00003 -0.10848 0.00332 0.00000 160 22 O 1S 0.01030 -0.01715 -0.01852 -0.00592 0.00589 161 2S -0.02385 0.03777 0.04255 0.01226 -0.00926 162 2PX 0.12885 0.22490 -0.19749 -0.04914 -0.02978 163 2PY -0.05483 -0.03590 0.03812 -0.01563 0.03586 164 2PZ -0.02736 -0.06195 0.09755 0.02821 -0.03722 165 3S -0.04585 0.08329 0.07701 0.02611 -0.03739 166 3PX 0.06837 0.11880 -0.10831 -0.02768 -0.02347 167 3PY -0.02776 -0.01197 0.01583 -0.01339 0.01958 168 3PZ -0.00899 -0.02663 0.05158 0.01716 -0.02471 169 4XX 0.00431 -0.00123 -0.00751 -0.00016 0.00020 170 4YY -0.00403 -0.00197 0.00336 -0.00144 0.00256 171 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 0.00230 172 4XY 0.00538 0.00937 -0.00787 -0.00224 -0.00096 173 4XZ -0.00455 -0.00008 0.00245 0.00178 -0.00047 174 4YZ 0.00088 -0.00241 0.00407 0.00080 -0.00167 175 23 O 1S 0.01025 0.01718 -0.01853 -0.00591 -0.00589 176 2S -0.02373 -0.03784 0.04255 0.01226 0.00925 177 2PX 0.12953 -0.22452 -0.19748 -0.04916 0.02979 178 2PY 0.05494 -0.03575 -0.03813 0.01562 0.03584 179 2PZ -0.02755 0.06187 0.09754 0.02820 0.03721 180 3S -0.04561 -0.08342 0.07701 0.02609 0.03738 181 3PX 0.06873 -0.11860 -0.10830 -0.02770 0.02348 182 3PY 0.02780 -0.01189 -0.01584 0.01338 0.01957 183 3PZ -0.00908 0.02660 0.05157 0.01716 0.02471 184 4XX 0.00430 0.00124 -0.00751 -0.00015 -0.00020 185 4YY -0.00404 0.00196 0.00336 -0.00144 -0.00256 186 4ZZ 0.00297 0.00340 -0.00022 -0.00108 -0.00230 187 4XY -0.00540 0.00935 0.00787 0.00225 -0.00096 188 4XZ -0.00456 0.00007 0.00245 0.00178 0.00047 189 4YZ -0.00087 -0.00241 -0.00407 -0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 1 1 C 1S 0.01886 0.00413 0.00775 -0.00531 -0.00793 2 2S -0.04385 -0.00811 -0.00949 0.01312 0.01959 3 2PX -0.07042 0.00821 0.01644 -0.01405 0.12817 4 2PY -0.18932 -0.11938 -0.00624 -0.00272 -0.08252 5 2PZ 0.12418 0.03038 0.05109 -0.00119 0.01029 6 3S -0.06862 -0.01611 -0.08489 0.02831 0.00543 7 3PX -0.02686 0.01341 0.00883 0.00311 0.07369 8 3PY -0.05033 -0.03668 -0.02489 -0.00254 -0.02835 9 3PZ 0.04607 0.01361 0.05041 -0.00499 0.01503 10 4XX 0.00332 0.00156 0.00136 -0.00070 0.00004 11 4YY -0.00574 -0.00241 0.00511 -0.00114 -0.00060 12 4ZZ 0.00860 0.00451 -0.00298 0.00221 -0.00022 13 4XY 0.00132 0.00129 -0.00157 0.00125 0.00261 14 4XZ -0.00520 -0.00401 -0.00151 0.00003 -0.00542 15 4YZ -0.00236 -0.00049 -0.00159 -0.00081 0.00108 16 2 C 1S 0.01886 0.00414 -0.00775 0.00531 -0.00793 17 2S -0.04386 -0.00811 0.00949 -0.01311 0.01959 18 2PX -0.07044 0.00822 -0.01644 0.01406 0.12818 19 2PY 0.18932 0.11938 -0.00620 -0.00274 0.08251 20 2PZ 0.12423 0.03038 -0.05111 0.00120 0.01025 21 3S -0.06861 -0.01613 0.08490 -0.02831 0.00542 22 3PX -0.02686 0.01342 -0.00883 -0.00310 0.07368 23 3PY 0.05034 0.03669 -0.02488 -0.00255 0.02835 24 3PZ 0.04608 0.01361 -0.05042 0.00500 0.01502 25 4XX 0.00332 0.00156 -0.00136 0.00070 0.00004 26 4YY -0.00574 -0.00241 -0.00511 0.00114 -0.00060 27 4ZZ 0.00860 0.00451 0.00298 -0.00221 -0.00022 28 4XY -0.00132 -0.00129 -0.00157 0.00125 -0.00261 29 4XZ -0.00520 -0.00401 0.00151 -0.00003 -0.00541 30 4YZ 0.00237 0.00049 -0.00159 -0.00081 -0.00109 31 3 C 1S -0.00040 -0.00306 -0.00569 0.00693 -0.00639 32 2S 0.00151 0.00761 0.01715 -0.01697 0.01794 33 2PX 0.01287 0.01471 -0.06017 0.02592 0.10671 34 2PY -0.02938 -0.03149 -0.12612 0.03708 -0.02178 35 2PZ -0.03668 0.02876 -0.04278 0.03901 0.07081 36 3S 0.00557 0.00986 -0.02465 -0.02034 0.00487 37 3PX -0.01383 0.00446 -0.05211 0.01221 0.05844 38 3PY -0.01080 0.00059 -0.01706 0.00498 -0.00419 39 3PZ 0.01706 0.01245 -0.03424 0.03624 0.05150 40 4XX 0.00089 -0.00260 -0.00103 0.00418 -0.00645 41 4YY -0.00270 -0.00227 -0.00597 0.00112 -0.00453 42 4ZZ 0.00052 0.00268 0.00612 -0.00420 0.00654 43 4XY -0.00422 -0.00450 0.00171 -0.00076 -0.00246 44 4XZ -0.00120 0.00003 -0.00078 0.00185 -0.00081 45 4YZ 0.01047 0.00385 0.00075 -0.00121 -0.00122 46 4 C 1S -0.00040 -0.00306 0.00570 -0.00694 -0.00639 47 2S 0.00152 0.00762 -0.01715 0.01698 0.01794 48 2PX 0.01289 0.01470 0.06015 -0.02590 0.10673 49 2PY 0.02942 0.03151 -0.12610 0.03707 0.02176 50 2PZ -0.03665 0.02875 0.04280 -0.03902 0.07080 51 3S 0.00562 0.00986 0.02464 0.02036 0.00484 52 3PX -0.01382 0.00445 0.05210 -0.01220 0.05845 53 3PY 0.01082 -0.00059 -0.01706 0.00498 0.00417 54 3PZ 0.01707 0.01245 0.03426 -0.03624 0.05150 55 4XX 0.00089 -0.00260 0.00103 -0.00418 -0.00645 56 4YY -0.00270 -0.00228 0.00597 -0.00112 -0.00453 57 4ZZ 0.00052 0.00268 -0.00612 0.00420 0.00654 58 4XY 0.00422 0.00450 0.00171 -0.00075 0.00246 59 4XZ -0.00120 0.00003 0.00079 -0.00185 -0.00081 60 4YZ -0.01047 -0.00385 0.00075 -0.00121 0.00122 61 5 H 1S 0.12057 0.04951 0.01526 0.01175 0.01045 62 2S 0.11930 0.04875 0.00095 0.00445 0.01306 63 6 H 1S 0.12060 0.04951 -0.01526 -0.01176 0.01042 64 2S 0.11933 0.04875 -0.00095 -0.00445 0.01303 65 7 H 1S -0.02108 -0.01891 -0.07141 0.01553 -0.02343 66 2S -0.02025 -0.02648 -0.07459 0.03198 -0.02578 67 8 H 1S -0.02110 -0.01892 0.07140 -0.01552 -0.02343 68 2S -0.02027 -0.02649 0.07457 -0.03197 -0.02578 69 9 C 1S -0.01875 -0.01128 -0.00689 0.00206 -0.00178 70 2S 0.04059 0.02636 0.00955 -0.00664 0.00152 71 2PX -0.08384 -0.07651 -0.16732 0.14291 -0.08431 72 2PY -0.19846 -0.13945 -0.00466 -0.00124 0.06106 73 2PZ 0.12410 0.02476 -0.11382 0.10275 -0.05864 74 3S 0.07967 0.03238 0.06563 -0.00140 0.01409 75 3PX -0.05123 -0.03445 -0.08257 0.05870 -0.04111 76 3PY -0.08015 -0.06423 -0.02462 0.00647 0.03076 77 3PZ 0.05447 0.01566 -0.03583 0.05105 -0.02360 78 4XX -0.00295 -0.00628 -0.00587 0.00631 -0.00833 79 4YY 0.00641 0.00441 -0.00262 0.00034 -0.00195 80 4ZZ -0.00881 -0.00108 0.00715 -0.00654 0.00993 81 4XY 0.00006 -0.00016 -0.00960 0.00887 -0.00010 82 4XZ -0.00390 -0.00251 -0.00325 0.00188 -0.00152 83 4YZ 0.00092 -0.00023 -0.00929 0.00753 -0.00009 84 10 H 1S -0.09372 -0.02345 0.10137 -0.08847 0.06537 85 2S -0.09643 -0.01926 0.09997 -0.08321 0.06320 86 11 H 1S -0.05305 -0.06151 -0.11859 0.10636 -0.05198 87 2S -0.04643 -0.06012 -0.11148 0.10348 -0.05396 88 12 C 1S -0.01875 -0.01128 0.00689 -0.00206 -0.00178 89 2S 0.04059 0.02636 -0.00956 0.00664 0.00151 90 2PX -0.08385 -0.07655 0.16733 -0.14292 -0.08430 91 2PY 0.19846 0.13944 -0.00468 -0.00121 -0.06108 92 2PZ 0.12414 0.02475 0.11383 -0.10276 -0.05862 93 3S 0.07966 0.03240 -0.06563 0.00140 0.01409 94 3PX -0.05122 -0.03447 0.08258 -0.05870 -0.04112 95 3PY 0.08015 0.06423 -0.02463 0.00648 -0.03077 96 3PZ 0.05447 0.01566 0.03584 -0.05105 -0.02358 97 4XX -0.00294 -0.00628 0.00588 -0.00631 -0.00833 98 4YY 0.00641 0.00440 0.00261 -0.00033 -0.00195 99 4ZZ -0.00881 -0.00108 -0.00715 0.00654 0.00992 100 4XY -0.00007 0.00016 -0.00960 0.00887 0.00010 101 4XZ -0.00390 -0.00251 0.00326 -0.00188 -0.00152 102 4YZ -0.00093 0.00023 -0.00929 0.00753 0.00009 103 13 H 1S -0.05301 -0.06151 0.11861 -0.10639 -0.05198 104 2S -0.04639 -0.06012 0.11150 -0.10351 -0.05395 105 14 H 1S -0.09377 -0.02346 -0.10135 0.08845 0.06536 106 2S -0.09648 -0.01927 -0.09994 0.08319 0.06319 107 15 C 1S 0.01611 -0.02995 0.00000 0.00000 0.02288 108 2S -0.04093 0.07406 0.00001 -0.00001 -0.05582 109 2PX -0.07060 0.12801 0.00001 -0.00001 -0.03509 110 2PY 0.00000 -0.00001 -0.07712 -0.13501 0.00000 111 2PZ -0.05923 0.10335 -0.00001 0.00002 0.20385 112 3S -0.04024 0.07740 0.00001 -0.00001 -0.07808 113 3PX -0.02305 0.05228 0.00001 0.00000 -0.03715 114 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 115 3PZ -0.02010 0.02758 0.00000 0.00001 0.05910 116 4XX -0.00215 0.00364 0.00000 0.00000 -0.01381 117 4YY 0.00707 -0.01381 0.00000 0.00000 0.00258 118 4ZZ -0.00453 0.00872 0.00000 0.00000 0.01489 119 4XY 0.00000 0.00000 -0.00318 -0.01642 0.00000 120 4XZ 0.00715 -0.01400 0.00000 0.00000 -0.01269 121 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 122 16 C 1S -0.00535 0.01142 -0.01223 -0.01540 -0.00448 123 2S 0.01188 -0.02437 0.02567 0.03480 0.01597 124 2PX 0.06321 -0.11947 -0.09584 -0.08546 -0.14539 125 2PY 0.11730 -0.23046 -0.00452 0.02355 0.18100 126 2PZ 0.02585 -0.04968 -0.04151 0.07333 -0.07954 127 3S 0.02483 -0.04559 0.05275 0.07154 0.00433 128 3PX 0.03415 -0.05475 -0.06073 -0.00089 -0.08095 129 3PY 0.02756 -0.05934 0.01998 0.06543 0.05891 130 3PZ 0.00510 -0.02494 -0.02720 0.00321 -0.06470 131 4XX -0.00330 0.00954 0.00703 0.01075 0.00084 132 4YY 0.00438 -0.00880 -0.00348 -0.01020 0.00549 133 4ZZ -0.00385 0.00627 -0.00549 -0.00160 -0.01067 134 4XY 0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ 0.00492 -0.00892 -0.00345 -0.00606 0.00358 136 4YZ -0.00192 0.00362 0.00541 -0.00106 -0.00793 137 17 C 1S -0.00535 0.01143 0.01224 0.01539 -0.00448 138 2S 0.01188 -0.02438 -0.02568 -0.03479 0.01598 139 2PX 0.06323 -0.11949 0.09584 0.08543 -0.14539 140 2PY -0.11730 0.23046 -0.00447 0.02350 -0.18100 141 2PZ 0.02584 -0.04966 0.04151 -0.07336 -0.07952 142 3S 0.02482 -0.04560 -0.05276 -0.07153 0.00435 143 3PX 0.03416 -0.05476 0.06073 0.00087 -0.08093 144 3PY -0.02755 0.05934 0.02000 0.06542 -0.05892 145 3PZ 0.00509 -0.02494 0.02720 -0.00323 -0.06469 146 4XX -0.00330 0.00954 -0.00703 -0.01075 0.00084 147 4YY 0.00438 -0.00880 0.00348 0.01020 0.00548 148 4ZZ -0.00385 0.00627 0.00549 0.00160 -0.01066 149 4XY -0.00344 0.00532 0.00403 -0.00058 -0.00014 150 4XZ 0.00492 -0.00892 0.00345 0.00606 0.00358 151 4YZ 0.00192 -0.00362 0.00541 -0.00105 0.00793 152 18 H 1S -0.04900 0.09036 0.00000 0.00001 0.12354 153 2S -0.03185 0.07219 0.00000 0.00001 0.13817 154 19 H 1S -0.04805 0.08530 0.01208 -0.03997 -0.06525 155 2S -0.05595 0.08498 0.00479 -0.03843 -0.07197 156 20 H 1S -0.04804 0.08530 -0.01206 0.03995 -0.06526 157 2S -0.05594 0.08497 -0.00477 0.03841 -0.07198 158 21 H 1S 0.03782 -0.06858 0.00000 -0.00001 -0.09776 159 2S 0.04373 -0.07979 0.00000 -0.00001 -0.09746 160 22 O 1S -0.02073 0.03799 0.01957 0.03006 -0.01776 161 2S 0.04033 -0.07512 -0.03670 -0.06082 0.03511 162 2PX -0.05049 0.09538 -0.08879 0.02276 -0.07143 163 2PY -0.10219 0.19217 0.14285 0.33775 -0.12045 164 2PZ 0.04934 -0.11008 -0.22321 -0.13251 -0.10200 165 3S 0.10028 -0.17951 -0.09449 -0.10694 0.08851 166 3PX -0.03132 0.06237 -0.06561 0.01544 -0.05534 167 3PY -0.06381 0.12124 0.09054 0.22439 -0.07446 168 3PZ 0.02975 -0.06853 -0.14873 -0.09402 -0.06641 169 4XX 0.00132 -0.00310 -0.00290 -0.00206 -0.00656 170 4YY -0.00801 0.01402 0.00757 0.01586 -0.00858 171 4ZZ -0.00360 0.00685 0.00645 0.00015 0.00655 172 4XY -0.00077 0.00114 -0.00274 0.00341 0.00057 173 4XZ 0.00198 -0.00374 -0.00015 -0.00069 -0.00437 174 4YZ 0.00086 -0.00260 -0.01084 -0.01030 -0.00481 175 23 O 1S -0.02073 0.03799 -0.01956 -0.03007 -0.01776 176 2S 0.04033 -0.07512 0.03668 0.06083 0.03509 177 2PX -0.05049 0.09536 0.08882 -0.02278 -0.07137 178 2PY 0.10219 -0.19214 0.14278 0.33777 0.12035 179 2PZ 0.04937 -0.11014 0.22321 0.13254 -0.10193 180 3S 0.10028 -0.17951 0.09446 0.10697 0.08849 181 3PX -0.03131 0.06236 0.06563 -0.01546 -0.05530 182 3PY 0.06381 -0.12123 0.09049 0.22440 0.07439 183 3PZ 0.02978 -0.06857 0.14873 0.09404 -0.06636 184 4XX 0.00132 -0.00310 0.00290 0.00206 -0.00656 185 4YY -0.00801 0.01402 -0.00757 -0.01586 -0.00857 186 4ZZ -0.00360 0.00685 -0.00646 -0.00015 0.00655 187 4XY 0.00077 -0.00114 -0.00274 0.00341 -0.00057 188 4XZ 0.00198 -0.00374 0.00015 0.00069 -0.00437 189 4YZ -0.00086 0.00260 -0.01084 -0.01030 0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00562 0.00160 0.00440 -0.00855 0.00570 2 2S -0.01406 -0.01628 -0.01509 0.00723 -0.01367 3 2PX -0.00118 -0.05411 -0.01187 0.26887 -0.18940 4 2PY 0.00336 0.01731 -0.21747 -0.00212 0.02688 5 2PZ -0.05892 0.19800 -0.01172 0.08589 -0.03639 6 3S -0.01899 0.08278 -0.00605 0.06365 0.02570 7 3PX -0.01689 -0.00127 -0.00419 0.17110 -0.12811 8 3PY 0.00368 0.04635 -0.07766 -0.00613 0.05783 9 3PZ -0.01862 0.02451 -0.01530 0.04376 -0.05455 10 4XX 0.00034 0.00214 0.00235 0.00031 -0.00260 11 4YY 0.00066 -0.00100 -0.00965 0.00104 -0.00290 12 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00803 13 4XY -0.00032 0.00446 0.00060 0.00713 0.01347 14 4XZ 0.00394 -0.00629 -0.00529 -0.00253 0.00678 15 4YZ 0.00522 -0.01617 -0.00470 0.00518 0.00061 16 2 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00570 17 2S 0.01407 0.01627 -0.01510 0.00723 0.01367 18 2PX 0.00123 0.05410 -0.01188 0.26888 0.18929 19 2PY 0.00342 0.01740 0.21746 0.00210 0.02685 20 2PZ 0.05892 -0.19800 -0.01164 0.08587 0.03632 21 3S 0.01900 -0.08278 -0.00604 0.06365 -0.02569 22 3PX 0.01692 0.00127 -0.00419 0.17109 0.12802 23 3PY 0.00371 0.04638 0.07764 0.00612 0.05781 24 3PZ 0.01862 -0.02451 -0.01529 0.04375 0.05449 25 4XX -0.00034 -0.00213 0.00235 0.00031 0.00260 26 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 27 4ZZ 0.00205 -0.00376 0.00974 -0.00653 -0.00803 28 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 29 4XZ -0.00394 0.00629 -0.00529 -0.00253 -0.00678 30 4YZ 0.00522 -0.01617 0.00470 -0.00518 0.00061 31 3 C 1S -0.00832 -0.00157 -0.00140 0.01294 0.01335 32 2S 0.02230 -0.00062 0.00835 -0.02453 -0.02677 33 2PX 0.07228 -0.14637 0.06574 0.10773 0.26165 34 2PY -0.02893 0.02818 -0.19003 0.06198 0.08044 35 2PZ -0.07307 0.21878 0.01467 0.07731 0.14972 36 3S 0.00853 0.04621 -0.01566 -0.06978 -0.05651 37 3PX 0.03474 -0.05222 0.02140 0.06686 0.21433 38 3PY -0.00701 -0.02673 -0.05530 0.06265 0.03314 39 3PZ -0.03581 0.08816 0.01111 0.04909 0.11546 40 4XX -0.00404 -0.00652 0.00654 -0.00236 -0.00661 41 4YY -0.00127 0.00334 -0.02105 0.00185 0.00182 42 4ZZ 0.00332 0.00153 0.01063 0.00494 0.00610 43 4XY -0.00194 0.00373 0.00367 -0.00536 -0.00226 44 4XZ -0.00270 0.00275 -0.00449 0.01141 0.00600 45 4YZ 0.00261 -0.00791 0.00111 -0.00085 -0.00136 46 4 C 1S 0.00832 0.00158 -0.00141 0.01294 -0.01335 47 2S -0.02230 0.00062 0.00836 -0.02454 0.02678 48 2PX -0.07224 0.14642 0.06570 0.10773 -0.26160 49 2PY -0.02889 0.02826 0.19003 -0.06199 0.08045 50 2PZ 0.07309 -0.21876 0.01475 0.07732 -0.14973 51 3S -0.00854 -0.04623 -0.01564 -0.06980 0.05647 52 3PX -0.03472 0.05224 0.02138 0.06685 -0.21431 53 3PY -0.00700 -0.02671 0.05530 -0.06266 0.03312 54 3PZ 0.03583 -0.08815 0.01113 0.04910 -0.11544 55 4XX 0.00403 0.00652 0.00653 -0.00236 0.00661 56 4YY 0.00126 -0.00334 -0.02105 0.00185 -0.00182 57 4ZZ -0.00331 -0.00152 0.01063 0.00495 -0.00610 58 4XY -0.00195 0.00372 -0.00367 0.00536 -0.00226 59 4XZ 0.00270 -0.00275 -0.00449 0.01141 -0.00600 60 4YZ 0.00261 -0.00791 -0.00111 0.00085 -0.00136 61 5 H 1S -0.04512 0.12967 0.07675 -0.02526 0.02834 62 2S -0.04293 0.16008 0.08729 -0.02213 0.04490 63 6 H 1S 0.04513 -0.12964 0.07679 -0.02527 -0.02834 64 2S 0.04294 -0.16004 0.08735 -0.02213 -0.04489 65 7 H 1S -0.01497 0.02973 -0.15643 0.02271 0.02019 66 2S -0.01827 0.04242 -0.17273 0.02418 0.04836 67 8 H 1S 0.01494 -0.02979 -0.15642 0.02271 -0.02018 68 2S 0.01823 -0.04249 -0.17272 0.02418 -0.04836 69 9 C 1S -0.00464 0.00715 0.00600 0.00321 0.00759 70 2S 0.00899 -0.01883 -0.01693 -0.00825 -0.01060 71 2PX -0.15286 0.11107 -0.03083 -0.01511 -0.06443 72 2PY 0.00855 -0.01619 0.26997 -0.06317 0.01230 73 2PZ -0.00350 -0.21044 0.02785 -0.04124 -0.04986 74 3S 0.02717 -0.04955 -0.00457 -0.01194 -0.08239 75 3PX -0.08214 0.06689 -0.02646 -0.01009 -0.03325 76 3PY -0.00285 -0.00697 0.13436 -0.04400 0.02245 77 3PZ -0.00700 -0.11142 0.02327 0.00287 -0.01923 78 4XX -0.00659 -0.00250 0.00613 -0.00782 -0.01452 79 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 80 4ZZ 0.00370 0.00669 0.00847 0.00560 0.01197 81 4XY -0.00938 0.00667 0.00336 -0.00079 -0.00420 82 4XZ -0.00403 0.00619 -0.00162 0.00110 0.00056 83 4YZ -0.00064 -0.01335 -0.00239 0.00168 -0.00092 84 10 H 1S 0.02892 0.11873 0.05349 0.01890 0.06559 85 2S 0.02110 0.12423 0.05980 0.04917 0.10791 86 11 H 1S -0.09801 0.02588 0.04332 -0.04240 -0.08357 87 2S -0.09491 0.02510 0.04679 -0.04276 -0.10280 88 12 C 1S 0.00465 -0.00715 0.00600 0.00321 -0.00760 89 2S -0.00900 0.01882 -0.01693 -0.00825 0.01060 90 2PX 0.15284 -0.11110 -0.03085 -0.01512 0.06440 91 2PY 0.00847 -0.01631 -0.26997 0.06316 0.01227 92 2PZ 0.00349 0.21045 0.02773 -0.04125 0.04988 93 3S -0.02717 0.04955 -0.00458 -0.01192 0.08243 94 3PX 0.08213 -0.06691 -0.02646 -0.01012 0.03323 95 3PY -0.00288 -0.00703 -0.13436 0.04400 0.02242 96 3PZ 0.00700 0.11143 0.02321 0.00287 0.01926 97 4XX 0.00659 0.00251 0.00612 -0.00782 0.01451 98 4YY -0.00017 0.00073 -0.01200 0.00201 -0.00377 99 4ZZ -0.00370 -0.00669 0.00848 0.00560 -0.01197 100 4XY -0.00938 0.00667 -0.00336 0.00079 -0.00419 101 4XZ 0.00403 -0.00619 -0.00162 0.00110 -0.00055 102 4YZ -0.00064 -0.01336 0.00241 -0.00168 -0.00092 103 13 H 1S 0.09800 -0.02584 0.04326 -0.04241 0.08356 104 2S 0.09491 -0.02505 0.04672 -0.04275 0.10278 105 14 H 1S -0.02887 -0.11872 0.05360 0.01890 -0.06557 106 2S -0.02104 -0.12422 0.05991 0.04917 -0.10787 107 15 C 1S 0.00000 0.00000 -0.00621 -0.00533 0.00001 108 2S -0.00001 0.00000 0.01557 0.01467 -0.00002 109 2PX -0.00001 -0.00001 -0.00820 -0.05049 -0.00003 110 2PY -0.10184 -0.01916 0.00002 0.00001 -0.03316 111 2PZ 0.00000 -0.00002 -0.06963 -0.11483 -0.00002 112 3S -0.00001 0.00000 0.01865 0.01754 -0.00002 113 3PX -0.00001 0.00000 0.00535 -0.01870 0.00001 114 3PY -0.00615 0.00208 0.00000 0.00000 -0.04267 115 3PZ 0.00000 0.00000 -0.01476 -0.00288 0.00001 116 4XX 0.00000 0.00000 0.00654 0.01594 0.00001 117 4YY 0.00000 0.00000 -0.00247 -0.00582 0.00000 118 4ZZ 0.00000 0.00000 -0.00532 -0.01158 0.00000 119 4XY -0.01949 -0.00619 0.00000 0.00000 0.00524 120 4XZ 0.00000 0.00000 0.00636 0.01628 0.00001 121 4YZ -0.01354 -0.00624 0.00000 0.00000 0.00904 122 16 C 1S -0.02810 -0.00911 -0.00005 -0.00738 -0.00320 123 2S 0.06339 0.02180 -0.00185 0.02130 0.00198 124 2PX 0.06179 0.02465 0.05205 0.06480 0.06586 125 2PY -0.01670 -0.00570 -0.06287 -0.02473 0.00232 126 2PZ 0.04908 0.01980 0.03169 0.02876 0.08587 127 3S 0.09262 0.02124 -0.00418 -0.00227 0.02118 128 3PX 0.07203 0.04391 0.03752 0.05213 0.05108 129 3PY 0.01200 -0.00501 -0.01516 -0.00543 -0.04371 130 3PZ 0.01567 -0.01211 0.02392 0.01898 0.05128 131 4XX -0.00885 -0.00255 -0.00148 -0.01078 0.00786 132 4YY -0.00599 -0.00210 -0.00265 0.00081 -0.00127 133 4ZZ 0.01153 0.00354 0.00436 0.00764 -0.00485 134 4XY -0.01009 -0.00336 0.00113 -0.00056 -0.00410 135 4XZ -0.00530 -0.00188 -0.00245 -0.00767 0.00825 136 4YZ 0.00130 0.00022 0.00304 0.00174 -0.00643 137 17 C 1S 0.02810 0.00911 -0.00006 -0.00738 0.00322 138 2S -0.06339 -0.02181 -0.00183 0.02131 -0.00201 139 2PX -0.06180 -0.02462 0.05207 0.06481 -0.06602 140 2PY -0.01674 -0.00568 0.06287 0.02473 0.00227 141 2PZ -0.04907 -0.01978 0.03170 0.02876 -0.08600 142 3S -0.09263 -0.02124 -0.00415 -0.00226 -0.02126 143 3PX -0.07203 -0.04389 0.03755 0.05214 -0.05120 144 3PY 0.01199 -0.00501 0.01516 0.00543 -0.04376 145 3PZ -0.01567 0.01212 0.02391 0.01897 -0.05137 146 4XX 0.00885 0.00255 -0.00148 -0.01078 -0.00787 147 4YY 0.00599 0.00210 -0.00266 0.00081 0.00127 148 4ZZ -0.01154 -0.00354 0.00436 0.00764 0.00486 149 4XY -0.01009 -0.00336 -0.00113 0.00056 -0.00409 150 4XZ 0.00530 0.00188 -0.00245 -0.00767 -0.00825 151 4YZ 0.00131 0.00022 -0.00304 -0.00174 -0.00642 152 18 H 1S 0.00000 -0.00001 -0.04453 -0.09021 -0.00003 153 2S 0.00001 -0.00001 -0.05240 -0.13788 -0.00003 154 19 H 1S 0.03694 0.00891 0.02567 0.03207 -0.05695 155 2S 0.01607 -0.01066 0.03066 0.04244 -0.09861 156 20 H 1S -0.03695 -0.00891 0.02569 0.03207 0.05697 157 2S -0.01609 0.01067 0.03066 0.04244 0.09867 158 21 H 1S 0.00000 0.00001 0.04781 0.11329 0.00004 159 2S 0.00000 0.00002 0.05323 0.13724 0.00008 160 22 O 1S 0.01644 0.00227 0.00291 -0.00339 0.00913 161 2S -0.03497 -0.00674 -0.00601 0.00398 -0.02172 162 2PX 0.15356 0.06809 0.05096 0.14020 -0.09552 163 2PY 0.22687 0.06410 0.03333 0.02712 -0.02451 164 2PZ 0.26607 0.10492 0.05279 0.18923 -0.11213 165 3S -0.05339 0.00878 -0.01071 0.03364 -0.05326 166 3PX 0.11544 0.05278 0.03704 0.10661 -0.06920 167 3PY 0.15540 0.04740 0.02442 0.03023 -0.02288 168 3PZ 0.18570 0.07164 0.03388 0.12846 -0.09015 169 4XX 0.00406 0.00093 0.00257 0.00356 0.00381 170 4YY 0.01146 0.00268 0.00178 0.00220 -0.00203 171 4ZZ -0.00766 -0.00328 -0.00290 -0.00935 -0.00004 172 4XY 0.00718 0.00338 0.00106 0.00469 -0.00351 173 4XZ -0.00203 -0.00108 0.00090 -0.00013 0.00308 174 4YZ 0.00738 0.00313 0.00243 0.00626 -0.00414 175 23 O 1S -0.01645 -0.00227 0.00292 -0.00340 -0.00913 176 2S 0.03498 0.00674 -0.00601 0.00398 0.02173 177 2PX -0.15356 -0.06807 0.05101 0.14022 0.09564 178 2PY 0.22693 0.06411 -0.03338 -0.02715 -0.02451 179 2PZ -0.26604 -0.10487 0.05288 0.18926 0.11229 180 3S 0.05342 -0.00877 -0.01072 0.03365 0.05328 181 3PX -0.11544 -0.05276 0.03707 0.10662 0.06931 182 3PY 0.15544 0.04741 -0.02446 -0.03025 -0.02288 183 3PZ -0.18568 -0.07162 0.03394 0.12848 0.09028 184 4XX -0.00406 -0.00093 0.00258 0.00356 -0.00381 185 4YY -0.01147 -0.00268 0.00179 0.00221 0.00203 186 4ZZ 0.00766 0.00328 -0.00291 -0.00935 0.00003 187 4XY 0.00718 0.00338 -0.00107 -0.00469 -0.00351 188 4XZ 0.00203 0.00108 0.00090 -0.00013 -0.00308 189 4YZ 0.00738 0.00312 -0.00243 -0.00626 -0.00414 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02046 2 2S 0.00139 0.01119 -0.00501 0.05013 0.04530 3 2PX -0.15085 -0.16801 -0.23526 -0.01651 0.20720 4 2PY 0.02630 0.03585 0.00130 -0.02030 0.01415 5 2PZ -0.07712 -0.06511 -0.11314 0.04494 0.08051 6 3S -0.00289 0.03432 -0.02700 0.19013 0.19063 7 3PX -0.13432 -0.22125 -0.30291 -0.07395 0.33354 8 3PY 0.02419 0.01852 0.05340 -0.04061 -0.07080 9 3PZ -0.07254 -0.08799 -0.15223 0.11421 0.19137 10 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00384 11 4YY 0.00005 0.00489 0.00188 0.00452 -0.00761 12 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00878 13 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 14 4XZ -0.00250 -0.01013 -0.00094 0.00252 0.00479 15 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00500 16 2 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02040 17 2S 0.00138 0.01118 0.00502 0.05014 -0.04521 18 2PX -0.15100 -0.16807 0.23522 -0.01644 -0.20738 19 2PY -0.02631 -0.03585 0.00128 0.02030 0.01421 20 2PZ -0.07714 -0.06513 0.11311 0.04496 -0.08038 21 3S -0.00286 0.03432 0.02702 0.19017 -0.18991 22 3PX -0.13442 -0.22131 0.30285 -0.07385 -0.33381 23 3PY -0.02422 -0.01851 0.05339 0.04064 -0.07059 24 3PZ -0.07259 -0.08803 0.15218 0.11426 -0.19112 25 4XX 0.00036 0.00748 0.00040 -0.00270 0.00383 26 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 27 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00879 28 4XY 0.00616 0.01705 0.01283 0.00414 -0.00698 29 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 30 4YZ 0.00166 0.00152 0.00534 -0.00837 -0.00502 31 3 C 1S -0.00528 0.02783 0.01041 -0.02659 0.00913 32 2S 0.01907 -0.04871 -0.04253 0.04839 -0.02013 33 2PX 0.04873 0.29132 0.02498 0.03290 0.17704 34 2PY 0.00437 0.09084 0.01669 0.08388 0.07818 35 2PZ 0.01293 0.17751 -0.00082 0.01119 0.12588 36 3S -0.02432 -0.21199 0.03627 0.33487 -0.05954 37 3PX 0.02164 0.37343 0.04551 0.01896 0.16848 38 3PY 0.02781 0.10330 0.00027 0.14690 0.16221 39 3PZ 0.03408 0.21151 -0.02556 0.06728 0.27883 40 4XX -0.00180 0.00834 0.00240 -0.00052 0.01076 41 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 42 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 43 4XY -0.00074 0.00666 -0.00009 0.00460 0.00762 44 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01015 45 4YZ -0.00187 0.00214 0.00100 0.00181 0.00537 46 4 C 1S -0.00526 0.02783 -0.01040 -0.02659 -0.00915 47 2S 0.01905 -0.04872 0.04251 0.04839 0.02015 48 2PX 0.04891 0.29132 -0.02490 0.03293 -0.17705 49 2PY -0.00443 -0.09086 0.01666 -0.08390 0.07805 50 2PZ 0.01305 0.17753 0.00087 0.01121 -0.12581 51 3S -0.02437 -0.21196 -0.03636 0.33491 0.05983 52 3PX 0.02179 0.37343 -0.04540 0.01898 -0.16827 53 3PY -0.02783 -0.10331 0.00023 -0.14692 0.16175 54 3PZ 0.03418 0.21156 0.02562 0.06733 -0.27866 55 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01078 56 4YY 0.00211 0.00243 0.00417 -0.00944 0.00295 57 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00555 58 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 59 4XZ -0.01064 -0.00181 -0.02051 -0.00521 0.01015 60 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00535 61 5 H 1S -0.00754 -0.01416 0.01209 -0.03186 -0.00851 62 2S 0.00219 -0.06326 0.04536 -0.35474 -0.11157 63 6 H 1S -0.00752 -0.01415 -0.01209 -0.03186 0.00845 64 2S 0.00223 -0.06323 -0.04537 -0.35477 0.11054 65 7 H 1S 0.01004 0.01405 -0.01525 -0.03105 -0.01496 66 2S 0.00748 0.06146 -0.01898 -0.43939 -0.14737 67 8 H 1S 0.01005 0.01404 0.01526 -0.03106 0.01494 68 2S 0.00752 0.06145 0.01900 -0.43944 0.14673 69 9 C 1S -0.01253 -0.00844 0.01422 -0.05479 -0.02465 70 2S 0.02811 0.02008 -0.02700 0.07344 0.02675 71 2PX -0.04459 -0.00879 0.03097 0.02565 -0.01218 72 2PY 0.00137 -0.02694 -0.02455 0.06469 0.06934 73 2PZ 0.02163 0.03617 -0.04195 -0.12766 -0.00598 74 3S 0.08935 0.04315 -0.14077 0.81086 0.42608 75 3PX -0.00908 -0.01203 0.00958 0.07733 0.03807 76 3PY 0.02199 -0.01269 -0.05870 0.21433 0.15320 77 3PZ 0.02240 0.05437 -0.04667 -0.32518 -0.01142 78 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01584 79 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 80 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 81 4XY -0.00045 0.00090 0.00141 -0.00219 0.00004 82 4XZ -0.00228 0.00405 0.00232 -0.00375 0.00004 83 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00334 84 10 H 1S 0.00766 0.02715 0.00749 -0.03821 0.02881 85 2S -0.00168 0.12744 0.03828 -0.80721 -0.15980 86 11 H 1S -0.02466 -0.05664 0.00837 -0.01520 -0.06039 87 2S -0.07222 -0.17613 0.08798 -0.38033 -0.35197 88 12 C 1S -0.01252 -0.00843 -0.01423 -0.05479 0.02472 89 2S 0.02809 0.02007 0.02700 0.07344 -0.02684 90 2PX -0.04463 -0.00880 -0.03098 0.02567 0.01181 91 2PY -0.00139 0.02692 -0.02455 -0.06472 0.06940 92 2PZ 0.02159 0.03615 0.04196 -0.12765 0.00590 93 3S 0.08929 0.04308 0.14078 0.81085 -0.42735 94 3PX -0.00911 -0.01207 -0.00957 0.07746 -0.03916 95 3PY -0.02201 0.01263 -0.05869 -0.21442 0.15365 96 3PZ 0.02239 0.05435 0.04670 -0.32515 0.01116 97 4XX -0.00536 -0.01872 -0.00159 -0.00644 0.01587 98 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 99 4ZZ 0.00249 0.01172 -0.00114 -0.00734 -0.00782 100 4XY 0.00045 -0.00090 0.00141 0.00219 0.00003 101 4XZ -0.00228 0.00405 -0.00232 -0.00375 -0.00001 102 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00332 103 13 H 1S -0.02471 -0.05664 -0.00838 -0.01521 0.06055 104 2S -0.07229 -0.17612 -0.08804 -0.38036 0.35407 105 14 H 1S 0.00770 0.02715 -0.00748 -0.03821 -0.02888 106 2S -0.00161 0.12740 -0.03823 -0.80725 0.15972 107 15 C 1S 0.01259 -0.00371 0.00000 -0.02420 -0.00002 108 2S -0.03916 0.00991 0.00000 0.04995 0.00003 109 2PX -0.06703 -0.00601 0.00000 0.00156 -0.00007 110 2PY 0.00001 -0.00001 0.11145 -0.00002 0.23887 111 2PZ -0.05253 -0.01233 0.00000 0.01880 0.00005 112 3S -0.04481 0.01626 0.00001 0.26741 0.00030 113 3PX 0.03407 -0.01236 0.00001 -0.04383 -0.00021 114 3PY 0.00001 -0.00002 0.17670 -0.00006 0.61364 115 3PZ 0.02466 0.02001 0.00001 0.07384 0.00012 116 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00645 0.00085 0.00000 -0.00201 -0.00001 118 4ZZ -0.00609 -0.00135 0.00000 -0.00245 0.00000 119 4XY 0.00000 0.00000 -0.01134 0.00000 -0.01855 120 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 121 4YZ 0.00000 0.00000 -0.00442 0.00000 0.00613 122 16 C 1S 0.01540 -0.01253 0.04275 -0.03552 0.05563 123 2S -0.03325 0.03733 -0.09866 0.06354 -0.11714 124 2PX -0.21258 0.14639 -0.24255 0.04333 -0.03566 125 2PY 0.06649 -0.02704 0.07026 -0.09703 0.10481 126 2PZ -0.19738 0.09824 -0.23161 -0.07922 -0.06552 127 3S -0.09782 0.00909 -0.17566 0.51320 -0.46465 128 3PX -0.16605 0.16573 -0.37681 0.06516 -0.12642 129 3PY 0.06748 -0.00714 0.21105 -0.23043 0.23590 130 3PZ -0.13177 0.10724 -0.15614 -0.15869 0.12264 131 4XX -0.01089 -0.00742 0.00214 -0.00634 0.01314 132 4YY -0.00048 0.00140 0.00199 0.00073 -0.00059 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01300 0.01124 0.00282 -0.00084 135 4XZ 0.00000 -0.01007 -0.00279 0.00198 -0.00469 136 4YZ -0.01078 0.01229 0.01049 -0.00173 -0.00009 137 17 C 1S 0.01540 -0.01252 -0.04276 -0.03551 -0.05559 138 2S -0.03326 0.03731 0.09868 0.06351 0.11704 139 2PX -0.21254 0.14632 0.24261 0.04329 0.03581 140 2PY -0.06648 0.02701 0.07026 0.09702 0.10482 141 2PZ -0.19731 0.09817 0.23162 -0.07924 0.06524 142 3S -0.09782 0.00905 0.17568 0.51310 0.46444 143 3PX -0.16601 0.16562 0.37688 0.06510 0.12705 144 3PY -0.06745 0.00707 0.21104 0.23034 0.23574 145 3PZ -0.13174 0.10720 0.15615 -0.15865 -0.12324 146 4XX -0.01089 -0.00742 -0.00214 -0.00634 -0.01312 147 4YY -0.00048 0.00140 -0.00199 0.00073 0.00057 148 4ZZ 0.01340 -0.00072 -0.00930 -0.00030 -0.00214 149 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00086 150 4XZ 0.00000 -0.01008 0.00279 0.00198 0.00467 151 4YZ 0.01078 -0.01229 0.01049 0.00173 -0.00006 152 18 H 1S -0.06859 0.00370 0.00000 -0.01650 0.00002 153 2S -0.08051 0.00138 0.00000 -0.25697 -0.00026 154 19 H 1S 0.02333 0.03618 0.06704 -0.00914 0.03287 155 2S 0.06034 0.08350 0.30328 -0.61207 0.55348 156 20 H 1S 0.02329 0.03620 -0.06705 -0.00914 -0.03295 157 2S 0.06028 0.08359 -0.30330 -0.61188 -0.55417 158 21 H 1S 0.10157 -0.00931 0.00000 -0.00453 0.00001 159 2S 0.20300 -0.04208 0.00000 -0.11441 -0.00024 160 22 O 1S -0.00443 -0.00330 -0.01725 0.00686 -0.04753 161 2S 0.00537 0.00137 0.03497 -0.00027 0.08547 162 2PX 0.15722 -0.03348 0.06697 -0.00119 -0.01744 163 2PY -0.01653 0.00730 0.04077 -0.00029 0.07660 164 2PZ 0.22771 -0.08492 0.07226 0.02207 0.01636 165 3S 0.01802 0.05574 0.11886 -0.09215 0.47794 166 3PX 0.13751 -0.02801 0.04514 -0.01875 -0.09578 167 3PY -0.02175 0.02279 0.03196 0.02889 0.13538 168 3PZ 0.18736 -0.09191 0.10363 0.03329 0.01792 169 4XX -0.00402 0.00161 -0.01856 0.00836 -0.02609 170 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00080 171 4ZZ -0.00013 -0.00502 0.00519 0.00616 -0.01172 172 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00240 173 4XZ 0.00123 0.00053 0.00291 -0.00252 0.00577 174 4YZ 0.00379 0.00122 0.00134 0.00270 -0.00049 175 23 O 1S -0.00442 -0.00331 0.01725 0.00685 0.04745 176 2S 0.00535 0.00138 -0.03496 -0.00025 -0.08533 177 2PX 0.15715 -0.03346 -0.06697 -0.00118 0.01772 178 2PY 0.01651 -0.00730 0.04077 0.00027 0.07649 179 2PZ 0.22762 -0.08490 -0.07227 0.02208 -0.01650 180 3S 0.01800 0.05576 -0.11883 -0.09205 -0.47702 181 3PX 0.13747 -0.02800 -0.04512 -0.01875 0.09624 182 3PY 0.02174 -0.02278 0.03196 -0.02892 0.13510 183 3PZ 0.18728 -0.09188 -0.10365 0.03330 -0.01819 184 4XX -0.00401 0.00161 0.01856 0.00835 0.02607 185 4YY -0.00254 -0.00198 0.00010 0.00586 0.00079 186 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01170 187 4XY -0.00710 -0.00057 0.00178 0.00427 -0.00240 188 4XZ 0.00123 0.00053 -0.00292 -0.00252 -0.00578 189 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11966 0.13058 0.13383 0.14567 1 1 C 1S -0.01381 0.03206 0.02476 -0.00694 -0.00056 2 2S 0.02298 -0.05364 -0.02325 0.00430 -0.01581 3 2PX -0.05364 0.07400 0.01660 0.10050 -0.15144 4 2PY -0.00400 0.07118 0.06044 -0.03906 -0.03837 5 2PZ 0.02434 -0.10530 -0.09649 0.08503 -0.01519 6 3S 0.16793 -0.61253 -0.45496 0.15534 0.26844 7 3PX -0.08552 0.08294 0.08799 0.10826 -0.25754 8 3PY -0.04174 0.22513 0.11317 0.09502 0.04998 9 3PZ 0.04886 -0.22025 -0.18104 0.22138 -0.04471 10 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 11 4YY 0.00299 -0.00255 0.00086 0.00496 0.00778 12 4ZZ -0.00340 0.00061 0.00590 -0.00180 -0.00591 13 4XY -0.00454 0.00162 0.00314 -0.00428 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00437 -0.00349 15 4YZ 0.00343 -0.00884 -0.01198 -0.00337 0.00295 16 2 C 1S -0.01385 0.03206 0.02476 0.00697 0.00054 17 2S 0.02307 -0.05366 -0.02325 -0.00432 0.01582 18 2PX -0.05320 0.07392 0.01665 -0.10045 0.15144 19 2PY 0.00395 -0.07116 -0.06041 -0.03912 -0.03834 20 2PZ 0.02451 -0.10533 -0.09646 -0.08514 0.01520 21 3S 0.16832 -0.61261 -0.45491 -0.15598 -0.26812 22 3PX -0.08480 0.08279 0.08804 -0.10813 0.25752 23 3PY 0.04188 -0.22516 -0.11325 0.09483 0.05013 24 3PZ 0.04923 -0.22030 -0.18097 -0.22156 0.04475 25 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 26 4YY 0.00297 -0.00255 0.00086 -0.00496 -0.00778 27 4ZZ -0.00338 0.00061 0.00590 0.00181 0.00591 28 4XY 0.00456 -0.00162 -0.00314 -0.00428 0.00404 29 4XZ -0.00050 -0.00226 -0.00385 -0.00438 0.00349 30 4YZ -0.00341 0.00883 0.01199 -0.00336 0.00295 31 3 C 1S 0.00072 0.01271 0.02933 0.03312 0.00927 32 2S -0.00703 -0.02570 -0.04275 -0.04902 -0.01064 33 2PX -0.00296 0.05742 0.02772 0.10624 -0.09215 34 2PY 0.03225 -0.05324 -0.09081 -0.11859 -0.12976 35 2PZ 0.02925 0.00673 0.00139 0.06317 -0.06818 36 3S 0.03734 -0.13507 -0.42086 -0.60993 -0.21415 37 3PX 0.10399 0.09751 0.04130 0.20844 -0.16327 38 3PY 0.12176 -0.17196 -0.28517 -0.36181 -0.41651 39 3PZ 0.08945 0.14264 0.09927 -0.05626 -0.06585 40 4XX -0.00617 -0.00253 -0.00028 0.01177 -0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 0.00370 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 0.00137 43 4XY 0.00610 0.00278 0.00005 0.00301 -0.01106 44 4XZ 0.00074 0.00457 0.00074 0.00075 0.00220 45 4YZ 0.00885 -0.00204 -0.00200 -0.00261 -0.00308 46 4 C 1S 0.00074 0.01271 0.02935 -0.03311 -0.00924 47 2S -0.00708 -0.02570 -0.04278 0.04901 0.01059 48 2PX -0.00259 0.05736 0.02777 -0.10621 0.09216 49 2PY -0.03247 0.05328 0.09088 -0.11850 -0.12975 50 2PZ 0.02952 0.00669 0.00143 -0.06319 0.06819 51 3S 0.03739 -0.13507 -0.42119 0.60971 0.21383 52 3PX 0.10433 0.09746 0.04141 -0.20848 0.16335 53 3PY -0.12218 0.17206 0.28541 -0.36156 -0.41637 54 3PZ 0.09006 0.14249 0.09919 0.05635 0.06580 55 4XX -0.00615 -0.00254 -0.00028 -0.01177 0.00480 56 4YY 0.00152 0.00837 0.01058 0.00098 -0.00370 57 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 58 4XY -0.00612 -0.00277 -0.00005 0.00301 -0.01106 59 4XZ 0.00072 0.00458 0.00074 -0.00075 -0.00220 60 4YZ -0.00886 0.00204 0.00200 -0.00260 -0.00308 61 5 H 1S -0.01647 0.02478 0.05260 -0.01453 0.00738 62 2S -0.24861 0.75342 0.57829 -0.20801 -0.19670 63 6 H 1S -0.01648 0.02478 0.05259 0.01458 -0.00740 64 2S -0.24876 0.75342 0.57824 0.20873 0.19642 65 7 H 1S 0.00519 0.02757 0.03574 -0.00925 0.03400 66 2S -0.10562 0.34548 0.59649 0.69757 0.59372 67 8 H 1S 0.00514 0.02757 0.03574 0.00928 -0.03401 68 2S -0.10613 0.34560 0.59691 -0.69713 -0.59343 69 9 C 1S 0.03722 -0.00446 -0.00015 0.05303 -0.02588 70 2S -0.04925 -0.01087 -0.00890 -0.03704 0.04200 71 2PX -0.17727 -0.00091 -0.01685 -0.01339 -0.01045 72 2PY -0.03675 0.02101 0.01264 -0.02198 -0.05924 73 2PZ -0.04586 -0.09444 -0.03337 0.12571 -0.01923 74 3S -0.60914 0.20238 0.10653 -1.06606 0.28399 75 3PX -0.50186 -0.04404 -0.02175 -0.03287 0.03844 76 3PY -0.19734 0.09721 0.09889 0.15703 -0.09418 77 3PZ -0.14708 -0.25358 -0.09449 0.36934 -0.11266 78 4XX 0.01386 -0.00188 -0.00191 -0.00088 0.00496 79 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 80 4ZZ -0.00323 0.00172 0.00366 0.00710 -0.00089 81 4XY 0.01043 0.00389 0.00526 0.00117 -0.00027 82 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 83 4YZ 0.00675 0.00113 -0.00426 0.00405 -0.00401 84 10 H 1S -0.03530 -0.01133 0.00884 0.01977 -0.00601 85 2S -0.07421 -0.38643 -0.13330 0.74417 -0.17962 86 11 H 1S 0.07128 0.00057 -0.00345 -0.00931 0.01438 87 2S 1.01726 0.05253 0.03057 0.22157 -0.01419 88 12 C 1S 0.03716 -0.00443 -0.00010 -0.05304 0.02588 89 2S -0.04919 -0.01090 -0.00893 0.03703 -0.04198 90 2PX -0.17728 -0.00088 -0.01683 0.01347 0.01032 91 2PY 0.03653 -0.02100 -0.01263 -0.02202 -0.05921 92 2PZ -0.04593 -0.09439 -0.03325 -0.12575 0.01916 93 3S -0.60814 0.20181 0.10568 1.06641 -0.28403 94 3PX -0.50172 -0.04393 -0.02168 0.03302 -0.03874 95 3PY 0.19681 -0.09723 -0.09900 0.15683 -0.09420 96 3PZ -0.14738 -0.25346 -0.09417 -0.36945 0.11243 97 4XX 0.01383 -0.00187 -0.00191 0.00087 -0.00496 98 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 99 4ZZ -0.00321 0.00172 0.00367 -0.00710 0.00089 100 4XY -0.01042 -0.00389 -0.00526 0.00117 -0.00028 101 4XZ 0.00729 -0.00488 -0.00346 -0.00108 0.00277 102 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00401 103 13 H 1S 0.07115 0.00060 -0.00345 0.00929 -0.01435 104 2S 1.01641 0.05272 0.03069 -0.22183 0.01472 105 14 H 1S -0.03524 -0.01134 0.00885 -0.01975 0.00598 106 2S -0.07472 -0.38610 -0.13266 -0.74439 0.17918 107 15 C 1S -0.00316 0.05427 -0.10123 -0.00003 0.00000 108 2S 0.00895 -0.08097 0.16327 0.00005 -0.00001 109 2PX -0.02711 0.21287 -0.19171 -0.00005 0.00000 110 2PY -0.00028 0.00008 -0.00002 0.06785 0.30592 111 2PZ 0.00866 -0.11618 0.03260 0.00000 0.00007 112 3S 0.06196 -0.97831 1.52619 0.00042 0.00000 113 3PX -0.06519 0.63869 -0.48911 -0.00012 0.00000 114 3PY -0.00072 0.00021 -0.00003 0.13626 0.81915 115 3PZ 0.00312 -0.33945 0.10246 -0.00001 0.00020 116 4XX 0.00534 0.00213 -0.00665 0.00000 0.00000 117 4YY -0.00963 -0.00042 -0.00381 0.00000 0.00000 118 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 119 4XY 0.00002 -0.00001 0.00000 -0.00363 -0.01786 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.00000 -0.00546 0.01540 122 16 C 1S 0.01696 -0.01315 -0.02090 -0.03534 -0.01290 123 2S -0.05176 -0.00332 0.05863 0.04742 0.00550 124 2PX 0.07323 0.07870 -0.02214 -0.07283 0.23350 125 2PY -0.01151 -0.06188 -0.03946 -0.01373 0.04606 126 2PZ -0.13399 -0.06384 -0.05424 -0.17415 0.03265 127 3S -0.07474 0.37131 0.28503 0.59102 0.34556 128 3PX 0.28649 0.09069 0.03604 0.03202 0.45461 129 3PY 0.05767 -0.19980 -0.14681 -0.06461 0.27756 130 3PZ -0.28796 -0.13998 -0.10137 -0.54849 -0.03744 131 4XX 0.00934 0.00469 -0.00385 -0.00530 -0.00113 132 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 133 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 134 4XY 0.01160 0.00848 0.00101 0.00189 -0.01042 135 4XZ -0.01183 -0.00135 0.00165 0.00686 -0.00627 136 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00110 137 17 C 1S 0.01708 -0.01318 -0.02093 0.03533 0.01290 138 2S -0.05202 -0.00326 0.05867 -0.04739 -0.00549 139 2PX 0.07316 0.07866 -0.02219 0.07286 -0.23363 140 2PY 0.01129 0.06195 0.03948 -0.01372 0.04604 141 2PZ -0.13413 -0.06385 -0.05435 0.17411 -0.03249 142 3S -0.07576 0.37165 0.28547 -0.59089 -0.34558 143 3PX 0.28617 0.09067 0.03607 -0.03192 -0.45494 144 3PY -0.05815 0.19996 0.14689 -0.06459 0.27755 145 3PZ -0.28767 -0.14013 -0.10176 0.54838 0.03784 146 4XX 0.00937 0.00468 -0.00385 0.00530 0.00112 147 4YY -0.01160 -0.00397 0.00449 0.00683 0.00836 148 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 0.00141 149 4XY -0.01160 -0.00848 -0.00101 0.00189 -0.01041 150 4XZ -0.01184 -0.00135 0.00166 -0.00687 0.00628 151 4YZ 0.01586 0.00297 0.00351 0.00923 0.00108 152 18 H 1S 0.02152 0.03789 -0.05358 -0.00001 -0.00002 153 2S -0.02151 1.01243 -0.97481 -0.00021 -0.00020 154 19 H 1S -0.03781 -0.02221 -0.01707 -0.00601 0.02945 155 2S -0.34418 -0.46910 -0.37482 -0.74656 -0.07237 156 20 H 1S -0.03773 -0.02223 -0.01707 0.00599 -0.02939 157 2S -0.34294 -0.46948 -0.37538 0.74628 0.07291 158 21 H 1S 0.01688 0.04023 -0.03994 -0.00001 0.00000 159 2S -0.05526 0.79019 -1.13744 -0.00034 0.00011 160 22 O 1S -0.03288 0.00748 0.00926 -0.00800 -0.05793 161 2S 0.05648 -0.01013 0.00261 0.00242 0.07429 162 2PX 0.12578 0.01539 0.02868 -0.00988 -0.13120 163 2PY 0.04953 -0.00425 -0.01262 -0.00670 0.06191 164 2PZ -0.06872 -0.01380 0.01907 0.07477 -0.03523 165 3S 0.38765 -0.12527 -0.13514 0.15741 0.76420 166 3PX 0.19672 -0.02368 0.07923 0.00789 -0.18160 167 3PY 0.11218 -0.04959 -0.01412 0.04136 0.18697 168 3PZ -0.12238 0.03474 0.01689 0.09062 -0.05695 169 4XX -0.01108 -0.00458 0.01304 -0.00730 -0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01414 171 4ZZ -0.00698 0.00600 0.00611 0.00119 -0.02700 172 4XY 0.00013 -0.00287 -0.00520 0.00271 -0.00141 173 4XZ -0.00289 0.00842 -0.00776 -0.00385 0.00705 174 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 175 23 O 1S -0.03298 0.00751 0.00926 0.00800 0.05796 176 2S 0.05667 -0.01019 0.00260 -0.00240 -0.07433 177 2PX 0.12573 0.01542 0.02868 0.00992 0.13109 178 2PY -0.04970 0.00430 0.01262 -0.00670 0.06194 179 2PZ -0.06869 -0.01379 0.01912 -0.07478 0.03530 180 3S 0.38873 -0.12558 -0.13506 -0.15742 -0.76455 181 3PX 0.19647 -0.02361 0.07925 -0.00780 0.18139 182 3PY -0.11247 0.04968 0.01409 0.04137 0.18705 183 3PZ -0.12235 0.03478 0.01696 -0.09063 0.05707 184 4XX -0.01114 -0.00456 0.01304 0.00731 0.02296 185 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 186 4ZZ -0.00701 0.00601 0.00611 -0.00119 0.02700 187 4XY -0.00013 0.00287 0.00520 0.00271 -0.00142 188 4XZ -0.00287 0.00842 -0.00777 0.00385 -0.00705 189 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01639 0.04662 -0.02167 0.03046 0.01228 2 2S 0.01241 -0.06368 0.03372 -0.05120 0.02413 3 2PX -0.00400 0.02737 0.01575 -0.00051 0.03377 4 2PY -0.03525 0.05575 -0.03174 0.05934 0.03636 5 2PZ 0.00915 -0.08516 0.00805 -0.01688 -0.08868 6 3S 0.32952 -0.90835 0.32228 -0.52060 -0.33657 7 3PX -0.03699 0.13774 0.00768 -0.02148 0.08918 8 3PY -0.18548 0.00758 -0.13113 0.27126 0.13032 9 3PZ 0.03153 -0.32738 -0.01862 -0.02351 -0.14665 10 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00514 12 4ZZ -0.00531 0.00327 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00102 0.00294 -0.00875 0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ -0.00219 0.00103 0.00154 0.00329 -0.00655 16 2 C 1S -0.01638 -0.04667 -0.02161 0.03043 0.01230 17 2S 0.01239 0.06377 0.03363 -0.05116 0.02411 18 2PX -0.00414 -0.02734 0.01578 -0.00053 0.03379 19 2PY 0.03526 0.05582 0.03165 -0.05931 -0.03638 20 2PZ 0.00911 0.08514 0.00793 -0.01682 -0.08871 21 3S 0.32961 0.90904 0.32104 -0.51999 -0.33678 22 3PX -0.03721 -0.13770 0.00785 -0.02159 0.08922 23 3PY 0.18543 0.00790 0.13111 -0.27124 -0.13039 24 3PZ 0.03138 0.32731 -0.01906 -0.02329 -0.14678 25 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 26 4YY 0.00076 0.00016 0.00344 -0.00457 0.00514 27 4ZZ -0.00532 -0.00328 -0.00518 0.00215 0.00789 28 4XY 0.00298 -0.00103 -0.00294 0.00875 -0.00001 29 4XZ 0.00500 0.00127 0.00382 -0.00320 -0.00111 30 4YZ 0.00219 0.00103 -0.00154 -0.00329 0.00655 31 3 C 1S 0.03875 -0.02857 0.04018 -0.07657 -0.01476 32 2S -0.06678 0.02460 -0.04739 0.08631 0.03577 33 2PX 0.03508 -0.03420 -0.03617 0.11278 0.00569 34 2PY -0.03046 0.14308 -0.00860 0.06741 0.00100 35 2PZ 0.03288 -0.05722 0.03568 -0.03706 -0.02025 36 3S -0.55902 0.60941 -0.70251 1.35279 0.17856 37 3PX 0.14162 -0.00687 -0.14221 0.28877 0.01982 38 3PY -0.20832 0.38623 0.01304 0.23104 0.04157 39 3PZ 0.02800 -0.27378 0.09476 -0.10223 -0.03393 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00252 0.00818 -0.00837 0.00292 43 4XY 0.00532 0.00537 0.00066 0.00396 0.00650 44 4XZ -0.00004 -0.00374 -0.00168 0.00430 -0.00254 45 4YZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 46 4 C 1S 0.03875 0.02868 0.04014 -0.07655 -0.01476 47 2S -0.06678 -0.02473 -0.04736 0.08629 0.03575 48 2PX 0.03495 0.03410 -0.03623 0.11279 0.00569 49 2PY 0.03051 0.14312 0.00839 -0.06732 -0.00103 50 2PZ 0.03280 0.05730 0.03560 -0.03702 -0.02025 51 3S -0.55891 -0.61124 -0.70163 1.35241 0.17863 52 3PX 0.14140 0.00657 -0.14224 0.28875 0.01983 53 3PY 0.20851 0.38635 -0.01361 -0.23078 -0.04159 54 3PZ 0.02793 0.27401 0.09436 -0.10201 -0.03399 55 4XX 0.00244 0.00113 0.00289 -0.00415 -0.01038 56 4YY -0.00340 0.00825 -0.00323 -0.00280 0.00551 57 4ZZ 0.00726 -0.00250 0.00818 -0.00836 0.00292 58 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 59 4XZ -0.00004 0.00373 -0.00169 0.00431 -0.00254 60 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00440 61 5 H 1S -0.01829 0.02213 -0.02948 0.00959 0.03450 62 2S -0.27527 0.76859 -0.23507 0.42966 0.44756 63 6 H 1S -0.01827 -0.02217 -0.02945 0.00958 0.03451 64 2S -0.27526 -0.76905 -0.23401 0.42914 0.44784 65 7 H 1S -0.00682 -0.05583 -0.00734 -0.03201 0.01184 66 2S 0.46478 -0.83226 0.25730 -0.79437 -0.11463 67 8 H 1S -0.00680 0.05585 -0.00742 -0.03198 0.01182 68 2S 0.46496 0.83315 0.25609 -0.79386 -0.11472 69 9 C 1S -0.01072 0.05981 -0.03685 0.05102 -0.02087 70 2S 0.02904 -0.06966 0.04100 -0.04431 0.02060 71 2PX -0.16780 -0.00206 -0.04063 -0.02763 0.05106 72 2PY -0.01195 0.10937 0.04025 -0.07649 0.03205 73 2PZ -0.10786 0.02447 -0.01903 -0.08717 -0.11750 74 3S 0.06425 -0.95689 0.64388 -0.93500 0.43646 75 3PX -0.38129 0.03140 -0.19224 0.05682 0.02917 76 3PY 0.08436 0.26351 0.22629 -0.37246 0.11593 77 3PZ -0.28496 0.12399 0.02794 -0.31530 -0.33899 78 4XX -0.00288 -0.00091 -0.00004 0.00075 0.00761 79 4YY 0.00659 0.01881 0.00259 -0.00025 -0.00021 80 4ZZ -0.00428 -0.00750 -0.00907 0.01053 -0.01175 81 4XY 0.00818 -0.00198 0.00512 -0.00843 -0.00144 82 4XZ 0.00306 0.00185 0.00618 -0.00950 -0.00332 83 4YZ 0.00235 0.00191 -0.00157 0.01453 0.00899 84 10 H 1S -0.02559 -0.01227 -0.01913 -0.01215 -0.06973 85 2S -0.58066 0.31249 -0.39290 0.08079 -0.69657 86 11 H 1S 0.02811 0.00545 0.02548 -0.01991 0.02741 87 2S 0.59853 0.20438 -0.04741 0.47482 -0.12243 88 12 C 1S -0.01075 -0.05990 -0.03677 0.05100 -0.02087 89 2S 0.02908 0.06975 0.04091 -0.04428 0.02060 90 2PX -0.16779 0.00195 -0.04062 -0.02766 0.05110 91 2PY 0.01196 0.10927 -0.04040 0.07653 -0.03208 92 2PZ -0.10790 -0.02452 -0.01901 -0.08721 -0.11750 93 3S 0.06454 0.95842 0.64268 -0.93457 0.43654 94 3PX -0.38116 -0.03187 -0.19218 0.05670 0.02930 95 3PY -0.08428 0.26293 -0.22662 0.37251 -0.11600 96 3PZ -0.28516 -0.12401 0.02805 -0.31545 -0.33903 97 4XX -0.00287 0.00092 -0.00004 0.00075 0.00760 98 4YY 0.00658 -0.01881 0.00261 -0.00025 -0.00021 99 4ZZ -0.00428 0.00747 -0.00908 0.01053 -0.01175 100 4XY -0.00818 -0.00200 -0.00511 0.00843 0.00144 101 4XZ 0.00306 -0.00184 0.00619 -0.00951 -0.00331 102 4YZ -0.00235 0.00192 0.00157 -0.01453 -0.00899 103 13 H 1S 0.02814 -0.00539 0.02549 -0.01990 0.02741 104 2S 0.59854 -0.20450 -0.04712 0.47488 -0.12249 105 14 H 1S -0.02560 0.01222 -0.01914 -0.01216 -0.06974 106 2S -0.58083 -0.31346 -0.39253 0.08051 -0.69670 107 15 C 1S 0.00447 0.00000 -0.00743 -0.00632 0.07047 108 2S -0.01555 0.00000 0.00244 -0.00614 -0.10514 109 2PX 0.07321 -0.00008 -0.12400 -0.12105 -0.19817 110 2PY -0.00014 0.17786 -0.00011 0.00005 -0.00006 111 2PZ 0.13029 -0.00020 -0.41315 -0.16591 0.12577 112 3S -0.06031 0.00000 0.09714 0.12823 -0.79493 113 3PX 0.17849 -0.00020 -0.28553 -0.24427 -0.66029 114 3PY -0.00038 0.51184 -0.00031 0.00014 -0.00014 115 3PZ 0.35671 -0.00053 -1.09103 -0.39906 0.46911 116 4XX -0.00248 0.00000 -0.00338 -0.00691 0.01579 117 4YY 0.00944 -0.00001 -0.00478 0.00668 0.00932 118 4ZZ -0.00309 0.00000 0.00819 -0.00363 -0.01766 119 4XY 0.00001 -0.01324 0.00001 0.00000 0.00000 120 4XZ 0.00537 -0.00001 -0.00771 -0.00051 -0.01195 121 4YZ -0.00001 0.00807 -0.00001 0.00000 0.00000 122 16 C 1S -0.02120 -0.02738 0.02075 -0.01731 0.04301 123 2S 0.02515 0.04252 -0.03570 0.03955 -0.05438 124 2PX -0.12094 0.09876 0.00911 -0.09302 0.01686 125 2PY -0.00869 0.01009 0.05545 -0.04544 0.10255 126 2PZ 0.16112 -0.05952 0.03301 0.09168 0.04332 127 3S 0.21084 0.33487 -0.28837 0.16542 -0.81970 128 3PX -0.35963 0.27949 0.01161 -0.20656 0.05413 129 3PY -0.10552 -0.11287 0.09447 -0.06274 0.41614 130 3PZ 0.38974 -0.26558 0.08965 0.18691 0.11591 131 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 132 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 133 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 134 4XY -0.00771 -0.00446 -0.00419 -0.01254 0.00309 135 4XZ 0.01025 -0.00108 -0.00210 0.00986 -0.01423 136 4YZ 0.02215 0.00517 -0.00051 0.01222 0.00690 137 17 C 1S -0.02122 0.02743 0.02070 -0.01729 0.04297 138 2S 0.02517 -0.04260 -0.03562 0.03952 -0.05431 139 2PX -0.12069 -0.09869 0.00926 -0.09304 0.01688 140 2PY 0.00865 0.00995 -0.05546 0.04543 -0.10255 141 2PZ 0.16118 0.05955 0.03290 0.09174 0.04322 142 3S 0.21115 -0.33559 -0.28774 0.16519 -0.81913 143 3PX -0.35914 -0.27934 0.01210 -0.20669 0.05435 144 3PY 0.10527 -0.11317 -0.09431 0.06261 -0.41609 145 3PZ 0.38981 0.26565 0.08917 0.18715 0.11551 146 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 147 4YY 0.00762 0.01122 0.00106 0.00395 -0.00580 148 4ZZ -0.00236 0.00078 0.00287 0.00047 0.00628 149 4XY 0.00772 -0.00446 0.00419 0.01254 -0.00308 150 4XZ 0.01025 0.00106 -0.00210 0.00986 -0.01423 151 4YZ -0.02215 0.00518 0.00050 -0.01221 -0.00691 152 18 H 1S -0.04093 0.00004 0.06372 -0.01902 -0.02196 153 2S -0.43842 0.00072 1.33725 0.40830 -0.24622 154 19 H 1S 0.04300 -0.00060 0.02144 0.03365 0.07036 155 2S 0.40012 -0.48670 0.35904 0.12569 0.82477 156 20 H 1S 0.04302 0.00063 0.02143 0.03366 0.07034 157 2S 0.40007 0.48737 0.35818 0.12606 0.82412 158 21 H 1S -0.00238 -0.00002 -0.04745 -0.03544 0.00265 159 2S 0.48073 -0.00069 -1.27555 -0.69298 0.15233 160 22 O 1S 0.04132 -0.02957 0.00053 0.02128 -0.06013 161 2S -0.06300 0.02369 -0.00530 -0.03269 0.07900 162 2PX -0.14663 -0.09034 0.05087 -0.07105 -0.00156 163 2PY -0.05489 0.04949 -0.02091 -0.03343 0.15636 164 2PZ 0.06713 0.00660 0.04649 0.10618 -0.04967 165 3S -0.52650 0.45481 -0.01352 -0.27133 0.82237 166 3PX -0.28349 -0.11351 0.10748 -0.12222 0.00574 167 3PY -0.13716 0.13202 -0.05288 -0.05439 0.33438 168 3PZ 0.11171 0.02675 0.11796 0.18273 -0.11774 169 4XX 0.01230 -0.01950 -0.00115 0.01186 -0.02083 170 4YY 0.00955 -0.01027 0.00077 0.00215 -0.01447 171 4ZZ 0.01411 -0.01685 -0.00634 0.00637 -0.02862 172 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01101 173 4XZ 0.00268 0.00321 0.00602 -0.00124 -0.00632 174 4YZ 0.00644 -0.00313 -0.00906 -0.00286 -0.00411 175 23 O 1S 0.04127 0.02954 0.00048 0.02129 -0.06015 176 2S -0.06294 -0.02366 -0.00527 -0.03269 0.07900 177 2PX -0.14676 0.09045 0.05073 -0.07101 -0.00162 178 2PY 0.05483 0.04947 0.02084 0.03344 -0.15636 179 2PZ 0.06709 -0.00661 0.04651 0.10617 -0.04966 180 3S -0.52585 -0.45451 -0.01282 -0.27154 0.82261 181 3PX -0.28366 0.11373 0.10732 -0.12217 0.00568 182 3PY 0.13699 0.13200 0.05267 0.05443 -0.33443 183 3PZ 0.11166 -0.02671 0.11801 0.18271 -0.11774 184 4XX 0.01228 0.01949 -0.00118 0.01187 -0.02084 185 4YY 0.00954 0.01027 0.00075 0.00216 -0.01448 186 4ZZ 0.01408 0.01684 -0.00636 0.00637 -0.02862 187 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 188 4XZ 0.00268 -0.00320 0.00603 -0.00124 -0.00633 189 4YZ -0.00644 -0.00312 0.00907 0.00286 0.00412 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 0.08144 0.00855 -0.01365 0.00864 2 2S 0.01510 -0.15593 -0.01271 0.02853 -0.00949 3 2PX -0.01891 0.06567 0.04563 -0.03853 -0.11767 4 2PY 0.02537 0.03853 0.02354 -0.10028 -0.06334 5 2PZ -0.03707 -0.07642 -0.03240 0.08890 0.09224 6 3S 0.07323 -0.80290 -0.24626 0.49676 -0.28696 7 3PX -0.09669 0.45274 0.04786 -0.26799 -0.33952 8 3PY 0.04510 0.40559 0.14589 -0.40156 -0.32154 9 3PZ -0.02035 -0.68203 -0.06226 0.40304 0.48550 10 4XX -0.00275 -0.00136 0.00256 -0.00213 0.00235 11 4YY -0.00810 0.01527 -0.00033 -0.00942 0.00662 12 4ZZ 0.00073 0.00357 -0.00317 0.01523 -0.00876 13 4XY 0.00094 -0.00451 -0.00132 -0.00575 0.00487 14 4XZ 0.00206 0.00025 0.00112 -0.00851 -0.00105 15 4YZ -0.00087 0.00605 0.00086 -0.00940 -0.00366 16 2 C 1S 0.01357 -0.08144 0.00853 -0.01340 -0.00900 17 2S -0.01510 0.15594 -0.01268 0.02825 0.01021 18 2PX 0.01892 -0.06569 0.04563 -0.04148 0.11662 19 2PY 0.02536 0.03853 -0.02355 0.10196 -0.06074 20 2PZ 0.03702 0.07641 -0.03237 0.09111 -0.08998 21 3S -0.07325 0.80298 -0.24601 0.48873 0.29986 22 3PX 0.09678 -0.45270 0.04777 -0.27628 0.33256 23 3PY 0.04508 0.40561 -0.14587 0.40999 -0.31105 24 3PZ 0.02023 0.68199 -0.06207 0.41476 -0.47523 25 4XX 0.00275 0.00136 0.00256 -0.00207 -0.00240 26 4YY 0.00810 -0.01527 -0.00033 -0.00923 -0.00686 27 4ZZ -0.00074 -0.00357 -0.00316 0.01499 0.00914 28 4XY 0.00094 -0.00451 0.00132 0.00563 0.00502 29 4XZ -0.00206 -0.00025 0.00112 -0.00852 0.00083 30 4YZ -0.00086 0.00605 -0.00086 0.00948 -0.00342 31 3 C 1S -0.00057 0.05802 -0.01863 -0.03463 -0.01169 32 2S 0.01446 -0.11048 0.02461 0.04136 0.03809 33 2PX 0.00343 0.02137 0.01888 0.15805 -0.02733 34 2PY 0.07825 -0.07859 0.04652 -0.20913 -0.05726 35 2PZ 0.04759 -0.00389 -0.00186 -0.12840 -0.03777 36 3S -0.01052 -0.53229 0.30046 0.60567 -0.07725 37 3PX -0.26927 0.18459 -0.08921 0.65802 -0.02707 38 3PY 0.34010 -0.71462 0.20163 -1.01952 -0.15299 39 3PZ 0.01909 -0.06266 0.07268 -0.58977 -0.44548 40 4XX 0.00408 0.00397 -0.00437 -0.00474 0.00314 41 4YY -0.00064 -0.00246 -0.00223 -0.00068 -0.00228 42 4ZZ -0.00293 0.01010 0.00200 0.00089 -0.00223 43 4XY -0.00897 0.00172 0.00236 0.00642 0.00672 44 4XZ 0.00161 -0.00982 0.00093 -0.00057 -0.00080 45 4YZ 0.00412 -0.00893 -0.00325 -0.00328 -0.02067 46 4 C 1S 0.00059 -0.05802 -0.01864 -0.03495 0.01081 47 2S -0.01448 0.11048 0.02461 0.04236 -0.03703 48 2PX -0.00347 -0.02138 0.01888 0.15731 0.03138 49 2PY 0.07824 -0.07859 -0.04655 0.21058 -0.05190 50 2PZ -0.04758 0.00389 -0.00183 -0.12939 0.03444 51 3S 0.01015 0.53215 0.30048 0.60438 0.09246 52 3PX 0.26913 -0.18458 -0.08920 0.65717 0.04398 53 3PY 0.34003 -0.71467 -0.20176 1.02330 -0.12695 54 3PZ -0.01900 0.06258 0.07273 -0.60101 0.43007 55 4XX -0.00408 -0.00397 -0.00437 -0.00466 -0.00326 56 4YY 0.00064 0.00246 -0.00223 -0.00072 0.00227 57 4ZZ 0.00293 -0.01010 0.00200 0.00081 0.00226 58 4XY -0.00897 0.00172 -0.00236 -0.00657 0.00656 59 4XZ -0.00161 0.00982 0.00094 -0.00058 0.00079 60 4YZ 0.00412 -0.00893 0.00325 0.00380 -0.02058 61 5 H 1S 0.00210 0.04002 -0.00956 0.03925 -0.01386 62 2S 0.01998 1.34341 0.25791 -0.76417 -0.68342 63 6 H 1S -0.00209 -0.04002 -0.00956 0.03886 0.01488 64 2S -0.01981 -1.34340 0.25760 -0.78085 0.66367 65 7 H 1S 0.00845 0.03282 -0.01908 0.00894 -0.02676 66 2S -0.36714 1.00399 -0.35746 0.93247 0.07716 67 8 H 1S -0.00845 -0.03282 -0.01911 0.00834 0.02698 68 2S 0.36721 -1.00400 -0.35764 0.93418 -0.05326 69 9 C 1S -0.09119 -0.02792 -0.00939 0.04379 0.05532 70 2S 0.06291 0.07104 0.00255 -0.02747 -0.06332 71 2PX 0.17534 0.00052 0.02549 0.09710 0.20274 72 2PY -0.03143 0.07778 0.01901 -0.04061 0.25368 73 2PZ 0.05794 -0.00878 -0.05155 -0.06879 0.02283 74 3S 1.81752 0.05416 0.24807 -0.97377 -0.91705 75 3PX 0.49522 0.16653 -0.04081 0.63308 0.81906 76 3PY -0.46495 0.46366 0.02938 -0.24765 1.08431 77 3PZ 0.37411 -0.19100 -0.10854 -0.64565 0.05478 78 4XX -0.00349 -0.00390 0.00460 0.01002 -0.00588 79 4YY -0.01318 -0.00021 -0.00162 -0.00198 0.02272 80 4ZZ -0.00485 -0.00575 -0.00570 0.00025 -0.00880 81 4XY 0.00358 0.00078 -0.00327 -0.00848 0.00637 82 4XZ 0.00232 0.00509 0.00017 -0.02490 -0.00682 83 4YZ 0.00325 -0.00259 0.00857 0.01166 -0.00205 84 10 H 1S 0.00073 -0.02879 -0.03634 -0.07031 -0.02683 85 2S -0.04343 -0.42276 -0.30449 -0.11896 0.14936 86 11 H 1S -0.00807 -0.01987 0.01887 -0.04094 -0.04975 87 2S -1.16686 -0.37625 -0.02343 -0.12408 -0.96559 88 12 C 1S 0.09117 0.02792 -0.00939 0.04522 -0.05418 89 2S -0.06291 -0.07104 0.00254 -0.02909 0.06259 90 2PX -0.17533 -0.00053 0.02545 0.10241 -0.20022 91 2PY -0.03148 0.07779 -0.01903 0.03438 0.25462 92 2PZ -0.05800 0.00879 -0.05161 -0.06794 -0.02464 93 3S -1.81714 -0.05413 0.24811 -0.99747 0.89166 94 3PX -0.49524 -0.16662 -0.04102 0.65474 -0.80271 95 3PY -0.46519 0.46365 -0.02944 0.22077 1.09026 96 3PZ -0.37411 0.19098 -0.10876 -0.64314 -0.07143 97 4XX 0.00349 0.00390 0.00459 0.00989 0.00612 98 4YY 0.01318 0.00021 -0.00162 -0.00142 -0.02276 99 4ZZ 0.00484 0.00575 -0.00570 0.00003 0.00881 100 4XY 0.00358 0.00078 0.00328 0.00831 0.00659 101 4XZ -0.00232 -0.00509 0.00018 -0.02507 0.00619 102 4YZ 0.00325 -0.00258 -0.00857 -0.01161 -0.00235 103 13 H 1S 0.00809 0.01987 0.01888 -0.04219 0.04868 104 2S 1.16687 0.37620 -0.02314 -0.14918 0.96210 105 14 H 1S -0.00074 0.02880 -0.03635 -0.07090 0.02502 106 2S 0.04319 0.42282 -0.30480 -0.11336 -0.15217 107 15 C 1S 0.00001 0.00001 -0.11819 -0.00800 -0.00010 108 2S -0.00001 -0.00002 0.18984 0.02423 0.00031 109 2PX -0.00002 -0.00003 0.23624 0.03426 0.00044 110 2PY 0.02593 -0.03024 -0.00002 0.00077 -0.05933 111 2PZ 0.00001 0.00001 0.00887 -0.04428 -0.00057 112 3S -0.00007 -0.00017 1.61125 0.09503 0.00117 113 3PX -0.00007 -0.00011 0.92951 0.05222 0.00066 114 3PY -0.01408 -0.21544 -0.00006 0.00254 -0.20288 115 3PZ 0.00004 0.00004 -0.10511 -0.11776 -0.00152 116 4XX 0.00000 0.00000 -0.00114 0.00294 0.00004 117 4YY 0.00000 0.00000 -0.02811 -0.00801 -0.00010 118 4ZZ 0.00000 0.00000 0.02831 0.00730 0.00009 119 4XY 0.00037 0.00227 0.00000 -0.00007 0.00526 120 4XZ 0.00000 0.00000 0.01327 0.00177 0.00002 121 4YZ -0.00531 -0.00119 0.00000 -0.00001 0.00037 122 16 C 1S -0.05190 0.00385 0.04857 0.01466 0.01224 123 2S 0.07143 -0.03029 -0.09900 -0.03088 -0.03581 124 2PX -0.05300 -0.04202 0.06705 0.04111 0.03010 125 2PY -0.01394 0.02034 0.14945 0.03553 0.03148 126 2PZ -0.14407 -0.00065 0.03284 -0.03423 0.03660 127 3S 0.84133 0.21165 -0.67258 -0.15566 -0.05678 128 3PX 0.08803 -0.06383 0.07670 -0.00583 0.09246 129 3PY -0.06112 0.31894 0.25521 0.03961 0.19895 130 3PZ -0.42810 0.03401 0.02945 -0.02998 0.11169 131 4XX -0.00322 0.00274 0.00243 0.00299 0.00197 132 4YY -0.01198 0.00214 0.00277 -0.00132 -0.00173 133 4ZZ -0.00083 -0.00234 0.00044 0.00118 -0.00061 134 4XY 0.00185 0.00137 0.01313 0.00718 0.00082 135 4XZ 0.00345 -0.00008 -0.00096 -0.00139 -0.00573 136 4YZ 0.00719 -0.00171 -0.00855 -0.00368 -0.00263 137 17 C 1S 0.05192 -0.00386 0.04855 0.01503 -0.01187 138 2S -0.07146 0.03031 -0.09895 -0.03189 0.03504 139 2PX 0.05302 0.04202 0.06704 0.04194 -0.02903 140 2PY -0.01399 0.02036 -0.14943 -0.03631 0.03058 141 2PZ 0.14407 0.00063 0.03276 -0.03311 -0.03751 142 3S -0.84158 -0.21160 -0.67229 -0.15816 0.05298 143 3PX -0.08795 0.06386 0.07676 -0.00366 -0.09252 144 3PY -0.06129 0.31896 -0.25515 -0.04448 0.19799 145 3PZ 0.42812 -0.03399 0.02923 -0.02643 -0.11247 146 4XX 0.00322 -0.00275 0.00243 0.00305 -0.00189 147 4YY 0.01197 -0.00214 0.00277 -0.00135 0.00170 148 4ZZ 0.00084 0.00234 0.00044 0.00116 0.00064 149 4XY 0.00185 0.00137 -0.01313 -0.00720 0.00064 150 4XZ -0.00345 0.00008 -0.00096 -0.00155 0.00569 151 4YZ 0.00719 -0.00171 0.00855 0.00375 -0.00253 152 18 H 1S 0.00000 -0.00001 0.04827 0.02839 0.00036 153 2S -0.00002 0.00000 -0.49719 0.11689 0.00152 154 19 H 1S -0.02919 0.00182 -0.02290 -0.00275 0.01251 155 2S -0.86394 0.15940 0.60058 0.08106 0.27236 156 20 H 1S 0.02920 -0.00181 -0.02291 -0.00238 -0.01258 157 2S 0.86419 -0.15946 0.60019 0.08905 -0.27051 158 21 H 1S 0.00000 0.00000 0.04472 0.00891 0.00012 159 2S 0.00001 0.00001 0.01739 -0.08204 -0.00103 160 22 O 1S 0.00301 0.00577 0.03323 -0.00517 0.00173 161 2S -0.00955 -0.00168 -0.03136 0.02442 0.00517 162 2PX -0.00777 0.03862 0.16268 0.06608 0.05303 163 2PY -0.02378 -0.01748 -0.21560 -0.02114 -0.01332 164 2PZ 0.04719 -0.01212 -0.13280 -0.01001 -0.03876 165 3S -0.00447 -0.11733 -0.53492 0.00097 -0.04984 166 3PX 0.00151 0.06963 0.31832 0.08476 0.08274 167 3PY -0.00396 -0.06785 -0.47991 -0.03346 -0.04662 168 3PZ 0.07384 -0.01842 -0.23589 -0.02459 -0.07590 169 4XX -0.00325 0.00254 0.00765 -0.00210 0.00449 170 4YY -0.00283 -0.00025 0.01361 0.00673 0.00190 171 4ZZ 0.00685 0.00603 0.01907 0.00283 0.00115 172 4XY 0.00372 0.00213 -0.00368 -0.00089 0.00089 173 4XZ -0.00372 -0.00093 0.01160 0.00225 0.00078 174 4YZ -0.00212 -0.00105 0.00748 0.00186 -0.00033 175 23 O 1S -0.00302 -0.00578 0.03322 -0.00513 -0.00187 176 2S 0.00957 0.00170 -0.03137 0.02457 -0.00454 177 2PX 0.00778 -0.03865 0.16265 0.06742 -0.05133 178 2PY -0.02382 -0.01754 0.21562 0.02143 -0.01279 179 2PZ -0.04722 0.01213 -0.13274 -0.01105 0.03849 180 3S 0.00469 0.11753 -0.53483 -0.00041 0.04988 181 3PX -0.00148 -0.06967 0.31829 0.08676 -0.08055 182 3PY -0.00403 -0.06799 0.47990 0.03462 -0.04579 183 3PZ -0.07389 0.01842 -0.23579 -0.02655 0.07525 184 4XX 0.00325 -0.00254 0.00765 -0.00198 -0.00455 185 4YY 0.00282 0.00024 0.01361 0.00679 -0.00173 186 4ZZ -0.00685 -0.00603 0.01907 0.00286 -0.00108 187 4XY 0.00372 0.00213 0.00367 0.00087 0.00092 188 4XZ 0.00372 0.00092 0.01160 0.00228 -0.00073 189 4YZ -0.00211 -0.00105 -0.00748 -0.00185 -0.00038 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01994 -0.04520 -0.06141 -0.01582 -0.01481 2 2S -0.01985 0.05052 0.04012 0.03191 0.00785 3 2PX 0.03739 -0.06467 0.03425 0.03044 -0.01096 4 2PY -0.06453 0.19069 -0.04312 0.01174 -0.02407 5 2PZ -0.10273 -0.02046 -0.14398 -0.04150 -0.04374 6 3S -0.47156 1.31493 2.01109 0.39170 0.65586 7 3PX 0.21295 -0.24043 0.29176 0.08910 0.06454 8 3PY -0.25120 1.30142 -0.74362 0.15888 0.23447 9 3PZ -0.44779 0.07428 -1.18443 -0.20505 -0.43587 10 4XX -0.00195 0.00435 0.00309 -0.00270 -0.00744 11 4YY 0.01176 -0.02229 0.00823 -0.00181 0.00672 12 4ZZ -0.00580 0.01555 -0.02129 0.00652 0.00175 13 4XY -0.00185 -0.00179 0.01163 -0.00157 0.00108 14 4XZ 0.00624 -0.01613 -0.00158 0.00120 -0.01036 15 4YZ 0.00580 -0.00177 -0.03135 -0.00042 0.00211 16 2 C 1S -0.01997 0.04514 -0.06144 0.01581 0.01481 17 2S 0.01988 -0.05048 0.04016 -0.03189 -0.00786 18 2PX -0.03745 0.06470 0.03416 -0.03042 0.01095 19 2PY -0.06440 0.19072 0.04295 0.01174 -0.02406 20 2PZ 0.10287 0.02034 -0.14398 0.04147 0.04373 21 3S 0.47227 -1.31333 2.01206 -0.39125 -0.65579 22 3PX -0.21331 0.24070 0.29142 -0.08903 -0.06449 23 3PY -0.25061 1.30201 0.74246 0.15905 0.23448 24 3PZ 0.44839 -0.07517 -1.18421 0.20479 0.43584 25 4XX 0.00195 -0.00435 0.00310 0.00270 0.00744 26 4YY -0.01178 0.02230 0.00821 0.00181 -0.00673 27 4ZZ 0.00582 -0.01557 -0.02128 -0.00653 -0.00175 28 4XY -0.00184 -0.00179 -0.01163 -0.00157 0.00108 29 4XZ -0.00625 0.01613 -0.00159 -0.00120 0.01036 30 4YZ 0.00581 -0.00174 0.03136 -0.00041 0.00212 31 3 C 1S -0.02262 0.05273 0.05186 -0.01301 -0.00627 32 2S 0.02688 -0.06035 -0.04466 -0.01096 -0.06161 33 2PX 0.01670 -0.16497 0.06294 0.05348 -0.00466 34 2PY -0.02367 0.03931 0.12538 0.02928 0.00238 35 2PZ -0.05215 0.02388 -0.22905 0.01012 -0.01484 36 3S 0.62030 -1.30342 -1.51893 0.39110 0.48299 37 3PX -0.00384 -0.63307 0.41289 0.01000 -0.00148 38 3PY -0.09914 0.09468 0.87550 -0.10803 -0.31425 39 3PZ -0.12191 0.28292 -1.42309 0.09588 0.19164 40 4XX 0.00045 0.00791 -0.00035 0.01061 0.00651 41 4YY 0.01373 -0.01972 -0.00194 -0.00875 -0.00471 42 4ZZ -0.01530 0.01836 0.00955 -0.00543 -0.00785 43 4XY -0.01026 -0.00892 0.00473 -0.01042 0.01102 44 4XZ 0.00452 -0.01094 0.00360 0.00040 0.00052 45 4YZ 0.00072 0.01669 -0.01763 0.00294 0.00668 46 4 C 1S 0.02258 -0.05269 0.05190 0.01302 0.00627 47 2S -0.02685 0.06032 -0.04470 0.01094 0.06160 48 2PX -0.01651 0.16503 0.06283 -0.05347 0.00464 49 2PY -0.02333 0.03923 -0.12540 0.02926 0.00236 50 2PZ 0.05196 -0.02405 -0.22903 -0.01017 0.01484 51 3S -0.61976 1.30217 -1.52013 -0.39150 -0.48304 52 3PX 0.00464 0.63345 0.41246 -0.00990 0.00149 53 3PY -0.09758 0.09405 -0.87555 -0.10823 -0.31430 54 3PZ 0.12115 -0.28398 -1.42308 -0.09619 -0.19171 55 4XX -0.00045 -0.00791 -0.00034 -0.01061 -0.00651 56 4YY -0.01374 0.01971 -0.00196 0.00875 0.00471 57 4ZZ 0.01529 -0.01835 0.00957 0.00543 0.00785 58 4XY -0.01027 -0.00893 -0.00473 -0.01042 0.01102 59 4XZ -0.00452 0.01095 0.00359 -0.00040 -0.00052 60 4YZ 0.00072 0.01671 0.01762 0.00294 0.00668 61 5 H 1S -0.02291 0.06794 0.08766 -0.00284 0.02645 62 2S 0.45902 0.17260 0.19507 0.12662 0.18597 63 6 H 1S 0.02296 -0.06788 0.08772 0.00285 -0.02645 64 2S -0.46015 -0.17244 0.19516 -0.12658 -0.18596 65 7 H 1S 0.06994 -0.07949 -0.02796 -0.03990 -0.00380 66 2S 0.00841 0.10505 -0.41954 -0.12471 0.15013 67 8 H 1S -0.06993 0.07946 -0.02805 0.03989 0.00381 68 2S -0.00682 -0.10529 -0.41948 0.12464 -0.15019 69 9 C 1S 0.01097 -0.01792 0.01192 0.00336 -0.00384 70 2S -0.00010 0.02395 -0.00977 0.00579 0.01644 71 2PX 0.12729 -0.09748 0.00804 -0.07064 -0.00514 72 2PY -0.19874 0.14027 -0.07231 -0.04719 0.02480 73 2PZ 0.18131 0.24949 -0.03190 0.02270 -0.02770 74 3S -0.25358 0.26992 -0.49719 -0.19218 -0.07190 75 3PX 0.65404 -0.41282 0.11306 -0.05737 -0.02042 76 3PY -0.70995 0.52206 -0.29506 -0.22125 0.12656 77 3PZ 0.61541 1.00783 0.12881 0.02513 -0.17226 78 4XX 0.00762 0.00338 -0.00197 -0.01236 -0.00457 79 4YY -0.01257 0.00851 0.01260 -0.00219 0.00102 80 4ZZ 0.01054 -0.01303 -0.01020 0.01119 -0.00075 81 4XY 0.00378 -0.00260 -0.02351 -0.00267 0.00149 82 4XZ -0.00332 0.01072 0.00382 -0.00301 0.00017 83 4YZ 0.00446 0.00441 0.00493 0.00142 0.00077 84 10 H 1S 0.06261 -0.00501 -0.03234 0.04675 -0.00193 85 2S 1.30615 0.62470 0.18489 0.23524 -0.19377 86 11 H 1S -0.00581 0.01381 -0.04457 -0.02867 -0.01233 87 2S -0.47113 -0.15885 0.07169 0.25756 0.02319 88 12 C 1S -0.01090 0.01793 0.01191 -0.00336 0.00384 89 2S 0.00006 -0.02396 -0.00976 -0.00580 -0.01644 90 2PX -0.12708 0.09749 0.00800 0.07068 0.00512 91 2PY -0.19875 0.14033 0.07214 -0.04720 0.02482 92 2PZ -0.18137 -0.24951 -0.03170 -0.02267 0.02769 93 3S 0.25221 -0.27043 -0.49709 0.19211 0.07191 94 3PX -0.65296 0.41296 0.11288 0.05741 0.02038 95 3PY -0.70980 0.52230 0.29450 -0.22118 0.12656 96 3PZ -0.61616 -1.00771 0.12970 -0.02505 0.17228 97 4XX -0.00761 -0.00337 -0.00197 0.01236 0.00457 98 4YY 0.01256 -0.00850 0.01262 0.00219 -0.00102 99 4ZZ -0.01054 0.01301 -0.01022 -0.01119 0.00075 100 4XY 0.00379 -0.00257 0.02351 -0.00266 0.00149 101 4XZ 0.00329 -0.01072 0.00383 0.00301 -0.00017 102 4YZ 0.00445 0.00441 -0.00493 0.00142 0.00077 103 13 H 1S 0.00575 -0.01388 -0.04456 0.02867 0.01232 104 2S 0.47090 0.15899 0.07134 -0.25759 -0.02318 105 14 H 1S -0.06268 0.00501 -0.03236 -0.04677 0.00194 106 2S -1.30607 -0.62449 0.18545 -0.23514 0.19379 107 15 C 1S 0.00001 0.00000 -0.00291 0.00000 0.00000 108 2S -0.00001 -0.00001 -0.00490 -0.00001 0.00000 109 2PX 0.00001 0.00000 0.00337 0.00000 -0.00001 110 2PY -0.02140 0.00190 0.00001 -0.03257 -0.34541 111 2PZ -0.00002 0.00000 -0.00929 0.00000 -0.00002 112 3S -0.00008 0.00001 0.02545 0.00001 -0.00001 113 3PX -0.00003 0.00002 0.04979 0.00000 0.00000 114 3PY 0.08067 0.01692 0.00012 -0.94182 0.13291 115 3PZ -0.00005 -0.00001 -0.02528 -0.00007 0.00001 116 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 119 4XY -0.00121 0.00071 0.00000 0.01231 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ 0.00467 -0.00091 0.00000 0.00449 -0.00612 122 16 C 1S 0.04397 0.01573 -0.00554 -0.01645 0.10929 123 2S -0.08046 -0.02063 0.02753 -0.02446 -0.10566 124 2PX 0.05159 0.03566 -0.00342 0.14072 0.11457 125 2PY -0.00206 -0.01256 0.01332 0.23686 -0.16473 126 2PZ 0.11185 0.08272 -0.03873 -0.09509 -0.24876 127 3S -0.76704 -0.31114 0.13424 1.23604 -2.60525 128 3PX -0.10683 -0.13948 0.05300 0.67962 1.08493 129 3PY -0.16426 -0.05992 -0.08689 1.77554 -1.84309 130 3PZ 0.44613 0.23756 -0.00802 -0.36190 -1.04333 131 4XX 0.00363 0.00040 0.00157 0.00173 -0.01134 132 4YY 0.00763 0.00533 0.00593 -0.02372 0.02631 133 4ZZ -0.00131 0.00168 -0.00284 0.00711 -0.00871 134 4XY -0.00036 0.00088 -0.00608 -0.00492 0.00248 135 4XZ -0.00694 -0.00197 -0.00531 -0.01626 -0.01081 136 4YZ -0.00414 -0.00114 -0.00177 -0.00045 0.00496 137 17 C 1S -0.04398 -0.01575 -0.00553 0.01645 -0.10929 138 2S 0.08045 0.02067 0.02750 0.02448 0.10566 139 2PX -0.05161 -0.03570 -0.00335 -0.14076 -0.11453 140 2PY -0.00201 -0.01254 -0.01336 0.23687 -0.16476 141 2PZ -0.11191 -0.08274 -0.03869 0.09512 0.24874 142 3S 0.76730 0.31140 0.13418 -1.23593 2.60529 143 3PX 0.10677 0.13950 0.05308 -0.67962 -1.08492 144 3PY -0.16409 -0.05975 0.08657 1.77555 -1.84319 145 3PZ -0.44627 -0.23760 -0.00794 0.36208 1.04318 146 4XX -0.00363 -0.00040 0.00157 -0.00172 0.01134 147 4YY -0.00764 -0.00533 0.00593 0.02372 -0.02631 148 4ZZ 0.00130 -0.00168 -0.00284 -0.00712 0.00871 149 4XY -0.00036 0.00089 0.00608 -0.00492 0.00248 150 4XZ 0.00694 0.00197 -0.00531 0.01626 0.01081 151 4YZ -0.00413 -0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00001 0.00000 0.00405 0.00000 0.00000 153 2S 0.00010 0.00001 0.02603 0.00001 0.00000 154 19 H 1S 0.03617 0.02344 0.00050 0.04909 0.07989 155 2S 0.69413 0.35885 -0.21839 0.30144 -1.11714 156 20 H 1S -0.03619 -0.02345 0.00053 -0.04910 -0.07987 157 2S -0.69450 -0.35919 -0.21803 -0.30157 1.11709 158 21 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 159 2S -0.00002 0.00000 0.00359 -0.00001 0.00000 160 22 O 1S -0.00148 0.00156 0.00071 -0.02052 -0.03944 161 2S 0.01866 0.01698 -0.00103 0.05547 0.02453 162 2PX 0.00888 0.00540 0.00412 0.21011 0.19610 163 2PY 0.03113 -0.00189 -0.01644 -0.07453 0.00620 164 2PZ -0.03825 -0.00242 -0.01074 -0.13828 -0.12039 165 3S -0.05971 -0.10215 -0.02474 0.19573 0.93444 166 3PX -0.05483 -0.04175 -0.00470 0.50966 0.38660 167 3PY 0.02177 0.00086 0.00418 -0.20639 0.29362 168 3PZ -0.02749 0.00811 -0.00101 -0.33753 -0.26316 169 4XX 0.00186 0.00650 -0.00257 0.00338 -0.01617 170 4YY 0.00868 0.00745 0.00171 -0.00974 -0.00150 171 4ZZ -0.00262 0.00356 0.00178 0.00277 -0.02686 172 4XY -0.00533 0.00117 0.00084 0.02203 -0.02847 173 4XZ 0.00537 0.00134 0.00106 0.00176 -0.01163 174 4YZ 0.00365 0.00513 -0.00050 -0.01349 0.00895 175 23 O 1S 0.00148 -0.00156 0.00070 0.02052 0.03944 176 2S -0.01864 -0.01699 -0.00100 -0.05548 -0.02452 177 2PX -0.00886 -0.00541 0.00419 -0.21013 -0.19609 178 2PY 0.03112 -0.00188 0.01646 -0.07454 0.00618 179 2PZ 0.03829 0.00244 -0.01079 0.13829 0.12039 180 3S 0.05970 0.10209 -0.02475 -0.19577 -0.93448 181 3PX 0.05483 0.04171 -0.00459 -0.50968 -0.38661 182 3PY 0.02174 0.00086 -0.00414 -0.20643 0.29359 183 3PZ 0.02756 -0.00808 -0.00110 0.33754 0.26321 184 4XX -0.00186 -0.00650 -0.00257 -0.00338 0.01617 185 4YY -0.00868 -0.00745 0.00171 0.00974 0.00150 186 4ZZ 0.00263 -0.00356 0.00178 -0.00277 0.02686 187 4XY -0.00533 0.00117 -0.00085 0.02203 -0.02847 188 4XZ -0.00538 -0.00134 0.00107 -0.00176 0.01163 189 4YZ 0.00365 0.00513 0.00050 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 -0.00822 -0.03934 -0.01126 -0.00342 2 2S 0.02614 -0.05821 0.01504 -0.16098 -0.30051 3 2PX 0.08714 0.17995 0.01938 0.17621 -0.01682 4 2PY 0.17881 0.04523 -0.21606 -0.25569 0.10618 5 2PZ -0.06272 0.12362 -0.19490 -0.07009 0.17615 6 3S 3.40747 0.14680 1.77288 0.41982 0.32160 7 3PX 0.60492 -0.14815 0.49515 -0.19997 0.03211 8 3PY 2.40443 -0.16077 -1.52085 0.30148 -0.17424 9 3PZ -1.28354 -0.14765 -2.38740 0.03337 -0.18730 10 4XX 0.00366 0.00115 0.00033 0.00930 0.00716 11 4YY -0.01032 0.00334 0.02147 -0.05328 -0.02521 12 4ZZ 0.00674 -0.02075 -0.01181 0.00061 -0.04693 13 4XY -0.00265 0.00772 -0.00232 -0.00505 0.00580 14 4XZ -0.00371 0.00284 -0.00767 0.00928 0.02640 15 4YZ 0.01067 -0.01670 0.00624 0.02106 -0.00616 16 2 C 1S 0.09086 -0.00823 0.03934 -0.01128 -0.00341 17 2S -0.02618 -0.05819 -0.01512 -0.16096 -0.30051 18 2PX -0.08716 0.17997 -0.01928 0.17621 -0.01689 19 2PY 0.17882 -0.04521 -0.21589 0.25581 -0.10622 20 2PZ 0.06272 0.12357 0.19484 -0.07020 0.17616 21 3S -3.40736 0.14691 -1.77273 0.42098 0.32142 22 3PX -0.60477 -0.14811 -0.49527 -0.19964 0.03210 23 3PY 2.40440 0.16111 -1.52117 -0.30073 0.17395 24 3PZ 1.28361 -0.14791 2.38746 0.03192 -0.18696 25 4XX -0.00366 0.00116 -0.00032 0.00930 0.00716 26 4YY 0.01032 0.00334 -0.02151 -0.05326 -0.02521 27 4ZZ -0.00674 -0.02075 0.01182 0.00060 -0.04692 28 4XY -0.00265 -0.00772 -0.00231 0.00504 -0.00581 29 4XZ 0.00371 0.00284 0.00767 0.00928 0.02640 30 4YZ 0.01068 0.01670 0.00622 -0.02106 0.00616 31 3 C 1S -0.07624 0.00677 -0.04853 0.01038 -0.00190 32 2S 0.06356 -0.11354 -0.00603 0.03890 -0.02979 33 2PX 0.08875 0.10274 -0.12974 -0.14263 0.01780 34 2PY -0.12638 0.06459 -0.06710 -0.04984 -0.03007 35 2PZ -0.16754 -0.08948 0.11066 0.09104 -0.30091 36 3S 2.15777 -0.01113 2.35282 -0.27955 -0.19069 37 3PX 0.72265 -0.04378 -0.78389 0.34855 -0.10217 38 3PY -1.79903 -0.04509 -1.08205 0.25078 0.14247 39 3PZ -0.25994 0.15691 2.28335 -0.26737 0.48239 40 4XX -0.00392 -0.01018 0.01327 -0.00327 0.02659 41 4YY -0.00238 0.00729 0.00984 -0.00007 -0.00480 42 4ZZ 0.01308 -0.00746 -0.02339 0.01634 -0.01567 43 4XY 0.00539 0.00749 -0.00469 0.01586 -0.01495 44 4XZ -0.00925 0.01511 -0.01108 0.01680 0.00322 45 4YZ 0.01644 0.01782 0.01281 -0.02505 0.02607 46 4 C 1S 0.07624 0.00677 0.04853 0.01035 -0.00190 47 2S -0.06356 -0.11356 0.00606 0.03889 -0.02978 48 2PX -0.08878 0.10272 0.12972 -0.14271 0.01790 49 2PY -0.12638 -0.06459 -0.06706 0.04989 0.03007 50 2PZ 0.16751 -0.08944 -0.11051 0.09109 -0.30094 51 3S -2.15784 -0.01085 -2.35289 -0.27812 -0.19092 52 3PX -0.72268 -0.04390 0.78422 0.34813 -0.10216 53 3PY -1.79911 0.04521 -1.08209 -0.25009 -0.14256 54 3PZ 0.25977 0.15728 -2.28350 -0.26605 0.48201 55 4XX 0.00392 -0.01018 -0.01328 -0.00326 0.02659 56 4YY 0.00238 0.00730 -0.00983 -0.00007 -0.00479 57 4ZZ -0.01308 -0.00747 0.02341 0.01633 -0.01567 58 4XY 0.00539 -0.00748 -0.00470 -0.01587 0.01495 59 4XZ 0.00925 0.01511 0.01109 0.01679 0.00322 60 4YZ 0.01644 -0.01783 0.01282 0.02504 -0.02606 61 5 H 1S -0.04303 -0.00057 -0.03509 -0.10837 -0.10301 62 2S 0.99324 -0.08100 0.48802 -0.02974 -0.04164 63 6 H 1S 0.04303 -0.00057 0.03503 -0.10838 -0.10300 64 2S -0.99324 -0.08097 -0.48806 -0.02939 -0.04167 65 7 H 1S -0.08706 0.05096 0.03838 -0.01640 -0.04427 66 2S 0.73445 0.00396 0.27728 -0.04355 -0.05322 67 8 H 1S 0.08707 0.05096 -0.03836 -0.01640 -0.04427 68 2S -0.73451 0.00397 -0.27731 -0.04336 -0.05323 69 9 C 1S 0.05513 -0.00113 0.01134 0.00269 0.00001 70 2S 0.01998 -0.05976 -0.00341 -0.03140 -0.02586 71 2PX 0.10089 0.13092 -0.11105 0.09589 -0.10963 72 2PY -0.03743 0.13587 0.20408 -0.18403 0.18493 73 2PZ -0.04932 0.07612 0.06176 -0.08312 -0.07396 74 3S -1.77130 0.12265 -0.10751 -0.00961 0.18518 75 3PX 1.19930 -0.12354 -0.31839 -0.10205 0.06925 76 3PY 0.28953 -0.11911 1.16082 0.16105 -0.20095 77 3PZ -1.29980 -0.12801 -0.01348 0.13430 0.09847 78 4XX 0.01214 0.02858 -0.02012 -0.00499 -0.00667 79 4YY -0.00252 -0.02827 0.00833 0.02648 -0.03810 80 4ZZ -0.00423 -0.01172 0.01227 -0.02124 0.04464 81 4XY 0.00208 0.01469 0.00866 0.00407 -0.02390 82 4XZ -0.02779 0.00251 -0.00735 0.01477 -0.02429 83 4YZ 0.00111 0.01623 -0.00118 -0.00476 -0.00336 84 10 H 1S -0.06897 -0.07659 0.05930 -0.02483 0.12950 85 2S -0.25755 -0.03264 -0.21482 0.05797 -0.04960 86 11 H 1S -0.04492 0.11383 -0.06257 0.00738 -0.11362 87 2S -0.28599 -0.09334 0.03035 -0.03073 0.04432 88 12 C 1S -0.05513 -0.00113 -0.01134 0.00270 0.00002 89 2S -0.01997 -0.05975 0.00338 -0.03141 -0.02586 90 2PX -0.10089 0.13091 0.11113 0.09583 -0.10959 91 2PY -0.03744 -0.13581 0.20414 0.18389 -0.18494 92 2PZ 0.04929 0.07617 -0.06184 -0.08309 -0.07396 93 3S 1.77133 0.12262 0.10756 -0.00966 0.18516 94 3PX -1.19950 -0.12361 0.31817 -0.10222 0.06935 95 3PY 0.28947 0.11891 1.16079 -0.16169 0.20119 96 3PZ 1.29964 -0.12799 0.01352 0.13427 0.09841 97 4XX -0.01215 0.02857 0.02013 -0.00501 -0.00667 98 4YY 0.00252 -0.02828 -0.00833 0.02649 -0.03809 99 4ZZ 0.00424 -0.01171 -0.01228 -0.02124 0.04463 100 4XY 0.00208 -0.01468 0.00867 -0.00408 0.02391 101 4XZ 0.02779 0.00252 0.00738 0.01477 -0.02431 102 4YZ 0.00110 -0.01623 -0.00117 0.00475 0.00337 103 13 H 1S 0.04496 0.11382 0.06261 0.00734 -0.11363 104 2S 0.28595 -0.09331 -0.03041 -0.03074 0.04431 105 14 H 1S 0.06893 -0.07655 -0.05931 -0.02480 0.12949 106 2S 0.25757 -0.03260 0.21481 0.05785 -0.04957 107 15 C 1S 0.00000 0.00507 0.00000 0.00298 0.01419 108 2S 0.00000 -0.28774 -0.00008 -0.24093 -0.11608 109 2PX -0.00001 -0.37679 -0.00014 -0.46275 -0.23485 110 2PY 0.07963 -0.00003 0.21610 -0.00008 0.00006 111 2PZ 0.00000 0.16373 0.00001 -0.04644 -0.07760 112 3S 0.00000 0.77692 0.00020 0.56223 0.14341 113 3PX 0.00001 0.81107 0.00033 1.06140 0.33913 114 3PY -0.00702 0.00006 -0.25588 0.00010 -0.00012 115 3PZ 0.00003 -0.35863 -0.00001 0.13598 0.27212 116 4XX 0.00000 -0.02731 0.00000 0.00532 0.01895 117 4YY 0.00000 0.04092 0.00001 0.01631 0.01107 118 4ZZ 0.00000 -0.00172 -0.00001 -0.02062 -0.01367 119 4XY -0.00517 0.00000 -0.01082 0.00000 0.00000 120 4XZ 0.00000 0.00234 0.00001 0.03194 0.00194 121 4YZ 0.00291 0.00000 -0.00304 0.00000 0.00000 122 16 C 1S -0.01374 -0.00813 -0.01266 0.00985 0.01874 123 2S 0.03209 -0.19206 0.08237 0.04564 -0.10560 124 2PX -0.05426 -0.08913 -0.13666 -0.15301 0.04681 125 2PY -0.01516 -0.31212 -0.03322 0.03257 0.15513 126 2PZ 0.00708 0.19943 0.03003 -0.18410 -0.25125 127 3S 0.22169 0.04026 -0.02823 -0.00036 0.07819 128 3PX 0.07282 0.10079 0.13432 0.26855 -0.00672 129 3PY 0.00496 0.39979 -0.15573 -0.11756 -0.13895 130 3PZ -0.00628 -0.28633 -0.04609 0.14219 0.28006 131 4XX 0.00092 0.01305 0.01044 0.01253 -0.01139 132 4YY 0.00052 -0.06762 0.00205 0.00047 -0.00391 133 4ZZ -0.00005 0.01001 -0.00933 0.00678 0.01965 134 4XY -0.00125 0.00023 -0.00384 -0.00750 0.01783 135 4XZ 0.00356 0.03392 0.00250 -0.01448 -0.01266 136 4YZ 0.00073 0.00279 0.00340 0.01020 -0.00186 137 17 C 1S 0.01374 -0.00813 0.01266 0.00985 0.01873 138 2S -0.03209 -0.19206 -0.08235 0.04568 -0.10561 139 2PX 0.05429 -0.08907 0.13658 -0.15309 0.04674 140 2PY -0.01518 0.31209 -0.03316 -0.03254 -0.15507 141 2PZ -0.00713 0.19946 -0.03009 -0.18407 -0.25126 142 3S -0.22172 0.04045 0.02821 -0.00048 0.07831 143 3PX -0.07280 0.10061 -0.13416 0.26866 -0.00653 144 3PY 0.00496 -0.39994 -0.15576 0.11772 0.13887 145 3PZ 0.00631 -0.28625 0.04609 0.14213 0.28011 146 4XX -0.00093 0.01306 -0.01043 0.01253 -0.01140 147 4YY -0.00052 -0.06762 -0.00206 0.00047 -0.00391 148 4ZZ 0.00005 0.01001 0.00934 0.00677 0.01965 149 4XY -0.00125 -0.00023 -0.00383 0.00750 -0.01784 150 4XZ -0.00356 0.03391 -0.00250 -0.01448 -0.01265 151 4YZ 0.00073 -0.00280 0.00340 -0.01021 0.00185 152 18 H 1S 0.00000 0.03606 -0.00002 -0.06195 -0.02969 153 2S -0.00001 0.02045 -0.00001 -0.03640 -0.12337 154 19 H 1S -0.02025 -0.12544 -0.04235 0.08174 0.11493 155 2S -0.14685 0.00095 -0.22681 -0.14809 0.09050 156 20 H 1S 0.02027 -0.12542 0.04237 0.08171 0.11493 157 2S 0.14685 0.00105 0.22672 -0.14824 0.09052 158 21 H 1S 0.00001 -0.00251 0.00005 0.19723 0.08020 159 2S 0.00000 0.02737 0.00005 0.20378 0.12773 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 161 2S -0.03214 -0.00216 -0.01294 0.08494 0.06227 162 2PX -0.06332 -0.10439 -0.05503 -0.05977 -0.02798 163 2PY 0.01036 0.06618 0.01698 0.04710 0.10930 164 2PZ 0.00575 0.02802 0.03817 -0.08031 -0.14348 165 3S 0.00766 -0.31764 -0.07927 -0.41185 -0.20957 166 3PX -0.03928 0.07202 -0.01409 -0.03379 -0.02314 167 3PY 0.00048 -0.28070 -0.00126 -0.14216 -0.05484 168 3PZ 0.02360 0.03020 0.01575 -0.09146 -0.03178 169 4XX -0.00494 0.03484 -0.00566 0.01421 -0.00663 170 4YY -0.01062 -0.06146 -0.00716 -0.01549 -0.00576 171 4ZZ -0.00236 0.03797 0.01305 0.04760 0.01190 172 4XY 0.00460 0.02823 0.02221 0.02600 0.00349 173 4XZ 0.00106 0.00412 -0.00737 0.01174 0.03731 174 4YZ -0.00453 -0.01169 -0.01164 -0.00595 0.00326 175 23 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 176 2S 0.03216 -0.00214 0.01299 0.08492 0.06225 177 2PX 0.06333 -0.10439 0.05499 -0.05981 -0.02799 178 2PY 0.01036 -0.06619 0.01696 -0.04711 -0.10924 179 2PZ -0.00577 0.02800 -0.03820 -0.08030 -0.14348 180 3S -0.00765 -0.31779 0.07902 -0.41189 -0.20945 181 3PX 0.03929 0.07201 0.01408 -0.03378 -0.02317 182 3PY 0.00047 0.28073 -0.00115 0.14217 0.05482 183 3PZ -0.02362 0.03025 -0.01580 -0.09143 -0.03179 184 4XX 0.00494 0.03484 0.00568 0.01420 -0.00663 185 4YY 0.01062 -0.06146 0.00715 -0.01550 -0.00576 186 4ZZ 0.00236 0.03798 -0.01302 0.04761 0.01189 187 4XY 0.00460 -0.02823 0.02219 -0.02602 -0.00349 188 4XZ -0.00106 0.00412 0.00738 0.01173 0.03730 189 4YZ -0.00453 0.01167 -0.01164 0.00595 -0.00326 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S -0.00563 0.00197 -0.00158 -0.01614 -0.03648 2 2S 0.24041 0.12052 0.02483 0.08108 -0.12748 3 2PX 0.24223 0.12702 -0.08498 0.17301 -0.16633 4 2PY 0.09147 0.12654 -0.01590 -0.25042 0.29905 5 2PZ -0.05659 0.02612 -0.08682 -0.04486 0.04126 6 3S -0.30110 -0.10698 0.15460 -0.03406 0.75113 7 3PX -0.16676 -0.13500 0.20820 -0.08708 0.26194 8 3PY -0.12924 -0.17932 -0.16465 0.26648 -0.29115 9 3PZ 0.14547 -0.02263 -0.23859 -0.02255 -0.61178 10 4XX -0.00140 -0.00624 0.00006 0.00764 0.02764 11 4YY 0.04610 0.03435 0.00231 -0.01843 -0.06992 12 4ZZ -0.01634 0.00037 0.00635 0.00427 -0.01067 13 4XY 0.00379 0.00184 0.00230 0.02933 0.00354 14 4XZ 0.00865 0.01230 0.00539 -0.01519 0.02862 15 4YZ 0.03570 0.00753 0.00002 -0.03008 -0.00754 16 2 C 1S -0.00563 0.00197 0.00158 -0.01615 0.03646 17 2S 0.24043 0.12053 -0.02495 0.08097 0.12736 18 2PX 0.24226 0.12712 0.08487 0.17279 0.16656 19 2PY -0.09145 -0.12656 -0.01587 0.25022 0.29925 20 2PZ -0.05659 0.02616 0.08681 -0.04484 -0.04121 21 3S -0.30128 -0.10694 -0.15447 -0.03376 -0.75125 22 3PX -0.16679 -0.13508 -0.20808 -0.08690 -0.26208 23 3PY 0.12917 0.17922 -0.16473 -0.26639 -0.29139 24 3PZ 0.14564 -0.02259 0.23858 -0.02269 0.61185 25 4XX -0.00140 -0.00623 -0.00005 0.00764 -0.02763 26 4YY 0.04611 0.03435 -0.00233 -0.01847 0.06989 27 4ZZ -0.01634 0.00036 -0.00636 0.00428 0.01066 28 4XY -0.00379 -0.00183 0.00231 -0.02933 0.00352 29 4XZ 0.00864 0.01230 -0.00540 -0.01517 -0.02860 30 4YZ -0.03570 -0.00753 0.00002 0.03008 -0.00750 31 3 C 1S 0.00179 0.00641 -0.01238 0.03623 0.00190 32 2S 0.08205 0.08049 0.01305 -0.00536 0.09624 33 2PX 0.14746 -0.04199 0.06970 0.05090 0.06589 34 2PY -0.00075 -0.05710 -0.00180 0.18353 0.07632 35 2PZ 0.09227 -0.06527 0.01905 0.08050 0.33016 36 3S 0.22454 -0.11346 0.40040 0.12202 0.98731 37 3PX -0.20514 0.20534 -0.15658 -0.10515 -0.16709 38 3PY -0.25381 0.02763 -0.21097 -0.21944 -0.74847 39 3PZ -0.09962 0.20484 0.23163 -0.34048 -0.27262 40 4XX 0.01059 0.00344 0.00586 -0.03066 -0.03513 41 4YY -0.03744 0.00003 -0.00461 0.05794 0.03438 42 4ZZ 0.04554 0.02366 -0.00110 0.01563 0.03991 43 4XY -0.02720 -0.00450 -0.01739 -0.03781 -0.04098 44 4XZ -0.03809 -0.01302 -0.00014 -0.04586 -0.04321 45 4YZ 0.00364 0.02368 0.00347 -0.01377 0.00830 46 4 C 1S 0.00180 0.00641 0.01238 0.03624 -0.00188 47 2S 0.08202 0.08047 -0.01309 -0.00531 -0.09637 48 2PX 0.14740 -0.04209 -0.06965 0.05107 -0.06582 49 2PY 0.00075 0.05711 -0.00179 -0.18364 0.07607 50 2PZ 0.09224 -0.06527 -0.01905 0.08068 -0.33019 51 3S 0.22434 -0.11358 -0.40039 0.12251 -0.98694 52 3PX -0.20504 0.20556 0.15645 -0.10538 0.16690 53 3PY 0.25368 -0.02767 -0.21107 0.21991 -0.74793 54 3PZ -0.09967 0.20482 -0.23165 -0.34088 0.27264 55 4XX 0.01060 0.00344 -0.00585 -0.03068 0.03510 56 4YY -0.03745 0.00003 0.00460 0.05796 -0.03433 57 4ZZ 0.04554 0.02365 0.00109 0.01566 -0.03992 58 4XY 0.02719 0.00449 -0.01740 0.03785 -0.04098 59 4XZ -0.03809 -0.01301 0.00015 -0.04590 0.04319 60 4YZ -0.00365 -0.02368 0.00348 0.01378 0.00830 61 5 H 1S -0.12793 -0.05377 0.01342 0.12751 -0.16210 62 2S 0.09599 0.02647 0.10862 -0.04060 0.09921 63 6 H 1S -0.12792 -0.05379 -0.01342 0.12744 0.16216 64 2S 0.09596 0.02647 -0.10863 -0.04062 -0.09930 65 7 H 1S -0.12420 -0.02841 -0.01483 0.33753 0.17968 66 2S 0.21039 0.09014 0.04625 -0.05260 0.22152 67 8 H 1S -0.12422 -0.02842 0.01480 0.33767 -0.17945 68 2S 0.21034 0.09016 -0.04633 -0.05248 -0.22145 69 9 C 1S -0.00372 -0.00176 0.00776 -0.00967 -0.00365 70 2S 0.16900 0.03775 -0.02050 0.09814 0.18364 71 2PX -0.24016 0.03380 -0.04981 -0.27594 -0.23639 72 2PY -0.06811 0.12030 0.04398 0.26247 -0.02339 73 2PZ 0.31596 0.21610 0.03895 0.08061 0.24414 74 3S -0.22591 -0.07155 -0.06303 -0.35878 -0.84414 75 3PX 0.27789 -0.07962 0.11517 0.36303 0.57252 76 3PY 0.09030 -0.17317 0.08172 -0.35866 0.36808 77 3PZ -0.34671 -0.29599 -0.08841 -0.02467 -0.63998 78 4XX 0.00583 0.04766 -0.01011 0.00007 0.01470 79 4YY 0.03997 -0.01685 0.00314 -0.02775 -0.00233 80 4ZZ -0.01974 -0.02367 0.00548 0.01840 -0.00924 81 4XY -0.00558 0.01682 0.00018 0.01247 0.00698 82 4XZ -0.02069 0.00014 -0.00985 0.00232 0.00233 83 4YZ 0.01689 0.03141 0.00036 -0.03901 -0.00756 84 10 H 1S -0.14562 -0.15825 0.01569 0.11128 -0.09409 85 2S 0.08334 0.04406 0.01415 0.02273 -0.12922 86 11 H 1S -0.01798 0.14796 -0.02517 0.01412 0.05040 87 2S 0.03863 -0.08089 0.01903 -0.02941 -0.08266 88 12 C 1S -0.00372 -0.00176 -0.00776 -0.00967 0.00365 89 2S 0.16898 0.03774 0.02046 0.09820 -0.18359 90 2PX -0.24023 0.03386 0.04981 -0.27617 0.23626 91 2PY 0.06811 -0.12020 0.04399 -0.26258 -0.02330 92 2PZ 0.31586 0.21608 -0.03909 0.08076 -0.24400 93 3S -0.22585 -0.07156 0.06312 -0.35916 0.84413 94 3PX 0.27794 -0.07975 -0.11520 0.36349 -0.57238 95 3PY -0.09027 0.17314 0.08170 0.35872 0.36781 96 3PZ -0.34657 -0.29602 0.08861 -0.02506 0.63971 97 4XX 0.00585 0.04767 0.01008 0.00006 -0.01473 98 4YY 0.03997 -0.01687 -0.00314 -0.02774 0.00236 99 4ZZ -0.01976 -0.02367 -0.00546 0.01839 0.00924 100 4XY 0.00558 -0.01681 0.00020 -0.01246 0.00696 101 4XZ -0.02068 0.00017 0.00985 0.00231 -0.00235 102 4YZ -0.01690 -0.03141 0.00037 0.03902 -0.00752 103 13 H 1S -0.01792 0.14800 0.02509 0.01414 -0.05042 104 2S 0.03863 -0.08090 -0.01897 -0.02936 0.08262 105 14 H 1S -0.14565 -0.15826 -0.01561 0.11123 0.09413 106 2S 0.08334 0.04405 -0.01416 0.02265 0.12914 107 15 C 1S 0.01481 -0.02373 0.00001 -0.00488 -0.00001 108 2S -0.12837 0.14511 -0.00004 0.04262 0.00007 109 2PX -0.25251 0.23386 -0.00007 -0.00948 0.00012 110 2PY 0.00001 -0.00019 -0.84184 -0.00011 -0.01992 111 2PZ 0.11952 -0.27311 0.00003 -0.17864 -0.00017 112 3S 0.19945 -0.25616 0.00005 -0.05976 -0.00011 113 3PX 0.42880 -0.21391 0.00005 -0.01932 -0.00047 114 3PY -0.00001 0.00033 1.45707 0.00015 0.06923 115 3PZ -0.20567 0.57007 -0.00008 0.50290 0.00054 116 4XX -0.00479 0.01347 0.00000 0.00464 0.00001 117 4YY 0.03158 -0.02819 0.00001 -0.01604 -0.00002 118 4ZZ 0.00025 -0.02571 0.00000 -0.00239 -0.00001 119 4XY 0.00000 0.00002 0.07800 0.00001 -0.00726 120 4XZ -0.00653 0.03321 -0.00001 0.01472 -0.00001 121 4YZ 0.00000 -0.00001 -0.03732 0.00000 0.01227 122 16 C 1S 0.01560 -0.00734 -0.05308 0.00441 -0.01017 123 2S 0.06296 0.23119 0.12342 0.14747 -0.21245 124 2PX 0.21093 -0.38940 -0.16928 0.11900 -0.05100 125 2PY 0.15266 0.00982 0.03924 -0.07917 0.12200 126 2PZ 0.00136 -0.07387 0.09135 0.01543 -0.24522 127 3S 0.01010 -0.29935 1.13751 -0.44974 0.77817 128 3PX -0.16773 0.49297 -0.11981 -0.18266 -0.01636 129 3PY -0.29024 0.00575 0.91175 0.28418 0.03932 130 3PZ -0.11906 0.05460 0.34776 -0.00802 0.69128 131 4XX 0.00590 -0.01554 -0.01095 -0.02032 0.00932 132 4YY 0.01910 0.03915 0.00175 0.01230 -0.02747 133 4ZZ 0.00676 -0.00920 -0.00146 0.03425 -0.00807 134 4XY 0.01447 -0.04168 0.01515 0.02008 0.00521 135 4XZ -0.01460 -0.00764 0.02099 -0.00392 -0.00568 136 4YZ -0.01267 0.03250 -0.01290 0.03675 0.00158 137 17 C 1S 0.01560 -0.00732 0.05309 0.00442 0.01016 138 2S 0.06300 0.23110 -0.12358 0.14736 0.21233 139 2PX 0.21096 -0.38917 0.16951 0.11873 0.05121 140 2PY -0.15265 -0.00989 0.03919 0.07926 0.12220 141 2PZ 0.00136 -0.07388 -0.09136 0.01530 0.24511 142 3S 0.00999 -0.29970 -1.13724 -0.44970 -0.77845 143 3PX -0.16782 0.49272 0.11951 -0.18195 0.01586 144 3PY 0.29024 -0.00546 0.91191 -0.28399 0.03872 145 3PZ -0.11912 0.05448 -0.34765 -0.00776 -0.69104 146 4XX 0.00590 -0.01553 0.01096 -0.02033 -0.00935 147 4YY 0.01910 0.03914 -0.00176 0.01231 0.02744 148 4ZZ 0.00677 -0.00919 0.00145 0.03422 0.00812 149 4XY -0.01447 0.04169 0.01512 -0.02008 0.00517 150 4XZ -0.01460 -0.00765 -0.02099 -0.00392 0.00570 151 4YZ 0.01268 -0.03250 -0.01287 -0.03677 0.00157 152 18 H 1S 0.04567 -0.16922 0.00005 -0.05858 -0.00010 153 2S 0.04778 -0.08222 0.00003 -0.22651 -0.00030 154 19 H 1S -0.02057 0.11910 -0.06606 0.15076 -0.02222 155 2S -0.14223 -0.07751 0.44081 0.11706 0.13785 156 20 H 1S -0.02058 0.11916 0.06596 0.15080 0.02230 157 2S -0.14224 -0.07759 -0.44077 0.11694 -0.13744 158 21 H 1S 0.01007 0.13734 -0.00004 0.04850 -0.00006 159 2S 0.06574 0.09265 -0.00003 0.11421 0.00000 160 22 O 1S -0.00684 0.00077 0.01247 -0.00456 0.00378 161 2S 0.08040 -0.16962 -0.09218 -0.00831 -0.00558 162 2PX -0.01583 -0.07261 0.00406 -0.00794 0.01595 163 2PY 0.16022 -0.18237 -0.28454 -0.08658 0.04975 164 2PZ -0.04336 -0.03373 0.05232 -0.04932 -0.06447 165 3S -0.26631 0.62490 0.39541 0.15549 -0.27039 166 3PX 0.03662 0.03180 -0.30859 0.04030 -0.14023 167 3PY -0.07394 0.20182 0.03552 0.04244 -0.05905 168 3PZ 0.04992 -0.15965 0.11018 -0.07105 0.05624 169 4XX 0.01498 -0.04568 0.02724 0.00300 -0.02930 170 4YY -0.01478 -0.00488 0.00372 0.00238 0.00241 171 4ZZ 0.01617 -0.05296 -0.02123 -0.01113 0.00322 172 4XY 0.00091 0.00520 -0.06193 0.00505 -0.01652 173 4XZ 0.02741 -0.04384 -0.04618 -0.00007 0.02624 174 4YZ 0.00168 -0.00882 0.01958 0.00625 -0.00077 175 23 O 1S -0.00684 0.00077 -0.01247 -0.00457 -0.00378 176 2S 0.08040 -0.16957 0.09228 -0.00829 0.00548 177 2PX -0.01583 -0.07258 -0.00402 -0.00798 -0.01592 178 2PY -0.16021 0.18222 -0.28468 0.08653 0.04987 179 2PZ -0.04337 -0.03376 -0.05235 -0.04932 0.06436 180 3S -0.26628 0.62458 -0.39578 0.15544 0.27078 181 3PX 0.03664 0.03194 0.30856 0.04031 0.14023 182 3PY 0.07393 -0.20174 0.03563 -0.04244 -0.05912 183 3PZ 0.04994 -0.15969 -0.11008 -0.07114 -0.05628 184 4XX 0.01499 -0.04570 -0.02722 0.00299 0.02927 185 4YY -0.01478 -0.00488 -0.00371 0.00238 -0.00241 186 4ZZ 0.01616 -0.05295 0.02126 -0.01111 -0.00326 187 4XY -0.00092 -0.00522 -0.06192 -0.00507 -0.01650 188 4XZ 0.02741 -0.04380 0.04620 -0.00008 -0.02623 189 4YZ -0.00168 0.00883 0.01957 -0.00624 -0.00078 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.00573 0.03421 -0.03173 0.01265 -0.05546 2 2S 0.12949 -0.03408 -0.25535 0.05687 0.18080 3 2PX -0.27856 -0.22407 -0.28198 -0.07759 0.04383 4 2PY 0.05210 0.00489 -0.17029 0.15606 0.20105 5 2PZ -0.11101 -0.03194 -0.37523 0.06258 -0.11232 6 3S 0.08490 -0.46086 0.36789 -0.53625 -0.25859 7 3PX 0.24732 0.02248 0.26715 -0.01730 0.05754 8 3PY -0.07655 0.24458 0.10800 -0.23226 -0.45523 9 3PZ -0.01363 0.70384 0.43461 0.23743 -0.19068 10 4XX -0.00723 -0.01970 0.00896 -0.02718 0.03744 11 4YY 0.02012 0.00668 -0.04866 0.03030 -0.04946 12 4ZZ 0.01916 0.03026 -0.06213 0.00616 -0.02546 13 4XY -0.00813 0.00554 -0.03207 0.00824 0.00423 14 4XZ -0.02571 0.00224 0.07267 0.02850 0.02728 15 4YZ 0.00021 0.00214 -0.00732 -0.02142 -0.01832 16 2 C 1S 0.00584 -0.03421 -0.03174 0.01267 0.05546 17 2S 0.12949 0.03431 -0.25534 0.05682 -0.18080 18 2PX -0.27898 0.22339 -0.28207 -0.07765 -0.04377 19 2PY -0.05184 0.00496 0.17026 -0.15610 0.20105 20 2PZ -0.11112 0.03161 -0.37527 0.06264 0.11232 21 3S 0.08325 0.46111 0.36786 -0.53632 0.25877 22 3PX 0.24719 -0.02186 0.26724 -0.01733 -0.05755 23 3PY 0.07578 0.24457 -0.10795 0.23196 -0.45526 24 3PZ -0.01154 -0.70383 0.43466 0.23778 0.19058 25 4XX -0.00730 0.01969 0.00897 -0.02719 -0.03744 26 4YY 0.02019 -0.00667 -0.04867 0.03029 0.04946 27 4ZZ 0.01924 -0.03022 -0.06213 0.00617 0.02546 28 4XY 0.00812 0.00554 0.03206 -0.00823 0.00424 29 4XZ -0.02573 -0.00230 0.07268 0.02849 -0.02728 30 4YZ -0.00022 0.00218 0.00732 0.02141 -0.01834 31 3 C 1S 0.00889 0.00933 0.02909 -0.02170 -0.02629 32 2S 0.08552 -0.05736 -0.18627 -0.03479 0.02396 33 2PX -0.02857 0.31446 0.00972 -0.32416 -0.16983 34 2PY -0.08473 0.13225 0.06475 0.14507 -0.05265 35 2PZ 0.07141 -0.07098 -0.13894 -0.12565 0.36226 36 3S -0.15562 -0.30052 0.35857 0.46940 -0.01190 37 3PX 0.07512 -0.28574 -0.07158 0.30990 0.15379 38 3PY 0.26279 0.03667 -0.04292 -0.97350 0.04421 39 3PZ -0.24075 -0.54013 -0.00878 0.40656 -0.12402 40 4XX -0.00090 0.00087 0.00582 -0.01250 0.01639 41 4YY 0.00430 -0.01007 -0.03165 0.02121 -0.03422 42 4ZZ 0.01255 0.00561 0.03950 -0.02514 -0.01697 43 4XY -0.02280 -0.02069 0.02105 0.01568 0.01089 44 4XZ -0.01226 -0.00585 -0.05174 -0.02293 0.04420 45 4YZ 0.00254 -0.01000 -0.01165 0.02275 0.01009 46 4 C 1S 0.00891 -0.00929 0.02908 -0.02169 0.02629 47 2S 0.08533 0.05747 -0.18624 -0.03485 -0.02391 48 2PX -0.02784 -0.31455 0.00977 -0.32418 0.16993 49 2PY 0.08447 0.13229 -0.06474 -0.14512 -0.05254 50 2PZ 0.07098 0.07111 -0.13890 -0.12580 -0.36224 51 3S -0.15709 0.30033 0.35855 0.46939 0.01168 52 3PX 0.07452 0.28583 -0.07169 0.30999 -0.15393 53 3PY -0.26347 0.03623 0.04294 0.97359 0.04386 54 3PZ -0.24173 0.53946 -0.00882 0.40623 0.12392 55 4XX -0.00086 -0.00088 0.00583 -0.01252 -0.01638 56 4YY 0.00425 0.01012 -0.03165 0.02123 0.03420 57 4ZZ 0.01253 -0.00559 0.03950 -0.02513 0.01698 58 4XY 0.02282 -0.02062 -0.02104 -0.01567 0.01089 59 4XZ -0.01225 0.00579 -0.05174 -0.02295 -0.04420 60 4YZ -0.00251 -0.00999 0.01165 -0.02275 0.01010 61 5 H 1S 0.05382 0.07894 -0.31626 0.09189 -0.17410 62 2S 0.01691 -0.21880 -0.00293 -0.11500 0.10990 63 6 H 1S 0.05415 -0.07874 -0.31628 0.09193 0.17402 64 2S 0.01632 0.21878 -0.00294 -0.11512 -0.10982 65 7 H 1S 0.04963 0.01798 -0.06015 0.04092 -0.15381 66 2S -0.08895 -0.05274 0.08310 0.42047 0.05199 67 8 H 1S 0.04955 -0.01765 -0.06015 0.04099 0.15375 68 2S -0.08926 0.05249 0.08311 0.42048 -0.05209 69 9 C 1S -0.00589 0.00317 -0.01173 0.00304 -0.02001 70 2S 0.00930 -0.03722 0.07003 0.06126 0.05907 71 2PX -0.01166 -0.09701 -0.13852 -0.11838 0.17767 72 2PY 0.27872 0.02776 0.09683 -0.27446 -0.27654 73 2PZ -0.03303 0.05757 0.14590 0.15842 -0.13698 74 3S -0.24865 0.11821 -0.03665 0.09665 -0.38047 75 3PX 0.02105 0.28227 0.27179 0.31566 -0.48848 76 3PY -0.49855 -0.34431 -0.07033 0.64314 0.55996 77 3PZ 0.09920 -0.11629 -0.24104 -0.47746 0.39469 78 4XX 0.01871 -0.01554 0.00731 -0.02498 -0.00747 79 4YY -0.05389 0.00788 0.01428 0.06544 -0.03103 80 4ZZ 0.01852 0.00042 -0.01550 -0.01609 0.01499 81 4XY -0.01111 -0.00927 -0.01495 0.03492 0.00993 82 4XZ 0.01943 -0.01844 -0.00465 -0.02932 0.03333 83 4YZ 0.00125 0.00667 0.01440 -0.03398 -0.00649 84 10 H 1S 0.05007 -0.00906 -0.15018 -0.03699 0.02390 85 2S 0.05594 0.08839 -0.01946 -0.23079 -0.03215 86 11 H 1S 0.04366 -0.01056 -0.09632 -0.10367 -0.02484 87 2S -0.00642 0.09278 -0.08771 -0.14010 0.04385 88 12 C 1S -0.00588 -0.00319 -0.01173 0.00304 0.02000 89 2S 0.00903 0.03728 0.07002 0.06138 -0.05908 90 2PX -0.01165 0.09682 -0.13852 -0.11861 -0.17764 91 2PY -0.27889 0.02697 -0.09684 0.27458 -0.27658 92 2PZ -0.03302 -0.05762 0.14592 0.15843 0.13693 93 3S -0.24754 -0.11896 -0.03666 0.09626 0.38056 94 3PX 0.02111 -0.28198 0.27186 0.31634 0.48841 95 3PY 0.49979 -0.34299 0.07028 -0.64326 0.56007 96 3PZ 0.09938 0.11653 -0.24100 -0.47764 -0.39453 97 4XX 0.01864 0.01556 0.00731 -0.02496 0.00748 98 4YY -0.05386 -0.00802 0.01428 0.06543 0.03102 99 4ZZ 0.01853 -0.00035 -0.01550 -0.01610 -0.01499 100 4XY 0.01115 -0.00926 0.01495 -0.03494 0.00996 101 4XZ 0.01938 0.01849 -0.00465 -0.02933 -0.03332 102 4YZ -0.00126 0.00670 -0.01440 0.03397 -0.00650 103 13 H 1S 0.04359 0.01064 -0.09631 -0.10370 0.02476 104 2S -0.00609 -0.09281 -0.08773 -0.14019 -0.04378 105 14 H 1S 0.05014 0.00925 -0.15020 -0.03702 -0.02386 106 2S 0.05631 -0.08822 -0.01944 -0.23091 0.03216 107 15 C 1S 0.01339 0.00002 -0.00393 0.00911 0.00000 108 2S -0.13393 -0.00017 0.01476 -0.00604 0.00000 109 2PX -0.31967 -0.00041 0.04695 -0.11430 0.00003 110 2PY -0.00035 0.28184 -0.00001 -0.00005 0.00407 111 2PZ 0.28015 0.00035 -0.03448 0.08444 -0.00003 112 3S 0.20421 0.00024 0.07412 -0.04480 0.00003 113 3PX 1.23010 0.00148 -0.08587 0.44172 -0.00009 114 3PY 0.00063 -0.46356 0.00000 0.00009 -0.04101 115 3PZ -0.95382 -0.00113 0.09765 -0.31131 0.00009 116 4XX -0.02724 -0.00003 -0.00285 -0.01225 0.00000 117 4YY 0.03110 0.00004 0.00298 -0.02450 0.00000 118 4ZZ 0.03339 0.00004 -0.00042 0.05074 -0.00001 119 4XY 0.00000 -0.00163 0.00000 0.00001 0.00913 120 4XZ 0.03159 0.00003 -0.00663 0.01388 0.00000 121 4YZ 0.00003 -0.02012 0.00000 -0.00001 0.00020 122 16 C 1S 0.01706 0.01936 -0.01706 0.00679 0.02229 123 2S 0.28982 0.05978 -0.03845 0.11543 0.01578 124 2PX -0.15221 -0.40995 -0.01952 0.05579 -0.07507 125 2PY 0.17164 -0.32139 -0.18692 -0.12290 -0.33189 126 2PZ 0.13835 0.13224 0.03313 0.06764 0.14269 127 3S -0.15899 -0.37742 -0.12927 -0.36417 0.14436 128 3PX 0.44073 1.05172 0.00350 0.00394 0.25006 129 3PY -0.46852 0.06397 0.39696 0.31367 0.76174 130 3PZ -0.24956 -0.11214 0.04082 0.04635 -0.13350 131 4XX 0.01776 -0.03014 -0.01017 -0.01022 -0.04523 132 4YY 0.04847 0.05345 -0.02622 -0.00997 0.06452 133 4ZZ -0.02171 -0.02941 -0.00096 0.03994 -0.00358 134 4XY -0.03360 0.00076 -0.00222 -0.00514 0.00137 135 4XZ -0.02816 0.00442 0.00235 -0.01021 -0.00387 136 4YZ 0.02363 0.01279 -0.00916 0.05939 0.00983 137 17 C 1S 0.01711 -0.01932 -0.01706 0.00680 -0.02229 138 2S 0.29011 -0.05906 -0.03846 0.11542 -0.01579 139 2PX -0.15315 0.40976 -0.01954 0.05574 0.07502 140 2PY -0.17084 -0.32178 0.18697 0.12287 -0.33179 141 2PZ 0.13889 -0.13200 0.03314 0.06751 -0.14268 142 3S -0.16041 0.37691 -0.12906 -0.36447 -0.14446 143 3PX 0.44327 -1.05093 0.00351 0.00412 -0.25001 144 3PY 0.46839 0.06497 -0.39714 -0.31327 0.76156 145 3PZ -0.25039 0.11168 0.04098 0.04644 0.13348 146 4XX 0.01768 0.03017 -0.01018 -0.01020 0.04523 147 4YY 0.04861 -0.05333 -0.02621 -0.00997 -0.06453 148 4ZZ -0.02178 0.02938 -0.00096 0.03993 0.00358 149 4XY 0.03360 0.00082 0.00221 0.00514 0.00138 150 4XZ -0.02814 -0.00449 0.00235 -0.01020 0.00388 151 4YZ -0.02365 0.01270 0.00915 -0.05940 0.00983 152 18 H 1S 0.23745 0.00031 -0.02161 0.21992 -0.00005 153 2S 0.56470 0.00062 -0.08102 0.10695 -0.00004 154 19 H 1S 0.07978 0.11295 -0.04668 0.30008 0.19569 155 2S -0.34560 -0.08478 0.19248 0.04787 0.13948 156 20 H 1S 0.08005 -0.11262 -0.04665 0.30001 -0.19579 157 2S -0.34586 0.08401 0.19259 0.04775 -0.13941 158 21 H 1S 0.20353 0.00023 -0.03742 0.10419 -0.00002 159 2S 0.10947 0.00015 0.00857 0.05201 -0.00001 160 22 O 1S -0.00070 -0.00089 0.00392 -0.00281 -0.00559 161 2S 0.14455 0.07542 -0.02417 0.12859 0.01186 162 2PX -0.02938 -0.06681 -0.01762 0.02361 -0.08603 163 2PY 0.05417 -0.03359 -0.03973 -0.12469 -0.05804 164 2PZ 0.11922 0.08378 0.00201 0.03877 -0.05792 165 3S -0.41869 0.12109 0.05892 -0.22963 0.23289 166 3PX 0.02806 0.06896 0.02947 -0.00901 0.13490 167 3PY -0.09417 0.04895 -0.06802 -0.04127 0.00771 168 3PZ -0.04579 -0.16711 -0.01204 -0.04073 -0.02850 169 4XX 0.04431 0.04138 0.00667 0.04046 0.03514 170 4YY 0.01081 0.01303 -0.00891 0.03627 -0.01874 171 4ZZ 0.05718 0.04094 -0.00433 0.04198 -0.00243 172 4XY 0.02352 0.03594 0.00069 0.02320 0.00374 173 4XZ -0.02210 -0.05865 -0.01144 -0.00162 -0.02440 174 4YZ -0.01666 -0.02157 -0.00409 -0.00720 -0.00299 175 23 O 1S -0.00071 0.00088 0.00393 -0.00281 0.00559 176 2S 0.14474 -0.07501 -0.02415 0.12860 -0.01193 177 2PX -0.02954 0.06677 -0.01762 0.02361 0.08601 178 2PY -0.05405 -0.03371 0.03973 0.12464 -0.05802 179 2PZ 0.11947 -0.08352 0.00202 0.03880 0.05788 180 3S -0.41818 -0.12225 0.05883 -0.22970 -0.23267 181 3PX 0.02833 -0.06891 0.02943 -0.00901 -0.13484 182 3PY 0.09401 0.04919 0.06804 0.04127 0.00768 183 3PZ -0.04622 0.16701 -0.01203 -0.04076 0.02850 184 4XX 0.04443 -0.04126 0.00667 0.04045 -0.03515 185 4YY 0.01084 -0.01298 -0.00890 0.03627 0.01872 186 4ZZ 0.05728 -0.04080 -0.00432 0.04199 0.00241 187 4XY -0.02362 0.03588 -0.00069 -0.02321 0.00374 188 4XZ -0.02227 0.05862 -0.01145 -0.00162 0.02439 189 4YZ 0.01670 -0.02153 0.00409 0.00720 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.02707 0.01105 0.00307 0.00261 0.01281 2 2S -0.03192 0.07467 -0.11107 0.06394 -0.01145 3 2PX 0.20964 -0.42528 -0.03925 0.10108 0.28297 4 2PY -0.11670 -0.02751 -0.03268 0.01851 -0.22125 5 2PZ 0.17573 -0.32684 -0.09957 0.03108 0.05313 6 3S 0.27767 -0.34000 -0.06851 0.21046 0.31238 7 3PX -0.34108 0.67916 -0.04621 -0.30893 -0.49919 8 3PY 0.37543 -0.37667 -0.06246 -0.11399 0.00547 9 3PZ -0.24936 0.65714 0.30899 -0.15545 -0.61314 10 4XX -0.00580 -0.00643 0.00540 -0.00329 -0.00988 11 4YY 0.02393 -0.00064 -0.01210 0.01483 0.02903 12 4ZZ 0.01606 0.01298 -0.00243 0.00506 0.00716 13 4XY -0.00470 0.00628 -0.00836 0.00299 0.00716 14 4XZ -0.04812 0.00092 0.02598 -0.00398 -0.00670 15 4YZ -0.00862 -0.00425 -0.05507 0.02040 -0.01720 16 2 C 1S -0.02706 -0.01105 0.00309 0.00262 -0.01280 17 2S 0.03194 -0.07472 -0.11114 0.06390 0.01150 18 2PX -0.20963 0.42529 -0.03939 0.10133 -0.28316 19 2PY -0.11676 -0.02754 0.03273 -0.01830 -0.22134 20 2PZ -0.17569 0.32679 -0.09958 0.03114 -0.05321 21 3S -0.27789 0.33990 -0.06801 0.21084 -0.31272 22 3PX 0.34103 -0.67924 -0.04602 -0.30934 0.49911 23 3PY 0.37550 -0.37660 0.06218 0.11390 0.00568 24 3PZ 0.24948 -0.65699 0.30901 -0.15596 0.61356 25 4XX 0.00580 0.00644 0.00539 -0.00330 0.00987 26 4YY -0.02391 0.00064 -0.01209 0.01486 -0.02901 27 4ZZ -0.01605 -0.01299 -0.00240 0.00506 -0.00717 28 4XY -0.00471 0.00628 0.00836 -0.00300 0.00715 29 4XZ 0.04812 -0.00091 0.02596 -0.00398 0.00669 30 4YZ -0.00861 -0.00423 0.05506 -0.02040 -0.01715 31 3 C 1S 0.01397 -0.00842 0.01428 0.00264 0.00058 32 2S -0.21853 0.01748 -0.19789 -0.20497 0.02596 33 2PX -0.26833 -0.02131 0.00010 -0.60154 0.31936 34 2PY 0.18288 0.00753 0.29992 -0.00471 0.13175 35 2PZ -0.06296 -0.03478 0.04334 0.05530 0.20350 36 3S 0.74032 -0.24362 0.42968 0.65657 0.46680 37 3PX 0.39135 0.13892 0.38491 1.28430 -0.57581 38 3PY -0.61138 0.01699 -0.67377 0.02757 -0.44677 39 3PZ -0.24657 0.38569 0.09328 -0.44637 0.10133 40 4XX -0.00163 0.01036 -0.01113 0.01101 0.01414 41 4YY 0.01558 -0.00523 0.03445 -0.03788 -0.00750 42 4ZZ -0.01442 -0.00481 -0.01712 0.00588 0.01531 43 4XY 0.00391 -0.02113 0.01554 0.00186 -0.02190 44 4XZ -0.03870 0.02206 0.00298 -0.00526 -0.01397 45 4YZ 0.01261 0.02804 0.00586 0.01374 0.01524 46 4 C 1S -0.01398 0.00842 0.01428 0.00263 -0.00060 47 2S 0.21850 -0.01751 -0.19795 -0.20498 -0.02605 48 2PX 0.26823 0.02131 0.00020 -0.60128 -0.31969 49 2PY 0.18280 0.00746 -0.30006 0.00464 0.13153 50 2PZ 0.06300 0.03471 0.04321 0.05536 -0.20360 51 3S -0.74010 0.24374 0.43021 0.65684 -0.46610 52 3PX -0.39122 -0.13878 0.38489 1.28377 0.57652 53 3PY -0.61102 0.01725 0.67442 -0.02732 -0.44577 54 3PZ 0.24666 -0.38544 0.09333 -0.44605 -0.10106 55 4XX 0.00163 -0.01036 -0.01114 0.01101 -0.01417 56 4YY -0.01558 0.00524 0.03446 -0.03788 0.00752 57 4ZZ 0.01441 0.00481 -0.01711 0.00588 -0.01531 58 4XY 0.00391 -0.02114 -0.01552 -0.00185 -0.02189 59 4XZ 0.03870 -0.02206 0.00296 -0.00526 0.01397 60 4YZ 0.01260 0.02804 -0.00586 -0.01375 0.01523 61 5 H 1S 0.12502 0.04825 0.07855 0.01074 0.11896 62 2S -0.07858 -0.20190 -0.22962 0.01104 0.02301 63 6 H 1S -0.12496 -0.04828 0.07863 0.01085 -0.11882 64 2S 0.07850 0.20182 -0.22968 0.01109 -0.02338 65 7 H 1S 0.00798 -0.11806 0.09498 -0.08243 -0.11907 66 2S 0.08416 0.02839 0.18081 0.03273 0.15578 67 8 H 1S -0.00797 0.11807 0.09501 -0.08251 0.11909 68 2S -0.08403 -0.02829 0.18103 0.03277 -0.15536 69 9 C 1S -0.03344 -0.01268 0.00232 -0.02057 -0.00225 70 2S 0.36318 0.14246 -0.06160 0.07658 0.02994 71 2PX -0.18179 -0.05323 0.11965 -0.02750 -0.17417 72 2PY -0.43153 -0.38024 0.03951 0.27254 -0.05972 73 2PZ 0.18935 0.00889 0.21916 0.14515 0.11643 74 3S -1.35453 -0.49368 -0.19830 -0.88297 -0.04555 75 3PX 0.73027 0.17902 -0.18263 0.18438 0.57220 76 3PY 1.10599 1.17796 -0.02606 -0.60401 0.56081 77 3PZ -0.70762 -0.22612 -0.55581 -0.47783 -0.48976 78 4XX 0.00854 0.02160 0.02301 -0.02160 0.01864 79 4YY -0.03529 -0.03474 -0.01659 -0.01566 -0.00760 80 4ZZ 0.01896 0.01539 -0.02915 0.00281 -0.01239 81 4XY 0.00599 0.00589 0.08188 0.00065 0.00121 82 4XZ 0.00446 -0.02043 0.01862 0.04492 -0.02132 83 4YZ -0.00853 0.00060 0.01215 -0.02206 0.00453 84 10 H 1S -0.08931 -0.09934 -0.11467 -0.01203 -0.17252 85 2S -0.27922 -0.27602 -0.11277 -0.12616 -0.24100 86 11 H 1S -0.16702 -0.09439 0.26511 -0.14317 0.00016 87 2S -0.29324 -0.23798 -0.07180 0.08456 -0.29289 88 12 C 1S 0.03344 0.01269 0.00232 -0.02057 0.00225 89 2S -0.36318 -0.14246 -0.06148 0.07659 -0.02995 90 2PX 0.18188 0.05334 0.11946 -0.02753 0.17418 91 2PY -0.43146 -0.38018 -0.03935 -0.27245 -0.05969 92 2PZ -0.18923 -0.00879 0.21921 0.14521 -0.11630 93 3S 1.35456 0.49368 -0.19891 -0.88296 0.04525 94 3PX -0.73051 -0.17932 -0.18180 0.18453 -0.57221 95 3PY 1.10576 1.17785 0.02544 0.60352 0.56072 96 3PZ 0.70722 0.22580 -0.55639 -0.47798 0.48910 97 4XX -0.00855 -0.02160 0.02304 -0.02158 -0.01865 98 4YY 0.03530 0.03474 -0.01662 -0.01567 0.00760 99 4ZZ -0.01897 -0.01539 -0.02913 0.00281 0.01238 100 4XY 0.00595 0.00585 -0.08187 -0.00066 0.00114 101 4XZ -0.00446 0.02043 0.01862 0.04489 0.02133 102 4YZ -0.00854 0.00058 -0.01216 0.02206 0.00455 103 13 H 1S 0.16703 0.09451 0.26504 -0.14310 0.00003 104 2S 0.29320 0.23793 -0.07202 0.08439 0.29270 105 14 H 1S 0.08923 0.09928 -0.11474 -0.01216 0.17245 106 2S 0.27918 0.27600 -0.11302 -0.12624 0.24080 107 15 C 1S 0.00000 0.00000 0.00619 -0.02053 -0.00001 108 2S 0.00000 -0.00001 -0.09205 -0.00951 0.00003 109 2PX 0.00000 0.00000 0.01957 -0.03797 -0.00009 110 2PY -0.01456 0.05928 -0.00002 0.00003 -0.04079 111 2PZ 0.00003 0.00004 0.15464 -0.04685 -0.00018 112 3S -0.00002 0.00000 0.06213 0.10417 0.00005 113 3PX -0.00003 -0.00002 -0.30951 -0.03025 0.00038 114 3PY 0.01167 -0.09543 0.00004 -0.00009 0.17811 115 3PZ -0.00007 -0.00013 -0.41105 0.24279 0.00058 116 4XX 0.00000 0.00000 0.00406 0.01177 0.00003 117 4YY -0.00001 0.00000 -0.02021 0.00829 0.00004 118 4ZZ 0.00001 0.00001 0.01101 -0.04668 -0.00006 119 4XY 0.00649 -0.01354 0.00000 0.00000 -0.00509 120 4XZ 0.00000 -0.00001 -0.05214 0.01092 0.00006 121 4YZ -0.00623 -0.00342 0.00000 0.00000 0.00594 122 16 C 1S 0.00301 -0.01236 0.01252 -0.01722 -0.00357 123 2S 0.14487 0.01087 -0.24293 -0.17812 -0.30949 124 2PX -0.25109 0.24592 0.00239 0.08640 0.33632 125 2PY 0.09193 0.03582 0.19384 0.05982 -0.35312 126 2PZ 0.00406 0.02756 -0.30355 0.10747 0.10842 127 3S -0.82824 0.15685 0.58330 0.73257 1.81418 128 3PX 0.69239 -0.66921 -0.20387 -0.10479 -0.96948 129 3PY -0.46503 -0.11385 -0.42034 -0.34506 1.05959 130 3PZ -0.46828 0.05543 0.52432 0.00354 0.36075 131 4XX 0.01584 0.02126 0.02834 0.00626 -0.02783 132 4YY -0.01912 -0.00451 -0.00310 -0.01199 0.05515 133 4ZZ 0.00199 -0.00772 -0.03119 -0.02418 -0.01516 134 4XY -0.00552 0.00003 0.01236 0.04184 0.01510 135 4XZ 0.01721 -0.01093 -0.01008 -0.00442 -0.00248 136 4YZ -0.00195 -0.00792 0.01283 -0.01986 -0.00174 137 17 C 1S -0.00301 0.01236 0.01251 -0.01722 0.00355 138 2S -0.14492 -0.01092 -0.24291 -0.17829 0.30954 139 2PX 0.25115 -0.24591 0.00237 0.08659 -0.33619 140 2PY 0.09194 0.03581 -0.19388 -0.05964 -0.35322 141 2PZ -0.00412 -0.02761 -0.30362 0.10752 -0.10826 142 3S 0.82831 -0.15674 0.58329 0.73369 -1.81368 143 3PX -0.69247 0.66920 -0.20387 -0.10538 0.96922 144 3PY -0.46511 -0.11382 0.42051 0.34436 1.06014 145 3PZ 0.46836 -0.05531 0.52459 0.00394 -0.36083 146 4XX -0.01584 -0.02125 0.02836 0.00624 0.02784 147 4YY 0.01911 0.00451 -0.00311 -0.01197 -0.05513 148 4ZZ -0.00199 0.00772 -0.03120 -0.02418 0.01512 149 4XY -0.00552 0.00003 -0.01236 -0.04184 0.01498 150 4XZ -0.01721 0.01093 -0.01009 -0.00443 0.00249 151 4YZ -0.00196 -0.00794 -0.01283 0.01986 -0.00169 152 18 H 1S 0.00004 0.00005 0.13358 -0.27278 -0.00032 153 2S 0.00000 0.00003 0.03667 0.00110 0.00001 154 19 H 1S -0.03768 -0.14251 0.09275 -0.15545 0.00460 155 2S -0.30784 0.04327 -0.05781 -0.10483 0.30462 156 20 H 1S 0.03776 0.14259 0.09269 -0.15538 -0.00504 157 2S 0.30783 -0.04328 -0.05780 -0.10457 -0.30445 158 21 H 1S -0.00002 -0.00002 -0.20244 -0.11891 0.00014 159 2S -0.00002 -0.00002 -0.17286 0.04201 0.00018 160 22 O 1S -0.00306 0.00532 0.00254 0.01048 0.00591 161 2S -0.08953 0.08653 0.03188 -0.03921 0.05295 162 2PX -0.07767 0.11959 0.13647 0.13295 0.06781 163 2PY -0.03028 0.05694 0.09916 0.07878 0.01616 164 2PZ -0.01281 0.13671 0.09677 0.01339 0.01191 165 3S 0.51411 -0.46022 -0.39344 -0.21350 -0.50783 166 3PX 0.13521 -0.12469 -0.21856 -0.22013 -0.19607 167 3PY 0.08222 -0.06046 -0.05734 -0.05992 -0.10757 168 3PZ -0.06453 -0.00464 0.05048 0.05636 0.12980 169 4XX -0.01616 0.00965 -0.03324 -0.01997 0.01822 170 4YY -0.02506 0.03830 0.02545 -0.01240 -0.00106 171 4ZZ -0.01864 0.02237 0.01077 0.00365 0.02304 172 4XY 0.00929 -0.00120 -0.00983 -0.00298 -0.02225 173 4XZ -0.01857 0.00570 0.04168 -0.00043 0.02490 174 4YZ -0.02211 0.01684 0.00349 0.02437 0.04003 175 23 O 1S 0.00306 -0.00532 0.00254 0.01048 -0.00589 176 2S 0.08957 -0.08650 0.03192 -0.03916 -0.05298 177 2PX 0.07771 -0.11956 0.13651 0.13299 -0.06773 178 2PY -0.03026 0.05695 -0.09918 -0.07876 0.01589 179 2PZ 0.01282 -0.13667 0.09679 0.01335 -0.01198 180 3S -0.51423 0.46009 -0.39364 -0.21385 0.50741 181 3PX -0.13525 0.12463 -0.21866 -0.22027 0.19581 182 3PY 0.08221 -0.06042 0.05734 0.05997 -0.10728 183 3PZ 0.06456 0.00464 0.05049 0.05648 -0.12982 184 4XX 0.01616 -0.00965 -0.03323 -0.01995 -0.01823 185 4YY 0.02509 -0.03829 0.02548 -0.01239 0.00100 186 4ZZ 0.01865 -0.02236 0.01078 0.00367 -0.02299 187 4XY 0.00929 -0.00120 0.00982 0.00299 -0.02223 188 4XZ 0.01858 -0.00569 0.04168 -0.00042 -0.02494 189 4YZ -0.02211 0.01685 -0.00349 -0.02439 0.03997 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76305 0.80486 0.81301 0.82474 1 1 C 1S 0.01221 -0.02004 0.02024 0.01431 0.00355 2 2S -0.02232 0.21876 -0.05087 -0.07756 -0.04111 3 2PX -0.22130 0.07109 -0.06546 -0.17878 0.09737 4 2PY 0.11382 -0.16087 0.17423 0.23614 0.00315 5 2PZ -0.05032 -0.20229 -0.02545 -0.05895 -0.06327 6 3S -0.27178 -0.95312 -0.57530 0.97432 -0.19829 7 3PX 0.17035 -0.23184 0.28363 0.25700 -0.19326 8 3PY -0.25389 0.45434 -0.64302 -0.65062 0.08904 9 3PZ 0.39477 0.45512 0.66264 -0.05474 0.20538 10 4XX -0.02253 0.02452 -0.00098 -0.04548 0.00857 11 4YY 0.01613 -0.00381 -0.02836 0.01699 -0.00642 12 4ZZ 0.00168 -0.02143 0.02642 0.02661 -0.00916 13 4XY 0.00061 0.02102 -0.00257 -0.02251 0.01102 14 4XZ -0.00213 -0.00216 -0.01638 -0.00747 -0.01046 15 4YZ -0.05013 -0.05557 -0.00009 0.02727 -0.02499 16 2 C 1S 0.01222 -0.02003 -0.02024 0.01429 0.00357 17 2S -0.02232 0.21871 0.05082 -0.07746 -0.04138 18 2PX -0.22097 0.07119 0.06552 -0.17877 0.09729 19 2PY -0.11365 0.16100 0.17430 -0.23597 -0.00288 20 2PZ -0.05021 -0.20231 0.02548 -0.05890 -0.06326 21 3S -0.27156 -0.95263 0.57487 0.97466 -0.19685 22 3PX 0.16975 -0.23204 -0.28373 0.25708 -0.19280 23 3PY 0.25386 -0.45444 -0.64330 0.64997 -0.08952 24 3PZ 0.39415 0.45490 -0.66258 -0.05547 0.20502 25 4XX -0.02254 0.02451 0.00100 -0.04547 0.00855 26 4YY 0.01615 -0.00379 0.02834 0.01701 -0.00639 27 4ZZ 0.00169 -0.02142 -0.02642 0.02660 -0.00917 28 4XY -0.00061 -0.02102 -0.00259 0.02251 -0.01102 29 4XZ -0.00213 -0.00216 0.01637 -0.00747 -0.01045 30 4YZ 0.05014 0.05557 -0.00006 -0.02726 0.02498 31 3 C 1S -0.01330 0.00257 0.01210 -0.01070 -0.00455 32 2S -0.02109 0.13453 -0.15473 0.27153 -0.12685 33 2PX 0.05410 -0.03460 -0.34002 0.02893 -0.08320 34 2PY 0.28868 -0.10288 0.08674 -0.12308 0.03057 35 2PZ 0.05026 -0.55742 -0.16221 0.18842 -0.06276 36 3S 0.25788 0.13575 0.58165 -0.73594 0.49436 37 3PX -0.13916 -0.12652 1.21168 -0.01505 0.14557 38 3PY -1.04256 -0.00923 -0.02336 0.13556 -0.10984 39 3PZ 0.15837 1.25993 -0.06867 -0.78506 0.23222 40 4XX -0.01098 -0.03176 0.02418 -0.00884 0.00133 41 4YY 0.03197 0.02714 -0.03337 0.01842 -0.01718 42 4ZZ -0.01939 0.03467 0.01518 -0.00202 0.00396 43 4XY -0.00144 0.00036 -0.01275 -0.00435 0.00288 44 4XZ 0.00290 -0.00951 -0.01783 -0.00125 0.00677 45 4YZ 0.00551 -0.04401 0.00464 0.01691 -0.00797 46 4 C 1S -0.01329 0.00256 -0.01209 -0.01071 -0.00456 47 2S -0.02108 0.13462 0.15457 0.27161 -0.12684 48 2PX 0.05443 -0.03430 0.34002 0.02901 -0.08318 49 2PY -0.28884 0.10284 0.08666 0.12306 -0.03063 50 2PZ 0.05044 -0.55741 0.16220 0.18863 -0.06287 51 3S 0.25847 0.13563 -0.58124 -0.73572 0.49450 52 3PX -0.13977 -0.12722 -1.21185 -0.01516 0.14553 53 3PY 1.04311 0.00952 -0.02330 -0.13522 0.11033 54 3PZ 0.15829 1.26026 0.06895 -0.78533 0.23314 55 4XX -0.01097 -0.03177 -0.02417 -0.00884 0.00130 56 4YY 0.03196 0.02715 0.03336 0.01843 -0.01716 57 4ZZ -0.01937 0.03469 -0.01519 -0.00202 0.00396 58 4XY 0.00147 -0.00035 -0.01275 0.00434 -0.00288 59 4XZ 0.00288 -0.00951 0.01783 -0.00125 0.00679 60 4YZ -0.00552 0.04401 0.00465 -0.01692 0.00798 61 5 H 1S 0.15953 -0.03622 0.01142 0.02823 0.08469 62 2S -0.32046 -0.11171 -0.43473 -0.21002 -0.17888 63 6 H 1S 0.15964 -0.03615 -0.01131 0.02822 0.08470 64 2S -0.32045 -0.11173 0.43470 -0.20950 -0.17869 65 7 H 1S 0.03192 0.13877 -0.02178 0.04555 -0.05991 66 2S 0.43271 -0.05388 0.10148 0.00547 0.03183 67 8 H 1S 0.03183 0.13874 0.02174 0.04549 -0.05992 68 2S 0.43292 -0.05374 -0.10153 0.00562 0.03201 69 9 C 1S 0.00493 0.02119 -0.00062 0.00547 -0.00248 70 2S -0.06882 0.08095 -0.01307 0.05597 0.04220 71 2PX -0.04971 0.18928 0.01350 0.01744 -0.02787 72 2PY -0.14848 -0.13625 0.22723 0.00295 0.03286 73 2PZ 0.05475 -0.02908 0.38730 -0.06976 -0.03307 74 3S 0.26777 0.14572 0.07883 -0.35948 -0.14388 75 3PX 0.21927 -0.65394 0.23010 0.00992 0.03179 76 3PY 0.45950 0.14973 -1.04903 -0.17405 -0.06001 77 3PZ -0.30506 0.14134 -1.30877 0.19091 -0.01527 78 4XX -0.00634 0.02777 -0.04700 0.02607 0.00364 79 4YY 0.01691 0.00219 0.01878 -0.00964 0.00599 80 4ZZ -0.01474 0.00980 0.02142 -0.00798 -0.00602 81 4XY 0.04705 0.00060 -0.00243 -0.00567 0.01019 82 4XZ -0.01872 -0.00567 0.01296 0.00611 0.01202 83 4YZ -0.02498 0.04250 -0.01032 0.00552 0.01624 84 10 H 1S -0.01809 0.08884 0.17658 -0.00364 -0.05377 85 2S -0.26072 0.15223 -0.54925 0.21714 0.08014 86 11 H 1S 0.05707 0.24700 -0.19034 0.11701 0.02705 87 2S -0.20334 0.20520 0.36136 -0.02021 -0.04405 88 12 C 1S 0.00493 0.02120 0.00061 0.00547 -0.00247 89 2S -0.06879 0.08090 0.01305 0.05606 0.04206 90 2PX -0.05004 0.18928 -0.01360 0.01737 -0.02747 91 2PY 0.14846 0.13642 0.22719 -0.00294 -0.03272 92 2PZ 0.05479 -0.02908 -0.38742 -0.06991 -0.03273 93 3S 0.26770 0.14575 -0.07848 -0.35984 -0.14381 94 3PX 0.22046 -0.65396 -0.22992 0.01013 0.03049 95 3PY -0.45987 -0.15056 -1.04916 0.17388 0.05928 96 3PZ -0.30541 0.14120 1.30890 0.19114 -0.01614 97 4XX -0.00631 0.02779 0.04700 0.02610 0.00364 98 4YY 0.01690 0.00216 -0.01876 -0.00963 0.00597 99 4ZZ -0.01476 0.00979 -0.02143 -0.00800 -0.00603 100 4XY -0.04705 -0.00059 -0.00244 0.00567 -0.01018 101 4XZ -0.01874 -0.00568 -0.01295 0.00611 0.01203 102 4YZ 0.02496 -0.04250 -0.01036 -0.00553 -0.01623 103 13 H 1S 0.05702 0.24705 0.19034 0.11712 0.02707 104 2S -0.20377 0.20501 -0.36161 -0.02048 -0.04348 105 14 H 1S -0.01824 0.08877 -0.17677 -0.00381 -0.05366 106 2S -0.26088 0.15210 0.54933 0.21739 0.07939 107 15 C 1S 0.01026 -0.01308 0.00002 -0.03638 0.04841 108 2S 0.06039 0.09780 0.00006 -0.29450 0.17740 109 2PX -0.10443 -0.07454 0.00009 -0.33812 -0.11384 110 2PY 0.00004 0.00001 0.00343 0.00004 0.00005 111 2PZ -0.25452 -0.04916 0.00004 -0.54426 -0.68812 112 3S -0.01746 -0.15509 -0.00017 0.67905 -0.44910 113 3PX 0.65954 0.20889 -0.00012 0.61398 0.35076 114 3PY -0.00018 -0.00006 -0.07795 -0.00009 -0.00010 115 3PZ 0.78225 0.14695 -0.00012 1.32606 1.42393 116 4XX 0.05425 -0.01383 0.00002 -0.05374 -0.04495 117 4YY 0.05374 0.03184 0.00000 -0.02644 0.01357 118 4ZZ -0.06081 -0.01814 0.00002 0.01007 0.11147 119 4XY 0.00000 0.00000 -0.01158 0.00000 0.00000 120 4XZ 0.11369 0.00884 0.00002 -0.06831 -0.07692 121 4YZ 0.00000 0.00000 0.01395 0.00000 -0.00001 122 16 C 1S -0.00482 -0.00630 0.00771 0.00233 -0.02181 123 2S 0.13218 0.14652 -0.06512 0.03748 0.01823 124 2PX -0.01094 0.16304 0.14948 0.09579 0.02936 125 2PY 0.02979 0.09316 -0.45785 -0.11434 0.01704 126 2PZ 0.02768 0.20278 -0.16801 -0.02397 -0.01176 127 3S -0.12776 0.23469 1.02549 -0.13351 0.06181 128 3PX -0.12375 -0.10723 -0.61650 -0.23545 -0.04018 129 3PY -0.12506 -0.32921 1.70499 0.30848 -0.11668 130 3PZ -0.06549 -0.18942 0.36399 0.14874 -0.05723 131 4XX 0.01210 -0.02360 -0.01205 0.02511 -0.04624 132 4YY 0.02134 0.03118 0.07974 -0.01741 0.01784 133 4ZZ -0.01804 0.00372 -0.02497 0.02678 -0.01480 134 4XY 0.07015 0.03949 0.00314 0.00065 0.00226 135 4XZ 0.02709 -0.02694 0.01694 -0.05696 0.05356 136 4YZ -0.05115 0.01246 -0.01772 0.02227 -0.02976 137 17 C 1S -0.00483 -0.00630 -0.00772 0.00233 -0.02182 138 2S 0.13183 0.14636 0.06511 0.03744 0.01840 139 2PX -0.01055 0.16316 -0.14948 0.09574 0.02936 140 2PY -0.02933 -0.09307 -0.45787 0.11410 -0.01684 141 2PZ 0.02766 0.20273 0.16795 -0.02373 -0.01221 142 3S -0.12549 0.23573 -1.02557 -0.13398 0.06239 143 3PX -0.12506 -0.10771 0.61651 -0.23507 -0.04068 144 3PY 0.12363 0.32874 1.70504 -0.30748 0.11525 145 3PZ -0.06465 -0.18886 -0.36387 0.14801 -0.05555 146 4XX 0.01209 -0.02360 0.01202 0.02510 -0.04623 147 4YY 0.02140 0.03120 -0.07973 -0.01745 0.01788 148 4ZZ -0.01806 0.00371 0.02497 0.02679 -0.01479 149 4XY -0.07017 -0.03950 0.00314 -0.00064 -0.00227 150 4XZ 0.02707 -0.02695 -0.01688 -0.05696 0.05355 151 4YZ 0.05116 -0.01245 -0.01771 -0.02228 0.02977 152 18 H 1S -0.33019 -0.14066 0.00013 0.00712 0.76013 153 2S 0.03549 0.06881 0.00006 -1.06663 -1.32161 154 19 H 1S -0.30458 0.03187 -0.16000 0.11622 -0.23276 155 2S 0.30870 -0.22593 0.76540 0.03748 0.12760 156 20 H 1S -0.30464 0.03185 0.15987 0.11633 -0.23280 157 2S 0.30931 -0.22567 -0.76520 0.03673 0.12891 158 21 H 1S 0.42935 -0.10610 0.00022 -0.53922 -0.10193 159 2S 0.18985 0.23686 -0.00020 1.03413 1.09341 160 22 O 1S 0.01075 0.00576 -0.00411 0.00802 -0.00382 161 2S 0.03444 -0.02264 0.03053 -0.18144 0.17789 162 2PX -0.04301 0.07614 -0.01813 0.19284 -0.17578 163 2PY 0.16259 0.08068 0.01314 0.04392 -0.02572 164 2PZ -0.07634 0.00935 -0.00089 -0.07581 0.20055 165 3S -0.25845 -0.07765 -0.13729 0.00563 -0.14734 166 3PX -0.05322 -0.11336 0.10044 -0.26607 0.11905 167 3PY -0.19186 -0.03875 -0.12397 -0.23152 0.13608 168 3PZ -0.04970 0.02477 -0.02618 -0.06395 -0.31850 169 4XX 0.00694 0.00827 0.01904 -0.04719 0.07343 170 4YY -0.02048 -0.01746 -0.02964 -0.06179 0.06072 171 4ZZ 0.04608 -0.01045 0.01718 -0.05524 0.03657 172 4XY -0.01372 -0.00859 -0.03109 0.02247 -0.03530 173 4XZ -0.03087 -0.00711 0.00348 0.03577 0.00758 174 4YZ 0.03915 0.01436 0.01024 -0.03354 -0.02396 175 23 O 1S 0.01076 0.00577 0.00410 0.00802 -0.00381 176 2S 0.03449 -0.02260 -0.03036 -0.18146 0.17795 177 2PX -0.04292 0.07619 0.01792 0.19285 -0.17580 178 2PY -0.16262 -0.08069 0.01318 -0.04391 0.02571 179 2PZ -0.07634 0.00936 0.00094 -0.07579 0.20046 180 3S -0.25915 -0.07804 0.13721 0.00581 -0.14782 181 3PX -0.05352 -0.11355 -0.10021 -0.26606 0.11893 182 3PY 0.19203 0.03881 -0.12410 0.23145 -0.13591 183 3PZ -0.04952 0.02484 0.02614 -0.06392 -0.31848 184 4XX 0.00695 0.00827 -0.01899 -0.04719 0.07345 185 4YY -0.02047 -0.01745 0.02970 -0.06178 0.06072 186 4ZZ 0.04611 -0.01043 -0.01713 -0.05525 0.03660 187 4XY 0.01376 0.00860 -0.03108 -0.02250 0.03532 188 4XZ -0.03083 -0.00709 -0.00349 0.03576 0.00760 189 4YZ -0.03921 -0.01438 0.01024 0.03354 0.02396 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84911 0.85913 0.86660 1 1 C 1S -0.01249 -0.01452 -0.01498 0.00236 -0.02008 2 2S 0.25386 0.11416 -0.04211 0.05274 0.19905 3 2PX 0.03017 -0.02941 -0.33322 0.01733 -0.18890 4 2PY 0.35224 -0.15336 -0.43376 0.10255 -0.09686 5 2PZ 0.04057 0.09013 0.27526 -0.19360 0.45528 6 3S -1.50770 -0.56975 1.45352 0.40656 0.16821 7 3PX -0.19889 0.11923 1.39310 -0.03484 0.57341 8 3PY -0.79577 0.33860 1.94857 -0.34589 0.59495 9 3PZ 0.26953 -0.13022 -1.49207 0.25153 -1.43807 10 4XX 0.01684 0.01187 -0.01006 -0.03514 0.01871 11 4YY -0.04398 0.00439 0.06329 0.01873 0.03643 12 4ZZ 0.02809 -0.01555 -0.01931 0.01812 -0.00624 13 4XY -0.00169 0.00062 0.00842 -0.02051 -0.01835 14 4XZ -0.02264 0.01509 0.00481 0.01952 0.03007 15 4YZ -0.00639 0.00048 -0.00570 -0.00659 0.04852 16 2 C 1S 0.01251 -0.01438 0.01510 0.00238 0.02009 17 2S -0.25400 0.11428 0.04102 0.05278 -0.19902 18 2PX -0.03030 -0.02655 0.33337 0.01772 0.18899 19 2PY 0.35195 0.15015 -0.43506 -0.10285 -0.09680 20 2PZ -0.04061 0.08769 -0.27590 -0.19433 -0.45523 21 3S 1.50895 -0.58085 -1.44799 0.40440 -0.16909 22 3PX 0.19909 0.10707 -1.39377 -0.03635 -0.57357 23 3PY -0.79501 -0.32343 1.95137 0.34755 0.59476 24 3PZ -0.26962 -0.11705 1.49264 0.25461 1.43851 25 4XX -0.01689 0.01194 0.00997 -0.03513 -0.01869 26 4YY 0.04399 0.00392 -0.06335 0.01867 -0.03642 27 4ZZ -0.02804 -0.01546 0.01945 0.01812 0.00622 28 4XY -0.00167 -0.00054 0.00842 0.02049 -0.01836 29 4XZ 0.02264 0.01511 -0.00496 0.01950 -0.03006 30 4YZ -0.00642 -0.00056 -0.00574 0.00664 0.04856 31 3 C 1S 0.01293 0.01205 -0.00775 0.00056 0.02483 32 2S -0.06623 -0.00550 -0.06927 0.09009 -0.23057 33 2PX -0.13262 0.14342 -0.25095 0.02719 0.02280 34 2PY 0.00013 0.17194 0.24034 -0.04579 -0.23504 35 2PZ 0.00510 -0.02281 0.16228 0.01882 -0.12389 36 3S 0.32085 -0.20153 1.44580 -0.05925 0.78228 37 3PX 0.48957 -0.31498 1.39883 0.19614 -0.30444 38 3PY 0.28831 -0.28418 -1.22265 -0.00061 0.25794 39 3PZ -0.74850 0.38790 -0.48877 -0.32956 0.36087 40 4XX 0.03972 0.01098 -0.01080 0.01115 -0.05055 41 4YY -0.04020 0.00996 -0.00031 -0.00267 0.08247 42 4ZZ 0.01086 -0.00408 0.03243 0.00409 -0.03977 43 4XY -0.00200 -0.00941 0.03200 0.01351 -0.00921 44 4XZ -0.03137 0.00023 -0.00021 -0.00557 0.00510 45 4YZ 0.00531 -0.00708 0.00130 -0.00989 -0.04975 46 4 C 1S -0.01295 0.01211 0.00765 0.00056 -0.02484 47 2S 0.06646 -0.00496 0.06929 0.09009 0.23062 48 2PX 0.13259 0.14588 0.24969 0.02725 -0.02279 49 2PY 0.00036 -0.16951 0.24204 0.04609 -0.23546 50 2PZ -0.00484 -0.02412 -0.16192 0.01901 0.12379 51 3S -0.32144 -0.21521 -1.44430 -0.06063 -0.78221 52 3PX -0.48956 -0.32833 -1.39610 0.19606 0.30423 53 3PY 0.28794 0.27280 -1.22590 -0.00104 0.25919 54 3PZ 0.74735 0.39250 0.48473 -0.33027 -0.36011 55 4XX -0.03973 0.01099 0.01071 0.01118 0.05055 56 4YY 0.04020 0.01007 0.00022 -0.00271 -0.08247 57 4ZZ -0.01087 -0.00443 -0.03241 0.00406 0.03980 58 4XY -0.00202 0.00971 0.03194 -0.01349 -0.00922 59 4XZ 0.03136 0.00031 0.00021 -0.00556 -0.00511 60 4YZ 0.00529 0.00710 0.00123 0.00981 -0.04976 61 5 H 1S -0.00725 -0.08647 -0.17943 0.01239 -0.32300 62 2S -0.22437 0.33806 1.42153 -0.26859 1.28236 63 6 H 1S 0.00735 -0.08504 0.18017 0.01278 0.32305 64 2S 0.22404 0.32618 -1.42409 -0.27080 -1.28252 65 7 H 1S -0.00287 -0.01777 -0.15594 0.01226 0.27993 66 2S -0.03436 0.18798 0.62621 0.04706 -0.68879 67 8 H 1S 0.00292 -0.01617 0.15616 0.01229 -0.28011 68 2S 0.03424 0.18166 -0.62834 0.04639 0.68965 69 9 C 1S -0.00708 -0.00211 -0.00894 0.01126 -0.00078 70 2S 0.15887 -0.23621 0.11130 0.18738 -0.05348 71 2PX -0.38900 0.16789 -0.00422 0.39028 -0.18630 72 2PY 0.22262 -0.09716 0.18064 0.04245 -0.14436 73 2PZ -0.24052 0.31175 0.15152 0.28273 -0.18846 74 3S -0.14489 0.88172 -0.87700 -0.76137 0.07380 75 3PX 1.39319 -0.17947 0.25682 -0.62049 0.42799 76 3PY -1.09182 0.43306 -0.93221 -0.32882 0.51527 77 3PZ 0.41663 -0.46233 -1.14741 -0.36756 0.85212 78 4XX -0.01274 -0.06144 0.03319 -0.02708 0.00382 79 4YY 0.02648 -0.00708 0.02135 0.00216 -0.01357 80 4ZZ 0.00691 0.03923 -0.06755 0.05606 0.00071 81 4XY 0.00454 -0.04186 0.00467 -0.07055 0.01466 82 4XZ -0.00588 -0.02788 0.04348 0.02893 -0.00052 83 4YZ 0.00812 -0.08282 0.00649 -0.03932 -0.00628 84 10 H 1S -0.09521 0.28431 -0.15743 0.37603 0.01479 85 2S 0.65431 -0.85476 -0.06882 -0.43481 0.42652 86 11 H 1S -0.05953 -0.34715 0.12604 -0.17122 0.06938 87 2S -0.48247 0.33475 0.10612 0.85438 -0.56196 88 12 C 1S 0.00709 -0.00203 0.00895 0.01127 0.00078 89 2S -0.15861 -0.23752 -0.10929 0.18736 0.05345 90 2PX 0.38873 0.16828 0.00248 0.39041 0.18604 91 2PY 0.22258 0.09917 0.17976 -0.04248 -0.14425 92 2PZ 0.24014 0.31063 -0.15442 0.28306 0.18827 93 3S 0.14382 0.89002 0.86947 -0.76070 -0.07334 94 3PX -1.39274 -0.18332 -0.25486 -0.62101 -0.42741 95 3PY -1.09154 -0.44277 -0.92826 0.32924 0.51461 96 3PZ -0.41598 -0.45200 1.15172 -0.36850 -0.85202 97 4XX 0.01280 -0.06173 -0.03262 -0.02711 -0.00382 98 4YY -0.02647 -0.00729 -0.02129 0.00219 0.01362 99 4ZZ -0.00696 0.03980 0.06717 0.05608 -0.00075 100 4XY 0.00448 0.04188 0.00425 0.07054 0.01465 101 4XZ 0.00591 -0.02829 -0.04327 0.02887 0.00049 102 4YZ 0.00802 0.08290 0.00572 0.03935 -0.00628 103 13 H 1S 0.05997 -0.34813 -0.12284 -0.17131 -0.06947 104 2S 0.48205 0.33424 -0.10955 0.85494 0.56151 105 14 H 1S 0.09482 0.28588 0.15467 0.37605 -0.01497 106 2S -0.65313 -0.85474 0.07666 -0.43544 -0.42634 107 15 C 1S 0.00000 -0.02391 0.00010 0.02833 -0.00002 108 2S -0.00032 0.31717 -0.00138 -0.59456 0.00053 109 2PX 0.00016 -0.19435 0.00079 0.21541 -0.00018 110 2PY -0.00077 0.00000 -0.00219 0.00000 0.00929 111 2PZ 0.00041 -0.19932 0.00080 -0.11656 0.00010 112 3S 0.00064 -0.61715 0.00270 1.22590 -0.00112 113 3PX -0.00046 0.53309 -0.00223 -0.50021 0.00045 114 3PY -0.00697 -0.00045 -0.09534 -0.00001 -0.00536 115 3PZ -0.00073 0.29151 -0.00117 0.49300 -0.00040 116 4XX 0.00007 -0.06526 0.00026 0.07534 -0.00006 117 4YY -0.00005 0.06297 -0.00027 -0.11126 0.00009 118 4ZZ -0.00006 0.01436 -0.00006 -0.00164 0.00001 119 4XY -0.00331 0.00005 0.01039 0.00000 -0.00181 120 4XZ 0.00007 -0.04602 0.00018 0.02629 -0.00001 121 4YZ -0.00987 0.00003 0.00671 -0.00001 -0.00534 122 16 C 1S 0.01140 0.01842 0.01116 -0.00752 -0.00192 123 2S -0.20700 -0.10861 -0.01747 -0.17916 -0.03695 124 2PX 0.03444 -0.28126 0.01736 0.14923 0.06431 125 2PY 0.07546 0.17991 0.09716 -0.06872 -0.29332 126 2PZ 0.43093 0.18690 0.20897 -0.07136 -0.13767 127 3S -0.14346 0.27445 -0.03056 0.21973 0.57092 128 3PX 0.25670 0.44007 0.06738 -0.38601 -0.27749 129 3PY -0.86403 -0.36990 -0.06340 0.12940 0.85352 130 3PZ -1.63424 -0.45496 -0.71853 0.25989 0.42895 131 4XX -0.00626 -0.00619 -0.03307 0.03815 0.01769 132 4YY -0.02543 0.00687 -0.00861 -0.02730 0.03879 133 4ZZ -0.02269 -0.01027 0.03382 -0.01443 -0.03352 134 4XY -0.00161 -0.00523 -0.01219 -0.00301 0.01096 135 4XZ 0.01040 -0.01901 -0.00452 0.00250 0.01685 136 4YZ 0.00335 0.01478 0.00895 0.03393 -0.01821 137 17 C 1S -0.01141 0.01830 -0.01131 -0.00752 0.00193 138 2S 0.20713 -0.10806 0.01840 -0.17900 0.03738 139 2PX -0.03404 -0.28148 -0.01496 0.14912 -0.06456 140 2PY 0.07581 -0.17903 0.09871 0.06836 -0.29333 141 2PZ -0.43123 0.18440 -0.21055 -0.07118 0.13760 142 3S 0.14295 0.27441 0.02821 0.21835 -0.57170 143 3PX -0.25733 0.43919 -0.07104 -0.38541 0.27793 144 3PY -0.86497 0.36854 -0.06664 -0.12795 0.85351 145 3PZ 1.63492 -0.44607 0.72234 0.25923 -0.42892 146 4XX 0.00630 -0.00589 0.03311 0.03814 -0.01771 147 4YY 0.02539 0.00697 0.00855 -0.02735 -0.03875 148 4ZZ 0.02274 -0.01052 -0.03372 -0.01441 0.03354 149 4XY -0.00160 0.00512 -0.01221 0.00301 0.01091 150 4XZ -0.01042 -0.01900 0.00466 0.00249 -0.01683 151 4YZ 0.00333 -0.01470 0.00909 -0.03395 -0.01816 152 18 H 1S -0.00034 -0.00179 0.00003 0.18051 -0.00013 153 2S 0.00055 -0.02474 0.00000 -0.75978 0.00066 154 19 H 1S 0.01653 0.09890 0.22788 0.00671 -0.23068 155 2S -1.13655 -0.48828 -0.51989 0.13462 0.63627 156 20 H 1S -0.01637 0.09691 -0.22871 0.00691 0.23059 157 2S 1.13709 -0.48200 0.52395 0.13381 -0.63595 158 21 H 1S 0.00036 -0.40954 0.00164 0.47366 -0.00035 159 2S -0.00108 0.92082 -0.00379 -0.78965 0.00065 160 22 O 1S -0.00563 -0.00135 -0.00254 0.00110 -0.00061 161 2S -0.05968 -0.08348 0.03967 0.04952 0.06786 162 2PX 0.03275 0.06112 -0.02035 -0.04895 0.04440 163 2PY 0.00379 0.03323 -0.04196 -0.02102 -0.01545 164 2PZ 0.10954 0.02576 -0.01492 0.00316 0.06114 165 3S 0.44814 0.32669 0.10535 -0.32797 -0.21271 166 3PX 0.13626 -0.03349 0.13991 -0.02740 -0.06198 167 3PY 0.10124 0.06231 0.04478 -0.04697 -0.03201 168 3PZ -0.04441 -0.06616 0.00048 -0.00486 -0.05708 169 4XX -0.01364 0.00683 0.03783 -0.04699 0.01168 170 4YY -0.01388 -0.03623 0.01550 0.05669 -0.00093 171 4ZZ -0.01919 -0.04035 -0.01257 0.02837 0.03897 172 4XY 0.01600 -0.01915 0.01337 0.03676 -0.01764 173 4XZ -0.00864 -0.01953 0.00051 0.02892 -0.01100 174 4YZ 0.00544 -0.02714 -0.01166 0.00725 0.01495 175 23 O 1S 0.00563 -0.00132 0.00255 0.00109 0.00061 176 2S 0.05964 -0.08373 -0.03904 0.04946 -0.06786 177 2PX -0.03269 0.06125 0.01983 -0.04898 -0.04428 178 2PY 0.00383 -0.03361 -0.04168 0.02100 -0.01548 179 2PZ -0.10982 0.02571 0.01466 0.00312 -0.06108 180 3S -0.44851 0.32508 -0.10797 -0.32762 0.21301 181 3PX -0.13633 -0.03495 -0.13959 -0.02731 0.06190 182 3PY 0.10148 -0.06177 0.04531 0.04688 -0.03200 183 3PZ 0.04482 -0.06610 0.00009 -0.00486 0.05702 184 4XX 0.01356 0.00651 -0.03790 -0.04701 -0.01159 185 4YY 0.01388 -0.03634 -0.01522 0.05670 0.00085 186 4ZZ 0.01921 -0.04020 0.01287 0.02833 -0.03897 187 4XY 0.01593 0.01928 0.01320 -0.03679 -0.01757 188 4XZ 0.00868 -0.01953 -0.00033 0.02891 0.01095 189 4YZ 0.00538 0.02705 -0.01188 -0.00723 0.01496 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02136 -0.00680 -0.00464 0.00554 -0.00764 2 2S 0.01121 0.10168 0.14375 -0.01999 0.32310 3 2PX -0.21914 -0.07771 0.06381 -0.00438 -0.19867 4 2PY -0.12668 0.24818 -0.09341 -0.08468 -0.20399 5 2PZ 0.26878 0.38513 -0.18934 -0.05503 0.36303 6 3S 0.25118 0.06331 -1.07483 -0.75870 -0.90264 7 3PX 0.39111 0.32389 -0.35916 0.05464 0.50385 8 3PY 0.19393 -1.47912 0.48931 0.66636 0.63515 9 3PZ -0.87732 -2.04268 1.23677 0.09881 -0.87983 10 4XX 0.02897 0.02088 0.01248 -0.00048 0.02032 11 4YY -0.01102 -0.02738 0.01766 -0.03665 0.00912 12 4ZZ -0.02054 0.03480 -0.04453 0.02694 0.02659 13 4XY -0.03164 -0.00485 0.00556 0.06954 -0.01821 14 4XZ -0.00052 -0.02677 0.00989 -0.03463 0.04270 15 4YZ 0.07049 0.02094 0.00335 -0.04746 0.04592 16 2 C 1S -0.02134 0.00682 0.00469 0.00554 -0.00764 17 2S 0.01067 -0.10182 -0.14381 -0.01998 0.32309 18 2PX -0.21911 0.07795 -0.06344 -0.00424 -0.19868 19 2PY 0.12684 0.24799 -0.09353 0.08499 0.20399 20 2PZ 0.26853 -0.38538 0.18868 -0.05565 0.36306 21 3S 0.25358 -0.06289 1.07351 -0.76008 -0.90248 22 3PX 0.39134 -0.32435 0.35862 0.05387 0.50389 23 3PY -0.19495 -1.47866 0.48870 -0.66836 -0.63517 24 3PZ -0.87700 2.04341 -1.23509 0.10250 -0.87997 25 4XX 0.02891 -0.02090 -0.01256 -0.00049 0.02032 26 4YY -0.01102 0.02739 -0.01770 -0.03660 0.00912 27 4ZZ -0.02049 -0.03479 0.04463 0.02685 0.02659 28 4XY 0.03163 -0.00485 0.00538 -0.06955 0.01821 29 4XZ -0.00053 0.02678 -0.00994 -0.03461 0.04271 30 4YZ -0.07042 0.02099 0.00355 0.04747 -0.04592 31 3 C 1S 0.00059 0.01291 0.01887 0.01043 0.01557 32 2S -0.13962 0.06873 -0.36463 -0.13158 -0.01546 33 2PX -0.02528 0.20295 0.00453 0.01525 -0.00092 34 2PY -0.21570 0.08411 -0.56238 -0.10780 -0.24428 35 2PZ 0.08243 -0.18601 0.22038 -0.06103 -0.01837 36 3S -0.17940 0.84706 0.34229 0.35985 -0.09792 37 3PX 0.09508 -0.71800 0.49767 -0.46960 -0.15688 38 3PY 0.76407 -0.45471 1.66258 0.42140 0.79111 39 3PZ -0.45336 1.62365 -1.10943 0.85497 0.22212 40 4XX -0.01888 0.01327 -0.02537 0.01859 -0.00325 41 4YY 0.00716 0.00987 0.06496 0.00380 0.03558 42 4ZZ -0.03121 0.01746 -0.07996 -0.03193 -0.03981 43 4XY -0.02637 0.00761 -0.02748 -0.00937 -0.00296 44 4XZ 0.02744 -0.03114 0.00579 -0.02196 -0.03277 45 4YZ 0.01744 -0.05799 0.04528 -0.03366 0.01634 46 4 C 1S 0.00052 -0.01292 -0.01884 0.01046 0.01557 47 2S -0.13887 -0.06860 0.36473 -0.13222 -0.01552 48 2PX -0.02554 -0.20298 -0.00437 0.01508 -0.00090 49 2PY 0.21448 0.08400 -0.56247 0.10866 0.24428 50 2PZ 0.08236 0.18594 -0.22059 -0.06054 -0.01837 51 3S -0.18094 -0.84692 -0.34165 0.35987 -0.09761 52 3PX 0.09545 0.71835 -0.49875 -0.46794 -0.15685 53 3PY -0.76070 -0.45419 1.66278 -0.42418 -0.79099 54 3PZ -0.45359 -1.62358 1.11143 0.85185 0.22213 55 4XX -0.01881 -0.01327 0.02546 0.01856 -0.00325 56 4YY 0.00697 -0.00987 -0.06497 0.00389 0.03558 57 4ZZ -0.03104 -0.01743 0.07996 -0.03207 -0.03981 58 4XY 0.02632 0.00759 -0.02750 0.00943 0.00297 59 4XZ 0.02746 0.03113 -0.00590 -0.02193 -0.03277 60 4YZ -0.01745 -0.05799 0.04538 0.03354 -0.01634 61 5 H 1S -0.26156 -0.04352 0.03352 0.31305 -0.18752 62 2S 0.83048 0.58273 -0.28958 -0.08004 1.15482 63 6 H 1S -0.26139 0.04366 -0.03249 0.31317 -0.18754 64 2S 0.82998 -0.58362 0.28790 -0.08114 1.15489 65 7 H 1S 0.12089 0.00803 0.34303 0.05353 0.27979 66 2S -0.58077 0.18633 -1.46295 -0.38639 -0.70943 67 8 H 1S 0.12001 -0.00809 -0.34310 0.05408 0.27982 68 2S -0.57751 -0.18597 1.46312 -0.38871 -0.70943 69 9 C 1S 0.00605 -0.00291 -0.00262 -0.02600 -0.00465 70 2S -0.41324 0.17307 -0.01418 -0.02920 0.19112 71 2PX -0.10029 0.44454 0.05126 -0.05760 0.11022 72 2PY -0.10049 -0.11286 0.07034 0.01949 0.00369 73 2PZ 0.13702 0.23737 0.33659 -0.04397 0.11726 74 3S 0.72228 -0.21535 0.28246 0.75917 0.05614 75 3PX 0.09252 -1.51577 0.07494 -0.08361 -0.37030 76 3PY 0.05474 0.90308 -0.73489 0.30585 0.07333 77 3PZ -0.25197 -0.42178 -1.16516 0.19653 -0.21910 78 4XX 0.01074 -0.03547 -0.01368 -0.03490 -0.01976 79 4YY -0.07126 0.00137 0.00123 0.03682 0.03702 80 4ZZ -0.00706 0.05815 0.01593 -0.01897 0.02126 81 4XY 0.07032 -0.02946 0.02380 0.00855 0.00993 82 4XZ 0.00604 -0.02383 -0.02680 -0.03471 -0.04777 83 4YZ -0.00880 0.00301 -0.03636 0.05585 0.01272 84 10 H 1S 0.02977 0.17705 0.02051 -0.32009 -0.10524 85 2S -0.29249 -0.72293 -0.69416 0.23382 -0.16387 86 11 H 1S 0.29704 -0.27489 -0.11393 -0.21165 -0.12958 87 2S -0.46974 1.08773 0.31910 -0.02449 0.39432 88 12 C 1S 0.00606 0.00291 0.00256 -0.02600 -0.00465 89 2S -0.41330 -0.17255 0.01508 -0.02934 0.19111 90 2PX -0.10079 -0.44436 -0.05076 -0.05768 0.11025 91 2PY 0.10033 -0.11309 0.07002 -0.01976 -0.00368 92 2PZ 0.13625 -0.23763 -0.33666 -0.04336 0.11736 93 3S 0.72154 0.21408 -0.28293 0.75974 0.05612 94 3PX 0.09420 1.51547 -0.07594 -0.08267 -0.37022 95 3PY -0.05457 0.90370 -0.73497 -0.30369 -0.07343 96 3PZ -0.25024 0.42224 1.16571 0.19407 -0.21955 97 4XX 0.01081 0.03550 0.01353 -0.03491 -0.01974 98 4YY -0.07127 -0.00133 -0.00102 0.03682 0.03702 99 4ZZ -0.00715 -0.05813 -0.01588 -0.01897 0.02125 100 4XY -0.07029 -0.02938 0.02401 -0.00861 -0.00995 101 4XZ 0.00612 0.02386 0.02674 -0.03473 -0.04777 102 4YZ 0.00874 0.00299 -0.03643 -0.05579 -0.01273 103 13 H 1S 0.29743 0.27473 0.11266 -0.21176 -0.12962 104 2S -0.47111 -1.08725 -0.31734 -0.02428 0.39440 105 14 H 1S 0.02950 -0.17701 -0.02084 -0.32007 -0.10528 106 2S -0.29079 0.72333 0.69463 0.23264 -0.16408 107 15 C 1S 0.01457 -0.00001 -0.00001 -0.00425 0.01178 108 2S -0.12094 0.00028 -0.00070 -0.79097 -0.10167 109 2PX 0.00962 -0.00005 0.00026 0.27495 0.06511 110 2PY 0.00003 0.00342 0.00625 0.00001 0.00000 111 2PZ -0.20262 0.00017 0.00001 -0.15270 -0.02868 112 3S 0.15074 -0.00064 0.00191 2.08145 0.36059 113 3PX -0.20480 0.00013 -0.00008 -0.22263 0.15405 114 3PY -0.00011 0.00902 -0.06147 0.00004 -0.00002 115 3PZ 0.74332 -0.00050 -0.00047 0.09567 -0.05902 116 4XX 0.05562 -0.00003 -0.00006 -0.02244 -0.01680 117 4YY -0.05513 0.00004 -0.00001 -0.03571 0.01914 118 4ZZ -0.00945 0.00001 0.00001 0.00222 0.02530 119 4XY 0.00001 0.01254 0.00059 0.00000 0.00000 120 4XZ -0.00026 0.00001 -0.00002 -0.01682 0.01497 121 4YZ -0.00002 -0.00489 -0.00418 0.00000 0.00000 122 16 C 1S -0.00489 -0.00326 0.00752 0.00909 -0.00625 123 2S -0.39776 -0.14890 0.03118 -0.21432 0.36043 124 2PX 0.15074 0.05268 -0.00064 -0.14326 0.00952 125 2PY 0.14622 0.11953 0.09800 0.13274 -0.16704 126 2PZ 0.23078 0.23730 0.21023 0.18785 -0.25262 127 3S 0.96427 0.20169 -0.52401 0.49974 -0.83133 128 3PX -0.19060 0.11944 0.26804 0.34779 -0.10302 129 3PY -0.39953 -0.54043 -0.67930 -0.25345 0.45281 130 3PZ -0.43128 -0.83559 -0.78719 -0.44368 0.58994 131 4XX -0.03897 -0.01941 -0.02122 -0.02171 0.02828 132 4YY -0.01890 -0.02139 -0.02188 -0.01304 0.01992 133 4ZZ -0.00332 -0.00288 0.02035 0.01890 0.00551 134 4XY -0.02731 -0.00247 -0.00119 -0.04093 0.04944 135 4XZ 0.00387 0.00819 -0.00985 -0.05602 0.00386 136 4YZ 0.05373 0.00730 0.01583 0.01926 -0.05180 137 17 C 1S -0.00490 0.00326 -0.00749 0.00911 -0.00625 138 2S -0.39768 0.14948 -0.03094 -0.21425 0.36044 139 2PX 0.15070 -0.05278 0.00009 -0.14325 0.00950 140 2PY -0.14610 0.11978 0.09808 -0.13293 0.16700 141 2PZ 0.23024 -0.23765 -0.21033 0.18822 -0.25256 142 3S 0.96503 -0.20303 0.52316 0.49899 -0.83132 143 3PX -0.19123 -0.11936 -0.26713 0.34803 -0.10300 144 3PY 0.39808 -0.54105 -0.67975 0.25443 -0.45274 145 3PZ -0.42918 0.83629 0.78723 -0.44492 0.58994 146 4XX -0.03893 0.01946 0.02129 -0.02175 0.02827 147 4YY -0.01884 0.02142 0.02187 -0.01306 0.01990 148 4ZZ -0.00334 0.00287 -0.02032 0.01896 0.00554 149 4XY 0.02731 -0.00252 -0.00116 0.04094 -0.04943 150 4XZ 0.00387 -0.00817 0.00973 -0.05605 0.00384 151 4YZ -0.05370 0.00738 0.01588 -0.01930 0.05179 152 18 H 1S 0.02076 -0.00005 0.00022 0.23787 0.18566 153 2S -0.53262 0.00052 -0.00038 -0.80019 -0.16577 154 19 H 1S 0.14601 0.06528 0.15916 0.16339 -0.22166 155 2S -0.76352 -0.78296 -0.69967 -0.67979 0.92330 156 20 H 1S 0.14582 -0.06555 -0.15912 0.16382 -0.22152 157 2S -0.76183 0.78421 0.69996 -0.68098 0.92314 158 21 H 1S 0.20639 -0.00014 0.00002 0.16746 0.05306 159 2S -0.04315 0.00015 -0.00064 -0.66456 -0.06477 160 22 O 1S -0.00654 -0.00312 -0.00205 -0.00256 0.00884 161 2S 0.06957 0.01698 0.01084 -0.22847 -0.02621 162 2PX -0.09035 0.06264 0.00440 -0.03043 0.07712 163 2PY -0.07765 -0.04286 -0.00093 0.20599 0.15541 164 2PZ -0.05062 0.08828 0.01977 -0.09998 0.08494 165 3S -0.08888 0.10427 0.19085 0.28757 -0.15908 166 3PX 0.06680 -0.00280 0.08763 0.16539 -0.13363 167 3PY 0.21584 0.11032 0.05377 -0.26982 -0.34767 168 3PZ 0.04551 -0.05062 -0.02651 0.06648 -0.12715 169 4XX -0.00986 0.00651 0.01078 -0.07685 -0.00313 170 4YY 0.06134 0.00884 0.01536 -0.06125 -0.03346 171 4ZZ 0.00615 0.00329 -0.01269 -0.09614 0.00738 172 4XY 0.01310 0.01407 0.02012 0.03744 -0.00436 173 4XZ 0.02068 0.00263 -0.01087 0.01820 -0.00750 174 4YZ 0.00500 0.00705 -0.00354 -0.03302 0.01020 175 23 O 1S -0.00653 0.00313 0.00205 -0.00257 0.00884 176 2S 0.06949 -0.01693 -0.01138 -0.22847 -0.02619 177 2PX -0.09044 -0.06254 -0.00430 -0.03049 0.07713 178 2PY 0.07759 -0.04283 -0.00139 -0.20599 -0.15541 179 2PZ -0.05077 -0.08814 -0.01986 -0.10007 0.08490 180 3S -0.08927 -0.10432 -0.19022 0.28786 -0.15916 181 3PX 0.06666 0.00265 -0.08748 0.16558 -0.13369 182 3PY -0.21561 0.11039 0.05462 0.26978 0.34768 183 3PZ 0.04563 0.05053 0.02655 0.06659 -0.12707 184 4XX -0.00989 -0.00646 -0.01093 -0.07682 -0.00312 185 4YY 0.06130 -0.00887 -0.01556 -0.06123 -0.03345 186 4ZZ 0.00614 -0.00324 0.01251 -0.09617 0.00738 187 4XY -0.01306 0.01410 0.02006 -0.03748 0.00435 188 4XZ 0.02071 -0.00267 0.01088 0.01819 -0.00749 189 4YZ -0.00498 0.00703 -0.00347 0.03304 -0.01020 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 -0.00183 0.00021 0.01005 2 2S 0.29412 -0.23103 -0.13969 -0.41403 0.47074 3 2PX 0.03952 0.13855 -0.05346 -0.02772 0.07730 4 2PY -0.10518 0.12466 -0.19168 0.22530 0.08731 5 2PZ 0.09017 -0.16171 -0.06442 0.03419 0.06211 6 3S -0.45313 0.64567 0.56152 1.29595 -2.00030 7 3PX -0.12664 -0.22386 -0.10712 0.43709 0.07668 8 3PY -0.06238 -0.26496 1.00069 -1.98253 -0.70093 9 3PZ -0.00034 0.25009 0.60277 -1.16859 -0.52207 10 4XX 0.02940 -0.00714 -0.00573 -0.01882 0.03156 11 4YY 0.04953 -0.02604 0.02119 -0.03616 -0.00084 12 4ZZ -0.03564 0.00572 -0.02245 0.00813 0.03676 13 4XY -0.03044 -0.01272 -0.01629 0.00656 0.02415 14 4XZ 0.00679 -0.00224 0.02805 -0.02086 -0.02833 15 4YZ 0.04626 -0.02891 0.00580 0.00982 -0.03071 16 2 C 1S -0.00330 -0.00178 0.00184 -0.00021 -0.01005 17 2S 0.29413 -0.23102 0.13981 0.41408 -0.47074 18 2PX 0.03954 0.13854 0.05334 0.02772 -0.07735 19 2PY 0.10526 -0.12456 -0.19160 0.22531 0.08731 20 2PZ 0.09015 -0.16172 0.06450 -0.03418 -0.06208 21 3S -0.45316 0.64570 -0.56206 -1.29602 2.00068 22 3PX -0.12675 -0.22399 0.10734 -0.43715 -0.07661 23 3PY 0.06186 0.26420 1.00042 -1.98258 -0.70076 24 3PZ -0.00012 0.25041 -0.60286 1.16849 0.52188 25 4XX 0.02941 -0.00714 0.00573 0.01883 -0.03156 26 4YY 0.04954 -0.02603 -0.02119 0.03617 0.00085 27 4ZZ -0.03566 0.00570 0.02247 -0.00814 -0.03677 28 4XY 0.03044 0.01272 -0.01631 0.00656 0.02415 29 4XZ 0.00680 -0.00223 -0.02804 0.02085 0.02833 30 4YZ -0.04625 0.02891 0.00580 0.00982 -0.03073 31 3 C 1S -0.00458 -0.00594 0.00522 0.00838 -0.01181 32 2S 0.31134 -0.30330 0.01774 -0.16821 -0.14203 33 2PX -0.04565 -0.04964 0.03406 -0.02385 -0.00371 34 2PY 0.38752 -0.27619 -0.01876 -0.18982 -0.04389 35 2PZ -0.07837 -0.00678 0.04947 -0.27822 0.21105 36 3S -0.66475 0.84308 -0.48391 1.70585 0.72637 37 3PX 0.17130 0.21590 -0.16206 -0.24304 0.21444 38 3PY -0.80638 0.34735 0.13469 0.27453 0.19054 39 3PZ -0.05363 -0.19664 -0.54713 2.11710 -0.57500 40 4XX -0.00387 -0.03732 0.01881 -0.07710 0.00589 41 4YY -0.02877 0.02240 0.00612 0.01800 -0.05911 42 4ZZ 0.08431 -0.03672 -0.02271 0.07329 0.02616 43 4XY 0.01546 -0.00403 -0.05136 0.04803 0.02972 44 4XZ 0.01148 0.02585 -0.02628 -0.02439 -0.00075 45 4YZ 0.01144 0.00129 -0.01510 0.02649 0.02531 46 4 C 1S -0.00459 -0.00595 -0.00522 -0.00838 0.01181 47 2S 0.31147 -0.30311 -0.01772 0.16823 0.14223 48 2PX -0.04566 -0.04961 -0.03404 0.02379 0.00372 49 2PY -0.38756 0.27608 -0.01884 -0.18984 -0.04397 50 2PZ -0.07833 -0.00668 -0.04948 0.27821 -0.21100 51 3S -0.66542 0.84207 0.48381 -1.70575 -0.72694 52 3PX 0.17120 0.21581 0.16180 0.24344 -0.21436 53 3PY 0.80637 -0.34722 0.13473 0.27462 0.19061 54 3PZ -0.05396 -0.19713 0.54735 -2.11707 0.57460 55 4XX -0.00386 -0.03730 -0.01880 0.07710 -0.00588 56 4YY -0.02878 0.02239 -0.00613 -0.01801 0.05910 57 4ZZ 0.08431 -0.03673 0.02270 -0.07326 -0.02614 58 4XY -0.01546 0.00404 -0.05137 0.04804 0.02972 59 4XZ 0.01147 0.02587 0.02627 0.02440 0.00075 60 4YZ -0.01144 -0.00127 -0.01510 0.02649 0.02531 61 5 H 1S -0.28599 0.09422 -0.12568 0.16347 0.17211 62 2S 0.34963 -0.49408 0.03160 -0.39388 0.24630 63 6 H 1S -0.28601 0.09415 0.12568 -0.16346 -0.17215 64 2S 0.34970 -0.49394 -0.03129 0.39393 -0.24622 65 7 H 1S -0.29938 0.18712 0.04280 0.08067 -0.08778 66 2S 0.93915 -0.59473 -0.14547 -0.46002 0.00360 67 8 H 1S -0.29947 0.18701 -0.04289 -0.08066 0.08769 68 2S 0.93931 -0.59442 0.14561 0.46004 -0.00331 69 9 C 1S 0.01139 0.00821 -0.02506 -0.00752 -0.00996 70 2S -0.21560 -0.39436 0.70410 0.17485 0.18473 71 2PX -0.15058 -0.30683 0.20006 0.04007 0.10957 72 2PY -0.00987 -0.19610 0.21214 -0.01799 0.17255 73 2PZ -0.17909 0.19511 -0.25218 -0.08236 -0.02694 74 3S 0.19496 0.80488 -1.64192 0.02115 -0.49456 75 3PX 0.39651 0.58471 -0.11395 -0.74186 -0.05459 76 3PY 0.03933 0.16860 -0.43265 0.55856 -0.90892 77 3PZ 0.22481 -0.32031 0.75653 -0.12931 -0.16139 78 4XX 0.03286 0.00023 -0.02846 0.10918 0.03229 79 4YY -0.04091 -0.07179 0.04727 0.00716 0.02120 80 4ZZ -0.01777 0.00943 0.04873 -0.09482 -0.03780 81 4XY -0.00978 0.00395 -0.01982 0.01478 -0.00560 82 4XZ 0.02098 0.03068 -0.06512 -0.03667 0.00144 83 4YZ -0.03206 -0.06575 0.00838 0.02977 0.01079 84 10 H 1S 0.10633 0.38334 -0.32173 -0.45478 -0.25608 85 2S 0.05689 -0.74639 1.05334 0.37226 0.51832 86 11 H 1S 0.15870 0.21080 -0.54826 0.14263 -0.07339 87 2S -0.47311 -0.66905 0.93347 -0.00468 0.35376 88 12 C 1S 0.01139 0.00822 0.02506 0.00752 0.00997 89 2S -0.21562 -0.39463 -0.70418 -0.17441 -0.18462 90 2PX -0.15062 -0.30686 -0.20010 -0.03995 -0.10954 91 2PY 0.00987 0.19617 0.21210 -0.01808 0.17252 92 2PZ -0.17923 0.19515 0.25208 0.08230 0.02689 93 3S 0.19491 0.80544 1.64214 -0.02216 0.49410 94 3PX 0.39659 0.58463 0.11400 0.74160 0.05462 95 3PY -0.03927 -0.16859 -0.43275 0.55888 -0.90874 96 3PZ 0.22550 -0.32003 -0.75635 0.12933 0.16151 97 4XX 0.03284 0.00018 0.02843 -0.10919 -0.03229 98 4YY -0.04091 -0.07179 -0.04728 -0.00709 -0.02119 99 4ZZ -0.01776 0.00946 -0.04870 0.09483 0.03782 100 4XY 0.00980 -0.00393 -0.01982 0.01476 -0.00560 101 4XZ 0.02101 0.03070 0.06514 0.03661 -0.00145 102 4YZ 0.03207 0.06577 0.00836 0.02976 0.01078 103 13 H 1S 0.15874 0.21090 0.54825 -0.14276 0.07341 104 2S -0.47326 -0.66908 -0.93347 0.00511 -0.35360 105 14 H 1S 0.10643 0.38368 0.32165 0.45459 0.25609 106 2S 0.05714 -0.74679 -1.05323 -0.37186 -0.51820 107 15 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 108 2S -0.63062 -0.22676 0.00007 0.00003 0.00003 109 2PX 0.31095 0.17998 -0.00005 -0.00005 -0.00004 110 2PY 0.00000 0.00000 -0.05364 0.07031 0.10998 111 2PZ -0.09725 0.10636 -0.00002 0.00001 0.00000 112 3S 1.69459 0.75654 -0.00019 -0.00017 -0.00013 113 3PX -0.24917 -0.10129 0.00006 -0.00002 0.00000 114 3PY 0.00001 0.00004 0.19189 -0.09745 -0.42782 115 3PZ 0.02706 -0.62174 0.00011 0.00010 0.00008 116 4XX -0.03712 -0.07259 0.00002 0.00003 0.00002 117 4YY -0.04325 0.02750 0.00000 -0.00001 -0.00001 118 4ZZ 0.02588 0.02302 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00001 -0.02465 0.05421 0.03407 120 4XZ 0.00285 -0.00552 0.00000 0.00000 0.00000 121 4YZ -0.00001 0.00000 -0.00081 -0.03211 0.04366 122 16 C 1S 0.00373 0.00231 -0.00986 0.01328 0.00074 123 2S 0.12451 0.24948 -0.19020 -0.04723 0.64298 124 2PX -0.09304 -0.15000 -0.04023 0.05849 0.02041 125 2PY -0.03900 -0.07764 -0.07901 -0.05720 0.05213 126 2PZ 0.04494 -0.06243 -0.08625 0.00468 -0.26753 127 3S -0.18134 -0.67281 1.06313 0.19939 -2.50838 128 3PX 0.15087 0.30244 -0.07901 -0.63741 0.40918 129 3PY 0.08818 0.29822 0.66511 0.29459 -0.62094 130 3PZ -0.02579 0.14367 0.52800 0.19369 0.72081 131 4XX 0.02840 0.00519 0.00121 -0.01166 0.00746 132 4YY -0.00142 0.00943 0.00904 0.00977 -0.00057 133 4ZZ 0.00311 0.00927 -0.01371 0.01906 0.02251 134 4XY 0.02313 -0.01128 0.01148 -0.00044 -0.00697 135 4XZ -0.02628 -0.01701 -0.00277 0.01190 0.01172 136 4YZ 0.01466 -0.07992 -0.00315 0.00800 -0.01045 137 17 C 1S 0.00372 0.00230 0.00986 -0.01329 -0.00074 138 2S 0.12448 0.24938 0.19013 0.04709 -0.64301 139 2PX -0.09304 -0.15003 0.04029 -0.05839 -0.02032 140 2PY 0.03905 0.07757 -0.07902 -0.05724 0.05212 141 2PZ 0.04484 -0.06236 0.08623 -0.00472 0.26750 142 3S -0.18131 -0.67276 -1.06300 -0.19900 2.50844 143 3PX 0.15099 0.30282 0.07886 0.63726 -0.40939 144 3PY -0.08825 -0.29789 0.66518 0.29483 -0.62085 145 3PZ -0.02564 0.14321 -0.52795 -0.19361 -0.72081 146 4XX 0.02841 0.00518 -0.00123 0.01167 -0.00745 147 4YY -0.00141 0.00940 -0.00904 -0.00977 0.00057 148 4ZZ 0.00308 0.00927 0.01372 -0.01909 -0.02253 149 4XY -0.02313 0.01128 0.01149 -0.00042 -0.00698 150 4XZ -0.02627 -0.01701 0.00278 -0.01190 -0.01171 151 4YZ -0.01465 0.07992 -0.00317 0.00798 -0.01046 152 18 H 1S 0.30397 0.15590 -0.00004 -0.00005 -0.00003 153 2S -0.72420 0.04719 0.00003 0.00002 -0.00001 154 19 H 1S 0.01112 -0.15508 -0.05322 0.17764 -0.18523 155 2S 0.05141 0.57709 0.43577 0.10236 0.86955 156 20 H 1S 0.01096 -0.15511 0.05327 -0.17766 0.18520 157 2S 0.05165 0.57673 -0.43592 -0.10253 -0.86955 158 21 H 1S 0.18770 -0.03778 -0.00001 0.00000 0.00000 159 2S -0.64877 -0.38025 0.00011 0.00005 0.00006 160 22 O 1S 0.00305 0.00299 0.00211 0.00136 0.00232 161 2S -0.08005 -0.08931 -0.10181 0.19500 0.21933 162 2PX 0.11503 0.02827 -0.02001 -0.04356 0.05854 163 2PY 0.15133 0.10379 0.08887 -0.23635 -0.06532 164 2PZ 0.04845 -0.02434 -0.11113 -0.14188 0.32043 165 3S 0.01608 0.16717 0.02023 -0.54842 -0.29814 166 3PX -0.06905 0.06685 -0.10283 0.01614 0.03493 167 3PY -0.27600 -0.22134 -0.18425 0.29843 0.15362 168 3PZ -0.05881 0.03338 0.16003 0.23843 -0.59685 169 4XX -0.03935 0.01363 -0.04772 0.07277 0.10712 170 4YY -0.02901 -0.06254 -0.02844 0.02161 0.07285 171 4ZZ -0.02123 -0.03375 -0.02373 0.07957 0.03748 172 4XY 0.02843 -0.00123 -0.01336 -0.00088 0.01076 173 4XZ -0.00960 -0.01253 0.00891 0.01056 -0.01985 174 4YZ -0.01981 -0.01954 0.00567 -0.00001 -0.00771 175 23 O 1S 0.00305 0.00299 -0.00211 -0.00136 -0.00232 176 2S -0.08007 -0.08939 0.10183 -0.19496 -0.21929 177 2PX 0.11503 0.02826 0.01998 0.04352 -0.05858 178 2PY -0.15137 -0.10385 0.08888 -0.23627 -0.06521 179 2PZ 0.04847 -0.02433 0.11112 0.14191 -0.32043 180 3S 0.01613 0.16747 -0.02027 0.54831 0.29805 181 3PX -0.06904 0.06693 0.10284 -0.01616 -0.03493 182 3PY 0.27602 0.22136 -0.18427 0.29828 0.15345 183 3PZ -0.05885 0.03336 -0.16004 -0.23845 0.59686 184 4XX -0.03936 0.01359 0.04771 -0.07278 -0.10712 185 4YY -0.02903 -0.06256 0.02846 -0.02158 -0.07282 186 4ZZ -0.02122 -0.03377 0.02373 -0.07954 -0.03746 187 4XY -0.02842 0.00123 -0.01336 -0.00088 0.01076 188 4XZ -0.00960 -0.01253 -0.00891 -0.01054 0.01986 189 4YZ 0.01981 0.01953 0.00567 -0.00001 -0.00773 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05343 1.07613 1.12041 1.12968 1 1 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 2 2S -0.25328 -0.46993 0.26331 -0.57017 -0.57874 3 2PX 0.10731 0.18209 -0.03423 -0.01037 -0.01578 4 2PY -0.17238 0.19597 0.00226 0.03414 -0.08312 5 2PZ -0.16647 0.01383 -0.00171 0.08441 0.13576 6 3S 0.94700 1.63467 -1.27453 2.13135 1.08213 7 3PX -0.47119 -0.43252 -0.22176 0.13366 0.18757 8 3PY 1.85620 -1.08525 0.14363 -0.46753 0.22601 9 3PZ 1.14250 0.23124 0.57177 -0.77058 -0.74540 10 4XX 0.01239 0.01704 0.00578 0.01738 0.06979 11 4YY 0.01804 -0.01083 0.00341 -0.08730 -0.09308 12 4ZZ -0.06835 -0.06250 -0.00050 0.00412 -0.03704 13 4XY -0.00525 -0.08430 0.00269 0.00971 0.08913 14 4XZ 0.02143 0.00015 -0.01906 0.01587 -0.02450 15 4YZ 0.00003 0.00552 -0.00297 0.06783 0.03640 16 2 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 17 2S 0.25325 -0.47011 -0.26348 -0.56988 -0.57883 18 2PX -0.10726 0.18205 0.03423 -0.01035 -0.01567 19 2PY -0.17241 -0.19597 0.00223 -0.03417 0.08301 20 2PZ 0.16643 0.01385 0.00171 0.08439 0.13572 21 3S -0.94688 1.63525 1.27535 2.13037 1.08348 22 3PX 0.47111 -0.43232 0.22183 0.13326 0.18656 23 3PY 1.85637 1.08534 0.14383 0.46772 -0.22595 24 3PZ -1.14229 0.23074 -0.57205 -0.76983 -0.74395 25 4XX -0.01239 0.01705 -0.00578 0.01737 0.06969 26 4YY -0.01804 -0.01084 -0.00344 -0.08729 -0.09307 27 4ZZ 0.06834 -0.06252 0.00051 0.00414 -0.03697 28 4XY -0.00525 0.08430 0.00269 -0.00970 -0.08909 29 4XZ -0.02144 0.00014 0.01907 0.01588 -0.02440 30 4YZ 0.00003 -0.00551 -0.00300 -0.06785 -0.03649 31 3 C 1S 0.00565 -0.00337 0.01649 0.00761 0.00633 32 2S 0.48259 -0.25507 0.05875 0.61522 0.39220 33 2PX -0.10996 0.03870 0.11551 -0.14481 -0.00062 34 2PY 0.04358 -0.00361 0.04982 0.02594 0.04841 35 2PZ 0.08668 0.12294 0.12836 0.13262 0.02120 36 3S -1.94297 0.18241 -0.89722 -2.09964 -1.58573 37 3PX 0.27111 0.33440 0.10019 0.46101 -0.15569 38 3PY -0.15697 -0.67654 0.28457 0.41999 0.55398 39 3PZ -1.00264 -0.89492 -0.71301 -1.01345 -0.01948 40 4XX -0.01341 -0.09734 0.04945 0.03112 0.08616 41 4YY 0.08138 0.08019 -0.01170 0.03442 -0.00403 42 4ZZ -0.02778 -0.01446 -0.01840 -0.01998 -0.03871 43 4XY -0.02209 -0.03290 0.01680 0.00428 -0.06989 44 4XZ -0.02107 0.03609 0.00034 -0.03607 -0.01516 45 4YZ -0.00759 0.04070 0.00559 -0.01068 -0.01080 46 4 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00633 47 2S -0.48265 -0.25501 -0.05849 0.61510 0.39132 48 2PX 0.10999 0.03872 -0.11553 -0.14475 -0.00046 49 2PY 0.04359 0.00371 0.04983 -0.02610 -0.04896 50 2PZ -0.08669 0.12294 -0.12828 0.13262 0.02108 51 3S 1.94307 0.18276 0.89633 -2.10026 -1.58544 52 3PX -0.27124 0.33427 -0.10012 0.46098 -0.15659 53 3PY -0.15692 0.67635 0.28427 -0.41976 -0.55252 54 3PZ 1.00259 -0.89455 0.71255 -1.01365 -0.01921 55 4XX 0.01339 -0.09735 -0.04943 0.03116 0.08624 56 4YY -0.08137 0.08019 0.01170 0.03442 -0.00408 57 4ZZ 0.02778 -0.01445 0.01840 -0.02002 -0.03881 58 4XY -0.02209 0.03289 0.01678 -0.00425 0.06998 59 4XZ 0.02107 0.03606 -0.00036 -0.03603 -0.01498 60 4YZ -0.00760 -0.04068 0.00560 0.01068 0.01085 61 5 H 1S -0.04809 -0.31569 -0.05802 0.01471 0.12040 62 2S -0.16503 -0.57637 0.00088 -0.07571 0.11693 63 6 H 1S 0.04805 -0.31560 0.05805 0.01453 0.11975 64 2S 0.16488 -0.57629 -0.00092 -0.07583 0.11636 65 7 H 1S 0.12907 0.35150 -0.02056 -0.06630 -0.18990 66 2S 0.19419 -0.08068 0.07444 0.23489 0.12602 67 8 H 1S -0.12903 0.35143 0.02051 -0.06623 -0.18968 68 2S -0.19422 -0.08083 -0.07435 0.23507 0.12657 69 9 C 1S 0.00787 0.00179 -0.00037 0.00448 -0.00752 70 2S 0.10842 0.30133 0.00416 0.02680 -0.13487 71 2PX 0.05108 0.13016 0.00565 0.11833 0.08268 72 2PY -0.00840 0.01768 0.04178 0.05592 0.02277 73 2PZ -0.03562 -0.17463 0.06265 0.13855 0.18883 74 3S -0.60039 -1.23054 0.09717 -0.30835 0.71067 75 3PX -0.08918 0.17924 0.07236 -0.32659 -0.46289 76 3PY 0.06837 -0.11251 -0.38078 -0.27678 0.07498 77 3PZ 0.25810 0.08647 -0.09182 -0.17410 -0.23273 78 4XX -0.01776 0.03250 -0.00947 0.00145 -0.04844 79 4YY 0.00182 0.04880 0.00450 -0.00920 -0.02341 80 4ZZ 0.03096 -0.04384 0.01451 0.01685 0.05304 81 4XY -0.00477 0.02494 -0.00664 -0.01106 0.03048 82 4XZ -0.00641 -0.06072 0.00506 0.01925 -0.02581 83 4YZ -0.01708 -0.09325 0.00052 0.03598 0.06471 84 10 H 1S 0.11751 -0.15203 0.03949 0.04295 -0.02153 85 2S 0.05268 0.45549 -0.05975 -0.12346 -0.38494 86 11 H 1S -0.00977 -0.14391 -0.03355 0.06484 0.01712 87 2S 0.17953 0.22768 0.11814 0.28439 0.22271 88 12 C 1S -0.00787 0.00179 0.00037 0.00447 -0.00759 89 2S -0.10850 0.30123 -0.00420 0.02663 -0.13565 90 2PX -0.05112 0.13017 -0.00562 0.11827 0.08241 91 2PY -0.00840 -0.01760 0.04175 -0.05593 -0.02276 92 2PZ 0.03553 -0.17456 -0.06261 0.13861 0.18880 93 3S 0.60049 -1.23015 -0.09721 -0.30781 0.71297 94 3PX 0.08929 0.17910 -0.07241 -0.32626 -0.46114 95 3PY 0.06835 0.11232 -0.38063 0.27662 -0.07581 96 3PZ -0.25792 0.08647 0.09188 -0.17435 -0.23276 97 4XX 0.01777 0.03250 0.00948 0.00141 -0.04858 98 4YY -0.00184 0.04881 -0.00452 -0.00921 -0.02346 99 4ZZ -0.03098 -0.04385 -0.01450 0.01688 0.05310 100 4XY -0.00476 -0.02495 -0.00662 0.01107 -0.03053 101 4XZ 0.00642 -0.06071 -0.00503 0.01925 -0.02582 102 4YZ -0.01707 0.09323 0.00050 -0.03595 -0.06467 103 13 H 1S 0.00979 -0.14387 0.03358 0.06471 0.01650 104 2S -0.17967 0.22764 -0.11808 0.28425 0.22175 105 14 H 1S -0.11751 -0.15188 -0.03943 0.04291 -0.02163 106 2S -0.05255 0.45513 0.05971 -0.12372 -0.38566 107 15 C 1S 0.00000 -0.00528 0.00001 0.05232 -0.05101 108 2S -0.00006 -0.08702 0.00013 0.81761 -0.78627 109 2PX 0.00004 0.22096 0.00002 0.16831 0.10878 110 2PY 0.16915 -0.00002 0.12324 -0.00003 -0.00007 111 2PZ 0.00001 -0.07486 0.00003 0.07341 0.00844 112 3S 0.00016 0.40713 -0.00024 -1.40284 1.65071 113 3PX -0.00003 -0.15064 -0.00002 -0.15890 -0.25129 114 3PY -0.56946 0.00004 -0.52692 0.00010 0.00001 115 3PZ -0.00005 0.12865 -0.00017 -0.58020 -0.19213 116 4XX -0.00002 -0.08739 0.00000 0.02811 -0.20962 117 4YY 0.00000 0.02557 0.00004 0.10915 -0.00388 118 4ZZ 0.00001 0.02367 -0.00001 0.02922 0.03402 119 4XY 0.06238 -0.00001 -0.05638 0.00001 -0.00007 120 4XZ 0.00001 0.04282 -0.00002 -0.07601 0.09107 121 4YZ 0.02631 -0.00001 -0.19720 0.00005 -0.00003 122 16 C 1S -0.01205 0.01974 0.00239 -0.01326 0.01071 123 2S -0.49433 0.16905 0.42425 0.10472 0.37493 124 2PX -0.01274 -0.02771 0.16503 0.02618 0.09707 125 2PY 0.02547 0.15417 0.10215 -0.06240 0.04463 126 2PZ 0.01020 0.23000 0.07958 0.09281 0.07948 127 3S 0.69337 0.09676 -2.26568 -0.03892 -0.17633 128 3PX 0.42215 -0.08949 0.12835 -0.23998 -0.05637 129 3PY -0.10811 -0.35118 -1.61250 0.25765 -0.35211 130 3PZ -0.65467 -0.37882 -1.17945 0.03116 -0.13789 131 4XX -0.05503 0.03038 0.06579 -0.09507 0.00095 132 4YY -0.01491 0.03873 -0.01313 0.00413 0.05308 133 4ZZ -0.04770 -0.03893 -0.05617 0.06802 -0.02835 134 4XY -0.00481 0.04593 0.03779 0.06906 0.03428 135 4XZ 0.09751 0.00820 0.02849 -0.02209 -0.02322 136 4YZ -0.02184 0.01033 -0.03332 0.02455 -0.07050 137 17 C 1S 0.01205 0.01974 -0.00240 -0.01327 0.01070 138 2S 0.49440 0.16890 -0.42427 0.10500 0.37565 139 2PX 0.01272 -0.02771 -0.16506 0.02628 0.09741 140 2PY 0.02544 -0.15425 0.10219 0.06232 -0.04498 141 2PZ -0.01014 0.22999 -0.07956 0.09286 0.07935 142 3S -0.69338 0.09684 2.26570 -0.03997 -0.17843 143 3PX -0.42211 -0.08955 -0.12835 -0.24010 -0.05788 144 3PY -0.10812 0.35153 -1.61274 -0.25689 0.35357 145 3PZ 0.65460 -0.37887 1.17936 0.03090 -0.13577 146 4XX 0.05503 0.03036 -0.06583 -0.09504 0.00086 147 4YY 0.01492 0.03872 0.01312 0.00413 0.05307 148 4ZZ 0.04770 -0.03892 0.05621 0.06800 -0.02821 149 4XY -0.00481 -0.04593 0.03775 -0.06907 -0.03426 150 4XZ -0.09752 0.00821 -0.02848 -0.02210 -0.02330 151 4YZ -0.02185 -0.01033 -0.03335 -0.02455 0.07041 152 18 H 1S 0.00002 0.09882 0.00003 0.20891 0.00236 153 2S -0.00005 -0.27753 0.00012 0.53712 -0.37974 154 19 H 1S -0.13599 0.12881 -0.39389 0.13660 -0.11609 155 2S -0.41763 -0.44679 -0.30535 -0.03872 0.04122 156 20 H 1S 0.13603 0.12889 0.39395 0.13651 -0.11544 157 2S 0.41753 -0.44713 0.30534 -0.03884 0.04149 158 21 H 1S 0.00002 0.14562 0.00001 0.09503 -0.08851 159 2S -0.00008 -0.23283 0.00001 0.08091 -0.55418 160 22 O 1S -0.01097 0.00403 0.00323 0.00410 0.00961 161 2S 0.21418 0.13380 0.26011 -0.02694 0.20289 162 2PX -0.08253 0.13827 -0.24224 -0.17345 0.12451 163 2PY -0.31255 0.04462 -0.12082 0.28169 -0.23610 164 2PZ 0.23532 0.04152 -0.32216 -0.12905 -0.05324 165 3S -0.27866 -0.21637 -0.26780 0.14163 -0.58551 166 3PX 0.35627 -0.13217 0.57832 0.22587 -0.11830 167 3PY 0.54130 0.01227 0.34022 -0.45876 0.36165 168 3PZ -0.39143 0.02088 0.40828 0.32222 0.16100 169 4XX 0.10167 0.05194 0.01143 0.00720 0.13811 170 4YY -0.00614 -0.00952 0.06239 0.02034 -0.06402 171 4ZZ 0.09339 0.06530 0.15919 -0.07782 0.11546 172 4XY -0.02736 -0.03284 -0.01447 -0.04612 -0.01557 173 4XZ 0.03505 -0.03610 -0.11675 -0.02193 -0.01776 174 4YZ 0.01414 -0.00337 0.02748 -0.00967 0.00054 175 23 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00963 176 2S -0.21415 0.13383 -0.26013 -0.02682 0.20314 177 2PX 0.08260 0.13825 0.24219 -0.17349 0.12448 178 2PY -0.31254 -0.04454 -0.12095 -0.28163 0.23647 179 2PZ -0.23534 0.04156 0.32210 -0.12916 -0.05314 180 3S 0.27859 -0.21650 0.26784 0.14141 -0.58688 181 3PX -0.35635 -0.13213 -0.57825 0.22596 -0.11869 182 3PY 0.54127 -0.01244 0.34043 0.45860 -0.36225 183 3PZ 0.39149 0.02083 -0.40813 0.32241 0.16100 184 4XX -0.10165 0.05196 -0.01142 0.00721 0.13826 185 4YY 0.00613 -0.00953 -0.06240 0.02037 -0.06396 186 4ZZ -0.09338 0.06532 -0.15921 -0.07776 0.11550 187 4XY -0.02736 0.03285 -0.01448 0.04612 0.01554 188 4XZ -0.03506 -0.03607 0.11675 -0.02198 -0.01767 189 4YZ 0.01415 0.00335 0.02749 0.00967 -0.00059 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19960 1.20299 1.25152 1 1 C 1S 0.00073 0.01033 -0.00793 -0.01085 0.00995 2 2S 0.11918 0.38165 -0.00392 -0.34126 0.07720 3 2PX -0.04016 -0.06515 -0.01359 -0.12720 0.09263 4 2PY -0.04163 -0.05394 0.03274 -0.07542 0.02307 5 2PZ 0.00604 0.00934 -0.02550 0.15363 -0.07792 6 3S -0.76840 -1.15560 0.17750 -0.04033 -0.64632 7 3PX 0.52555 -0.06350 -0.14048 0.26746 -0.17549 8 3PY 0.21015 0.16306 -0.29917 -0.73759 0.15672 9 3PZ -0.72361 0.39595 0.21065 -0.98575 0.52267 10 4XX 0.04352 -0.01560 -0.00062 0.03700 -0.03395 11 4YY 0.00507 0.04666 0.01636 -0.01096 0.04269 12 4ZZ -0.02907 0.01731 -0.03770 -0.06249 0.01591 13 4XY 0.02934 -0.05033 -0.01019 -0.01464 0.14151 14 4XZ -0.05652 -0.00735 -0.07825 -0.00941 -0.02794 15 4YZ -0.04874 -0.05239 0.00965 -0.03755 0.00603 16 2 C 1S -0.00071 0.01033 -0.00800 0.01081 0.00994 17 2S -0.11857 0.38141 -0.00607 0.34131 0.07682 18 2PX 0.04034 -0.06503 -0.01435 0.12724 0.09266 19 2PY -0.04193 0.05386 -0.03229 -0.07573 -0.02303 20 2PZ -0.00642 0.00927 -0.02458 -0.15387 -0.07790 21 3S 0.76828 -1.15374 0.17790 0.04137 -0.64590 22 3PX -0.52595 -0.06455 -0.13860 -0.26857 -0.17602 23 3PY 0.21108 -0.16306 0.30300 -0.73534 -0.15630 24 3PZ 0.72465 0.39768 0.20431 0.98756 0.52315 25 4XX -0.04361 -0.01568 -0.00039 -0.03705 -0.03393 26 4YY -0.00493 0.04664 0.01630 0.01110 0.04269 27 4ZZ 0.02907 0.01736 -0.03808 0.06227 0.01584 28 4XY 0.02944 0.05039 0.01027 -0.01461 -0.14149 29 4XZ 0.05654 -0.00725 -0.07833 0.00899 -0.02792 30 4YZ -0.04877 0.05229 -0.00941 -0.03761 -0.00604 31 3 C 1S -0.00034 -0.03050 0.00080 -0.01807 -0.02269 32 2S 0.48308 -0.55062 0.17840 -0.14750 -0.44887 33 2PX -0.09366 -0.03419 -0.12390 0.06320 0.09819 34 2PY -0.23636 0.11080 0.13068 -0.37746 -0.02462 35 2PZ 0.07286 0.00475 -0.05140 0.04320 0.00611 36 3S -0.31043 2.12381 -0.58945 1.70698 0.84842 37 3PX 0.57870 0.31756 0.05833 -0.53618 -0.73330 38 3PY 0.44794 -0.55780 -0.57648 1.78613 0.18523 39 3PZ -0.25015 -0.07858 0.14801 -0.07562 0.55796 40 4XX -0.05152 -0.02268 -0.10522 0.06249 -0.02827 41 4YY 0.04500 -0.03276 0.08715 -0.13570 -0.00650 42 4ZZ 0.04520 -0.00928 0.01613 0.02797 -0.03849 43 4XY 0.04815 0.02073 -0.06523 0.00055 0.01034 44 4XZ -0.07619 0.04116 0.01848 -0.07255 -0.04158 45 4YZ 0.02987 -0.00379 0.00220 -0.06608 -0.02950 46 4 C 1S 0.00037 -0.03050 0.00070 0.01807 -0.02270 47 2S -0.48295 -0.55144 0.17763 0.14825 -0.44896 48 2PX 0.09370 -0.03405 -0.12356 -0.06383 0.09824 49 2PY -0.23608 -0.11132 -0.12842 -0.37821 0.02477 50 2PZ -0.07297 0.00460 -0.05108 -0.04348 0.00610 51 3S 0.31019 2.12394 -0.57926 -1.70996 0.84875 52 3PX -0.57880 0.31683 0.05533 0.53615 -0.73375 53 3PY 0.44822 0.55910 0.56615 1.79001 -0.18642 54 3PZ 0.25013 -0.07810 0.14746 0.07657 0.55784 55 4XX 0.05137 -0.02262 -0.10489 -0.06313 -0.02820 56 4YY -0.04495 -0.03280 0.08638 0.13625 -0.00657 57 4ZZ -0.04507 -0.00937 0.01632 -0.02792 -0.03850 58 4XY 0.04808 -0.02066 0.06518 0.00092 -0.01034 59 4XZ 0.07620 0.04130 0.01803 0.07264 -0.04162 60 4YZ 0.02985 0.00382 -0.00181 -0.06607 0.02956 61 5 H 1S 0.36985 -0.07028 -0.13138 0.06540 -0.01859 62 2S 0.32725 0.13718 -0.18699 0.21567 -0.26583 63 6 H 1S -0.37003 -0.07100 -0.13080 -0.06635 -0.01885 64 2S -0.32787 0.13642 -0.18555 -0.21717 -0.26618 65 7 H 1S -0.02281 -0.10252 0.11648 -0.54207 -0.11324 66 2S -0.16286 0.03414 0.28122 -0.85179 -0.30891 67 8 H 1S 0.02334 -0.10232 0.11334 0.54291 -0.11356 68 2S 0.16261 0.03463 0.27626 0.85341 -0.30940 69 9 C 1S 0.03030 0.02185 -0.02570 -0.01292 -0.04969 70 2S 0.35247 0.37207 -0.41286 -0.15101 -1.01082 71 2PX 0.15300 0.12473 0.10141 -0.16826 0.18921 72 2PY -0.00304 0.04698 0.01558 -0.05184 0.10149 73 2PZ 0.02833 -0.01089 -0.02789 0.01966 -0.03558 74 3S -1.22038 -1.52823 0.95141 1.46793 2.07815 75 3PX -0.84496 0.03128 -0.08028 0.71347 -0.42289 76 3PY -0.28600 -0.37142 0.32427 -1.10875 0.20740 77 3PZ -0.19114 -0.30386 -0.09645 0.40862 0.15205 78 4XX 0.08627 0.00662 0.00597 -0.07627 -0.05026 79 4YY 0.01134 0.03133 -0.03849 0.01716 -0.08256 80 4ZZ -0.04040 0.02225 -0.03367 0.04574 -0.02760 81 4XY -0.01959 0.07476 0.03764 -0.05578 -0.01030 82 4XZ -0.00161 0.01786 -0.08420 -0.00419 0.03986 83 4YZ 0.01196 -0.01887 -0.10148 0.04612 0.05642 84 10 H 1S 0.00736 0.05982 -0.11891 0.16892 -0.16699 85 2S 0.29468 0.16157 -0.32653 0.08930 -0.35622 86 11 H 1S 0.29784 0.06915 -0.17821 -0.11517 -0.17674 87 2S 0.48329 0.29233 -0.06840 -0.24768 -0.14667 88 12 C 1S -0.03031 0.02180 -0.02577 0.01275 -0.04970 89 2S -0.35279 0.37153 -0.41375 0.14802 -1.01086 90 2PX -0.15345 0.12451 0.10045 0.16882 0.18912 91 2PY -0.00293 -0.04699 -0.01527 -0.05189 -0.10144 92 2PZ -0.02883 -0.01092 -0.02780 -0.01998 -0.03550 93 3S 1.22125 -1.52663 0.95985 -1.46130 2.07901 94 3PX 0.84609 0.03254 -0.07602 -0.71342 -0.42255 95 3PY -0.28626 0.37065 -0.31765 -1.11103 -0.20694 96 3PZ 0.19244 -0.30381 -0.09390 -0.40878 0.15217 97 4XX -0.08618 0.00652 0.00556 0.07626 -0.05031 98 4YY -0.01135 0.03130 -0.03838 -0.01744 -0.08255 99 4ZZ 0.04026 0.02231 -0.03346 -0.04594 -0.02755 100 4XY -0.01944 -0.07482 -0.03733 -0.05601 0.01035 101 4XZ 0.00159 0.01787 -0.08422 0.00374 0.03986 102 4YZ 0.01208 0.01889 0.10120 0.04668 -0.05643 103 13 H 1S -0.29797 0.06870 -0.17890 0.11397 -0.17681 104 2S -0.48441 0.29157 -0.06981 0.24684 -0.14679 105 14 H 1S -0.00738 0.05971 -0.11792 -0.16965 -0.16692 106 2S -0.29394 0.16103 -0.32582 -0.09121 -0.35623 107 15 C 1S 0.00003 0.00537 -0.03742 -0.00010 0.03728 108 2S 0.00053 0.08058 -0.59455 -0.00163 0.59561 109 2PX -0.00018 0.04550 -0.08261 -0.00025 -0.02467 110 2PY -0.08544 -0.00005 -0.00017 0.05381 0.00001 111 2PZ 0.00004 -0.04806 0.14551 0.00040 -0.07809 112 3S -0.00110 -0.28365 1.68996 0.00471 -1.71794 113 3PX 0.00034 -0.17371 -0.16487 -0.00038 -0.00854 114 3PY 0.01212 0.00003 0.00074 -0.28569 0.00010 115 3PZ 0.00056 -0.44333 -0.52670 -0.00131 0.40252 116 4XX 0.00031 -0.12857 0.07267 0.00025 0.05276 117 4YY -0.00005 0.02215 -0.06309 -0.00019 -0.03785 118 4ZZ -0.00012 0.09973 -0.04309 -0.00014 0.04173 119 4XY -0.06629 -0.00004 0.00004 -0.01340 0.00001 120 4XZ -0.00007 -0.03806 -0.13921 -0.00040 -0.00375 121 4YZ -0.02377 -0.00003 0.00002 -0.00207 -0.00001 122 16 C 1S 0.00515 0.01876 0.00865 -0.00220 0.01885 123 2S -0.36965 0.18755 0.42709 -0.15160 0.48295 124 2PX -0.17553 0.01005 0.16611 -0.05978 0.21608 125 2PY -0.20098 0.00317 0.01922 0.12787 -0.09731 126 2PZ 0.08611 0.00377 -0.07459 -0.13149 -0.01919 127 3S 1.25879 0.01909 -1.11326 -0.60921 -0.80838 128 3PX 0.78952 -0.43429 0.21552 0.25484 -0.69509 129 3PY 0.93701 -0.09586 0.00232 -0.78046 0.39705 130 3PZ -1.11296 0.10223 -0.26505 0.28517 0.27169 131 4XX 0.04991 0.04594 0.02243 -0.01354 0.10473 132 4YY -0.00074 0.00140 0.08779 -0.00861 0.00859 133 4ZZ -0.06039 0.03073 -0.11422 -0.01124 -0.03672 134 4XY 0.00073 -0.06569 -0.11797 0.02200 0.03189 135 4XZ 0.03234 -0.00404 -0.05403 0.05154 0.01884 136 4YZ -0.05426 -0.11577 0.00877 0.02853 0.08205 137 17 C 1S -0.00520 0.01875 0.00864 0.00226 0.01885 138 2S 0.36868 0.18826 0.42626 0.15420 0.48294 139 2PX 0.17539 0.01033 0.16573 0.06076 0.21600 140 2PY -0.20089 -0.00346 -0.01989 0.12777 0.09727 141 2PZ -0.08634 0.00369 -0.07536 0.13109 -0.01919 142 3S -1.25857 0.01689 -1.11685 0.60222 -0.80920 143 3PX -0.78862 -0.43541 0.21696 -0.25361 -0.69443 144 3PY 0.93617 0.09720 0.00226 -0.78073 -0.39653 145 3PZ 1.11316 0.10373 -0.26329 -0.28683 0.27123 146 4XX -0.04994 0.04586 0.02238 0.01372 0.10476 147 4YY 0.00065 0.00139 0.08774 0.00911 0.00860 148 4ZZ 0.06035 0.03085 -0.11428 0.01054 -0.03678 149 4XY 0.00073 0.06570 0.11784 0.02268 -0.03191 150 4XZ -0.03228 -0.00411 -0.05374 -0.05184 0.01886 151 4YZ -0.05461 0.11569 -0.00890 0.02840 -0.08205 152 18 H 1S -0.00020 0.20206 -0.14658 -0.00046 0.08961 153 2S 0.00030 -0.00259 -0.04596 -0.00016 0.07195 154 19 H 1S -0.34207 0.03345 -0.18015 0.03824 0.08921 155 2S -0.10172 0.12926 0.29923 -0.13509 0.52865 156 20 H 1S 0.34214 0.03395 -0.17994 -0.03920 0.08911 157 2S 0.10145 0.12939 0.29858 0.13695 0.52841 158 21 H 1S 0.00011 -0.07470 -0.30369 -0.00083 0.18731 159 2S 0.00046 0.00431 -0.38845 -0.00101 0.39043 160 22 O 1S -0.00895 0.01451 -0.01741 -0.00160 -0.00470 161 2S -0.11388 0.20088 -0.30307 -0.06095 0.07031 162 2PX 0.03297 -0.04152 -0.33875 -0.15582 0.16414 163 2PY 0.19462 -0.02501 -0.04965 -0.05766 0.05317 164 2PZ -0.02497 -0.47686 -0.02103 0.03023 -0.05154 165 3S 0.70781 -0.59126 0.72194 -0.02708 0.08737 166 3PX 0.18271 -0.04952 0.88064 0.27634 -0.39545 167 3PY -0.34246 -0.01309 0.07856 0.17341 -0.05106 168 3PZ -0.03698 0.90232 -0.09590 -0.13755 0.15847 169 4XX -0.07145 0.10884 -0.13989 -0.02826 -0.05575 170 4YY -0.02404 0.02557 -0.03883 -0.02723 0.05015 171 4ZZ -0.02300 0.04187 -0.07902 0.01848 0.02730 172 4XY -0.01216 -0.05389 0.00805 -0.02299 0.00481 173 4XZ -0.04919 -0.00479 0.04086 0.03549 -0.03435 174 4YZ -0.01631 -0.09888 -0.05329 0.03871 -0.03917 175 23 O 1S 0.00891 0.01452 -0.01742 0.00149 -0.00470 176 2S 0.11310 0.20104 -0.30340 0.05914 0.07024 177 2PX -0.03314 -0.04155 -0.33954 0.15395 0.16406 178 2PY 0.19425 0.02532 0.04997 -0.05743 -0.05319 179 2PZ 0.02591 -0.47678 -0.02088 -0.03017 -0.05144 180 3S -0.70558 -0.59219 0.72179 0.03158 0.08776 181 3PX -0.18237 -0.04977 0.88194 -0.27132 -0.39514 182 3PY -0.34202 0.01254 -0.07957 0.17303 0.05102 183 3PZ 0.03510 0.90231 -0.09660 0.13662 0.15820 184 4XX 0.07096 0.10895 -0.14005 0.02738 -0.05580 185 4YY 0.02412 0.02559 -0.03900 0.02702 0.05012 186 4ZZ 0.02271 0.04190 -0.07890 -0.01892 0.02730 187 4XY -0.01231 0.05386 -0.00794 -0.02305 -0.00479 188 4XZ 0.04924 -0.00472 0.04105 -0.03528 -0.03436 189 4YZ -0.01646 0.09886 0.05307 0.03901 0.03916 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31431 1.32933 1.39991 1.41504 1 1 C 1S 0.03117 0.02922 0.00907 -0.00355 0.04953 2 2S 0.67351 0.56128 0.32292 0.03772 0.90303 3 2PX -0.18857 -0.05158 -0.03619 0.05436 0.12236 4 2PY 0.03636 -0.05317 0.07036 0.06914 -0.02590 5 2PZ 0.04535 -0.00425 -0.09303 0.00738 -0.07054 6 3S -1.59981 -2.59991 -0.33436 0.50907 -5.14111 7 3PX 1.06426 0.21041 -0.00225 -0.16903 -1.04395 8 3PY 0.11332 0.12609 -0.20082 -0.53623 -2.77084 9 3PZ -1.10861 0.28802 0.31158 0.09137 2.23191 10 4XX -0.05958 0.00901 -0.14619 -0.06642 -0.11372 11 4YY 0.01021 0.01265 0.05376 -0.02261 -0.01070 12 4ZZ 0.11230 0.03851 0.07479 0.10894 0.15335 13 4XY -0.00796 -0.00974 -0.00620 0.10964 -0.02338 14 4XZ -0.04925 -0.01278 0.05168 0.19403 0.16030 15 4YZ -0.04930 -0.04450 0.02241 0.00903 -0.02005 16 2 C 1S -0.03118 -0.02923 0.00909 -0.00350 -0.04953 17 2S -0.67362 -0.56141 0.32339 0.03866 -0.90281 18 2PX 0.18854 0.05157 -0.03617 0.05444 -0.12236 19 2PY 0.03638 -0.05318 -0.07036 -0.06909 -0.02601 20 2PZ -0.04530 0.00430 -0.09305 0.00733 0.07038 21 3S 1.60004 2.60046 -0.33672 0.50353 5.14154 22 3PX -1.06416 -0.21043 -0.00263 -0.16989 1.04371 23 3PY 0.11329 0.12638 0.20179 0.53888 -2.77031 24 3PZ 1.10840 -0.28815 0.31257 0.09352 -2.23190 25 4XX 0.05958 -0.00900 -0.14622 -0.06650 0.11371 26 4YY -0.01024 -0.01267 0.05376 -0.02261 0.01070 27 4ZZ -0.11229 -0.03851 0.07484 0.10906 -0.15335 28 4XY -0.00794 -0.00973 0.00623 -0.10962 -0.02346 29 4XZ 0.04928 0.01281 0.05171 0.19416 -0.16029 30 4YZ -0.04929 -0.04450 -0.02241 -0.00900 -0.02017 31 3 C 1S 0.00269 -0.00523 0.01337 0.00486 -0.00687 32 2S 0.03685 0.26605 0.15228 0.06320 0.12614 33 2PX 0.00630 -0.11123 -0.03431 -0.01704 -0.01392 34 2PY 0.04650 -0.05502 -0.02073 0.03427 -0.07727 35 2PZ 0.03070 0.07827 -0.00735 0.02833 -0.19219 36 3S 0.03281 -0.98440 -0.49556 -0.11424 -2.03427 37 3PX 0.15721 0.18323 -0.03394 0.40237 -0.52268 38 3PY -0.85794 0.42925 -0.16377 -0.50470 1.92280 39 3PZ -0.02069 -0.94168 0.21959 -0.51235 0.42052 40 4XX 0.02098 0.00189 -0.06974 0.17007 -0.03987 41 4YY 0.03074 -0.01255 0.03481 0.02005 -0.10294 42 4ZZ -0.03154 -0.01545 0.02081 -0.18126 0.09066 43 4XY -0.07051 -0.04547 0.09547 0.10140 -0.21608 44 4XZ 0.01307 -0.04326 -0.06415 -0.11994 0.06574 45 4YZ 0.02545 -0.02120 -0.02057 -0.05696 0.04067 46 4 C 1S -0.00268 0.00523 0.01337 0.00485 0.00690 47 2S -0.03667 -0.26588 0.15237 0.06331 -0.12580 48 2PX -0.00632 0.11119 -0.03431 -0.01705 0.01384 49 2PY 0.04649 -0.05508 0.02073 -0.03411 -0.07717 50 2PZ -0.03070 -0.07824 -0.00744 0.02816 0.19213 51 3S -0.03336 0.98385 -0.49665 -0.11578 2.03347 52 3PX -0.15703 -0.18307 -0.03414 0.40209 0.52314 53 3PY -0.85788 0.42958 0.16315 0.50251 1.92285 54 3PZ 0.02067 0.94138 0.21964 -0.51233 -0.42070 55 4XX -0.02099 -0.00187 -0.06969 0.17008 0.04003 56 4YY -0.03071 0.01259 0.03478 0.01992 0.10287 57 4ZZ 0.03155 0.01540 0.02079 -0.18119 -0.09074 58 4XY -0.07054 -0.04547 -0.09538 -0.10120 -0.21605 59 4XZ -0.01310 0.04324 -0.06414 -0.11987 -0.06581 60 4YZ 0.02542 -0.02120 0.02056 0.05694 0.04078 61 5 H 1S 0.44726 0.19593 -0.05013 -0.14871 -0.38546 62 2S 0.73900 0.30848 -0.06926 -0.15460 -0.72784 63 6 H 1S -0.44724 -0.19601 -0.05028 -0.14904 0.38544 64 2S -0.73889 -0.30850 -0.06949 -0.15519 0.72765 65 7 H 1S 0.23826 -0.03848 0.16172 0.15265 -0.25618 66 2S 0.29062 0.01343 0.04424 0.21571 -0.48493 67 8 H 1S -0.23819 0.03856 0.16166 0.15230 0.25644 68 2S -0.29052 -0.01318 0.04416 0.21508 0.48498 69 9 C 1S -0.00226 -0.01044 -0.02368 0.01802 -0.01164 70 2S -0.15612 -0.22395 -0.47511 0.19949 -0.13361 71 2PX -0.01327 -0.05945 0.04666 -0.11350 0.05484 72 2PY -0.01827 0.01179 0.04041 -0.04614 0.00472 73 2PZ -0.13747 -0.03576 -0.06038 -0.09422 0.16670 74 3S -0.07693 0.78843 0.98368 -0.80090 1.66474 75 3PX 0.33946 0.60521 -0.12070 0.40331 -1.03485 76 3PY 0.33738 -0.56063 0.15470 -0.11240 -0.09478 77 3PZ 0.32107 0.25689 0.20553 0.07689 -0.34438 78 4XX -0.05249 -0.05322 0.02882 -0.14511 0.08968 79 4YY -0.01896 -0.00319 -0.02690 0.03316 -0.00986 80 4ZZ 0.04476 0.04362 -0.05755 0.12908 -0.07445 81 4XY 0.03370 -0.02310 -0.08174 0.06339 -0.02819 82 4XZ -0.02048 -0.01882 0.06611 0.05461 -0.08538 83 4YZ -0.01577 -0.00524 0.02221 0.16986 -0.04770 84 10 H 1S 0.02920 0.07105 -0.08841 0.10206 -0.19929 85 2S 0.03010 -0.04833 -0.03601 0.18966 -0.32900 86 11 H 1S -0.08398 -0.14722 -0.10333 0.09524 0.10446 87 2S -0.22134 -0.20801 -0.16664 -0.15199 0.24694 88 12 C 1S 0.00227 0.01045 -0.02368 0.01803 0.01165 89 2S 0.15635 0.22412 -0.47509 0.19965 0.13369 90 2PX 0.01320 0.05941 0.04663 -0.11347 -0.05494 91 2PY -0.01822 0.01183 -0.04041 0.04610 0.00472 92 2PZ 0.13751 0.03576 -0.06034 -0.09407 -0.16675 93 3S 0.07662 -0.78884 0.98404 -0.80023 -1.66499 94 3PX -0.33943 -0.60496 -0.12090 0.40257 1.03503 95 3PY 0.33726 -0.56075 -0.15478 0.11283 -0.09451 96 3PZ -0.32122 -0.25698 0.20558 0.07660 0.34471 97 4XX 0.05252 0.05319 0.02878 -0.14504 -0.08987 98 4YY 0.01898 0.00320 -0.02688 0.03312 0.00990 99 4ZZ -0.04477 -0.04358 -0.05751 0.12908 0.07458 100 4XY 0.03375 -0.02313 0.08176 -0.06335 -0.02820 101 4XZ 0.02048 0.01881 0.06609 0.05452 0.08540 102 4YZ -0.01573 -0.00526 -0.02219 -0.16983 -0.04787 103 13 H 1S 0.08402 0.14724 -0.10328 0.09539 -0.10438 104 2S 0.22139 0.20802 -0.16666 -0.15169 -0.24707 105 14 H 1S -0.02920 -0.07100 -0.08842 0.10198 0.19939 106 2S -0.03007 0.04831 -0.03608 0.18951 0.32916 107 15 C 1S -0.00001 -0.00001 -0.02261 -0.01888 0.00001 108 2S -0.00013 -0.00014 -0.45080 -0.20956 0.00013 109 2PX 0.00000 -0.00001 0.11656 0.01171 0.00003 110 2PY -0.06309 0.20286 0.00001 -0.00002 -0.01396 111 2PZ -0.00001 0.00002 0.00356 0.00147 0.00001 112 3S 0.00031 0.00045 1.47737 0.84511 -0.00041 113 3PX 0.00000 0.00007 -0.16318 0.00639 -0.00024 114 3PY -0.55355 1.22025 0.00019 0.00001 -0.18472 115 3PZ -0.00006 0.00008 -0.36977 -0.17749 -0.00026 116 4XX -0.00003 0.00002 -0.23561 0.00783 -0.00005 117 4YY 0.00000 0.00001 0.17134 -0.04017 -0.00001 118 4ZZ 0.00001 -0.00004 0.03103 0.03383 0.00007 119 4XY -0.03113 0.13711 0.00002 0.00001 -0.02981 120 4XZ 0.00003 0.00000 0.13750 -0.10838 -0.00004 121 4YZ 0.13791 -0.15991 0.00000 0.00000 0.02515 122 16 C 1S -0.02562 0.00956 -0.00970 -0.00082 -0.01113 123 2S -0.35285 -0.21762 -0.22768 -0.05498 -0.43074 124 2PX 0.03960 -0.04216 -0.06771 -0.08524 -0.15592 125 2PY 0.01679 -0.00709 0.03188 0.04332 0.06698 126 2PZ -0.11204 -0.13181 -0.11004 0.07890 -0.05173 127 3S 1.89836 0.80602 0.30299 0.12049 1.17200 128 3PX -0.59164 -0.81555 -0.07508 0.22852 0.18360 129 3PY 1.30744 -0.56421 -0.00448 -0.15234 0.37599 130 3PZ 0.67932 1.35635 0.26603 -0.22022 0.28000 131 4XX -0.12561 0.07898 -0.15449 0.20370 0.06923 132 4YY 0.01033 -0.00529 0.00758 0.02280 0.01297 133 4ZZ 0.09127 -0.00619 0.08744 -0.24568 -0.08036 134 4XY -0.02489 0.01107 0.24784 0.05573 -0.02217 135 4XZ 0.04606 -0.02120 0.11899 0.01121 0.06159 136 4YZ -0.00478 0.00068 0.02428 0.07458 -0.00704 137 17 C 1S 0.02561 -0.00956 -0.00971 -0.00082 0.01110 138 2S 0.35262 0.21764 -0.22784 -0.05535 0.43031 139 2PX -0.03968 0.04215 -0.06774 -0.08538 0.15572 140 2PY 0.01672 -0.00713 -0.03190 -0.04342 0.06700 141 2PZ 0.11206 0.13185 -0.11010 0.07880 0.05164 142 3S -1.89795 -0.80626 0.30345 0.12123 -1.17099 143 3PX 0.59187 0.81584 -0.07512 0.22855 -0.18361 144 3PY 1.30772 -0.56404 0.00417 0.15238 0.37617 145 3PZ -0.67930 -1.35668 0.26624 -0.21963 -0.27960 146 4XX 0.12554 -0.07899 -0.15448 0.20375 -0.06895 147 4YY -0.01033 0.00532 0.00758 0.02282 -0.01303 148 4ZZ -0.09124 0.00615 0.08742 -0.24576 0.08014 149 4XY -0.02493 0.01111 -0.24785 -0.05572 -0.02256 150 4XZ -0.04606 0.02117 0.11901 0.01125 -0.06146 151 4YZ -0.00476 0.00071 -0.02428 -0.07455 -0.00730 152 18 H 1S -0.00001 -0.00005 -0.00081 -0.07501 0.00007 153 2S -0.00004 -0.00005 -0.13069 -0.10662 0.00010 154 19 H 1S 0.19118 0.11310 0.10666 -0.01374 0.02712 155 2S 0.28857 0.20177 0.01907 -0.17488 0.02187 156 20 H 1S -0.19119 -0.11315 0.10670 -0.01366 -0.02718 157 2S -0.28880 -0.20185 0.01915 -0.17481 -0.02187 158 21 H 1S -0.00003 -0.00004 -0.15790 -0.12186 -0.00003 159 2S -0.00007 -0.00004 -0.42771 -0.09766 -0.00005 160 22 O 1S 0.01586 -0.00317 0.02312 0.00412 0.00570 161 2S 0.08191 -0.05092 0.16107 0.02992 0.03198 162 2PX -0.29760 0.40071 -0.13385 -0.09174 -0.05713 163 2PY 0.01110 -0.20431 -0.03469 -0.00213 0.00030 164 2PZ -0.07449 -0.22280 -0.06896 -0.01146 0.00966 165 3S -0.80765 -0.25192 -0.83277 -0.12457 -0.28188 166 3PX 0.54038 -1.41962 0.30842 0.27715 0.10524 167 3PY -0.26423 0.56991 -0.09559 -0.04480 -0.07864 168 3PZ 0.05210 0.70367 0.10800 0.09008 -0.02513 169 4XX 0.09914 -0.02082 0.20353 -0.15972 -0.04829 170 4YY 0.03540 -0.10554 -0.14809 0.01983 0.02453 171 4ZZ -0.03100 0.08107 0.14087 0.16707 0.06221 172 4XY -0.07209 0.05405 -0.10628 -0.07784 -0.06252 173 4XZ 0.09991 0.01066 0.03846 -0.05983 0.01870 174 4YZ -0.03432 0.00585 0.09221 -0.11411 -0.03449 175 23 O 1S -0.01586 0.00316 0.02312 0.00412 -0.00569 176 2S -0.08193 0.05080 0.16111 0.02990 -0.03190 177 2PX 0.29757 -0.40080 -0.13399 -0.09175 0.05708 178 2PY 0.01114 -0.20434 0.03469 0.00219 0.00034 179 2PZ 0.07454 0.22288 -0.06895 -0.01148 -0.00982 180 3S 0.80759 0.25222 -0.83309 -0.12480 0.28151 181 3PX -0.54030 1.41993 0.30872 0.27705 -0.10538 182 3PY -0.26432 0.57000 0.09568 0.04469 -0.07874 183 3PZ -0.05224 -0.70390 0.10795 0.09015 0.02575 184 4XX -0.09910 0.02077 0.20353 -0.15976 0.04811 185 4YY -0.03546 0.10551 -0.14804 0.01979 -0.02455 186 4ZZ 0.03102 -0.08109 0.14087 0.16716 -0.06189 187 4XY -0.07207 0.05404 0.10631 0.07790 -0.06239 188 4XZ -0.09990 -0.01064 0.03849 -0.05979 -0.01878 189 4YZ -0.03438 0.00586 -0.09226 0.11411 -0.03435 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56389 1 1 C 1S -0.00267 0.00163 -0.00073 0.00376 -0.00230 2 2S -0.00545 -0.17446 -0.16638 -0.13236 0.11634 3 2PX 0.07812 -0.07062 0.03914 0.04429 -0.05906 4 2PY 0.04393 -0.08796 -0.00472 -0.07033 0.02255 5 2PZ 0.03101 0.13655 0.06152 0.19851 -0.01875 6 3S 0.38226 -0.40553 0.87272 -0.51786 0.51543 7 3PX -0.17736 0.07238 0.38904 0.20616 0.36320 8 3PY -0.41800 0.51503 0.28443 0.59062 0.27595 9 3PZ 0.15095 -0.20461 -0.87017 -0.27031 -0.38688 10 4XX -0.14197 -0.03455 -0.01585 -0.09013 -0.08198 11 4YY 0.01131 0.00713 -0.00376 -0.06486 -0.00012 12 4ZZ 0.14466 0.02641 0.04311 0.18480 0.05808 13 4XY 0.04860 0.24114 0.02022 -0.40932 0.02203 14 4XZ 0.18516 0.06337 0.10525 0.04768 -0.03182 15 4YZ -0.05617 0.00897 -0.02366 -0.26785 0.01035 16 2 C 1S -0.00271 0.00162 0.00072 0.00375 0.00230 17 2S -0.00612 -0.17448 0.16643 -0.13250 -0.11625 18 2PX 0.07800 -0.07067 -0.03913 0.04429 0.05906 19 2PY -0.04395 0.08792 -0.00474 0.07030 0.02250 20 2PZ 0.03106 0.13651 -0.06156 0.19851 0.01866 21 3S 0.38604 -0.40485 -0.87258 -0.51726 -0.51512 22 3PX -0.17654 0.07233 -0.38899 0.20604 -0.36329 23 3PY 0.41579 -0.51530 0.28456 -0.59109 0.27630 24 3PZ 0.14928 -0.20465 0.87019 -0.27026 0.38706 25 4XX -0.14185 -0.03451 0.01587 -0.09004 0.08202 26 4YY 0.01132 0.00715 0.00374 -0.06489 0.00013 27 4ZZ 0.14451 0.02633 -0.04311 0.18474 -0.05815 28 4XY -0.04860 -0.24112 0.02039 0.40935 0.02189 29 4XZ 0.18501 0.06324 -0.10530 0.04766 0.03180 30 4YZ 0.05615 -0.00900 -0.02364 0.26781 0.01025 31 3 C 1S -0.01079 -0.04231 -0.00028 -0.01461 -0.02192 32 2S -0.09061 -0.48600 0.14085 -0.06220 -0.41644 33 2PX 0.03343 0.06887 -0.13454 0.03967 0.07308 34 2PY 0.08529 -0.04520 0.02388 -0.03547 0.06149 35 2PZ 0.06330 0.06737 -0.02460 0.01698 0.04953 36 3S 0.16313 1.73959 0.22060 0.14502 1.51071 37 3PX 0.13890 0.09180 0.04211 -0.67306 0.29114 38 3PY -0.35064 0.33661 -0.46188 0.54000 -0.83536 39 3PZ -0.42279 -0.09759 0.35592 0.51692 -0.25123 40 4XX 0.04847 -0.13958 -0.10985 -0.02558 0.00828 41 4YY 0.08146 0.01964 0.02668 -0.00023 0.01447 42 4ZZ -0.14003 0.07064 0.06684 0.01354 0.00637 43 4XY 0.13845 0.18335 -0.12817 0.03939 0.08374 44 4XZ -0.10007 -0.10611 0.06128 0.05449 0.08720 45 4YZ -0.01118 0.16328 -0.02036 -0.03368 0.07278 46 4 C 1S -0.01079 -0.04230 0.00031 -0.01460 0.02192 47 2S -0.09076 -0.48610 -0.14049 -0.06209 0.41642 48 2PX 0.03346 0.06897 0.13448 0.03965 -0.07309 49 2PY -0.08533 0.04511 0.02384 0.03542 0.06148 50 2PZ 0.06348 0.06742 0.02455 0.01699 -0.04954 51 3S 0.16483 1.73956 -0.22184 0.14441 -1.51057 52 3PX 0.13928 0.09168 -0.04217 -0.67318 -0.29085 53 3PY 0.35193 -0.33612 -0.46167 -0.53991 -0.83513 54 3PZ -0.42333 -0.09750 -0.35566 0.51684 0.25076 55 4XX 0.04857 -0.13950 0.10992 -0.02551 -0.00820 56 4YY 0.08152 0.01970 -0.02668 -0.00022 -0.01450 57 4ZZ -0.14015 0.07052 -0.06687 0.01345 -0.00641 58 4XY -0.13863 -0.18347 -0.12804 -0.03942 0.08376 59 4XZ -0.10014 -0.10621 -0.06120 0.05441 -0.08720 60 4YZ 0.01124 -0.16331 -0.02029 0.03375 0.07282 61 5 H 1S -0.17137 0.07840 0.16836 0.07804 0.04452 62 2S -0.16484 0.23281 0.28839 0.28737 0.17325 63 6 H 1S -0.17107 0.07836 -0.16837 0.07803 -0.04457 64 2S -0.16424 0.23279 -0.28843 0.28737 -0.17342 65 7 H 1S -0.02409 -0.24037 0.04479 -0.18986 0.06562 66 2S 0.15806 -0.32297 0.17378 -0.22277 0.12612 67 8 H 1S -0.02395 -0.24024 -0.04463 -0.18980 -0.06557 68 2S 0.15834 -0.32280 -0.17357 -0.22267 -0.12601 69 9 C 1S 0.00349 0.03314 -0.01577 -0.01335 0.03625 70 2S -0.11496 0.38842 -0.20420 -0.17952 0.45650 71 2PX 0.07361 0.02903 -0.01030 -0.04528 0.07829 72 2PY 0.04554 -0.03212 -0.00599 0.05144 0.04417 73 2PZ -0.06994 0.03216 -0.05654 0.09620 0.00784 74 3S -0.30025 -1.21803 0.52077 0.88439 -2.30644 75 3PX 0.06985 0.05378 0.12683 -0.23113 -0.02744 76 3PY -0.16013 -0.32902 0.15361 0.14696 0.25771 77 3PZ 0.04675 -0.26530 0.23771 0.04795 -0.35581 78 4XX -0.05390 0.20159 -0.01906 -0.00380 0.06814 79 4YY 0.00680 0.03582 -0.01412 0.05403 -0.00585 80 4ZZ 0.05474 -0.19891 0.00885 -0.05604 -0.03925 81 4XY 0.08465 -0.17026 0.01877 -0.15777 0.02867 82 4XZ 0.03512 -0.03496 -0.02769 0.13539 0.05157 83 4YZ 0.06336 -0.19537 -0.03708 0.05816 -0.03336 84 10 H 1S 0.02537 0.12218 -0.02471 -0.05446 0.07921 85 2S 0.06248 0.09194 0.00506 -0.14046 0.19870 86 11 H 1S -0.02723 0.16911 -0.10077 -0.00137 0.13362 87 2S 0.02043 0.16211 -0.18077 -0.01080 0.27946 88 12 C 1S 0.00350 0.03314 0.01575 -0.01337 -0.03623 89 2S -0.11489 0.38842 0.20399 -0.17984 -0.45636 90 2PX 0.07352 0.02905 0.01027 -0.04531 -0.07830 91 2PY -0.04553 0.03212 -0.00599 -0.05142 0.04418 92 2PZ -0.07010 0.03214 0.05656 0.09615 -0.00791 93 3S -0.30130 -1.21824 -0.51988 0.88554 2.30580 94 3PX 0.07095 0.05366 -0.12694 -0.23103 0.02754 95 3PY 0.16033 0.32881 0.15327 -0.14684 0.25788 96 3PZ 0.04721 -0.26526 -0.23767 0.04806 0.35578 97 4XX -0.05401 0.20153 0.01896 -0.00394 -0.06819 98 4YY 0.00678 0.03591 0.01411 0.05406 0.00585 99 4ZZ 0.05486 -0.19893 -0.00875 -0.05595 0.03930 100 4XY -0.08466 0.17025 0.01872 0.15777 0.02859 101 4XZ 0.03518 -0.03490 0.02771 0.13541 -0.05160 102 4YZ -0.06340 0.19533 -0.03716 -0.05819 -0.03336 103 13 H 1S -0.02735 0.16914 0.10069 -0.00146 -0.13358 104 2S 0.02012 0.16219 0.18070 -0.01098 -0.27946 105 14 H 1S 0.02554 0.12218 0.02461 -0.05455 -0.07918 106 2S 0.06282 0.09195 -0.00520 -0.14051 -0.19856 107 15 C 1S -0.01051 -0.02737 0.00001 -0.02244 0.00000 108 2S -0.19030 -0.35422 0.00011 -0.27262 0.00002 109 2PX -0.00545 0.03566 -0.00001 0.01999 0.00001 110 2PY -0.00003 -0.00003 -0.11157 0.00002 0.10501 111 2PZ -0.03037 -0.03286 0.00001 -0.03928 -0.00001 112 3S 0.72277 1.57226 -0.00051 1.25962 0.00000 113 3PX 0.29704 0.24147 -0.00011 0.27730 0.00000 114 3PY -0.00021 -0.00014 -0.38357 0.00000 0.20252 115 3PZ 0.30805 0.08596 -0.00009 0.16468 0.00008 116 4XX 0.03059 -0.01194 0.00000 0.00894 -0.00001 117 4YY 0.05459 0.04022 0.00004 0.01871 0.00004 118 4ZZ -0.08915 -0.02025 -0.00004 -0.01475 -0.00003 119 4XY -0.00004 -0.00007 -0.23543 0.00000 -0.06823 120 4XZ 0.06496 -0.01298 -0.00002 -0.01879 0.00001 121 4YZ 0.00002 -0.00012 -0.45726 0.00000 -0.21571 122 16 C 1S 0.00938 0.01922 -0.00279 0.01315 -0.01255 123 2S 0.16049 0.27580 -0.12775 0.33370 0.03116 124 2PX 0.10325 0.06926 -0.01685 0.10649 0.04720 125 2PY 0.01879 0.00384 0.04230 -0.03986 -0.00247 126 2PZ 0.07022 0.06905 -0.05211 0.06971 -0.04360 127 3S -0.41345 -0.81484 1.20799 -0.77898 -0.89549 128 3PX -0.04830 0.02194 -0.33443 -0.07977 1.05675 129 3PY 0.07506 0.27855 0.99042 0.31459 0.25599 130 3PZ -0.12777 -0.24043 0.70362 -0.15209 -0.30030 131 4XX -0.18100 0.01180 -0.06926 0.01371 0.00235 132 4YY 0.04358 0.05877 0.01655 0.05109 0.00537 133 4ZZ 0.12281 -0.08191 0.08159 -0.09645 -0.08965 134 4XY -0.25746 -0.01946 0.04604 -0.00809 0.00888 135 4XZ -0.09086 0.02206 0.01313 -0.01931 0.01463 136 4YZ -0.20778 0.03230 0.03898 0.04749 0.03627 137 17 C 1S 0.00939 0.01922 0.00278 0.01315 0.01255 138 2S 0.16079 0.27594 0.12757 0.33369 -0.03126 139 2PX 0.10336 0.06931 0.01681 0.10648 -0.04724 140 2PY -0.01877 -0.00381 0.04229 0.03986 -0.00249 141 2PZ 0.07022 0.06907 0.05208 0.06971 0.04359 142 3S -0.41453 -0.81542 -1.20737 -0.77859 0.89552 143 3PX -0.04841 0.02194 0.33441 -0.08004 -1.05672 144 3PY -0.07446 -0.27811 0.99076 -0.31462 0.25587 145 3PZ -0.12785 -0.24081 -0.70342 -0.15207 0.30039 146 4XX -0.18108 0.01176 0.06925 0.01365 -0.00232 147 4YY 0.04353 0.05876 -0.01658 0.05110 -0.00541 148 4ZZ 0.12292 -0.08189 -0.08154 -0.09637 0.08969 149 4XY 0.25744 0.01948 0.04601 0.00809 0.00892 150 4XZ -0.09087 0.02203 -0.01316 -0.01933 -0.01455 151 4YZ 0.20775 -0.03225 0.03899 -0.04745 0.03631 152 18 H 1S -0.08107 -0.15986 0.00006 -0.15855 0.00000 153 2S -0.17378 -0.25741 0.00010 -0.22678 -0.00003 154 19 H 1S 0.06377 0.13124 0.18121 0.10253 0.01977 155 2S -0.01697 0.03520 0.29904 0.14006 0.07214 156 20 H 1S 0.06376 0.13114 -0.18133 0.10249 -0.01970 157 2S -0.01703 0.03507 -0.29910 0.14006 -0.07219 158 21 H 1S 0.02379 -0.11257 0.00003 -0.07451 0.00000 159 2S 0.02663 -0.10817 0.00002 -0.02869 0.00002 160 22 O 1S -0.00034 0.00209 0.02344 0.00645 -0.05017 161 2S 0.02727 0.05457 0.35155 0.11961 -0.92088 162 2PX 0.00331 -0.07252 -0.02440 -0.02796 -0.09154 163 2PY 0.02779 0.06623 0.11363 0.04313 -0.15008 164 2PZ 0.10078 0.06326 0.09492 0.06284 0.11095 165 3S -0.09105 -0.14595 -1.13441 -0.31096 2.50849 166 3PX 0.10191 0.45856 0.01314 0.28603 0.39491 167 3PY -0.13782 -0.28379 -0.45118 -0.26310 0.50067 168 3PZ -0.37376 -0.27401 -0.29499 -0.23728 -0.52222 169 4XX 0.16973 -0.02409 0.02061 -0.02807 -0.35093 170 4YY 0.02399 -0.00741 0.17647 0.02920 -0.34553 171 4ZZ -0.18454 0.07020 0.08355 0.08709 0.02108 172 4XY 0.06184 -0.05493 0.10320 -0.04250 0.03623 173 4XZ 0.04300 -0.02510 -0.15575 -0.04485 0.13252 174 4YZ 0.10339 -0.01741 0.29791 -0.03488 0.18446 175 23 O 1S -0.00035 0.00208 -0.02344 0.00647 0.05017 176 2S 0.02711 0.05441 -0.35159 0.11989 0.92087 177 2PX 0.00338 -0.07249 0.02443 -0.02792 0.09153 178 2PY -0.02775 -0.06618 0.11369 -0.04320 -0.15009 179 2PZ 0.10075 0.06318 -0.09496 0.06280 -0.11095 180 3S -0.09052 -0.14541 1.13453 -0.31167 -2.50845 181 3PX 0.10167 0.45850 -0.01341 0.28588 -0.39486 182 3PY 0.13761 0.28361 -0.45143 0.26330 0.50066 183 3PZ -0.37367 -0.27377 0.29517 -0.23712 0.52220 184 4XX 0.16975 -0.02404 -0.02061 -0.02792 0.35095 185 4YY 0.02391 -0.00750 -0.17654 0.02929 0.34545 186 4ZZ -0.18463 0.07010 -0.08351 0.08705 -0.02103 187 4XY -0.06190 0.05496 0.10315 0.04249 0.03626 188 4XZ 0.04300 -0.02500 0.15577 -0.04489 -0.13249 189 4YZ -0.10339 0.01753 0.29788 0.03486 0.18449 126 127 128 129 130 V V V V V Eigenvalues -- 1.58415 1.62899 1.64404 1.67983 1.73244 1 1 C 1S -0.00059 -0.02160 -0.02047 0.00959 -0.00546 2 2S 0.04586 -0.48671 -0.38917 0.08359 -0.06779 3 2PX -0.03388 -0.00541 0.01781 -0.04112 -0.06330 4 2PY 0.00403 -0.02631 -0.00993 0.02509 0.09794 5 2PZ -0.00593 0.11269 0.08268 -0.04934 0.11183 6 3S -0.10035 2.72283 2.46971 -0.22092 0.02368 7 3PX 0.00467 0.85707 0.57646 0.06371 -0.08493 8 3PY -0.06258 1.27708 0.53991 -0.09909 -0.34398 9 3PZ 0.21803 -1.93331 -1.67347 0.14710 0.17866 10 4XX 0.01870 -0.01238 -0.10253 0.12539 0.09065 11 4YY 0.03278 -0.00943 -0.01717 0.06434 -0.12720 12 4ZZ -0.05557 0.05232 0.12349 -0.18999 0.04830 13 4XY 0.03337 0.07339 0.08495 0.01836 0.08626 14 4XZ -0.10105 0.14818 0.17417 -0.11092 -0.20223 15 4YZ -0.02200 -0.03323 -0.02883 0.09139 0.02988 16 2 C 1S -0.00060 0.02160 0.02047 0.00958 -0.00548 17 2S 0.04562 0.48674 0.38917 0.08331 -0.06797 18 2PX -0.03390 0.00535 -0.01782 -0.04111 -0.06332 19 2PY -0.00401 -0.02633 -0.00996 -0.02509 -0.09798 20 2PZ -0.00588 -0.11274 -0.08268 -0.04931 0.11182 21 3S -0.09902 -2.72281 -2.46961 -0.21922 0.02572 22 3PX 0.00502 -0.85696 -0.57647 0.06409 -0.08443 23 3PY 0.06224 1.27723 0.54008 0.09836 0.34372 24 3PZ 0.21715 1.93351 1.67364 0.14617 0.17726 25 4XX 0.01868 0.01250 0.10256 0.12539 0.09063 26 4YY 0.03277 0.00944 0.01716 0.06435 -0.12718 27 4ZZ -0.05554 -0.05246 -0.12350 -0.18999 0.04831 28 4XY -0.03339 0.07333 0.08489 -0.01839 -0.08624 29 4XZ -0.10101 -0.14832 -0.17424 -0.11088 -0.20219 30 4YZ 0.02202 -0.03331 -0.02885 -0.09138 -0.02987 31 3 C 1S -0.05601 0.00148 -0.03658 0.02156 -0.01404 32 2S -0.71934 -0.05995 -0.54509 0.14568 -0.12197 33 2PX 0.06382 -0.06373 0.03483 -0.07049 0.00260 34 2PY -0.01491 0.02050 -0.01489 0.02118 0.09574 35 2PZ 0.08752 0.10289 0.06337 0.00056 -0.03767 36 3S 2.36931 1.38616 3.02955 -0.58554 0.45397 37 3PX -0.06889 0.14277 -0.02325 -0.08801 0.07138 38 3PY 0.03199 -1.04077 -0.96473 -0.45626 -0.74294 39 3PZ -0.79594 0.09224 -0.02307 0.20407 -0.02688 40 4XX 0.09344 -0.13607 -0.09537 0.03000 0.01170 41 4YY -0.07406 0.01156 -0.06450 -0.09218 0.01320 42 4ZZ -0.07270 0.14079 0.16988 0.09676 -0.03442 43 4XY -0.16164 -0.11954 -0.11192 -0.02556 0.08320 44 4XZ 0.06430 0.16398 0.22869 0.04358 0.05365 45 4YZ -0.11105 -0.04831 0.01794 0.06232 -0.16042 46 4 C 1S -0.05602 -0.00147 0.03657 0.02155 -0.01407 47 2S -0.71959 0.05991 0.54489 0.14556 -0.12248 48 2PX 0.06384 0.06369 -0.03482 -0.07051 0.00256 49 2PY 0.01491 0.02044 -0.01494 -0.02119 -0.09585 50 2PZ 0.08759 -0.10288 -0.06336 0.00060 -0.03754 51 3S 2.37058 -1.38617 -3.02894 -0.58450 0.45553 52 3PX -0.06891 -0.14271 0.02339 -0.08786 0.07109 53 3PY -0.03160 -1.04030 -0.96438 0.45682 0.74387 54 3PZ -0.79592 -0.09239 0.02275 0.20414 -0.02620 55 4XX 0.09338 0.13613 0.09545 0.03000 0.01166 56 4YY -0.07410 -0.01160 0.06449 -0.09218 0.01314 57 4ZZ -0.07260 -0.14081 -0.16994 0.09676 -0.03436 58 4XY 0.16165 -0.11938 -0.11185 0.02563 -0.08321 59 4XZ 0.06441 -0.16389 -0.22863 0.04365 0.05369 60 4YZ 0.11106 -0.04828 0.01800 -0.06224 0.16052 61 5 H 1S -0.06990 0.32720 0.15573 0.06279 -0.20922 62 2S -0.06487 0.66257 0.41813 -0.04259 -0.09376 63 6 H 1S -0.06981 -0.32723 -0.15582 0.06293 -0.20909 64 2S -0.06464 -0.66264 -0.41822 -0.04229 -0.09340 65 7 H 1S -0.29122 0.08856 -0.05407 0.24695 0.06005 66 2S -0.27517 0.25829 0.03613 0.25989 0.32689 67 8 H 1S -0.29125 -0.08846 0.05406 0.24697 0.06014 68 2S -0.27520 -0.25809 -0.03603 0.26001 0.32707 69 9 C 1S 0.02933 -0.01379 0.03130 -0.01083 0.01269 70 2S 0.34059 -0.17095 0.39411 -0.13447 0.14479 71 2PX 0.06272 -0.00322 0.01369 -0.00119 -0.05953 72 2PY -0.00888 0.01622 0.02862 -0.06729 0.04615 73 2PZ -0.01442 -0.08036 -0.02479 0.02398 0.07938 74 3S -1.52518 -0.04315 -2.13581 0.56110 -0.49713 75 3PX 0.34005 0.52594 0.51540 -0.03106 0.18410 76 3PY -0.44505 0.04234 0.31612 0.34550 -0.00038 77 3PZ -0.20582 0.32612 -0.07652 0.02775 -0.27839 78 4XX -0.11338 -0.01157 0.02940 -0.00058 -0.07461 79 4YY 0.00916 -0.01788 -0.01855 -0.03726 0.19547 80 4ZZ 0.14077 0.01805 -0.00709 0.02354 -0.10997 81 4XY 0.23737 0.01248 0.01327 -0.14302 -0.13296 82 4XZ -0.04410 0.03700 0.03747 0.11659 0.20799 83 4YZ 0.02302 -0.05948 -0.10130 0.19883 0.05962 84 10 H 1S 0.14524 0.03894 0.18409 -0.00292 0.05833 85 2S 0.06353 0.12578 0.15309 -0.12010 -0.08427 86 11 H 1S 0.06030 -0.18495 0.02868 -0.06297 0.06086 87 2S 0.16029 -0.21077 0.03006 -0.07895 0.02388 88 12 C 1S 0.02932 0.01379 -0.03129 -0.01083 0.01260 89 2S 0.34056 0.17098 -0.39392 -0.13449 0.14367 90 2PX 0.06272 0.00322 -0.01372 -0.00117 -0.05934 91 2PY 0.00888 0.01629 0.02865 0.06730 -0.04613 92 2PZ -0.01445 0.08036 0.02477 0.02397 0.07935 93 3S -1.52530 0.04306 2.13511 0.56082 -0.49386 94 3PX 0.34030 -0.52583 -0.51529 -0.03102 0.18352 95 3PY 0.44516 0.04209 0.31615 -0.34549 0.00110 96 3PZ -0.20568 -0.32630 0.07629 0.02754 -0.27865 97 4XX -0.11332 0.01154 -0.02946 -0.00067 -0.07467 98 4YY 0.00909 0.01784 0.01857 -0.03726 0.19550 99 4ZZ 0.14076 -0.01797 0.00714 0.02362 -0.11001 100 4XY -0.23738 0.01244 0.01326 0.14301 0.13301 101 4XZ -0.04410 -0.03698 -0.03744 0.11664 0.20812 102 4YZ -0.02300 -0.05955 -0.10129 -0.19882 -0.05964 103 13 H 1S 0.06023 0.18494 -0.02860 -0.06298 0.06060 104 2S 0.16025 0.21076 -0.03003 -0.07892 0.02391 105 14 H 1S 0.14525 -0.03896 -0.18405 -0.00296 0.05797 106 2S 0.06363 -0.12586 -0.15304 -0.12013 -0.08458 107 15 C 1S -0.04643 -0.00001 -0.00001 -0.03928 0.02829 108 2S -0.53520 -0.00009 -0.00005 -0.51799 0.45823 109 2PX 0.09175 0.00002 -0.00001 0.11899 -0.03048 110 2PY -0.00003 -0.04570 0.14166 -0.00001 -0.00004 111 2PZ -0.04879 -0.00002 0.00002 -0.08688 0.00222 112 3S 2.74959 0.00051 0.00015 2.87765 -1.93169 113 3PX 0.45505 0.00011 0.00003 0.75716 -0.55802 114 3PY -0.00010 -0.22008 0.48691 -0.00002 -0.00010 115 3PZ 0.07280 0.00002 0.00001 0.25063 0.35568 116 4XX -0.01596 -0.00001 0.00002 -0.07966 -0.06673 117 4YY 0.11189 0.00002 -0.00003 0.20623 -0.07573 118 4ZZ -0.05340 -0.00001 0.00001 -0.10378 0.13786 119 4XY -0.00002 -0.02146 0.16952 0.00001 -0.00001 120 4XZ 0.07368 0.00001 0.00001 -0.02841 0.16614 121 4YZ 0.00000 0.10865 0.09314 0.00001 -0.00001 122 16 C 1S 0.04067 0.00844 -0.02734 0.00905 0.01834 123 2S 0.52728 0.22197 -0.21637 -0.04819 0.22473 124 2PX 0.01807 0.09470 -0.05090 -0.00758 0.06151 125 2PY -0.07982 -0.01180 0.09699 -0.05756 0.08121 126 2PZ 0.01400 0.10761 0.02671 -0.00421 0.04731 127 3S -2.00433 -0.73863 0.54056 -0.27034 -0.77472 128 3PX 0.05164 -0.04207 0.48869 -0.07985 0.16771 129 3PY 0.96020 -0.15198 -0.97607 0.43164 0.08392 130 3PZ -0.23818 -0.08454 -0.66869 0.34527 -0.28451 131 4XX -0.07814 0.23522 -0.16376 0.13934 0.05904 132 4YY 0.00158 0.01016 0.00344 -0.02876 -0.03149 133 4ZZ 0.10229 -0.25187 0.09966 -0.07158 0.01785 134 4XY 0.10243 -0.03042 0.07174 -0.24328 -0.13855 135 4XZ 0.07968 0.00453 -0.10579 0.15826 0.14887 136 4YZ 0.10899 0.08452 -0.11825 -0.13207 -0.05629 137 17 C 1S 0.04066 -0.00843 0.02736 0.00906 0.01831 138 2S 0.52722 -0.22194 0.21651 -0.04803 0.22429 139 2PX 0.01804 -0.09473 0.05086 -0.00754 0.06138 140 2PY 0.07980 -0.01177 0.09695 0.05756 -0.08128 141 2PZ 0.01402 -0.10762 -0.02668 -0.00417 0.04736 142 3S -2.00455 0.73826 -0.54099 -0.27123 -0.77352 143 3PX 0.05215 0.04214 -0.48846 -0.07948 0.16898 144 3PY -0.95981 -0.15221 -0.97616 -0.43136 -0.08400 145 3PZ -0.23865 0.08455 0.66837 0.34501 -0.28547 146 4XX -0.07809 -0.23518 0.16376 0.13943 0.05903 147 4YY 0.00161 -0.01020 -0.00343 -0.02878 -0.03148 148 4ZZ 0.10220 0.25190 -0.09965 -0.07167 0.01782 149 4XY -0.10244 -0.03034 0.07173 0.24327 0.13853 150 4XZ 0.07967 -0.00445 0.10581 0.15828 0.14889 151 4YZ -0.10898 0.08454 -0.11826 0.13203 0.05641 152 18 H 1S -0.25237 -0.00004 -0.00002 -0.26940 0.06818 153 2S -0.34881 -0.00008 0.00000 -0.45997 0.09338 154 19 H 1S 0.27287 0.11776 -0.34733 0.22655 0.09215 155 2S 0.37667 -0.01284 -0.64712 0.30360 0.03827 156 20 H 1S 0.27276 -0.11767 0.34735 0.22658 0.09189 157 2S 0.37642 0.01296 0.64703 0.30352 0.03773 158 21 H 1S -0.23822 -0.00003 -0.00003 -0.08405 0.08227 159 2S -0.20622 -0.00002 -0.00001 -0.06601 0.19709 160 22 O 1S 0.00413 0.00370 -0.00932 0.04055 -0.04799 161 2S 0.02560 0.00662 -0.05008 0.59328 -0.58822 162 2PX -0.15431 0.00054 0.04809 -0.00243 0.00415 163 2PY 0.13994 -0.03823 0.00199 0.14689 -0.00915 164 2PZ 0.16759 0.06129 -0.08886 0.04745 0.02379 165 3S -0.08056 -0.02866 0.35057 -1.93876 2.11646 166 3PX 0.89333 0.17062 -0.36375 0.33566 0.07054 167 3PY -0.64921 -0.01033 0.26615 -0.87777 0.54087 168 3PZ -0.67202 -0.07634 0.31481 -0.34421 -0.17279 169 4XX 0.03001 -0.25986 0.26315 0.16598 -0.14367 170 4YY -0.05155 0.08048 -0.18192 0.18376 -0.29640 171 4ZZ 0.04479 0.18958 -0.14447 0.09028 0.02488 172 4XY -0.03609 -0.10596 0.01066 -0.15152 -0.00927 173 4XZ 0.02907 -0.04042 -0.00409 -0.08157 0.22996 174 4YZ 0.07753 -0.23887 0.04715 -0.04683 0.02468 175 23 O 1S 0.00412 -0.00369 0.00931 0.04054 -0.04801 176 2S 0.02539 -0.00654 0.04995 0.59311 -0.58854 177 2PX -0.15428 -0.00058 -0.04811 -0.00242 0.00416 178 2PY -0.13992 -0.03828 0.00197 -0.14685 0.00914 179 2PZ 0.16758 -0.06125 0.08890 0.04748 0.02381 180 3S -0.07985 0.02837 -0.35012 -1.93818 2.11762 181 3PX 0.89330 -0.17037 0.36393 0.33577 0.07060 182 3PY 0.64908 -0.01007 0.26615 0.87767 -0.54098 183 3PZ -0.67197 0.07613 -0.31493 -0.34424 -0.17299 184 4XX 0.02994 0.25990 -0.26319 0.16582 -0.14370 185 4YY -0.05164 -0.08042 0.18188 0.18372 -0.29658 186 4ZZ 0.04479 -0.18961 0.14445 0.09037 0.02487 187 4XY 0.03611 -0.10593 0.01064 0.15156 0.00929 188 4XZ 0.02909 0.04041 0.00413 -0.08154 0.22998 189 4YZ -0.07751 -0.23887 0.04715 0.04691 -0.02477 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S -0.01711 -0.00411 0.00507 -0.01771 0.01322 2 2S -0.11572 -0.13932 0.03857 -0.01757 0.13366 3 2PX -0.01693 0.00715 -0.06274 0.04294 0.03978 4 2PY 0.02520 -0.09388 0.10510 0.10322 0.00099 5 2PZ -0.05628 0.04231 0.09043 -0.05765 -0.08592 6 3S 1.47980 0.04900 -0.30139 1.31350 -0.41060 7 3PX 0.20233 -0.11750 -0.17601 0.30582 0.02976 8 3PY -0.12609 0.01346 -0.40596 0.53360 0.15343 9 3PZ -0.93759 0.13435 0.47371 -0.65205 0.07533 10 4XX 0.06282 -0.10227 0.04181 -0.07359 0.26299 11 4YY 0.01040 0.14245 -0.04190 0.13181 -0.03432 12 4ZZ -0.05551 -0.03615 0.03458 -0.02406 -0.16868 13 4XY -0.04592 0.02455 0.16095 0.02952 -0.04686 14 4XZ -0.01738 -0.00698 -0.18058 0.11416 0.19669 15 4YZ 0.00328 -0.15732 -0.05027 0.03158 0.03463 16 2 C 1S 0.01711 -0.00410 0.00506 0.01770 0.01322 17 2S 0.11575 -0.13929 0.03844 0.01731 0.13360 18 2PX 0.01685 0.00716 -0.06271 -0.04297 0.03973 19 2PY 0.02504 0.09387 -0.10514 0.10320 -0.00100 20 2PZ 0.05636 0.04242 0.09043 0.05781 -0.08587 21 3S -1.47974 0.04800 -0.30022 -1.31306 -0.41064 22 3PX -0.20204 -0.11741 -0.17574 -0.30589 0.02984 23 3PY -0.12608 -0.01397 0.40553 0.53391 -0.15325 24 3PZ 0.93730 0.13491 0.47315 0.65215 0.07521 25 4XX -0.06254 -0.10236 0.04176 0.07332 0.26309 26 4YY -0.01071 0.14245 -0.04185 -0.13171 -0.03438 27 4ZZ 0.05557 -0.03608 0.03460 0.02418 -0.16874 28 4XY -0.04593 -0.02461 -0.16096 0.02947 0.04688 29 4XZ 0.01720 -0.00693 -0.18052 -0.11449 0.19656 30 4YZ 0.00311 0.15732 0.05026 0.03162 -0.03466 31 3 C 1S -0.02760 -0.00162 -0.00856 -0.00400 0.00634 32 2S -0.50678 -0.31169 -0.28799 0.12698 0.07797 33 2PX -0.02859 -0.12853 0.01926 -0.03718 0.05606 34 2PY 0.13560 0.10989 0.10719 -0.05719 -0.05507 35 2PZ 0.13696 0.19065 0.03788 -0.05338 0.03727 36 3S 0.90757 0.57761 0.84753 0.51236 -0.12412 37 3PX -0.59712 0.21030 0.13604 0.30388 -0.29125 38 3PY -0.60173 -0.50022 -1.03587 -0.60064 -0.09767 39 3PZ 0.75399 -0.27215 0.06182 0.55107 0.11941 40 4XX -0.08690 -0.01756 0.03346 0.31110 0.15403 41 4YY -0.02219 0.01362 0.03359 -0.12840 -0.11032 42 4ZZ 0.06476 0.02223 -0.02832 -0.18710 0.02743 43 4XY 0.10271 -0.19842 -0.01979 -0.11434 0.17318 44 4XZ -0.03283 -0.10315 0.05328 0.12162 0.16790 45 4YZ -0.05021 0.17132 -0.10762 -0.39392 0.14874 46 4 C 1S 0.02758 -0.00159 -0.00857 0.00400 0.00632 47 2S 0.50703 -0.31109 -0.28802 -0.12732 0.07767 48 2PX 0.02877 -0.12853 0.01922 0.03712 0.05607 49 2PY 0.13573 -0.10972 -0.10717 -0.05729 0.05497 50 2PZ -0.13718 0.19047 0.03787 0.05341 0.03732 51 3S -0.90776 0.57710 0.84823 -0.51177 -0.12350 52 3PX 0.59671 0.21129 0.13627 -0.30358 -0.29135 53 3PY -0.60231 0.49982 1.03634 -0.60021 0.09771 54 3PZ -0.75383 -0.27290 0.06216 -0.55140 0.11918 55 4XX 0.08688 -0.01734 0.03364 -0.31123 0.15388 56 4YY 0.02220 0.01365 0.03351 0.12847 -0.11014 57 4ZZ -0.06479 0.02204 -0.02840 0.18713 0.02742 58 4XY 0.10242 0.19866 0.01992 -0.11420 -0.17322 59 4XZ 0.03305 -0.10306 0.05336 -0.12186 0.16783 60 4YZ -0.04988 -0.17125 0.10782 -0.39382 -0.14894 61 5 H 1S 0.04276 -0.12971 -0.27904 0.15663 0.20259 62 2S 0.15362 -0.03028 -0.18374 0.22001 0.02944 63 6 H 1S -0.04271 -0.12965 -0.27894 -0.15692 0.20259 64 2S -0.15349 -0.03025 -0.18356 -0.22013 0.02943 65 7 H 1S 0.07124 0.01551 0.13118 0.16111 0.12835 66 2S 0.11387 0.14252 0.29881 0.17102 0.05973 67 8 H 1S -0.07139 0.01542 0.13125 -0.16108 0.12817 68 2S -0.11404 0.14245 0.29892 -0.17098 0.05972 69 9 C 1S -0.11687 0.00441 0.00950 -0.01409 -0.01522 70 2S -1.49988 0.23519 0.15294 0.09654 -0.08469 71 2PX 0.18780 0.05700 -0.02580 0.01530 0.03131 72 2PY -0.04707 -0.24759 -0.02931 -0.01919 -0.01985 73 2PZ -0.03903 -0.05332 0.02550 0.13115 0.00301 74 3S 4.81160 -0.54289 -0.55318 -0.18701 0.43880 75 3PX -0.56788 0.09755 0.19431 -0.70983 0.01539 76 3PY -0.93671 0.26648 0.12930 0.18630 0.18137 77 3PZ 0.05090 -0.07212 -0.26642 -1.21690 0.09468 78 4XX 0.06481 0.10244 -0.01097 -0.15451 0.13309 79 4YY 0.02986 -0.29914 0.10358 0.04366 -0.12679 80 4ZZ -0.14986 0.17257 -0.09495 0.09043 0.02244 81 4XY -0.12595 -0.23927 -0.20373 0.07291 0.09515 82 4XZ 0.12842 -0.01811 0.20951 0.25928 0.14069 83 4YZ 0.01810 0.27387 0.09719 0.24790 0.00536 84 10 H 1S -0.40390 0.03223 0.01270 -0.32223 -0.07178 85 2S -0.36244 0.01707 -0.01052 -0.39735 -0.00917 86 11 H 1S -0.40030 0.02221 0.03402 0.16979 -0.21889 87 2S -0.15290 0.02408 0.01196 0.34449 -0.01573 88 12 C 1S 0.11687 0.00456 0.00950 0.01411 -0.01521 89 2S 1.49965 0.23708 0.15302 -0.09637 -0.08474 90 2PX -0.18789 0.05678 -0.02576 -0.01529 0.03132 91 2PY -0.04749 0.24754 0.02932 -0.01915 0.01982 92 2PZ 0.03918 -0.05325 0.02557 -0.13112 0.00291 93 3S -4.81126 -0.54915 -0.55361 0.18632 0.43859 94 3PX 0.56791 0.09795 0.19384 0.70984 0.01568 95 3PY -0.93614 -0.26766 -0.12944 0.18653 -0.18119 96 3PZ -0.05079 -0.07273 -0.26723 1.21682 0.09526 97 4XX -0.06492 0.10218 -0.01118 0.15445 0.13313 98 4YY -0.02931 -0.29917 0.10361 -0.04348 -0.12684 99 4ZZ 0.14945 0.17291 -0.09480 -0.09059 0.02246 100 4XY -0.12621 0.23908 0.20366 0.07316 -0.09517 101 4XZ -0.12829 -0.01823 0.20961 -0.25920 0.14054 102 4YZ 0.01837 -0.27388 -0.09732 0.24755 -0.00521 103 13 H 1S 0.40034 0.02282 0.03416 -0.16965 -0.21894 104 2S 0.15297 0.02447 0.01225 -0.34449 -0.01585 105 14 H 1S 0.40397 0.03262 0.01255 0.32238 -0.07162 106 2S 0.36238 0.01732 -0.01083 0.39736 -0.00893 107 15 C 1S 0.00000 0.01563 -0.03391 -0.00001 -0.01130 108 2S 0.00000 0.25374 -0.49522 -0.00007 -0.05515 109 2PX 0.00001 -0.02391 -0.06422 0.00000 -0.05198 110 2PY 0.04439 0.00002 -0.00002 0.01418 -0.00003 111 2PZ -0.00003 0.03626 0.02640 0.00001 -0.00652 112 3S 0.00014 -1.19846 1.45562 0.00020 0.12085 113 3PX 0.00005 -0.39447 0.40039 0.00008 -0.05705 114 3PY 0.05367 0.00001 -0.00001 0.01808 -0.00005 115 3PZ 0.00020 -0.03148 -0.66745 -0.00009 -0.36334 116 4XX -0.00004 0.01835 0.27109 0.00006 0.31726 117 4YY 0.00005 -0.10143 -0.13624 -0.00002 -0.36023 118 4ZZ 0.00001 0.06961 -0.12651 -0.00004 0.06398 119 4XY -0.02587 -0.00003 -0.00001 -0.00476 -0.00002 120 4XZ 0.00006 0.03445 -0.14765 -0.00004 0.01340 121 4YZ -0.01357 -0.00002 0.00001 -0.03401 -0.00003 122 16 C 1S -0.03853 0.00793 0.00716 0.00382 0.01153 123 2S -0.55583 0.11210 0.08814 -0.02303 0.31145 124 2PX -0.15480 0.00011 -0.10881 -0.03038 -0.05038 125 2PY 0.04910 0.05801 0.01455 0.00056 -0.03028 126 2PZ 0.05749 0.03558 -0.01150 0.02130 0.14154 127 3S 1.88057 -0.21703 0.24298 -0.10257 -0.43647 128 3PX 1.14379 0.09588 -0.03571 0.33227 0.02888 129 3PY 0.39765 -0.13660 -0.37000 0.07267 0.07374 130 3PZ -0.78099 -0.28109 -0.07481 -0.45493 -0.11394 131 4XX -0.01410 -0.04516 -0.14399 -0.00169 -0.14893 132 4YY 0.00745 0.00739 0.06343 0.00630 0.10867 133 4ZZ -0.01677 0.04901 0.06600 0.00310 -0.00801 134 4XY -0.03416 0.02100 0.21686 -0.02316 0.11777 135 4XZ 0.01703 -0.00117 -0.15225 0.01279 0.13624 136 4YZ -0.13594 0.00428 -0.00222 -0.03489 -0.18354 137 17 C 1S 0.03855 0.00798 0.00716 -0.00381 0.01153 138 2S 0.55617 0.11282 0.08810 0.02305 0.31143 139 2PX 0.15494 0.00031 -0.10883 0.03032 -0.05036 140 2PY 0.04915 -0.05798 -0.01460 0.00052 0.03014 141 2PZ -0.05751 0.03552 -0.01149 -0.02131 0.14152 142 3S -1.88157 -0.21950 0.24315 0.10262 -0.43596 143 3PX -1.14398 0.09452 -0.03555 -0.33231 0.02883 144 3PY 0.39709 0.13724 0.37001 0.07279 -0.07404 145 3PZ 0.78121 -0.28030 -0.07500 0.45498 -0.11336 146 4XX 0.01417 -0.04516 -0.14401 0.00172 -0.14890 147 4YY -0.00743 0.00739 0.06345 -0.00629 0.10866 148 4ZZ 0.01669 0.04902 0.06600 -0.00310 -0.00803 149 4XY -0.03398 -0.02106 -0.21686 -0.02322 -0.11794 150 4XZ -0.01692 -0.00119 -0.15226 -0.01283 0.13631 151 4YZ -0.13591 -0.00446 0.00227 -0.03480 0.18361 152 18 H 1S -0.00005 0.08493 0.03393 0.00001 0.02113 153 2S -0.00009 0.15237 0.08419 0.00001 0.12549 154 19 H 1S -0.25689 -0.02483 -0.12281 -0.04779 0.19733 155 2S -0.50208 -0.15894 -0.11326 -0.14894 -0.00227 156 20 H 1S 0.25704 -0.02453 -0.12284 0.04781 0.19752 157 2S 0.50255 -0.15842 -0.11339 0.14894 -0.00209 158 21 H 1S 0.00000 0.03152 -0.22491 -0.00001 -0.27382 159 2S 0.00006 0.02037 -0.23179 -0.00003 -0.06002 160 22 O 1S -0.01116 -0.02495 0.02559 -0.00807 -0.00433 161 2S -0.20877 -0.36561 0.30798 -0.10248 -0.00562 162 2PX -0.00671 -0.02731 -0.04502 0.00522 -0.02904 163 2PY 0.02176 -0.02699 -0.05008 0.00543 0.03781 164 2PZ 0.01764 -0.01430 -0.04657 0.00651 -0.04524 165 3S 0.73840 1.22328 -1.17016 0.46622 0.14107 166 3PX 0.07001 0.01718 -0.01334 0.09007 0.00344 167 3PY 0.01177 0.38220 -0.16740 0.03768 0.01397 168 3PZ -0.10668 0.05574 0.26238 -0.08064 0.13633 169 4XX -0.02140 -0.07618 0.07607 -0.00466 -0.12412 170 4YY -0.09769 -0.13763 0.23724 -0.04820 -0.00348 171 4ZZ -0.01851 -0.03023 -0.11710 -0.01207 0.13907 172 4XY -0.04186 0.04061 0.16066 0.00216 0.08495 173 4XZ 0.01877 0.11769 -0.15192 0.01495 0.07322 174 4YZ 0.04698 0.02188 0.05540 0.01833 0.08325 175 23 O 1S 0.01115 -0.02494 0.02559 0.00808 -0.00433 176 2S 0.20881 -0.36537 0.30798 0.10258 -0.00555 177 2PX 0.00674 -0.02729 -0.04500 -0.00523 -0.02901 178 2PY 0.02171 0.02702 0.05005 0.00545 -0.03791 179 2PZ -0.01761 -0.01432 -0.04656 -0.00650 -0.04522 180 3S -0.73833 1.22251 -1.17002 -0.46665 0.14086 181 3PX -0.06986 0.01706 -0.01339 -0.09012 0.00324 182 3PY 0.01191 -0.38223 0.16736 0.03772 -0.01383 183 3PZ 0.10641 0.05584 0.26241 0.08072 0.13631 184 4XX 0.02143 -0.07614 0.07612 0.00472 -0.12403 185 4YY 0.09762 -0.13754 0.23718 0.04827 -0.00369 186 4ZZ 0.01856 -0.03021 -0.11711 0.01199 0.13919 187 4XY -0.04180 -0.04066 -0.16061 0.00210 -0.08475 188 4XZ -0.01872 0.11765 -0.15197 -0.01500 0.07309 189 4YZ 0.04699 -0.02182 -0.05535 0.01833 -0.08327 136 137 138 139 140 V V V V V Eigenvalues -- 1.89383 1.89863 1.94416 1.96129 1.96314 1 1 C 1S 0.00167 -0.00992 0.00565 0.00071 -0.00325 2 2S -0.05036 -0.28361 -0.13727 0.03646 -0.01363 3 2PX -0.01321 0.01647 0.02077 -0.00778 -0.03714 4 2PY 0.06290 -0.08967 -0.09774 0.19508 -0.05710 5 2PZ 0.03488 0.03372 -0.00285 0.02763 0.00999 6 3S 0.19821 0.52834 0.03995 -0.06060 0.21576 7 3PX 0.09094 0.09367 -0.01458 0.20070 0.02537 8 3PY -0.13273 0.10889 0.09098 -0.47227 0.01487 9 3PZ -0.14753 -0.28840 0.10603 -0.43174 -0.00263 10 4XX 0.04557 -0.21390 0.06210 0.09635 -0.03084 11 4YY -0.00547 0.18708 0.21744 0.04610 0.08758 12 4ZZ -0.05692 -0.05045 -0.26785 -0.16839 -0.06809 13 4XY -0.04508 -0.09935 -0.00851 -0.04631 0.10061 14 4XZ -0.04279 -0.11146 0.00056 0.01528 -0.01820 15 4YZ 0.05725 0.08717 -0.07452 0.17647 -0.17952 16 2 C 1S -0.00164 -0.00993 0.00565 -0.00068 -0.00325 17 2S 0.05109 -0.28343 -0.13733 -0.03654 -0.01384 18 2PX 0.01319 0.01654 0.02074 0.00803 -0.03709 19 2PY 0.06267 0.08976 0.09753 0.19489 0.05823 20 2PZ -0.03498 0.03362 -0.00277 -0.02769 0.00982 21 3S -0.19976 0.52794 0.04020 0.05936 0.21610 22 3PX -0.09119 0.09340 -0.01430 -0.20092 0.02417 23 3PY -0.13249 -0.10919 -0.09039 -0.47232 -0.01761 24 3PZ 0.14834 -0.28803 0.10533 0.43196 -0.00011 25 4XX -0.04493 -0.21406 0.06222 -0.09606 -0.03138 26 4YY 0.00501 0.18717 0.21745 -0.04628 0.08730 27 4ZZ 0.05695 -0.05033 -0.26801 0.16836 -0.06713 28 4XY -0.04530 0.09925 0.00861 -0.04571 -0.10088 29 4XZ 0.04314 -0.11130 0.00049 -0.01507 -0.01830 30 4YZ 0.05744 -0.08704 0.07436 0.17558 0.18053 31 3 C 1S -0.00689 0.00067 -0.00364 -0.03408 0.00088 32 2S -0.12271 -0.05085 -0.03539 -0.51815 0.26419 33 2PX -0.02196 -0.00845 0.01680 0.02759 0.01690 34 2PY 0.07396 -0.02270 -0.07931 0.13181 -0.09172 35 2PZ -0.01188 -0.03461 0.09696 0.04050 0.05931 36 3S 0.37345 -0.19352 0.29409 1.65443 -0.42007 37 3PX 0.07922 0.02846 -0.11704 -0.03647 -0.05241 38 3PY -0.10720 0.38708 -0.24233 0.20679 0.16779 39 3PZ 0.15758 -0.23007 -0.29325 -0.07677 -0.09690 40 4XX 0.01900 -0.15291 0.04387 -0.08330 -0.01398 41 4YY 0.14062 -0.01432 -0.08351 0.40724 0.04937 42 4ZZ -0.14455 0.12006 0.10797 -0.26805 -0.00830 43 4XY -0.05831 -0.00335 0.18599 -0.09339 0.06520 44 4XZ -0.02669 -0.17932 0.06287 0.07071 0.10284 45 4YZ 0.01867 0.02816 0.23079 -0.09983 0.08653 46 4 C 1S 0.00689 0.00069 -0.00369 0.03407 0.00108 47 2S 0.12276 -0.05043 -0.03629 0.51656 0.26712 48 2PX 0.02200 -0.00841 0.01683 -0.02771 0.01677 49 2PY 0.07391 0.02291 0.07913 0.13142 0.09248 50 2PZ 0.01199 -0.03464 0.09706 -0.04065 0.05909 51 3S -0.37276 -0.19455 0.29665 -1.65145 -0.42947 52 3PX -0.07937 0.02840 -0.11708 0.03678 -0.05230 53 3PY -0.10600 -0.38738 0.24221 0.20812 -0.16663 54 3PZ -0.15698 -0.23020 -0.29337 0.07688 -0.09657 55 4XX -0.01851 -0.15277 0.04384 0.08359 -0.01353 56 4YY -0.14068 -0.01471 -0.08307 -0.40769 0.04703 57 4ZZ 0.14427 0.12026 0.10763 0.26817 -0.00674 58 4XY -0.05837 0.00328 -0.18583 -0.09317 -0.06578 59 4XZ 0.02717 -0.17922 0.06291 -0.07129 0.10244 60 4YZ 0.01868 -0.02792 -0.23077 -0.09965 -0.08711 61 5 H 1S 0.04345 0.07893 0.02847 0.20834 -0.13224 62 2S -0.01309 0.02463 -0.03724 -0.00001 0.01459 63 6 H 1S -0.04356 0.07885 0.02867 -0.20752 -0.13345 64 2S 0.01301 0.02464 -0.03722 -0.00016 0.01458 65 7 H 1S -0.13158 -0.03228 0.14813 -0.55414 -0.00354 66 2S 0.04604 -0.15005 0.05684 -0.11553 -0.02129 67 8 H 1S 0.13176 -0.03194 0.14748 0.55439 -0.00037 68 2S -0.04559 -0.15017 0.05664 0.11576 -0.02065 69 9 C 1S 0.00279 0.02388 0.02060 -0.00046 -0.00896 70 2S -0.04873 -0.16070 -0.09699 0.02453 -0.04211 71 2PX 0.04454 0.03752 0.00137 0.02434 0.00029 72 2PY 0.02888 0.10554 0.08801 0.11231 0.03889 73 2PZ -0.01591 0.00911 0.00751 0.02541 0.02977 74 3S -0.04132 -0.15559 -0.25120 -0.14540 0.21363 75 3PX -0.31790 -0.04843 0.27381 -0.24374 0.00426 76 3PY -0.04593 -0.28955 -0.12824 -0.58873 -0.00779 77 3PZ -0.16344 0.12686 0.10547 -0.25040 0.03747 78 4XX -0.01793 -0.18402 -0.13973 -0.01152 0.01532 79 4YY -0.02151 0.29137 0.29820 -0.02023 0.00649 80 4ZZ 0.04944 -0.09699 -0.13194 0.05055 -0.02349 81 4XY 0.13270 0.06371 0.10134 0.23497 0.09030 82 4XZ -0.07576 -0.17969 0.04141 -0.11278 0.11812 83 4YZ -0.00163 0.14279 0.21572 -0.17680 -0.00991 84 10 H 1S -0.06528 0.23217 0.24545 -0.08333 -0.03557 85 2S -0.02737 0.02906 0.01322 0.05768 -0.00035 86 11 H 1S 0.07049 0.14645 -0.02374 0.07578 -0.11015 87 2S 0.11788 0.00956 -0.08326 0.23741 0.00342 88 12 C 1S -0.00285 0.02386 0.02059 0.00055 -0.00895 89 2S 0.04911 -0.16059 -0.09717 -0.02451 -0.04220 90 2PX -0.04460 0.03744 0.00151 -0.02430 0.00013 91 2PY 0.02917 -0.10546 -0.08814 0.11240 -0.03824 92 2PZ 0.01588 0.00925 0.00751 -0.02562 0.02962 93 3S 0.04176 -0.15520 -0.25113 0.14369 0.21433 94 3PX 0.31801 -0.04825 0.27318 0.24397 0.00586 95 3PY -0.04670 0.28943 0.12911 -0.58845 0.00440 96 3PZ 0.16311 0.12655 0.10513 0.25030 0.03907 97 4XX 0.01840 -0.18398 -0.13972 0.01117 0.01539 98 4YY 0.02077 0.29139 0.29810 0.02066 0.00660 99 4ZZ -0.04917 -0.09709 -0.13181 -0.05057 -0.02378 100 4XY 0.13290 -0.06352 -0.10172 0.23551 -0.08892 101 4XZ 0.07631 -0.17938 0.04125 0.11215 0.11878 102 4YZ -0.00131 -0.14294 -0.21561 -0.17703 0.00894 103 13 H 1S -0.07093 0.14638 -0.02363 -0.07507 -0.11062 104 2S -0.11788 0.00947 -0.08287 -0.23746 0.00201 105 14 H 1S 0.06467 0.23211 0.24531 0.08382 -0.03502 106 2S 0.02728 0.02886 0.01323 -0.05768 -0.00064 107 15 C 1S 0.00000 -0.00267 0.01001 0.00004 -0.01279 108 2S -0.00004 0.03854 0.06308 0.00013 -0.03925 109 2PX 0.00001 -0.02464 -0.01166 -0.00018 0.06460 110 2PY 0.09363 0.00009 -0.00003 0.08853 0.00026 111 2PZ -0.00003 0.01389 0.01096 -0.00024 0.09069 112 3S 0.00017 -0.16678 -0.44794 -0.00118 0.36494 113 3PX -0.00014 0.06084 -0.28223 -0.00122 0.37974 114 3PY 0.20595 0.00024 0.00004 -0.06795 -0.00024 115 3PZ -0.00007 -0.11092 -0.10852 -0.00261 0.89920 116 4XX -0.00016 0.25386 -0.15200 0.00043 -0.17954 117 4YY 0.00019 -0.26750 0.14211 0.00028 -0.08471 118 4ZZ -0.00003 0.01540 -0.00101 -0.00079 0.29423 119 4XY 0.06658 0.00009 0.00008 -0.18833 -0.00052 120 4XZ 0.00016 -0.10384 0.10406 0.00089 -0.29806 121 4YZ -0.03551 -0.00007 0.00001 0.06412 0.00015 122 16 C 1S 0.00194 0.00905 -0.00040 -0.01890 -0.00041 123 2S 0.06798 -0.02307 0.08910 -0.27979 0.05660 124 2PX 0.02202 -0.09235 0.06306 -0.10912 0.04366 125 2PY 0.21508 0.01411 -0.01757 0.00007 0.14011 126 2PZ 0.00023 0.11518 -0.06967 -0.02117 0.00737 127 3S 0.34028 0.08678 -0.25569 0.78327 0.00541 128 3PX 0.11909 0.01324 0.01089 0.28543 -0.02354 129 3PY 0.57930 -0.02975 -0.00632 -0.25580 -0.18710 130 3PZ 0.38881 0.08207 -0.28912 0.08682 0.06563 131 4XX 0.01518 0.02775 -0.10355 0.00985 0.03505 132 4YY 0.05900 0.03372 0.07663 0.02866 -0.23769 133 4ZZ -0.08203 -0.03774 -0.01129 0.00470 0.24222 134 4XY 0.24163 0.14049 -0.06218 -0.11395 0.13554 135 4XZ 0.11523 0.08113 -0.17375 0.03562 -0.04635 136 4YZ -0.10689 -0.32066 0.29397 -0.03413 -0.11978 137 17 C 1S -0.00195 0.00905 -0.00043 0.01891 -0.00031 138 2S -0.06773 -0.02321 0.08843 0.27972 0.05813 139 2PX -0.02186 -0.09244 0.06288 0.10893 0.04428 140 2PY 0.21518 -0.01362 0.01758 0.00089 -0.14007 141 2PZ -0.00037 0.11520 -0.06970 0.02106 0.00747 142 3S -0.34080 0.08564 -0.25361 -0.78374 0.00105 143 3PX -0.11918 0.01333 0.01134 -0.28532 -0.02525 144 3PY 0.57914 0.03122 0.00646 -0.25682 0.18578 145 3PZ -0.38900 0.08082 -0.28903 -0.08757 0.06518 146 4XX -0.01539 0.02771 -0.10349 -0.01023 0.03500 147 4YY -0.05890 0.03353 0.07671 -0.02719 -0.23789 148 4ZZ 0.08204 -0.03748 -0.01135 -0.00606 0.24223 149 4XY 0.24190 -0.13993 0.06242 -0.11309 -0.13612 150 4XZ -0.11528 0.08088 -0.17370 -0.03551 -0.04657 151 4YZ -0.10752 0.32043 -0.29388 -0.03516 0.11950 152 18 H 1S 0.00008 -0.00857 0.10199 0.00157 -0.54677 153 2S -0.00004 0.08911 0.07107 0.00075 -0.25225 154 19 H 1S 0.30610 0.28911 -0.29171 -0.17559 0.05267 155 2S 0.18582 -0.11134 0.03191 -0.08566 -0.04376 156 20 H 1S -0.30661 0.28835 -0.29201 0.17494 0.05358 157 2S -0.18553 -0.11191 0.03169 0.08597 -0.04330 158 21 H 1S -0.00006 -0.06179 0.01106 -0.00109 0.37898 159 2S -0.00008 0.03684 -0.07686 -0.00063 0.20252 160 22 O 1S -0.01319 0.00775 -0.01629 0.01389 0.01133 161 2S 0.01160 0.00659 -0.19182 -0.01402 -0.00658 162 2PX 0.03049 -0.01865 -0.01154 0.07735 -0.05600 163 2PY 0.18863 -0.00367 -0.01982 -0.12003 -0.02915 164 2PZ 0.06685 0.03452 -0.05037 -0.06807 0.19136 165 3S 0.17815 -0.12040 0.70908 -0.23167 -0.20649 166 3PX -0.12941 -0.18165 0.17135 -0.19948 -0.04836 167 3PY -0.25001 0.00772 0.20190 0.15555 -0.02076 168 3PZ -0.13382 0.05654 0.06250 0.13318 -0.42152 169 4XX 0.14420 -0.04565 -0.00558 -0.04886 0.08431 170 4YY -0.43050 0.00284 -0.05041 0.20205 -0.01595 171 4ZZ 0.21869 0.07903 -0.07599 -0.09313 -0.04071 172 4XY -0.32685 0.04746 0.00943 0.02981 -0.05382 173 4XZ -0.18696 0.00849 0.01108 0.04225 0.07514 174 4YZ 0.00787 -0.00901 0.06367 0.00212 -0.37978 175 23 O 1S 0.01317 0.00777 -0.01627 -0.01397 0.01125 176 2S -0.01160 0.00647 -0.19173 0.01391 -0.00646 177 2PX -0.03046 -0.01869 -0.01146 -0.07703 -0.05644 178 2PY 0.18859 0.00411 0.01995 -0.12021 0.02848 179 2PZ -0.06698 0.03437 -0.05044 0.06688 0.19172 180 3S -0.17778 -0.12039 0.70851 0.23354 -0.20535 181 3PX 0.12983 -0.18131 0.17104 0.19996 -0.04724 182 3PY -0.24999 -0.00838 -0.20204 0.15526 0.02165 183 3PZ 0.13387 0.05679 0.06265 -0.13068 -0.42220 184 4XX -0.14417 -0.04601 -0.00562 0.04839 0.08457 185 4YY 0.43049 0.00381 -0.05009 -0.20199 -0.01708 186 4ZZ -0.21878 0.07852 -0.07614 0.09327 -0.04015 187 4XY -0.32683 -0.04823 -0.00952 0.02948 0.05389 188 4XZ 0.18694 0.00894 0.01113 -0.04258 0.07495 189 4YZ 0.00779 0.00900 -0.06363 -0.00013 0.37979 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01318 2.01546 2.02323 2.05927 1 1 C 1S -0.00521 -0.00914 -0.01021 0.01046 0.00452 2 2S -0.16808 -0.05610 -0.45331 0.05704 0.13649 3 2PX -0.02964 0.00722 -0.03153 0.05743 0.02364 4 2PY 0.01964 -0.04970 -0.08766 0.13749 0.01506 5 2PZ 0.06790 0.00324 0.12952 -0.01364 -0.02530 6 3S 0.57497 0.51283 1.61085 -0.49817 0.02074 7 3PX 0.16715 -0.06230 0.23836 -0.05953 -0.04215 8 3PY 0.11730 -0.02294 0.72167 -0.12728 -0.02156 9 3PZ -0.43399 -0.10672 -0.72386 0.11081 0.06474 10 4XX 0.01750 -0.04529 -0.01148 0.14841 0.13749 11 4YY -0.03043 0.03424 -0.09940 -0.15872 -0.07027 12 4ZZ -0.00106 0.00276 0.12507 0.04461 -0.03683 13 4XY -0.07738 0.07156 -0.07084 -0.17774 0.00417 14 4XZ -0.00843 -0.01116 -0.03012 0.10597 -0.00940 15 4YZ 0.00842 -0.22125 -0.09745 0.31535 -0.15623 16 2 C 1S 0.00521 -0.00914 0.01019 0.01047 0.00452 17 2S 0.16804 -0.05595 0.45309 0.05763 0.13660 18 2PX 0.02964 0.00724 0.03144 0.05747 0.02364 19 2PY 0.01967 0.04964 -0.08745 -0.13760 -0.01507 20 2PZ -0.06788 0.00320 -0.12946 -0.01380 -0.02535 21 3S -0.57497 0.51219 -1.61007 -0.50030 0.02037 22 3PX -0.16715 -0.06237 -0.23823 -0.05988 -0.04218 23 3PY 0.11728 0.02323 0.72151 0.12836 0.02159 24 3PZ 0.43408 -0.10652 0.72373 0.11181 0.06489 25 4XX -0.01748 -0.04528 0.01124 0.14842 0.13749 26 4YY 0.03051 0.03427 0.09970 -0.15860 -0.07026 27 4ZZ 0.00096 0.00270 -0.12518 0.04445 -0.03684 28 4XY -0.07740 -0.07154 -0.07106 0.17762 -0.00417 29 4XZ 0.00841 -0.01107 0.02989 0.10594 -0.00934 30 4YZ 0.00850 0.22120 -0.09705 -0.31550 0.15624 31 3 C 1S -0.00060 0.01474 0.00634 0.00009 0.00459 32 2S -0.18431 0.45919 -0.19297 -0.51424 0.22265 33 2PX -0.04826 -0.06372 -0.13146 0.00097 -0.08239 34 2PY 0.06253 -0.08376 0.04435 0.17151 -0.04163 35 2PZ 0.07037 0.05242 0.12475 -0.05498 0.09133 36 3S 0.44578 -1.02074 0.65454 0.77400 -0.39407 37 3PX 0.18200 0.21322 0.51795 0.00101 0.05738 38 3PY -0.10508 0.38962 -0.61734 -0.63627 0.20520 39 3PZ 0.04629 0.00659 -0.13111 0.17954 -0.02600 40 4XX 0.04965 0.01183 0.16387 0.04154 -0.02355 41 4YY 0.07473 0.08635 -0.13776 -0.07805 0.10051 42 4ZZ -0.09548 -0.10931 -0.00852 0.04593 -0.08266 43 4XY -0.17713 -0.05887 -0.26647 0.04071 0.03981 44 4XZ -0.08100 -0.05892 -0.16273 -0.13531 -0.05214 45 4YZ 0.01990 0.03178 0.12960 -0.06065 0.09209 46 4 C 1S 0.00059 0.01473 -0.00634 0.00007 0.00460 47 2S 0.18426 0.45920 0.19348 -0.51414 0.22276 48 2PX 0.04825 -0.06373 0.13149 0.00118 -0.08241 49 2PY 0.06257 0.08373 0.04457 -0.17143 0.04161 50 2PZ -0.07030 0.05241 -0.12466 -0.05515 0.09131 51 3S -0.44551 -1.02093 -0.65522 0.77363 -0.39455 52 3PX -0.18198 0.21317 -0.51797 0.00023 0.05739 53 3PY -0.10500 -0.38994 -0.61801 0.63546 -0.20533 54 3PZ -0.04646 0.00659 0.13067 0.17966 -0.02598 55 4XX -0.04961 0.01173 -0.16394 0.04139 -0.02362 56 4YY -0.07478 0.08651 0.13781 -0.07791 0.10056 57 4ZZ 0.09551 -0.10938 0.00856 0.04593 -0.08266 58 4XY -0.17714 0.05888 -0.26648 -0.04111 -0.03980 59 4XZ 0.08100 -0.05894 0.16288 -0.13502 -0.05220 60 4YZ 0.01984 -0.03170 0.12950 0.06077 -0.09202 61 5 H 1S 0.04980 -0.17237 -0.03587 0.27107 -0.08785 62 2S 0.11066 -0.01383 0.22755 -0.09413 0.00321 63 6 H 1S -0.04984 -0.17230 0.03551 0.27106 -0.08782 64 2S -0.11067 -0.01391 -0.22745 -0.09447 0.00319 65 7 H 1S -0.10072 -0.03028 0.15736 0.11905 -0.04983 66 2S 0.03328 -0.01659 0.14279 0.11910 -0.03537 67 8 H 1S 0.10076 -0.03045 -0.15745 0.11882 -0.04983 68 2S -0.03328 -0.01664 -0.14296 0.11884 -0.03535 69 9 C 1S -0.00109 0.00139 0.01904 0.01319 -0.00751 70 2S -0.28250 -0.11369 -0.29325 -0.03681 -0.18242 71 2PX 0.10855 -0.05592 0.18730 0.06104 0.01915 72 2PY 0.01492 0.06369 -0.02670 -0.03844 0.05955 73 2PZ -0.04213 -0.01763 -0.10359 -0.02977 -0.00699 74 3S 0.41154 0.30571 -0.33024 -0.27562 0.28713 75 3PX -0.47177 -0.10117 -0.56357 0.00232 -0.15058 76 3PY -0.23163 -0.07735 0.01824 0.06364 -0.08667 77 3PZ -0.19390 0.08556 -0.35630 -0.03669 0.13931 78 4XX 0.00101 -0.11611 -0.02654 0.07226 0.02104 79 4YY -0.04594 0.12613 -0.08932 0.02617 0.04522 80 4ZZ 0.07368 -0.01277 0.14674 -0.06928 -0.07486 81 4XY 0.10744 -0.04974 0.12035 -0.09318 -0.00903 82 4XZ -0.13502 -0.10794 -0.22180 -0.12229 -0.09124 83 4YZ 0.04302 -0.10047 0.22039 0.13413 0.02460 84 10 H 1S -0.07768 -0.02740 -0.01530 0.12868 0.04165 85 2S -0.10553 -0.02561 -0.16146 -0.00545 0.01920 86 11 H 1S 0.07552 0.12374 0.18219 0.04303 0.00663 87 2S 0.14408 -0.06784 0.17559 0.03251 0.00148 88 12 C 1S 0.00110 0.00138 -0.01905 0.01317 -0.00752 89 2S 0.28249 -0.11369 0.29342 -0.03635 -0.18248 90 2PX -0.10854 -0.05593 -0.18738 0.06079 0.01914 91 2PY 0.01490 -0.06371 -0.02672 0.03839 -0.05953 92 2PZ 0.04211 -0.01761 0.10362 -0.02962 -0.00698 93 3S -0.41171 0.30604 0.33032 -0.27550 0.28751 94 3PX 0.47180 -0.10124 0.56359 0.00307 -0.15054 95 3PY -0.23150 0.07758 0.01839 -0.06361 0.08671 96 3PZ 0.19391 0.08563 0.35627 -0.03637 0.13945 97 4XX -0.00110 -0.11609 0.02629 0.07228 0.02108 98 4YY 0.04602 0.12619 0.08933 0.02628 0.04525 99 4ZZ -0.07367 -0.01287 -0.14655 -0.06944 -0.07492 100 4XY 0.10749 0.04971 0.12028 0.09329 0.00910 101 4XZ 0.13508 -0.10799 0.22206 -0.12194 -0.09123 102 4YZ 0.04299 0.10050 0.22052 -0.13385 -0.02458 103 13 H 1S -0.07550 0.12374 -0.18223 0.04282 0.00660 104 2S -0.14406 -0.06784 -0.17561 0.03233 0.00140 105 14 H 1S 0.07769 -0.02741 0.01509 0.12868 0.04167 106 2S 0.10553 -0.02551 0.16147 -0.00526 0.01921 107 15 C 1S 0.00001 -0.03841 0.00002 -0.03341 -0.02132 108 2S 0.00003 -0.27261 0.00012 -0.17253 0.06538 109 2PX -0.00001 0.05844 -0.00003 0.05636 0.11810 110 2PY -0.28699 -0.00003 0.18106 0.00010 0.00001 111 2PZ -0.00002 0.04164 0.00000 0.00963 -0.13651 112 3S -0.00019 1.26432 -0.00071 1.06727 0.80261 113 3PX -0.00006 0.21512 -0.00016 0.16388 -0.28765 114 3PY 0.17169 0.00004 -0.08601 -0.00007 0.00005 115 3PZ 0.00001 -0.43196 -0.00023 0.27375 -0.56977 116 4XX -0.00001 0.11774 0.00006 -0.10925 0.06177 117 4YY 0.00006 -0.22016 0.00011 -0.20068 0.03691 118 4ZZ -0.00005 0.10143 -0.00021 0.36455 -0.07719 119 4XY 0.59537 0.00003 -0.32215 -0.00016 -0.00005 120 4XZ 0.00005 -0.01930 -0.00004 0.07386 0.43838 121 4YZ -0.23779 -0.00005 0.14657 0.00008 -0.00001 122 16 C 1S 0.00013 -0.00263 -0.00344 0.00581 0.00037 123 2S -0.11745 0.10914 0.20793 0.31630 0.13552 124 2PX 0.05792 -0.21835 -0.00452 -0.01609 0.01607 125 2PY -0.07312 -0.00688 0.01014 0.11363 0.21797 126 2PZ -0.01380 0.05418 0.08237 0.00522 -0.01437 127 3S -0.27047 0.47942 -0.85976 -0.16379 0.05285 128 3PX 0.32171 0.42500 0.55307 0.05421 -0.10786 129 3PY -0.12664 -0.40027 -0.39910 -0.35930 -0.23025 130 3PZ -0.56361 -0.14190 -0.93290 -0.26935 0.14241 131 4XX 0.09355 -0.12250 -0.06508 -0.10456 0.35832 132 4YY -0.08762 0.03062 0.03735 -0.12135 -0.43303 133 4ZZ -0.06315 0.13782 -0.03967 0.21597 0.13669 134 4XY -0.06776 -0.09582 -0.02839 -0.01442 0.02732 135 4XZ -0.14716 0.36604 -0.15818 -0.07674 -0.04079 136 4YZ 0.03976 0.18798 -0.08416 0.15023 -0.06894 137 17 C 1S -0.00013 -0.00263 0.00344 0.00580 0.00038 138 2S 0.11751 0.10918 -0.20822 0.31572 0.13574 139 2PX -0.05786 -0.21834 0.00455 -0.01614 0.01609 140 2PY -0.07311 0.00687 0.01029 -0.11363 -0.21796 141 2PZ 0.01376 0.05418 -0.08238 0.00507 -0.01437 142 3S 0.27026 0.47931 0.85978 -0.16142 0.05197 143 3PX -0.32182 0.42498 -0.55317 0.05336 -0.10781 144 3PY -0.12678 0.40032 -0.39961 0.35855 0.23050 145 3PZ 0.56361 -0.14196 0.93311 -0.26775 0.14218 146 4XX -0.09354 -0.12252 0.06520 -0.10445 0.35828 147 4YY 0.08764 0.03067 -0.03714 -0.12136 -0.43304 148 4ZZ 0.06311 0.13778 0.03934 0.21599 0.13672 149 4XY -0.06776 0.09578 -0.02840 0.01447 -0.02734 150 4XZ 0.14710 0.36600 0.15821 -0.07649 -0.04081 151 4YZ 0.03974 -0.18796 -0.08404 -0.15033 0.06883 152 18 H 1S 0.00004 -0.14021 0.00029 -0.42756 0.21733 153 2S 0.00001 0.04214 0.00011 -0.14277 0.01802 154 19 H 1S -0.15497 -0.25952 -0.15193 -0.24656 0.08953 155 2S -0.16012 -0.21216 -0.30030 -0.08174 -0.01836 156 20 H 1S 0.15496 -0.25957 0.15217 -0.24639 0.08952 157 2S 0.16021 -0.21212 0.30042 -0.08131 -0.01839 158 21 H 1S 0.00002 -0.22437 0.00005 -0.12368 -0.51857 159 2S 0.00000 -0.19379 -0.00002 0.00273 -0.20149 160 22 O 1S -0.02358 -0.00459 -0.00010 -0.00236 0.02093 161 2S 0.04068 0.49002 -0.33203 0.22965 0.15455 162 2PX -0.22159 0.13707 0.07828 -0.06065 -0.18402 163 2PY 0.16821 0.09234 -0.17436 0.04741 0.01816 164 2PZ 0.10048 -0.13858 0.00936 0.03947 0.00366 165 3S 0.44251 -0.92175 0.90143 -0.41897 -0.64838 166 3PX 0.39434 -0.09965 0.04959 0.16851 0.32932 167 3PY -0.06749 -0.19187 0.30005 -0.08266 -0.22356 168 3PZ -0.17559 0.18692 -0.09259 -0.13878 0.14593 169 4XX -0.02040 0.00884 -0.06580 0.02136 -0.03528 170 4YY -0.08984 0.17727 0.00832 0.08609 0.05413 171 4ZZ 0.07286 -0.00082 -0.09461 -0.03891 0.08669 172 4XY 0.25573 0.04646 -0.05299 0.07991 0.16887 173 4XZ 0.08361 0.17480 -0.03998 0.09882 -0.10859 174 4YZ -0.06866 -0.01627 0.04349 -0.16708 0.14123 175 23 O 1S 0.02357 -0.00459 0.00009 -0.00235 0.02093 176 2S -0.04080 0.48993 0.33170 0.23019 0.15447 177 2PX 0.22158 0.13705 -0.07822 -0.06070 -0.18404 178 2PY 0.16824 -0.09229 -0.17430 -0.04760 -0.01815 179 2PZ -0.10047 -0.13861 -0.00946 0.03943 0.00365 180 3S -0.44221 -0.92162 -0.90072 -0.42065 -0.64807 181 3PX -0.39430 -0.09960 -0.04973 0.16824 0.32946 182 3PY -0.06758 0.19180 0.29988 0.08309 0.22349 183 3PZ 0.17561 0.18697 0.09286 -0.13856 0.14594 184 4XX 0.02042 0.00886 0.06579 0.02148 -0.03531 185 4YY 0.08981 0.17726 -0.00844 0.08613 0.05414 186 4ZZ -0.07291 -0.00085 0.09462 -0.03881 0.08667 187 4XY 0.25574 -0.04646 -0.05293 -0.07997 -0.16888 188 4XZ -0.08358 0.17479 0.03986 0.09884 -0.10856 189 4YZ -0.06867 0.01628 0.04323 0.16718 -0.14126 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18121 2.18370 1 1 C 1S 0.02663 0.00196 0.00623 0.01261 -0.00523 2 2S 0.33958 0.27233 0.33462 0.21444 -0.22715 3 2PX 0.00511 0.02688 0.01678 0.00060 0.01295 4 2PY 0.08335 0.04650 0.14017 0.00336 -0.03804 5 2PZ -0.04522 -0.14359 -0.03899 -0.06373 0.04006 6 3S -0.86952 -0.87649 -0.15096 -0.61083 -0.04129 7 3PX -0.17065 -0.03726 0.03069 -0.03768 0.03207 8 3PY -0.02459 -0.07571 -0.18900 -0.36637 0.16340 9 3PZ 0.54212 0.35465 0.12225 0.18089 -0.16629 10 4XX 0.23700 0.08419 0.23579 0.01528 -0.00668 11 4YY -0.02873 0.10273 -0.29343 0.02164 0.03589 12 4ZZ -0.17618 -0.13762 0.10165 -0.02594 -0.01715 13 4XY -0.00482 -0.06090 -0.03388 -0.08882 -0.07666 14 4XZ 0.20489 0.23156 -0.11743 0.01919 0.08772 15 4YZ -0.11662 -0.04109 -0.09899 -0.01430 0.15297 16 2 C 1S 0.02663 -0.00197 0.00623 -0.01260 -0.00524 17 2S 0.33964 -0.27210 0.33485 -0.21413 -0.22739 18 2PX 0.00511 -0.02688 0.01680 -0.00061 0.01295 19 2PY -0.08341 0.04643 -0.14019 0.00330 0.03805 20 2PZ -0.04521 0.14356 -0.03916 0.06366 0.04018 21 3S -0.86990 0.87674 -0.15101 0.61086 -0.04140 22 3PX -0.17065 0.03726 0.03074 0.03759 0.03189 23 3PY 0.02491 -0.07560 0.18896 -0.36614 -0.16371 24 3PZ 0.54212 -0.35475 0.12236 -0.18068 -0.16612 25 4XX 0.23701 -0.08413 0.23589 -0.01531 -0.00677 26 4YY -0.02874 -0.10296 -0.29333 -0.02170 0.03585 27 4ZZ -0.17621 0.13781 0.10151 0.02601 -0.01706 28 4XY 0.00480 -0.06098 0.03392 -0.08893 0.07655 29 4XZ 0.20494 -0.23160 -0.11731 -0.01926 0.08775 30 4YZ 0.11652 -0.04091 0.09904 -0.01412 -0.15296 31 3 C 1S -0.01121 0.02606 0.00400 -0.00983 -0.00959 32 2S -0.18336 0.37244 -0.02300 -0.02660 -0.20631 33 2PX -0.08799 -0.08546 -0.05788 0.05886 0.05233 34 2PY -0.02343 0.05575 0.03379 -0.01834 0.04108 35 2PZ 0.17742 -0.06328 0.09843 -0.07603 -0.08097 36 3S 0.92184 -1.45886 -0.02949 0.20741 0.36810 37 3PX 0.21545 0.33219 -0.21375 -0.09875 -0.12274 38 3PY -0.52859 0.37148 0.22159 -0.00002 -0.18684 39 3PZ 0.11628 0.31021 -0.10742 0.15525 0.08816 40 4XX 0.35915 -0.22529 -0.07082 -0.01203 -0.09761 41 4YY -0.18783 0.14129 0.13509 0.02316 0.01665 42 4ZZ -0.09853 0.00957 -0.08621 -0.01819 0.09495 43 4XY -0.17907 -0.11068 0.08075 0.05714 0.13040 44 4XZ -0.04885 -0.24315 -0.06863 -0.04762 0.00456 45 4YZ -0.06569 -0.28367 0.07459 -0.05185 0.06139 46 4 C 1S -0.01122 -0.02604 0.00401 0.00985 -0.00956 47 2S -0.18357 -0.37207 -0.02297 0.02692 -0.20591 48 2PX -0.08799 0.08539 -0.05793 -0.05892 0.05225 49 2PY 0.02337 0.05577 -0.03388 -0.01830 -0.04103 50 2PZ 0.17745 0.06336 0.09837 0.07611 -0.08090 51 3S 0.92235 1.45786 -0.02998 -0.20806 0.36667 52 3PX 0.21529 -0.33219 -0.21361 0.09895 -0.12263 53 3PY 0.52840 0.37085 -0.22138 -0.00022 0.18617 54 3PZ 0.11618 -0.31020 -0.10703 -0.15523 0.08784 55 4XX 0.35904 0.22513 -0.07092 0.01213 -0.09767 56 4YY -0.18759 -0.14110 0.13505 -0.02317 0.01668 57 4ZZ -0.09860 -0.00964 -0.08615 0.01808 0.09496 58 4XY 0.17905 -0.11064 -0.08070 0.05732 -0.13034 59 4XZ -0.04878 0.24317 -0.06881 0.04766 0.00458 60 4YZ 0.06563 -0.28373 -0.07430 -0.05178 -0.06152 61 5 H 1S 0.05689 0.15337 -0.10694 0.02118 0.17813 62 2S -0.12338 -0.05407 -0.00379 -0.06340 0.03096 63 6 H 1S 0.05696 -0.15356 -0.10686 -0.02141 0.17807 64 2S -0.12345 0.05414 -0.00379 0.06335 0.03095 65 7 H 1S 0.11468 -0.05371 -0.14771 -0.02687 0.01518 66 2S 0.15983 0.08819 -0.08754 -0.03785 0.01534 67 8 H 1S 0.11442 0.05354 -0.14761 0.02687 0.01517 68 2S 0.15978 -0.08832 -0.08739 0.03786 0.01525 69 9 C 1S 0.02150 -0.01305 -0.00922 0.01408 0.00382 70 2S -0.34258 -0.04304 -0.06420 0.29339 0.12634 71 2PX 0.08347 -0.04465 -0.00267 -0.05940 -0.01205 72 2PY 0.08854 -0.04305 0.01193 -0.01020 -0.03252 73 2PZ -0.11464 0.02513 0.03433 0.01129 0.00197 74 3S -0.23135 0.72839 0.22031 -0.72355 -0.16361 75 3PX -0.28106 -0.20108 0.15619 0.30216 0.01944 76 3PY -0.19502 -0.09844 -0.03554 0.25796 0.09041 77 3PZ -0.14612 0.12930 0.42355 -0.00477 -0.19047 78 4XX -0.08169 0.03371 0.28307 -0.01344 -0.23826 79 4YY 0.25270 0.07660 -0.02923 0.03495 -0.02208 80 4ZZ -0.09746 -0.12700 -0.28098 -0.05425 0.25411 81 4XY -0.27469 -0.19856 0.16401 -0.08698 -0.06618 82 4XZ -0.16644 -0.11209 -0.19495 0.05859 0.09810 83 4YZ -0.15364 -0.08844 0.29408 -0.08344 -0.05550 84 10 H 1S -0.03992 0.01032 0.38506 0.04824 -0.18760 85 2S -0.01018 -0.01248 0.04935 0.05445 -0.01483 86 11 H 1S 0.31300 0.06331 -0.25210 0.03091 0.12831 87 2S 0.07922 -0.08000 -0.08661 -0.07611 0.01738 88 12 C 1S 0.02149 0.01303 -0.00924 -0.01409 0.00379 89 2S -0.34260 0.04295 -0.06425 -0.29358 0.12588 90 2PX 0.08347 0.04461 -0.00268 0.05941 -0.01200 91 2PY -0.08858 -0.04310 -0.01186 -0.01025 0.03249 92 2PZ -0.11462 -0.02507 0.03432 -0.01128 0.00199 93 3S -0.23117 -0.72781 0.22066 0.72390 -0.16197 94 3PX -0.28087 0.20106 0.15590 -0.30223 0.01901 95 3PY 0.19527 -0.09841 0.03554 0.25800 -0.08995 96 3PZ -0.14608 -0.12891 0.42381 0.00495 -0.19048 97 4XX -0.08173 -0.03355 0.28322 0.01375 -0.23833 98 4YY 0.25279 -0.07670 -0.02924 -0.03494 -0.02210 99 4ZZ -0.09751 0.12690 -0.28115 0.05394 0.25426 100 4XY 0.27456 -0.19862 -0.16370 -0.08706 0.06596 101 4XZ -0.16655 0.11191 -0.19485 -0.05872 0.09797 102 4YZ 0.15366 -0.08853 -0.29403 -0.08350 0.05539 103 13 H 1S 0.31297 -0.06344 -0.25204 -0.03107 0.12821 104 2S 0.07919 0.07992 -0.08668 0.07608 0.01748 105 14 H 1S -0.03990 -0.01015 0.38508 -0.04803 -0.18772 106 2S -0.01011 0.01250 0.04942 -0.05447 -0.01497 107 15 C 1S 0.01866 0.00000 0.00406 0.00002 -0.03080 108 2S 0.03157 -0.00009 -0.22079 0.00029 -0.43023 109 2PX -0.05180 -0.00001 -0.08212 0.00001 0.00020 110 2PY 0.00001 0.03415 0.00001 0.05470 0.00003 111 2PZ 0.01728 0.00000 0.03871 0.00000 0.00803 112 3S -0.51432 0.00016 0.03355 -0.00065 1.07746 113 3PX 0.07718 0.00015 0.42129 -0.00045 0.65765 114 3PY -0.00003 -0.09439 0.00001 0.02363 0.00006 115 3PZ 0.25698 -0.00015 0.06381 0.00029 -0.43050 116 4XX -0.00234 0.00010 0.11644 -0.00027 0.36764 117 4YY 0.11654 0.00004 0.18317 -0.00015 0.27655 118 4ZZ -0.11507 -0.00015 -0.30167 0.00042 -0.64639 119 4XY -0.00002 0.02017 -0.00002 -0.21545 -0.00013 120 4XZ -0.14213 -0.00005 -0.25578 0.00014 -0.20931 121 4YZ 0.00002 0.23802 -0.00001 -0.44907 -0.00029 122 16 C 1S 0.00577 0.02894 0.00777 -0.02875 0.02942 123 2S 0.00916 0.76559 -0.02338 -0.46156 0.64023 124 2PX 0.09155 0.11836 -0.03413 0.15839 -0.04713 125 2PY -0.00974 -0.02286 -0.03315 0.03102 0.21273 126 2PZ -0.02815 0.09465 -0.00277 -0.19479 0.08589 127 3S -0.24949 -2.89483 -0.16380 1.89668 -0.66642 128 3PX -0.25294 0.01992 0.13978 -0.99630 0.25628 129 3PY 0.14637 -0.70092 0.10241 1.06140 -0.44618 130 3PZ 0.13786 -1.03940 -0.05154 1.16698 -0.54383 131 4XX 0.00953 -0.16349 0.00841 0.06209 0.16238 132 4YY 0.01771 -0.00204 0.04621 -0.00317 -0.24321 133 4ZZ -0.03182 0.03694 -0.02889 -0.09727 0.08458 134 4XY 0.06300 0.14643 0.05350 -0.18452 0.08393 135 4XZ -0.01773 -0.17483 0.13928 -0.41998 0.14855 136 4YZ -0.10728 0.08397 0.01969 -0.15731 0.10877 137 17 C 1S 0.00576 -0.02894 0.00779 0.02870 0.02947 138 2S 0.00903 -0.76567 -0.02296 0.46066 0.64100 139 2PX 0.09151 -0.11845 -0.03407 -0.15836 -0.04732 140 2PY 0.00975 -0.02288 0.03316 0.03130 -0.21268 141 2PZ -0.02816 -0.09462 -0.00270 0.19468 0.08614 142 3S -0.24922 2.89511 -0.16520 -1.89560 -0.66977 143 3PX -0.25277 -0.01970 0.13981 0.99599 0.25758 144 3PY -0.14627 -0.70096 -0.10212 1.06098 0.44795 145 3PZ 0.13795 1.03946 -0.05203 -1.16618 -0.54575 146 4XX 0.00956 0.16366 0.00831 -0.06231 0.16229 147 4YY 0.01768 0.00193 0.04621 0.00353 -0.24320 148 4ZZ -0.03181 -0.03695 -0.02884 0.09711 0.08467 149 4XY -0.06297 0.14641 -0.05359 -0.18445 -0.08424 150 4XZ -0.01770 0.17510 0.13930 0.41979 0.14897 151 4YZ 0.10730 0.08405 -0.01974 -0.15724 -0.10903 152 18 H 1S 0.04583 0.00012 0.11326 -0.00024 0.31255 153 2S -0.04621 0.00001 -0.02943 0.00001 -0.02105 154 19 H 1S 0.16216 -0.01983 0.03470 0.15629 -0.06287 155 2S 0.11911 -0.14087 0.01708 0.49092 -0.22371 156 20 H 1S 0.16211 0.01995 0.03471 -0.15630 -0.06314 157 2S 0.11910 0.14080 0.01700 -0.49063 -0.22444 158 21 H 1S 0.22776 0.00001 0.24610 -0.00006 0.05383 159 2S 0.11559 -0.00001 0.09598 0.00003 -0.06361 160 22 O 1S 0.00551 -0.00816 0.00315 0.02036 0.01571 161 2S -0.23118 -0.33223 -0.12525 -0.13928 -0.13020 162 2PX -0.02414 -0.08176 0.09787 -0.11842 0.04688 163 2PY -0.04988 -0.03859 -0.07319 -0.09834 -0.11781 164 2PZ 0.01674 -0.01081 -0.01535 0.13595 -0.04549 165 3S 0.32593 1.10236 0.16901 -0.60009 0.03546 166 3PX -0.00409 0.45923 -0.08007 -0.11469 0.23703 167 3PY 0.07796 0.17816 0.05965 -0.03152 0.03132 168 3PZ -0.03382 -0.04641 -0.07423 -0.14761 -0.00012 169 4XX 0.09916 -0.04732 0.09353 0.18048 0.18972 170 4YY -0.07665 -0.12081 -0.02462 -0.04091 -0.01806 171 4ZZ -0.07084 0.02970 -0.08821 -0.13075 -0.15103 172 4XY -0.06348 0.01709 -0.07981 -0.13614 0.01733 173 4XZ 0.01971 0.05393 0.03822 -0.16302 0.15434 174 4YZ -0.03504 0.11037 -0.03177 -0.27245 -0.04344 175 23 O 1S 0.00551 0.00817 0.00314 -0.02038 0.01569 176 2S -0.23115 0.33228 -0.12534 0.13956 -0.13013 177 2PX -0.02415 0.08185 0.09785 0.11836 0.04700 178 2PY 0.04986 -0.03855 0.07317 -0.09851 0.11772 179 2PZ 0.01673 0.01075 -0.01537 -0.13591 -0.04565 180 3S 0.32585 -1.10273 0.16949 0.59988 0.03658 181 3PX -0.00412 -0.45934 -0.07985 0.11436 0.23734 182 3PY -0.07796 0.17823 -0.05967 -0.03145 -0.03145 183 3PZ -0.03381 0.04652 -0.07425 0.14763 0.00009 184 4XX 0.09914 0.04738 0.09349 -0.18072 0.18949 185 4YY -0.07662 0.12081 -0.02469 0.04103 -0.01803 186 4ZZ -0.07083 -0.02970 -0.08814 0.13086 -0.15088 187 4XY 0.06343 0.01714 0.07980 -0.13616 -0.01757 188 4XZ 0.01975 -0.05391 0.03830 0.16283 0.15454 189 4YZ 0.03504 0.11035 0.03173 -0.27251 0.04303 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27825 2.27963 2.31628 1 1 C 1S -0.00647 -0.00847 -0.00430 0.02783 0.00783 2 2S -0.14693 -0.39011 0.04855 0.38712 0.16084 3 2PX 0.02352 -0.01842 0.03610 0.07394 0.01288 4 2PY -0.03843 -0.09394 0.00225 -0.07264 -0.00564 5 2PZ -0.03577 0.09674 -0.04375 -0.05683 0.06064 6 3S 1.50109 0.42975 0.06683 -2.98710 -1.41609 7 3PX 0.45527 -0.09563 0.02130 -0.60634 0.09649 8 3PY 0.53518 0.04488 -0.06855 -1.03366 -0.66555 9 3PZ -0.43714 -0.26811 0.04519 1.62253 0.77815 10 4XX 0.25729 -0.27234 0.05578 0.15029 0.08152 11 4YY 0.02027 0.19184 -0.01877 -0.07058 -0.03662 12 4ZZ -0.20392 0.09435 -0.04945 -0.11179 -0.12958 13 4XY 0.19432 0.04926 -0.06233 0.39439 0.33592 14 4XZ -0.20475 0.14869 -0.11373 0.06606 -0.35840 15 4YZ 0.02499 0.02056 0.03415 0.03791 0.18232 16 2 C 1S 0.00647 -0.00848 -0.00411 -0.02785 -0.00788 17 2S 0.14726 -0.39016 0.05125 -0.38677 -0.16143 18 2PX -0.02352 -0.01845 0.03662 -0.07365 -0.01265 19 2PY -0.03853 0.09386 -0.00172 -0.07261 -0.00516 20 2PZ 0.03569 0.09673 -0.04412 0.05653 -0.06060 21 3S -1.50120 0.43071 0.04562 2.98734 1.41733 22 3PX -0.45522 -0.09556 0.01705 0.60651 -0.09594 23 3PY 0.53534 -0.04526 0.07582 -1.03319 -0.66582 24 3PZ 0.43731 -0.26871 0.05678 -1.62213 -0.77870 25 4XX -0.25714 -0.27252 0.05687 -0.14977 -0.08156 26 4YY -0.02049 0.19193 -0.01928 0.07051 0.03733 27 4ZZ 0.20400 0.09443 -0.05025 0.11122 0.12873 28 4XY 0.19427 -0.04902 0.05947 0.39495 0.33656 29 4XZ 0.20474 0.14884 -0.11333 -0.06706 0.35722 30 4YZ 0.02502 -0.02052 -0.03442 0.03767 0.18220 31 3 C 1S -0.00554 0.00535 0.00951 0.03403 0.00912 32 2S -0.41110 0.13914 -0.07627 0.39047 0.43277 33 2PX -0.01151 0.03073 -0.00409 -0.00373 -0.00154 34 2PY 0.10839 0.00047 0.03927 -0.01181 -0.07793 35 2PZ 0.01854 -0.06483 -0.00182 -0.10894 -0.08129 36 3S 1.17997 -0.46842 -0.07505 -2.70808 -1.25945 37 3PX 0.48245 0.32906 -0.09069 -0.41750 0.13390 38 3PY -0.98361 -0.22431 -0.02048 1.54159 0.74985 39 3PZ 0.20229 0.05047 -0.01217 -0.05315 0.20864 40 4XX 0.17404 0.21904 0.03739 -0.36088 -0.08122 41 4YY -0.23212 -0.31168 0.10477 0.07286 0.01474 42 4ZZ 0.10867 0.07260 -0.10247 0.20717 -0.01209 43 4XY -0.24424 -0.18420 0.12479 0.10301 -0.24177 44 4XZ 0.04085 0.04993 -0.06671 -0.00003 0.11190 45 4YZ -0.18048 -0.17603 0.04718 0.05681 0.06922 46 4 C 1S 0.00555 0.00534 0.00976 -0.03397 -0.00910 47 2S 0.41108 0.13898 -0.07339 -0.39111 -0.43268 48 2PX 0.01149 0.03072 -0.00412 0.00369 0.00152 49 2PY 0.10836 -0.00048 -0.03917 -0.01207 -0.07787 50 2PZ -0.01847 -0.06474 -0.00261 0.10895 0.08113 51 3S -1.18004 -0.46755 -0.09453 2.70783 1.25834 52 3PX -0.48259 0.32899 -0.09356 0.41669 -0.13455 53 3PY -0.98382 0.22471 0.00948 1.54172 0.74904 54 3PZ -0.20245 0.05045 -0.01254 0.05316 -0.20889 55 4XX -0.17420 0.21915 0.03487 0.36129 0.08241 56 4YY 0.23229 -0.31166 0.10524 -0.07203 -0.01465 57 4ZZ -0.10867 0.07249 -0.10100 -0.20809 0.01083 58 4XY -0.24424 0.18404 -0.12548 0.10193 -0.24284 59 4XZ -0.04077 0.04993 -0.06665 -0.00063 -0.11282 60 4YZ -0.18058 0.17610 -0.04759 0.05650 0.06954 61 5 H 1S -0.02376 -0.00361 -0.00460 -0.13781 -0.13552 62 2S 0.16841 0.03388 -0.04837 -0.46598 -0.18520 63 6 H 1S 0.02368 -0.00350 -0.00562 0.13779 0.13552 64 2S -0.16844 0.03404 -0.05167 0.46563 0.18533 65 7 H 1S 0.20462 0.25659 -0.03087 -0.10138 -0.07094 66 2S 0.22801 0.13061 0.01067 -0.32822 -0.13305 67 8 H 1S -0.20475 0.25656 -0.03154 0.10111 0.07098 68 2S -0.22809 0.13069 0.00833 0.32825 0.13271 69 9 C 1S 0.02873 0.01045 -0.00109 -0.03966 0.00487 70 2S 0.20231 0.03193 -0.03508 -0.26150 -0.17673 71 2PX 0.04025 0.03761 -0.00615 -0.06891 -0.02008 72 2PY -0.01778 -0.02675 0.00387 -0.02155 0.08011 73 2PZ -0.05581 0.02809 -0.00797 0.06285 0.00308 74 3S -1.56435 -0.13213 0.08717 2.23742 0.71288 75 3PX -0.03489 0.09375 -0.07152 -0.37554 -0.17364 76 3PY 0.42485 0.03976 0.02449 -0.42886 0.10865 77 3PZ -0.23622 -0.12564 0.00950 0.53004 -0.13398 78 4XX 0.11330 0.39897 -0.11292 -0.26755 0.01993 79 4YY -0.04736 0.01874 -0.00785 0.08574 -0.17178 80 4ZZ -0.08156 -0.38812 0.13290 0.18375 0.23218 81 4XY -0.19817 0.12554 -0.07694 0.24082 -0.15650 82 4XZ -0.18564 0.08541 -0.06136 -0.08965 0.19392 83 4YZ -0.20761 0.03070 -0.02901 0.28728 -0.10480 84 10 H 1S 0.06422 0.21026 -0.07467 -0.05484 -0.27881 85 2S 0.03952 -0.12937 -0.01714 -0.00637 -0.07746 86 11 H 1S 0.21137 -0.23755 0.09580 -0.07595 -0.00342 87 2S 0.02522 0.05143 0.00434 -0.05056 -0.07157 88 12 C 1S -0.02874 0.01045 -0.00137 0.03965 -0.00490 89 2S -0.20238 0.03206 -0.03688 0.26133 0.17711 90 2PX -0.04027 0.03762 -0.00666 0.06888 0.02004 91 2PY -0.01783 0.02678 -0.00371 -0.02151 0.08032 92 2PZ 0.05584 0.02811 -0.00753 -0.06293 -0.00304 93 3S 1.56458 -0.13262 0.10299 -2.23687 -0.71254 94 3PX 0.03482 0.09376 -0.07418 0.37508 0.17314 95 3PY 0.42490 -0.03962 -0.02149 -0.42902 0.10856 96 3PZ 0.23642 -0.12556 0.01328 -0.52995 0.13387 97 4XX -0.11334 0.39910 -0.11487 0.26659 -0.01941 98 4YY 0.04732 0.01878 -0.00721 -0.08582 0.17108 99 4ZZ 0.08163 -0.38831 0.13420 -0.18264 -0.23214 100 4XY -0.19819 -0.12556 0.07526 0.24148 -0.15646 101 4XZ 0.18555 0.08550 -0.06208 0.08923 -0.19392 102 4YZ -0.20779 -0.03076 0.02707 0.28766 -0.10441 103 13 H 1S -0.21142 -0.23757 0.09532 0.07676 0.00342 104 2S -0.02526 0.05157 0.00393 0.05062 0.07186 105 14 H 1S -0.06409 0.21043 -0.07510 0.05414 0.27846 106 2S -0.03950 -0.12929 -0.01713 0.00631 0.07742 107 15 C 1S 0.00001 -0.02077 0.00186 0.00001 0.00000 108 2S 0.00003 -0.16577 -0.25844 -0.00091 0.00003 109 2PX -0.00002 0.04639 -0.09842 -0.00036 -0.00001 110 2PY -0.01196 0.00000 -0.00001 0.00289 0.00332 111 2PZ 0.00000 0.00932 0.03889 0.00013 -0.00002 112 3S -0.00017 0.59085 0.04601 0.00011 -0.00008 113 3PX -0.00005 0.13823 0.11312 0.00042 0.00007 114 3PY 0.02062 0.00002 0.00009 -0.01963 -0.07510 115 3PZ 0.00012 -0.51398 -0.29836 -0.00096 0.00022 116 4XX -0.00007 0.09886 -0.16247 -0.00057 0.00009 117 4YY 0.00001 0.13444 0.16154 0.00058 -0.00004 118 4ZZ 0.00007 -0.25361 0.02331 0.00008 -0.00003 119 4XY -0.06881 -0.00002 0.00013 -0.02984 0.01252 120 4XZ -0.00002 -0.12338 -0.41545 -0.00144 0.00013 121 4YZ -0.30612 -0.00004 0.00065 -0.18069 0.26791 122 16 C 1S 0.01493 0.00355 0.01771 0.01607 0.00403 123 2S 0.27125 0.32002 0.13252 0.31356 -0.15408 124 2PX -0.02214 -0.03462 0.07151 -0.03309 0.05168 125 2PY -0.03740 0.14692 0.10719 -0.01039 -0.00859 126 2PZ 0.05496 0.06935 -0.01753 0.03498 -0.07483 127 3S -0.87015 -0.06867 -0.33208 -1.37973 0.27123 128 3PX 0.17256 0.29387 0.21219 0.07870 -0.39908 129 3PY -0.17973 -0.40678 -0.11422 -0.43372 0.34140 130 3PZ -0.28358 -0.23847 -0.05068 -0.47119 0.22018 131 4XX -0.07184 0.00538 -0.28088 -0.07958 0.09101 132 4YY -0.03113 -0.19689 -0.10317 -0.01311 -0.01270 133 4ZZ 0.09163 0.16729 0.42933 0.05329 -0.04921 134 4XY -0.17028 -0.08308 -0.13884 -0.15430 0.14726 135 4XZ 0.19331 0.05481 0.02411 -0.02638 -0.22282 136 4YZ -0.09583 0.03705 -0.00782 -0.13044 0.07112 137 17 C 1S -0.01493 0.00354 0.01783 -0.01594 -0.00403 138 2S -0.27152 0.31980 0.13483 -0.31264 0.15418 139 2PX 0.02215 -0.03460 0.07126 0.03361 -0.05158 140 2PY -0.03729 -0.14696 -0.10710 -0.01111 -0.00856 141 2PZ -0.05500 0.06930 -0.01729 -0.03514 0.07480 142 3S 0.87027 -0.06767 -0.34222 1.37730 -0.27148 143 3PX -0.17264 0.29382 0.21272 -0.07734 0.39881 144 3PY -0.18005 0.40655 0.11734 -0.43304 0.34128 145 3PZ 0.28378 -0.23811 -0.05411 0.47083 -0.22022 146 4XX 0.07174 0.00543 -0.28142 0.07761 -0.09091 147 4YY 0.03126 -0.19685 -0.10327 0.01245 0.01278 148 4ZZ -0.09163 0.16723 0.42969 -0.05036 0.04894 149 4XY -0.17025 0.08299 0.13994 -0.15337 0.14710 150 4XZ -0.19337 0.05485 0.02400 0.02652 0.22286 151 4YZ -0.09576 -0.03716 0.00870 -0.13038 0.07107 152 18 H 1S -0.00006 0.17704 -0.00045 -0.00002 0.00001 153 2S -0.00001 0.09344 0.15848 0.00053 -0.00009 154 19 H 1S 0.04530 -0.13394 -0.09977 0.01083 0.03298 155 2S -0.06043 -0.12923 0.02334 -0.07232 0.17653 156 20 H 1S -0.04524 -0.13395 -0.09968 -0.01150 -0.03290 157 2S 0.06053 -0.12917 0.02285 0.07254 -0.17651 158 21 H 1S 0.00004 -0.03541 0.21426 0.00076 -0.00003 159 2S 0.00003 -0.19373 -0.14036 -0.00045 0.00013 160 22 O 1S -0.01239 0.00446 -0.00621 -0.00405 0.01622 161 2S 0.03736 -0.00523 -0.18289 -0.11935 -0.13108 162 2PX 0.06423 0.03367 0.06781 -0.03155 -0.09278 163 2PY 0.05316 -0.03857 -0.05789 0.02363 -0.06828 164 2PZ -0.02209 -0.04165 -0.02268 -0.01176 0.02142 165 3S 0.28082 -0.04646 0.43561 0.47605 -0.11601 166 3PX 0.01122 0.09512 0.00052 0.18756 0.12803 167 3PY -0.01963 0.01267 0.15670 0.03150 0.01874 168 3PZ -0.11918 0.05788 -0.08958 -0.06475 0.08297 169 4XX 0.02297 -0.11789 -0.39514 0.04572 0.02107 170 4YY -0.06194 -0.00244 -0.03006 -0.08241 0.00982 171 4ZZ 0.02281 0.12573 0.36598 0.01495 -0.00345 172 4XY -0.08471 0.00363 -0.07798 -0.07111 0.08451 173 4XZ 0.15845 -0.00878 -0.30416 0.16219 -0.12816 174 4YZ -0.12163 0.04253 0.14736 -0.05220 0.12212 175 23 O 1S 0.01238 0.00446 -0.00624 0.00401 -0.01623 176 2S -0.03736 -0.00514 -0.18372 0.11807 0.13110 177 2PX -0.06422 0.03368 0.06759 0.03202 0.09278 178 2PY 0.05313 0.03857 0.05771 0.02404 -0.06827 179 2PZ 0.02213 -0.04164 -0.02277 0.01161 -0.02140 180 3S -0.28077 -0.04681 0.43905 -0.47302 0.11605 181 3PX -0.01132 0.09500 0.00188 -0.18756 -0.12801 182 3PY -0.01963 -0.01264 -0.15690 0.03038 0.01873 183 3PZ 0.11910 0.05795 -0.09005 0.06411 -0.08305 184 4XX -0.02307 -0.11792 -0.39481 -0.04841 -0.02078 185 4YY 0.06198 -0.00237 -0.03062 0.08221 -0.00987 186 4ZZ -0.02277 0.12571 0.36604 -0.01247 0.00317 187 4XY -0.08464 -0.00368 0.07851 -0.07055 0.08443 188 4XZ -0.15856 -0.00889 -0.30295 -0.16431 0.12829 189 4YZ -0.12164 -0.04260 -0.14707 -0.05318 0.12233 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01389 -0.00046 0.02120 0.02173 0.01322 2 2S -0.19123 -0.19487 0.13241 0.14287 0.00290 3 2PX 0.07005 -0.00135 0.01410 0.00983 -0.00459 4 2PY -0.14393 0.04808 -0.14066 -0.00513 -0.02417 5 2PZ 0.01721 0.09986 -0.10351 -0.01284 0.03383 6 3S 0.38417 0.42340 -0.31391 -0.75916 -0.57062 7 3PX 0.16637 -0.00426 -0.11290 -0.10205 -0.02947 8 3PY 0.08025 -0.10508 -0.32851 0.11480 0.19357 9 3PZ -0.14950 -0.45760 0.21089 0.39509 0.18530 10 4XX -0.03212 -0.06880 0.25872 0.15990 0.10660 11 4YY 0.23298 -0.08415 -0.17468 0.11141 0.09012 12 4ZZ -0.25330 0.11744 -0.06484 -0.27127 -0.18645 13 4XY -0.19126 0.00257 -0.39758 -0.04993 -0.07076 14 4XZ -0.35870 0.21529 -0.13250 0.15069 0.12158 15 4YZ 0.01980 0.24316 -0.27185 0.06908 0.05068 16 2 C 1S -0.01385 0.00046 -0.02121 0.02173 0.01321 17 2S -0.19056 0.19495 -0.13234 0.14289 0.00296 18 2PX 0.07012 0.00137 -0.01410 0.00981 -0.00459 19 2PY 0.14395 0.04807 -0.14074 0.00511 0.02414 20 2PZ 0.01746 -0.09988 0.10348 -0.01284 0.03382 21 3S 0.37775 -0.42328 0.31425 -0.75891 -0.57062 22 3PX 0.16627 0.00426 0.11289 -0.10186 -0.02942 23 3PY -0.07741 -0.10501 -0.32830 -0.11466 -0.19348 24 3PZ -0.14616 0.45760 -0.21100 0.39472 0.18523 25 4XX -0.03192 0.06878 -0.25879 0.15985 0.10656 26 4YY 0.23278 0.08409 0.17456 0.11144 0.09017 27 4ZZ -0.25365 -0.11738 0.06503 -0.27124 -0.18646 28 4XY 0.18995 0.00259 -0.39763 0.04980 0.07065 29 4XZ -0.35976 -0.21539 0.13242 0.15077 0.12157 30 4YZ -0.02048 0.24322 -0.27181 -0.06912 -0.05071 31 3 C 1S 0.00688 -0.00115 -0.04135 -0.04634 -0.04080 32 2S 0.03927 -0.08538 -0.23428 -0.11345 -0.13578 33 2PX -0.00232 -0.03656 0.17536 0.06182 0.05384 34 2PY -0.02353 -0.01554 0.00077 -0.06379 -0.04924 35 2PZ -0.04298 0.06770 -0.20423 -0.03160 -0.03705 36 3S -0.34311 0.97674 1.35242 1.44941 1.20306 37 3PX -0.18401 0.13995 0.40485 0.23119 0.07865 38 3PY 0.20072 -0.25268 -0.54505 -0.40170 -0.31083 39 3PZ -0.08038 -0.16988 -0.13641 0.04430 0.04111 40 4XX 0.38358 -0.01982 -0.22993 -0.20337 -0.10571 41 4YY -0.00968 0.27801 -0.03631 0.38120 0.18548 42 4ZZ -0.37494 -0.17804 0.21995 -0.19999 -0.10039 43 4XY 0.31124 -0.12084 -0.19698 -0.27613 -0.14384 44 4XZ -0.27672 -0.12371 -0.06743 -0.26002 -0.20473 45 4YZ -0.12009 0.24569 0.02866 -0.03956 -0.02792 46 4 C 1S 0.00693 0.00116 0.04138 -0.04632 -0.04080 47 2S 0.04095 0.08541 0.23426 -0.11371 -0.13590 48 2PX -0.00236 0.03654 -0.17541 0.06172 0.05381 49 2PY 0.02382 -0.01555 0.00071 0.06372 0.04922 50 2PZ -0.04326 -0.06767 0.20424 -0.03151 -0.03699 51 3S -0.34880 -0.97705 -1.35298 1.44941 1.20307 52 3PX -0.18393 -0.13998 -0.40495 0.23085 0.07845 53 3PY -0.20421 -0.25281 -0.54523 0.40180 0.31080 54 3PZ -0.07987 0.16983 0.13624 0.04479 0.04126 55 4XX 0.38318 0.01993 0.22992 -0.20323 -0.10565 56 4YY -0.00948 -0.27809 0.03614 0.38118 0.18546 57 4ZZ -0.37501 0.17802 -0.21976 -0.20000 -0.10040 58 4XY -0.31056 -0.12097 -0.19712 0.27585 0.14375 59 4XZ -0.27628 0.12370 0.06762 -0.25992 -0.20468 60 4YZ 0.11970 0.24565 0.02856 0.03963 0.02797 61 5 H 1S -0.00722 0.15584 -0.08274 0.16560 0.16411 62 2S 0.03412 -0.02837 -0.13020 -0.09798 -0.01904 63 6 H 1S -0.00771 -0.15592 0.08262 0.16564 0.16410 64 2S 0.03324 0.02835 0.13020 -0.09787 -0.01901 65 7 H 1S 0.03987 -0.18850 -0.01139 -0.30304 -0.18041 66 2S -0.08614 0.06079 0.08222 0.13064 0.07495 67 8 H 1S 0.03950 0.18855 0.01153 -0.30296 -0.18040 68 2S -0.08680 -0.06083 -0.08230 0.13064 0.07493 69 9 C 1S -0.00988 0.04395 0.06535 0.02768 0.01967 70 2S 0.11106 0.18039 0.40580 0.12468 0.14315 71 2PX -0.00155 0.00909 0.05072 0.04280 0.03775 72 2PY -0.06547 0.06959 0.10563 -0.02616 -0.04187 73 2PZ 0.01187 -0.04648 -0.02774 -0.07775 -0.05030 74 3S 0.08672 -1.42331 -2.42128 -0.74802 -0.59044 75 3PX -0.12411 0.47682 0.45721 0.37617 0.28635 76 3PY 0.04174 0.52455 0.55133 -0.08860 -0.04073 77 3PZ -0.02800 -0.39712 -0.84784 -0.25915 -0.22579 78 4XX 0.18755 0.02671 -0.01776 0.04509 0.05099 79 4YY -0.19270 -0.18654 -0.25468 0.11322 0.04783 80 4ZZ -0.04022 0.19246 0.30052 -0.14136 -0.10798 81 4XY 0.00198 -0.41660 0.17623 0.07149 0.07438 82 4XZ -0.02219 0.23398 0.40871 0.33670 0.26529 83 4YZ -0.13186 0.15113 -0.11104 -0.03601 -0.03387 84 10 H 1S -0.05938 -0.05064 -0.15295 0.04304 0.02698 85 2S -0.01979 -0.04191 -0.03881 0.00948 0.00222 86 11 H 1S -0.03992 0.10066 0.04594 -0.08671 -0.07783 87 2S 0.09429 -0.14570 0.05676 -0.04106 -0.01098 88 12 C 1S -0.00990 -0.04396 -0.06537 0.02762 0.01964 89 2S 0.11029 -0.18045 -0.40585 0.12444 0.14301 90 2PX -0.00166 -0.00913 -0.05076 0.04280 0.03777 91 2PY 0.06523 0.06958 0.10562 0.02627 0.04191 92 2PZ 0.01193 0.04647 0.02776 -0.07774 -0.05028 93 3S 0.09058 1.42346 2.42157 -0.74649 -0.58974 94 3PX -0.12496 -0.47706 -0.45751 0.37535 0.28600 95 3PY -0.04175 0.52455 0.55131 0.08906 0.04098 96 3PZ -0.02820 0.39709 0.84787 -0.25893 -0.22564 97 4XX 0.18737 -0.02663 0.01771 0.04447 0.05081 98 4YY -0.19314 0.18644 0.25464 0.11350 0.04792 99 4ZZ -0.03933 -0.19244 -0.30046 -0.14108 -0.10790 100 4XY -0.00161 -0.41659 0.17621 -0.07123 -0.07435 101 4XZ -0.02158 -0.23406 -0.40885 0.33638 0.26518 102 4YZ 0.13189 0.15109 -0.11121 0.03622 0.03388 103 13 H 1S -0.03996 -0.10054 -0.04586 -0.08631 -0.07775 104 2S 0.09407 0.14568 -0.05677 -0.04097 -0.01087 105 14 H 1S -0.06032 0.05056 0.15294 0.04276 0.02693 106 2S -0.02010 0.04196 0.03882 0.00954 0.00221 107 15 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 108 2S 0.01197 0.00003 0.00002 -0.07477 -0.05410 109 2PX 0.00223 0.00000 0.00001 -0.07595 0.00542 110 2PY -0.00001 -0.00346 -0.03747 -0.00001 -0.00001 111 2PZ -0.00924 0.00000 -0.00001 0.01255 0.00980 112 3S -0.01693 -0.00008 0.00001 -0.27366 0.26629 113 3PX 0.04738 -0.00003 -0.00002 0.04691 -0.01684 114 3PY 0.00012 0.00974 -0.00781 -0.00005 -0.00001 115 3PZ 0.09368 0.00004 0.00002 0.08558 -0.16240 116 4XX 0.06684 -0.00001 -0.00002 0.29373 -0.46643 117 4YY -0.00056 0.00001 0.00000 -0.02654 0.07567 118 4ZZ -0.05742 -0.00001 0.00002 -0.24227 0.40578 119 4XY -0.00003 -0.08091 -0.05165 -0.00013 -0.00001 120 4XZ 0.08196 0.00003 -0.00002 0.31878 -0.50183 121 4YZ -0.00043 -0.23662 -0.05640 -0.00011 -0.00006 122 16 C 1S 0.00091 0.00843 -0.00474 0.00024 0.01217 123 2S 0.03954 0.36727 0.19122 -0.20312 0.12954 124 2PX 0.01661 -0.01829 -0.02789 -0.02975 -0.03588 125 2PY -0.00412 -0.02383 -0.00947 -0.04394 0.06321 126 2PZ -0.00455 0.07999 0.06929 -0.02468 0.00172 127 3S -0.05923 -1.19227 -0.22176 0.17140 -0.29174 128 3PX -0.05201 0.19464 0.02663 0.07241 0.08992 129 3PY 0.00504 -0.59565 -0.14943 0.01896 -0.03990 130 3PZ -0.04725 -0.35984 -0.08306 0.10365 -0.26584 131 4XX 0.03388 -0.12220 -0.08443 -0.14943 0.21454 132 4YY 0.02148 -0.01837 0.00077 0.06687 -0.04095 133 4ZZ -0.07679 0.06565 0.03472 0.15161 -0.17605 134 4XY 0.03635 -0.06418 -0.01418 -0.02640 0.02742 135 4XZ 0.00153 0.09714 0.02491 -0.08347 0.13324 136 4YZ 0.02108 0.01507 0.01858 -0.00574 0.03218 137 17 C 1S 0.00092 -0.00843 0.00473 0.00021 0.01216 138 2S 0.03909 -0.36737 -0.19123 -0.20354 0.12924 139 2PX 0.01674 0.01829 0.02790 -0.02978 -0.03586 140 2PY 0.00414 -0.02379 -0.00945 0.04382 -0.06324 141 2PZ -0.00479 -0.08000 -0.06929 -0.02474 0.00165 142 3S -0.05877 1.19239 0.22176 0.17346 -0.29090 143 3PX -0.05319 -0.19466 -0.02668 0.07229 0.09001 144 3PY -0.00591 -0.59575 -0.14952 -0.01996 0.03964 145 3PZ -0.04676 0.35983 0.08307 0.10416 -0.26558 146 4XX 0.03418 0.12223 0.08446 -0.14938 0.21450 147 4YY 0.02144 0.01839 -0.00077 0.06701 -0.04092 148 4ZZ -0.07696 -0.06570 -0.03477 0.15148 -0.17599 149 4XY -0.03676 -0.06419 -0.01420 0.02654 -0.02744 150 4XZ 0.00078 -0.09715 -0.02492 -0.08345 0.13322 151 4YZ -0.02123 0.01509 0.01860 0.00593 -0.03211 152 18 H 1S 0.02414 0.00000 -0.00002 0.21040 -0.31985 153 2S -0.04653 -0.00001 -0.00001 -0.07609 0.17230 154 19 H 1S 0.00801 -0.04330 -0.02863 -0.08305 0.05799 155 2S -0.01595 -0.13929 -0.05029 0.04992 -0.09744 156 20 H 1S 0.00810 0.04335 0.02867 -0.08295 0.05797 157 2S -0.01544 0.13926 0.05030 0.05014 -0.09738 158 21 H 1S -0.02864 -0.00001 0.00001 -0.16030 0.26486 159 2S 0.06639 0.00002 -0.00001 0.15926 -0.19512 160 22 O 1S -0.00189 -0.00997 -0.00039 -0.00028 -0.00140 161 2S 0.00658 0.05962 0.09275 -0.04568 -0.07379 162 2PX 0.00146 0.06186 0.03362 0.03639 -0.04352 163 2PY -0.00522 0.02893 0.01157 -0.01817 0.00051 164 2PZ 0.00465 -0.01781 -0.01645 0.01279 -0.04429 165 3S 0.01031 0.20615 -0.11758 0.07807 0.24119 166 3PX 0.01054 -0.02375 -0.06050 -0.19557 0.30203 167 3PY 0.00905 0.02843 -0.04089 0.07134 0.04075 168 3PZ -0.01474 -0.07310 0.01736 -0.08157 0.13225 169 4XX 0.08088 0.01592 -0.01835 -0.08850 0.09035 170 4YY -0.00841 -0.03688 -0.02051 -0.00545 0.05414 171 4ZZ -0.08892 -0.00541 0.04703 0.09330 -0.14431 172 4XY 0.02145 -0.07593 -0.02412 -0.19274 0.25655 173 4XZ 0.04393 0.15706 0.10819 -0.00676 -0.00232 174 4YZ -0.06624 -0.12431 -0.02260 -0.22348 0.34950 175 23 O 1S -0.00184 0.00997 0.00039 -0.00028 -0.00140 176 2S 0.00610 -0.05962 -0.09272 -0.04566 -0.07384 177 2PX 0.00115 -0.06187 -0.03364 0.03636 -0.04354 178 2PY 0.00543 0.02892 0.01155 0.01814 -0.00049 179 2PZ 0.00471 0.01782 0.01647 0.01279 -0.04427 180 3S 0.01011 -0.20613 0.11751 0.07777 0.24119 181 3PX 0.01102 0.02372 0.06052 -0.19568 0.30198 182 3PY -0.00913 0.02842 -0.04084 -0.07123 -0.04081 183 3PZ -0.01447 0.07310 -0.01738 -0.08149 0.13221 184 4XX 0.08096 -0.01590 0.01838 -0.08862 0.09023 185 4YY -0.00841 0.03692 0.02052 -0.00544 0.05427 186 4ZZ -0.08892 0.00533 -0.04705 0.09342 -0.14433 187 4XY -0.02172 -0.07590 -0.02413 0.19270 -0.25658 188 4XZ 0.04355 -0.15707 -0.10819 -0.00692 -0.00249 189 4YZ 0.06583 -0.12429 -0.02263 0.22329 -0.34946 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55039 2.59077 1 1 C 1S 0.00591 0.01127 -0.03358 -0.00079 0.00613 2 2S 0.26026 0.07245 -0.50555 0.00704 -0.26925 3 2PX 0.02308 -0.02238 -0.01190 0.00402 0.01092 4 2PY -0.00803 -0.03007 0.09935 0.01651 0.04627 5 2PZ -0.08629 -0.00349 0.19662 0.02247 0.13514 6 3S -0.18413 -0.25009 -0.15537 -0.34822 -0.00063 7 3PX 0.04582 0.14527 -0.34433 -0.04148 -0.09647 8 3PY 0.07714 0.15910 0.42992 0.09076 0.02892 9 3PZ 0.23396 0.03387 0.35081 0.25925 0.00333 10 4XX 0.09192 0.09088 -0.25622 -0.02149 0.06743 11 4YY 0.00073 -0.04001 0.15245 0.02368 0.00974 12 4ZZ -0.15085 -0.04488 0.15487 -0.01754 0.00473 13 4XY 0.06423 -0.00812 -0.02016 -0.01089 0.00510 14 4XZ -0.02378 0.05541 -0.14279 -0.05769 0.03970 15 4YZ 0.08440 -0.01282 -0.04078 0.05360 -0.09437 16 2 C 1S -0.00593 -0.01127 0.03356 0.00078 0.00613 17 2S -0.26041 -0.07245 0.50539 -0.00703 -0.26919 18 2PX -0.02309 0.02238 0.01187 -0.00401 0.01092 19 2PY -0.00802 -0.03006 0.09941 0.01657 -0.04628 20 2PZ 0.08630 0.00347 -0.19663 -0.02253 0.13510 21 3S 0.18476 0.25019 0.15600 0.34831 -0.00030 22 3PX -0.04576 -0.14528 0.34450 0.04151 -0.09639 23 3PY 0.07723 0.15913 0.42990 0.09074 -0.02896 24 3PZ -0.23429 -0.03389 -0.35125 -0.25933 0.00318 25 4XX -0.09209 -0.09091 0.25607 0.02141 0.06740 26 4YY -0.00081 0.04001 -0.15249 -0.02365 0.00976 27 4ZZ 0.15110 0.04492 -0.15468 0.01758 0.00474 28 4XY 0.06415 -0.00813 -0.02020 -0.01089 -0.00517 29 4XZ 0.02371 -0.05542 0.14266 0.05769 0.03974 30 4YZ 0.08445 -0.01282 -0.04081 0.05352 0.09442 31 3 C 1S -0.02517 0.01467 0.05080 0.00063 -0.01786 32 2S -0.37465 0.05299 1.35994 0.30864 -0.07732 33 2PX 0.05366 0.00868 -0.04880 0.04028 0.01667 34 2PY 0.08971 0.03657 -0.26531 -0.08170 -0.01843 35 2PZ 0.00637 -0.03264 0.05694 -0.01847 0.04301 36 3S 0.92540 -0.29006 -3.36126 -0.33339 0.42531 37 3PX 0.05898 0.22961 -0.14476 0.10537 0.00025 38 3PY -0.57329 -0.21104 1.97285 0.27991 -0.26041 39 3PZ -0.38461 -0.01448 -0.07910 -0.27468 -0.01277 40 4XX -0.05115 -0.00695 -0.02780 -0.05666 -0.01806 41 4YY 0.01522 0.01970 -0.02887 0.02553 -0.16646 42 4ZZ 0.06305 -0.00065 -0.22476 -0.06598 0.19179 43 4XY -0.15013 -0.02468 -0.04525 -0.11437 0.04494 44 4XZ -0.03755 -0.03447 0.07101 -0.01853 -0.11931 45 4YZ -0.02557 0.00007 -0.02000 0.01540 -0.05946 46 4 C 1S 0.02522 -0.01466 -0.05076 -0.00062 -0.01787 47 2S 0.37487 -0.05294 -1.35980 -0.30855 -0.07758 48 2PX -0.05371 -0.00869 0.04878 -0.04028 0.01669 49 2PY 0.08966 0.03656 -0.26536 -0.08174 0.01839 50 2PZ -0.00635 0.03264 -0.05697 0.01841 0.04299 51 3S -0.92695 0.28970 3.35990 0.33281 0.42604 52 3PX -0.05924 -0.22963 0.14454 -0.10545 0.00030 53 3PY -0.57358 -0.21108 1.97235 0.27987 0.26080 54 3PZ 0.38473 0.01454 0.07923 0.27487 -0.01273 55 4XX 0.05132 0.00698 0.02786 0.05671 -0.01804 56 4YY -0.01557 -0.01973 0.02872 -0.02549 -0.16644 57 4ZZ -0.06287 0.00064 0.22484 0.06588 0.19179 58 4XY -0.15034 -0.02471 -0.04538 -0.11438 -0.04496 59 4XZ 0.03787 0.03453 -0.07080 0.01867 -0.11941 60 4YZ -0.02557 0.00007 -0.02004 0.01538 0.05946 61 5 H 1S 0.04745 0.08431 -0.14951 0.00692 -0.03567 62 2S -0.05824 0.05785 -0.00374 -0.04983 -0.00686 63 6 H 1S -0.04760 -0.08433 0.14945 -0.00690 -0.03568 64 2S 0.05831 -0.05786 0.00389 0.04985 -0.00682 65 7 H 1S -0.03244 0.07612 -0.07994 -0.04841 0.08551 66 2S 0.14736 0.08466 -0.41579 -0.09953 0.05669 67 8 H 1S 0.03277 -0.07607 0.08007 0.04844 0.08551 68 2S -0.14742 -0.08467 0.41566 0.09958 0.05676 69 9 C 1S 0.03941 0.01905 -0.05939 0.02279 0.01114 70 2S 0.22537 0.12036 -0.62878 0.30953 0.06235 71 2PX 0.03930 -0.02030 -0.08239 -0.08461 0.02795 72 2PY 0.04875 0.02433 0.01859 0.03706 -0.04632 73 2PZ -0.01620 -0.00561 0.04560 -0.00684 -0.02313 74 3S -1.61712 -0.64773 3.58805 -0.85208 -0.27434 75 3PX 0.67868 0.25529 -0.36151 0.79625 0.14050 76 3PY 0.41761 0.33018 -0.95371 0.26358 0.01689 77 3PZ -0.00558 -0.00448 0.90894 0.27125 -0.08384 78 4XX 0.49436 0.11703 0.24211 0.31480 -0.01618 79 4YY -0.14916 -0.08598 0.00044 -0.11117 -0.01313 80 4ZZ -0.33138 -0.01929 -0.14409 -0.26083 0.04185 81 4XY 0.18555 -0.02838 0.21200 0.05978 0.06267 82 4XZ 0.11213 0.01623 0.02104 0.13486 0.05707 83 4YZ 0.37736 0.05263 -0.18155 0.13085 -0.01922 84 10 H 1S 0.45615 0.09733 -0.08273 0.31381 0.00655 85 2S -0.06301 -0.04388 0.06271 0.05504 -0.01006 86 11 H 1S -0.33632 -0.05019 -0.39295 -0.27357 -0.02149 87 2S 0.01504 -0.07695 -0.07879 -0.18949 -0.00034 88 12 C 1S -0.03944 -0.01906 0.05937 -0.02280 0.01116 89 2S -0.22544 -0.12042 0.62865 -0.30955 0.06247 90 2PX -0.03938 0.02029 0.08234 0.08456 0.02798 91 2PY 0.04874 0.02432 0.01855 0.03704 0.04630 92 2PZ 0.01628 0.00563 -0.04554 0.00688 -0.02315 93 3S 1.61800 0.64797 -3.58733 0.85244 -0.27518 94 3PX -0.67905 -0.25542 0.36141 -0.79634 0.14051 95 3PY 0.41731 0.33010 -0.95381 0.26334 -0.01709 96 3PZ 0.00571 0.00444 -0.90858 -0.27133 -0.08404 97 4XX -0.49436 -0.11703 -0.24224 -0.31477 -0.01620 98 4YY 0.14916 0.08598 -0.00047 0.11122 -0.01321 99 4ZZ 0.33134 0.01930 0.14425 0.26074 0.04196 100 4XY 0.18545 -0.02841 0.21206 0.05972 -0.06266 101 4XZ -0.11265 -0.01633 -0.02134 -0.13507 0.05709 102 4YZ 0.37732 0.05262 -0.18150 0.13085 0.01921 103 13 H 1S 0.33634 0.05020 0.39305 0.27357 -0.02141 104 2S -0.01503 0.07696 0.07878 0.18947 -0.00027 105 14 H 1S -0.45615 -0.09735 0.08264 -0.31381 0.00652 106 2S 0.06295 0.04382 -0.06267 -0.05511 -0.01004 107 15 C 1S 0.00000 0.00000 -0.00001 0.00000 0.06993 108 2S 0.00003 -0.00001 0.00006 0.00000 -0.52143 109 2PX 0.00002 0.00000 0.00005 0.00002 -0.55435 110 2PY 0.03669 0.03961 -0.07815 0.03367 -0.00002 111 2PZ 0.00000 0.00000 -0.00002 0.00000 0.23178 112 3S 0.00006 0.00000 0.00015 0.00013 -2.02852 113 3PX -0.00003 0.00002 0.00002 0.00003 -0.79006 114 3PY 0.01459 0.01455 -0.18205 0.15532 -0.00001 115 3PZ -0.00002 0.00000 -0.00006 -0.00002 0.12652 116 4XX -0.00009 0.00004 -0.00001 -0.00002 -0.23344 117 4YY 0.00002 -0.00001 0.00003 0.00000 0.04858 118 4ZZ 0.00006 -0.00003 -0.00003 0.00001 0.36120 119 4XY -0.08028 0.03108 -0.23879 0.26931 -0.00003 120 4XZ -0.00008 0.00004 -0.00007 0.00000 0.43926 121 4YZ -0.14739 0.03221 -0.17268 0.22906 -0.00002 122 16 C 1S -0.00211 -0.01726 0.04820 -0.00496 0.03523 123 2S -0.31563 0.27766 0.86486 0.23727 0.02498 124 2PX 0.08219 -0.05406 -0.10798 0.02430 0.21282 125 2PY -0.04988 0.15667 -0.11602 0.15366 0.14402 126 2PZ -0.07613 0.03814 0.18669 -0.02765 -0.07883 127 3S 0.49812 0.67349 -3.60487 0.15537 -0.72524 128 3PX 0.00175 -0.79729 0.36899 -0.77049 0.38392 129 3PY -0.06819 0.67766 -1.45893 0.33662 -0.20849 130 3PZ 0.48471 0.09207 -1.56813 0.42290 -0.54800 131 4XX 0.04142 0.38381 -0.05018 -0.24750 -0.08916 132 4YY -0.08104 0.23532 -0.13765 0.23377 0.08976 133 4ZZ 0.10146 -0.66158 0.03978 -0.00362 0.04285 134 4XY 0.24096 -0.17475 -0.00362 -0.43037 0.04998 135 4XZ 0.05386 0.05150 -0.13015 -0.07101 0.38283 136 4YZ 0.27268 0.03687 0.05438 -0.38537 -0.02212 137 17 C 1S 0.00210 0.01725 -0.04821 0.00495 0.03523 138 2S 0.31568 -0.27770 -0.86467 -0.23731 0.02486 139 2PX -0.08219 0.05406 0.10801 -0.02435 0.21286 140 2PY -0.04992 0.15668 -0.11603 0.15368 -0.14398 141 2PZ 0.07615 -0.03814 -0.18668 0.02769 -0.07888 142 3S -0.49807 -0.67338 3.60492 -0.15515 -0.72515 143 3PX -0.00170 0.79732 -0.36906 0.77057 0.38398 144 3PY -0.06810 0.67770 -1.45903 0.33672 0.20856 145 3PZ -0.48484 -0.09197 1.56806 -0.42291 -0.54795 146 4XX -0.04129 -0.38385 0.05024 0.24754 -0.08910 147 4YY 0.08096 -0.23534 0.13755 -0.23372 0.08970 148 4ZZ -0.10156 0.66164 -0.03984 0.00351 0.04286 149 4XY 0.24095 -0.17474 -0.00361 -0.43039 -0.05009 150 4XZ -0.05377 -0.05151 0.13015 0.07096 0.38288 151 4YZ 0.27269 0.03675 0.05443 -0.38540 0.02215 152 18 H 1S -0.00006 0.00002 -0.00001 -0.00001 0.09865 153 2S 0.00003 -0.00001 0.00000 0.00000 0.16894 154 19 H 1S -0.06757 0.22015 -0.12515 0.21407 0.04133 155 2S 0.04535 0.13793 -0.45800 0.20324 -0.21082 156 20 H 1S 0.06763 -0.22021 0.12520 -0.21411 0.04133 157 2S -0.04546 -0.13789 0.45800 -0.20329 -0.21082 158 21 H 1S 0.00004 -0.00002 0.00001 0.00000 -0.05129 159 2S -0.00005 0.00001 -0.00004 -0.00002 0.09248 160 22 O 1S 0.00431 0.00645 -0.00306 -0.00866 -0.05992 161 2S -0.05246 0.12603 -0.01316 0.09594 -0.88791 162 2PX -0.00547 -0.01809 0.02180 0.00402 0.02163 163 2PY -0.04876 0.04545 0.02108 0.04004 -0.08839 164 2PZ 0.00584 -0.07363 -0.00270 -0.02448 -0.01892 165 3S -0.14252 -0.46302 0.69178 -0.28327 2.91861 166 3PX -0.07739 0.06024 0.31778 -0.14793 0.12648 167 3PY 0.11258 -0.20595 -0.01312 -0.04848 1.22953 168 3PZ -0.02302 0.34435 -0.10260 0.12665 -0.15616 169 4XX 0.08708 0.43086 0.12621 -0.24985 -0.20939 170 4YY 0.04334 -0.03492 -0.15336 0.01671 0.38890 171 4ZZ -0.11165 -0.32998 -0.01614 0.20998 -0.45722 172 4XY 0.01626 -0.01565 -0.06772 -0.04716 -0.07639 173 4XZ -0.03087 0.14812 0.32950 -0.17592 -0.29694 174 4YZ -0.16167 0.30283 -0.06311 0.16869 -0.11690 175 23 O 1S -0.00432 -0.00645 0.00307 0.00866 -0.05992 176 2S 0.05249 -0.12601 0.01329 -0.09586 -0.88797 177 2PX 0.00545 0.01810 -0.02182 -0.00401 0.02162 178 2PY -0.04878 0.04544 0.02107 0.04003 0.08841 179 2PZ -0.00585 0.07364 0.00269 0.02448 -0.01891 180 3S 0.14255 0.46295 -0.69220 0.28302 2.91873 181 3PX 0.07750 -0.06031 -0.31774 0.14794 0.12648 182 3PY 0.11259 -0.20590 -0.01298 -0.04838 -1.22958 183 3PZ 0.02307 -0.34439 0.10268 -0.12663 -0.15635 184 4XX -0.08701 -0.43088 -0.12616 0.24985 -0.20938 185 4YY -0.04329 0.03484 0.15332 -0.01672 0.38890 186 4ZZ 0.11151 0.33008 0.01617 -0.20994 -0.45724 187 4XY 0.01613 -0.01557 -0.06776 -0.04722 0.07640 188 4XZ 0.03089 -0.14812 -0.32947 0.17596 -0.29697 189 4YZ -0.16182 0.30285 -0.06314 0.16870 0.11706 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64874 2.67413 2.69191 2.70152 1 1 C 1S 0.03413 -0.09824 0.01673 -0.02486 -0.03177 2 2S 0.01172 -0.30061 0.03266 0.09103 0.02881 3 2PX -0.05892 0.02229 -0.02888 0.07518 0.00743 4 2PY 0.28026 0.22319 0.07160 -0.04760 0.26001 5 2PZ 0.31082 -0.14282 0.04399 -0.24034 0.02431 6 3S -0.97707 5.02809 -0.68548 1.02098 0.61846 7 3PX -0.11728 0.58150 -0.31118 0.10580 -0.14339 8 3PY 0.03693 1.51052 0.19747 -0.40689 0.46466 9 3PZ 0.54177 -1.79939 0.53064 -0.46994 0.13084 10 4XX 0.27188 -0.60346 0.01114 -0.11517 -0.16661 11 4YY -0.12334 0.52894 0.12840 -0.21166 0.48028 12 4ZZ -0.17626 0.09113 -0.07245 0.44481 -0.32388 13 4XY 0.06304 0.11790 0.26695 -0.07498 -0.30682 14 4XZ -0.01317 -0.27535 0.31275 -0.26538 -0.09524 15 4YZ -0.38469 -0.21210 -0.24045 0.16990 0.00807 16 2 C 1S 0.03415 0.09824 -0.01675 -0.02483 0.03177 17 2S 0.01175 0.30061 -0.03263 0.09099 -0.02882 18 2PX -0.05892 -0.02226 0.02894 0.07513 -0.00744 19 2PY -0.28019 0.22318 0.07154 0.04764 0.26006 20 2PZ 0.31080 0.14282 -0.04413 -0.24030 -0.02428 21 3S -0.97747 -5.02807 0.68634 1.02037 -0.61881 22 3PX -0.11734 -0.58141 0.31125 0.10551 0.14337 23 3PY -0.03680 1.51050 0.19792 0.40674 0.46448 24 3PZ 0.54190 1.79946 -0.53106 -0.46956 -0.13068 25 4XX 0.27194 0.60349 -0.01118 -0.11514 0.16659 26 4YY -0.12350 -0.52894 -0.12871 -0.21172 -0.48013 27 4ZZ -0.17614 -0.09115 0.07298 0.44493 0.32370 28 4XY -0.06325 0.11785 0.26702 0.07449 -0.30687 29 4XZ -0.01299 0.27532 -0.31306 -0.26492 0.09536 30 4YZ 0.38481 -0.21214 -0.24050 -0.16957 0.00800 31 3 C 1S -0.05412 -0.05194 0.02387 0.00078 0.03845 32 2S 0.04572 -0.62920 0.08553 -0.04808 0.13431 33 2PX -0.00930 -0.04058 0.03465 0.13804 -0.04856 34 2PY -0.15268 0.03796 0.05988 0.07917 0.04819 35 2PZ 0.18916 0.17892 -0.15348 -0.29811 0.10056 36 3S 1.38310 3.38508 -1.14347 -0.30693 -0.97087 37 3PX 0.05257 0.08687 -0.27420 0.47247 -0.25858 38 3PY -0.60154 -1.77722 0.46340 0.09673 0.30577 39 3PZ 0.30097 0.49039 -0.16082 -0.94182 0.14671 40 4XX -0.18397 -0.23224 0.17984 0.30616 -0.17231 41 4YY -0.40604 0.20140 -0.06975 -0.24828 0.04800 42 4ZZ 0.51754 0.11917 -0.19351 -0.12367 0.13598 43 4XY 0.06496 -0.01233 0.20356 -0.24692 0.02784 44 4XZ -0.49732 -0.14832 -0.13605 -0.23636 0.36065 45 4YZ -0.21678 -0.23652 0.02147 0.64359 -0.00376 46 4 C 1S -0.05413 0.05194 -0.02390 0.00079 -0.03843 47 2S 0.04553 0.62913 -0.08557 -0.04815 -0.13433 48 2PX -0.00928 0.04059 -0.03449 0.13814 0.04851 49 2PY 0.15264 0.03796 0.05984 -0.07922 0.04818 50 2PZ 0.18907 -0.17893 0.15318 -0.29835 -0.10048 51 3S 1.38329 -3.38494 1.14369 -0.30736 0.97070 52 3PX 0.05249 -0.08679 0.27479 0.47235 0.25837 53 3PY 0.60158 -1.77714 0.46350 -0.09684 0.30575 54 3PZ 0.30093 -0.49054 0.15985 -0.94204 -0.14621 55 4XX -0.18375 0.23224 -0.17958 0.30648 0.17229 56 4YY -0.40609 -0.20137 0.06922 -0.24830 -0.04775 57 4ZZ 0.51741 -0.11918 0.19365 -0.12405 -0.13614 58 4XY -0.06508 -0.01229 0.20384 0.24675 0.02778 59 4XZ -0.49758 0.14833 0.13554 -0.23671 -0.36037 60 4YZ 0.21671 -0.23656 0.02076 -0.64362 -0.00349 61 5 H 1S -0.10216 -0.23669 -0.04236 -0.12047 0.05016 62 2S -0.06378 0.54342 -0.05473 0.11277 -0.04472 63 6 H 1S -0.10219 0.23669 0.04217 -0.12058 -0.05007 64 2S -0.06380 -0.54343 0.05488 0.11278 0.04466 65 7 H 1S 0.21213 -0.07820 0.05467 0.12655 -0.00996 66 2S 0.01095 0.32954 -0.18036 -0.07048 -0.05793 67 8 H 1S 0.21215 0.07819 -0.05441 0.12661 0.00985 68 2S 0.01092 -0.32953 0.18026 -0.07061 0.05800 69 9 C 1S 0.02389 0.03327 0.04120 0.03993 -0.00897 70 2S -0.03237 0.11059 -0.09437 -0.08819 0.10484 71 2PX 0.09879 0.07555 -0.02216 0.13927 -0.11318 72 2PY -0.10500 0.03635 0.20035 -0.05927 0.08082 73 2PZ -0.10330 -0.06905 0.00106 -0.13512 0.07854 74 3S -0.42204 -1.90179 -0.33837 -0.74375 0.19253 75 3PX 0.21722 0.22257 -0.09205 0.26652 -0.00269 76 3PY 0.01073 0.55296 0.58789 -0.23425 0.51688 77 3PZ -0.14154 -0.36559 0.32571 -0.26559 0.41899 78 4XX -0.03600 -0.00311 0.40768 -0.05025 0.02418 79 4YY -0.03364 -0.12030 -0.64045 0.13783 -0.21819 80 4ZZ 0.14027 0.16689 0.38164 -0.00667 0.12913 81 4XY 0.17683 -0.07103 0.09555 0.16353 -0.20609 82 4XZ 0.16105 -0.00148 -0.01955 0.31303 -0.22977 83 4YZ -0.12549 0.05698 -0.16675 -0.19226 0.27288 84 10 H 1S -0.06001 0.00904 -0.10638 -0.05574 0.09906 85 2S 0.05515 0.06567 0.07645 -0.01122 -0.02805 86 11 H 1S -0.04859 0.11853 -0.13751 -0.01470 0.01269 87 2S -0.02628 0.00983 0.01620 0.00717 -0.16677 88 12 C 1S 0.02390 -0.03326 -0.04113 0.04000 0.00895 89 2S -0.03251 -0.11057 0.09422 -0.08827 -0.10482 90 2PX 0.09886 -0.07556 0.02235 0.13932 0.11310 91 2PY 0.10496 0.03635 0.20046 0.05908 0.08077 92 2PZ -0.10331 0.06903 -0.00129 -0.13515 -0.07844 93 3S -0.42210 1.90166 0.33727 -0.74478 -0.19203 94 3PX 0.21699 -0.22262 0.09239 0.26656 0.00247 95 3PY -0.01067 0.55297 0.58818 0.23363 0.51673 96 3PZ -0.14171 0.36548 -0.32616 -0.26549 -0.41889 97 4XX -0.03600 0.00315 -0.40780 -0.04986 -0.02416 98 4YY -0.03381 0.12031 0.64062 0.13714 0.21813 99 4ZZ 0.14052 -0.16693 -0.38154 -0.00616 -0.12914 100 4XY -0.17697 -0.07108 0.09511 -0.16376 -0.20602 101 4XZ 0.16106 0.00153 0.02002 0.31314 0.22957 102 4YZ 0.12564 0.05692 -0.16656 0.19262 0.27274 103 13 H 1S -0.04856 -0.11854 0.13747 -0.01483 -0.01267 104 2S -0.02614 -0.00984 -0.01619 0.00727 0.16677 105 14 H 1S -0.06019 -0.00901 0.10627 -0.05592 -0.09903 106 2S 0.05514 -0.06568 -0.07644 -0.01115 0.02802 107 15 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 108 2S 0.09362 -0.00002 0.00000 0.00621 -0.00002 109 2PX 0.13573 -0.00003 -0.00001 -0.00717 -0.00002 110 2PY 0.00000 0.20430 0.03169 -0.00006 -0.25237 111 2PZ -0.06342 0.00003 0.00001 0.00813 -0.00001 112 3S 0.55682 -0.00013 -0.00001 0.01196 -0.00004 113 3PX 0.27118 -0.00007 -0.00003 -0.04996 -0.00003 114 3PY 0.00000 0.27729 -0.03399 -0.00003 -0.31155 115 3PZ -0.05904 -0.00001 0.00000 -0.00059 -0.00002 116 4XX 0.13482 -0.00001 -0.00001 -0.04559 -0.00003 117 4YY -0.07097 0.00001 -0.00001 0.02727 0.00002 118 4ZZ -0.08713 0.00000 0.00001 -0.00995 0.00002 119 4XY 0.00001 0.24086 0.02570 -0.00007 -0.30100 120 4XZ -0.13233 0.00003 0.00002 0.02868 0.00000 121 4YZ 0.00001 -0.18608 0.04126 0.00001 0.17873 122 16 C 1S -0.00056 -0.02800 0.03238 -0.00368 0.03664 123 2S -0.09758 -0.06955 -0.02612 0.00391 0.13765 124 2PX -0.07303 0.06512 0.05218 -0.04978 -0.04108 125 2PY -0.01534 0.16754 -0.13825 -0.02809 -0.24574 126 2PZ -0.02382 -0.00981 -0.04917 0.04014 0.03655 127 3S 0.17645 0.88785 -1.13243 0.11583 -1.35667 128 3PX -0.05869 0.31583 0.02483 -0.06630 -0.21488 129 3PY 0.01170 0.39838 -0.47807 -0.00533 -0.74076 130 3PZ 0.14021 -0.01793 -0.06079 0.04146 -0.13403 131 4XX 0.00107 -0.15798 0.14296 0.01812 0.28340 132 4YY 0.00519 0.30331 -0.26163 -0.00716 -0.47772 133 4ZZ 0.04349 -0.14344 0.14218 0.01135 0.14483 134 4XY -0.04987 -0.00765 -0.01438 0.04385 -0.04209 135 4XZ -0.12473 0.13191 0.07354 -0.05768 -0.03475 136 4YZ 0.03504 0.07097 -0.13438 -0.03420 -0.16969 137 17 C 1S -0.00057 0.02801 -0.03238 -0.00365 -0.03664 138 2S -0.09777 0.06957 0.02610 0.00384 -0.13765 139 2PX -0.07303 -0.06512 -0.05222 -0.04969 0.04108 140 2PY 0.01536 0.16751 -0.13824 0.02819 -0.24573 141 2PZ -0.02383 0.00983 0.04917 0.04007 -0.03656 142 3S 0.17685 -0.88791 1.13252 0.11482 1.35671 143 3PX -0.05848 -0.31575 -0.02489 -0.06617 0.21493 144 3PY -0.01178 0.39845 -0.47806 0.00571 -0.74075 145 3PZ 0.14030 0.01785 0.06075 0.04143 0.13392 146 4XX 0.00111 0.15798 -0.14295 0.01821 -0.28340 147 4YY 0.00515 -0.30332 0.26165 -0.00736 0.47776 148 4ZZ 0.04352 0.14346 -0.14218 0.01149 -0.14487 149 4XY 0.04981 -0.00764 -0.01441 -0.04382 -0.04212 150 4XZ -0.12469 -0.13189 -0.07359 -0.05755 0.03477 151 4YZ -0.03509 0.07091 -0.13431 0.03432 -0.16959 152 18 H 1S -0.02426 0.00001 0.00000 0.00771 0.00001 153 2S -0.03189 0.00002 -0.00001 -0.01809 0.00000 154 19 H 1S -0.07153 -0.06441 0.11102 0.00682 0.13246 155 2S 0.09424 -0.03095 -0.02663 -0.02254 -0.14491 156 20 H 1S -0.07156 0.06440 -0.11102 0.00693 -0.13245 157 2S 0.09425 0.03086 0.02659 -0.02254 0.14488 158 21 H 1S -0.00398 0.00000 0.00000 0.00061 0.00000 159 2S 0.00094 -0.00001 -0.00001 -0.03055 -0.00001 160 22 O 1S 0.01343 -0.02872 0.00077 0.00859 0.01841 161 2S 0.22245 -0.12048 -0.13256 0.02285 0.17858 162 2PX -0.00283 0.04676 -0.03851 -0.01588 -0.03129 163 2PY 0.02112 0.02673 -0.01905 0.00301 -0.01288 164 2PZ -0.00243 0.00459 0.01575 0.00280 0.01092 165 3S -0.73472 0.60918 0.29407 -0.16327 -0.55999 166 3PX -0.03776 -0.14281 0.14031 -0.05260 0.18029 167 3PY -0.31306 0.21041 0.11300 -0.03595 -0.24496 168 3PZ 0.03279 -0.08067 -0.06895 0.06913 0.02532 169 4XX 0.07715 -0.03773 0.00157 -0.03444 0.04855 170 4YY -0.15848 0.09911 0.00947 0.07957 -0.15059 171 4ZZ 0.14240 -0.17446 -0.00746 -0.00101 0.11923 172 4XY 0.00326 -0.10303 0.03274 -0.04738 0.12656 173 4XZ 0.02789 -0.10521 -0.07222 0.08326 0.09631 174 4YZ 0.02023 -0.05598 0.00450 0.02040 0.04131 175 23 O 1S 0.01343 0.02872 -0.00077 0.00858 -0.01841 176 2S 0.22242 0.12036 0.13254 0.02262 -0.17862 177 2PX -0.00284 -0.04676 0.03849 -0.01592 0.03130 178 2PY -0.02111 0.02674 -0.01906 -0.00299 -0.01286 179 2PZ -0.00242 -0.00460 -0.01575 0.00281 -0.01092 180 3S -0.73468 -0.60879 -0.29415 -0.16269 0.56008 181 3PX -0.03777 0.14284 -0.14033 -0.05248 -0.18031 182 3PY 0.31303 0.21024 0.11301 0.03571 -0.24504 183 3PZ 0.03280 0.08073 0.06902 0.06902 -0.02535 184 4XX 0.07716 0.03771 -0.00157 -0.03446 -0.04861 185 4YY -0.15845 -0.09904 -0.00941 0.07963 0.15065 186 4ZZ 0.14238 0.17439 0.00745 -0.00108 -0.11923 187 4XY -0.00327 -0.10305 0.03277 0.04736 0.12656 188 4XZ 0.02788 0.10518 0.07228 0.08313 -0.09626 189 4YZ -0.02025 -0.05603 0.00448 -0.02037 0.04136 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76757 2.80345 2.88869 2.89676 1 1 C 1S -0.04009 -0.00684 -0.00407 -0.00282 -0.00578 2 2S -0.23151 -0.07715 -0.23612 0.02888 0.00803 3 2PX 0.01061 0.01545 0.00220 0.01023 -0.00754 4 2PY -0.10296 -0.04750 -0.00634 -0.06862 -0.00455 5 2PZ -0.13175 -0.04103 0.08860 -0.06097 -0.01932 6 3S 2.98558 0.29266 -0.54896 0.35854 0.15318 7 3PX 0.51822 0.01645 -0.20605 0.09568 0.01427 8 3PY 0.56399 -0.02828 0.05734 -0.11444 -0.07291 9 3PZ -1.49667 -0.16293 0.28925 -0.30989 -0.06311 10 4XX -0.19131 -0.03668 0.04928 -0.01634 -0.01638 11 4YY -0.14188 0.00677 -0.04345 -0.10198 -0.02369 12 4ZZ 0.31682 0.07787 0.04164 0.10146 0.03004 13 4XY 0.17767 -0.01884 -0.14246 0.00254 -0.00837 14 4XZ -0.08876 -0.00783 -0.02218 -0.02962 0.00269 15 4YZ -0.04740 0.05939 0.03041 0.04500 0.02825 16 2 C 1S 0.04009 -0.00681 0.00407 0.00283 -0.00577 17 2S 0.23158 -0.07698 0.23612 -0.02887 0.00804 18 2PX -0.01059 0.01544 -0.00220 -0.01023 -0.00755 19 2PY -0.10303 0.04746 -0.00631 -0.06862 0.00454 20 2PZ 0.13177 -0.04095 -0.08863 0.06097 -0.01930 21 3S -2.98571 0.29056 0.54906 -0.35856 0.15287 22 3PX -0.51818 0.01612 0.20608 -0.09568 0.01420 23 3PY 0.56401 0.02872 0.05734 -0.11445 0.07297 24 3PZ 1.49683 -0.16194 -0.28932 0.30991 -0.06294 25 4XX 0.19137 -0.03654 -0.04931 0.01635 -0.01636 26 4YY 0.14182 0.00682 0.04346 0.10198 -0.02367 27 4ZZ -0.31685 0.07768 -0.04162 -0.10146 0.03002 28 4XY 0.17766 0.01890 -0.14245 0.00254 0.00836 29 4XZ 0.08869 -0.00774 0.02215 0.02961 0.00272 30 4YZ -0.04732 -0.05940 0.03039 0.04501 -0.02825 31 3 C 1S -0.06142 -0.00202 0.03631 -0.00857 -0.00697 32 2S -0.71482 -0.02038 0.69340 -0.23853 -0.03860 33 2PX 0.09116 0.01409 -0.01622 -0.00756 0.00012 34 2PY -0.00834 0.02064 -0.09558 0.01193 0.01433 35 2PZ 0.07776 -0.05717 0.03393 0.06632 -0.02089 36 3S 3.71191 -0.05063 -1.82147 0.73267 0.16767 37 3PX 0.30038 0.05150 0.25777 -0.09329 0.08912 38 3PY -1.68670 0.05956 0.93185 -0.35442 -0.08114 39 3PZ 0.04726 -0.21167 -0.13364 0.13947 -0.23519 40 4XX -0.04678 0.05621 -0.13145 0.00856 0.02635 41 4YY 0.18330 -0.01407 -0.00447 0.03835 -0.02697 42 4ZZ 0.07071 -0.06619 -0.01640 0.06543 -0.01398 43 4XY -0.15332 -0.04122 -0.13477 0.04455 -0.03971 44 4XZ -0.37437 0.02748 0.04924 -0.01285 -0.01006 45 4YZ -0.12633 0.08844 0.02989 -0.09300 0.06203 46 4 C 1S 0.06142 -0.00198 -0.03631 0.00857 -0.00697 47 2S 0.71484 -0.01996 -0.69340 0.23853 -0.03850 48 2PX -0.09115 0.01404 0.01624 0.00756 0.00013 49 2PY -0.00833 -0.02065 -0.09559 0.01193 -0.01433 50 2PZ -0.07774 -0.05725 -0.03394 -0.06631 -0.02091 51 3S -3.71186 -0.05301 1.82129 -0.73267 0.16727 52 3PX -0.30040 0.05130 -0.25781 0.09330 0.08909 53 3PY -1.68657 -0.06063 0.93172 -0.35442 0.08092 54 3PZ -0.04730 -0.21170 0.13363 -0.13946 -0.23519 55 4XX 0.04675 0.05627 0.13147 -0.00857 0.02637 56 4YY -0.18338 -0.01419 0.00449 -0.03834 -0.02700 57 4ZZ -0.07060 -0.06627 0.01637 -0.06542 -0.01402 58 4XY -0.15336 0.04111 -0.13476 0.04455 0.03970 59 4XZ 0.37429 0.02769 -0.04921 0.01286 -0.01006 60 4YZ -0.12636 -0.08853 0.02987 -0.09299 -0.06206 61 5 H 1S -0.10430 0.00496 0.00491 -0.00118 -0.00085 62 2S 0.36884 0.02771 -0.07086 0.05303 0.00966 63 6 H 1S 0.10426 0.00502 -0.00491 0.00118 -0.00085 64 2S -0.36887 0.02748 0.07088 -0.05304 0.00962 65 7 H 1S -0.12086 -0.01528 -0.00923 -0.01746 0.00369 66 2S 0.40312 -0.00143 -0.13130 0.08976 0.03049 67 8 H 1S 0.12094 -0.01519 0.00921 0.01746 0.00369 68 2S -0.40312 -0.00169 0.13127 -0.08976 0.03042 69 9 C 1S 0.04108 0.00381 -0.02652 0.00787 0.00899 70 2S 0.30562 0.06490 -0.18184 0.03295 0.08224 71 2PX 0.09184 -0.00980 -0.04023 0.02267 -0.00198 72 2PY -0.10024 -0.00975 -0.03298 0.01453 -0.02570 73 2PZ -0.12909 -0.00325 0.02936 -0.00378 -0.01685 74 3S -2.30955 -0.15690 1.41849 -0.41499 -0.29726 75 3PX 0.86209 0.11231 -0.16074 -0.05292 0.17935 76 3PY 0.06839 -0.03086 -0.48412 0.12864 -0.02541 77 3PZ -0.59054 -0.04395 0.19852 -0.06230 -0.06547 78 4XX -0.10755 -0.00547 -0.06038 0.00158 -0.02326 79 4YY 0.28577 0.01140 0.13276 -0.03260 0.01678 80 4ZZ -0.18440 -0.03010 -0.05835 0.04679 -0.00443 81 4XY 0.05983 0.02089 -0.00156 -0.00806 0.02345 82 4XZ 0.23440 0.03209 0.01065 -0.03179 0.03962 83 4YZ -0.06915 -0.00252 -0.01765 0.01268 -0.00449 84 10 H 1S 0.15922 0.03408 -0.04614 -0.00623 0.03495 85 2S 0.02303 -0.04117 -0.01939 0.03654 -0.02682 86 11 H 1S 0.04771 -0.00819 -0.04930 0.04264 -0.00120 87 2S -0.04723 -0.02374 -0.06044 0.05315 -0.03997 88 12 C 1S -0.04107 0.00379 0.02652 -0.00787 0.00898 89 2S -0.30573 0.06469 0.18182 -0.03296 0.08220 90 2PX -0.09181 -0.00983 0.04023 -0.02267 -0.00199 91 2PY -0.10024 0.00968 -0.03299 0.01453 0.02569 92 2PZ 0.12907 -0.00318 -0.02935 0.00378 -0.01685 93 3S 2.30961 -0.15544 -1.41842 0.41502 -0.29695 94 3PX -0.86221 0.11166 0.16079 0.05287 0.17923 95 3PY 0.06831 0.03094 -0.48410 0.12865 0.02552 96 3PZ 0.59041 -0.04355 -0.19841 0.06230 -0.06534 97 4XX 0.10760 -0.00540 0.06036 -0.00158 -0.02325 98 4YY -0.28575 0.01120 -0.13276 0.03260 0.01676 99 4ZZ 0.18439 -0.02996 0.05838 -0.04679 -0.00443 100 4XY 0.05985 -0.02087 -0.00150 -0.00807 -0.02347 101 4XZ -0.23441 0.03196 -0.01067 0.03180 0.03963 102 4YZ -0.06909 0.00252 -0.01761 0.01266 0.00451 103 13 H 1S -0.04772 -0.00821 0.04933 -0.04264 -0.00122 104 2S 0.04726 -0.02365 0.06043 -0.05314 -0.03994 105 14 H 1S -0.15926 0.03395 0.04611 0.00623 0.03493 106 2S -0.02306 -0.04113 0.01942 -0.03653 -0.02677 107 15 C 1S -0.00001 0.02963 0.00000 0.00001 -0.07565 108 2S -0.00002 -0.04880 -0.00002 -0.00001 0.24775 109 2PX 0.00001 -0.10818 -0.00001 -0.00003 0.41027 110 2PY -0.32330 -0.00012 0.68819 0.28780 0.00002 111 2PZ -0.00002 0.03155 0.00005 0.00003 -0.13352 112 3S 0.00022 -0.80446 -0.00004 -0.00019 2.09086 113 3PX -0.00001 -0.01691 -0.00001 -0.00004 0.48085 114 3PY -0.36170 -0.00013 0.41794 0.31164 0.00002 115 3PZ -0.00004 -0.00428 0.00003 0.00003 -0.13867 116 4XX -0.00017 0.49024 -0.00001 0.00003 -0.14628 117 4YY 0.00022 -0.73192 0.00004 -0.00007 0.57308 118 4ZZ -0.00006 0.30944 -0.00002 0.00004 -0.45028 119 4XY -0.37874 -0.00014 0.64667 0.27624 0.00002 120 4XZ 0.00001 -0.07889 0.00005 0.00002 -0.03923 121 4YZ 0.21386 0.00000 -0.24199 0.02154 0.00008 122 16 C 1S 0.01737 0.02572 0.10054 -0.00376 0.02890 123 2S -0.00433 -0.06326 0.63340 -0.20434 -0.20212 124 2PX 0.02881 0.22952 0.24531 -0.13283 0.32593 125 2PY -0.27677 0.17630 -0.24856 -0.23394 0.09473 126 2PZ 0.02607 -0.18633 -0.01823 0.07565 -0.23185 127 3S -0.62607 -0.64830 -5.68961 0.65381 -0.96158 128 3PX -0.14735 0.23315 0.84051 -0.12322 0.41099 129 3PY -0.65988 0.15125 -2.19788 0.18112 0.30224 130 3PZ 0.16903 -0.24494 -1.97486 0.39390 -0.33840 131 4XX 0.38261 0.02206 0.14742 0.16409 -0.23943 132 4YY -0.60752 -0.04229 -0.44185 -0.44580 0.21198 133 4ZZ 0.10280 0.01679 0.14850 0.30435 -0.04862 134 4XY -0.04839 -0.21671 0.03093 -0.44358 -0.14572 135 4XZ 0.09797 0.22501 0.35905 -0.19050 0.38408 136 4YZ -0.21476 0.23306 -0.20339 0.54162 0.09554 137 17 C 1S -0.01738 0.02570 -0.10054 0.00375 0.02890 138 2S 0.00435 -0.06331 -0.63338 0.20438 -0.20211 139 2PX -0.02900 0.22949 -0.24531 0.13276 0.32594 140 2PY -0.27666 -0.17649 -0.24857 -0.23390 -0.09475 141 2PZ -0.02596 -0.18638 0.01821 -0.07563 -0.23189 142 3S 0.62650 -0.64753 5.68967 -0.65360 -0.96162 143 3PX 0.14728 0.23326 -0.84047 0.12312 0.41103 144 3PY -0.65971 -0.15182 -2.19805 0.18122 -0.30221 145 3PZ -0.16902 -0.24500 1.97469 -0.39381 -0.33850 146 4XX -0.38262 0.02181 -0.14744 -0.16403 -0.23946 147 4YY 0.60759 -0.04180 0.44187 0.44566 0.21211 148 4ZZ -0.10283 0.01663 -0.14852 -0.30426 -0.04872 149 4XY -0.04853 0.21660 0.03096 -0.44362 0.14557 150 4XZ -0.09811 0.22495 -0.35903 0.19035 0.38412 151 4YZ -0.21452 -0.23326 -0.20329 0.54173 -0.09540 152 18 H 1S 0.00003 -0.06418 0.00000 0.00000 0.01024 153 2S -0.00005 0.18124 0.00000 0.00002 -0.17268 154 19 H 1S 0.19037 -0.04257 0.15231 -0.32096 0.04701 155 2S -0.17952 0.04732 -0.67138 0.26519 0.01371 156 20 H 1S -0.19036 -0.04272 -0.15228 0.32093 0.04706 157 2S 0.17943 0.04749 0.67136 -0.26519 0.01368 158 21 H 1S 0.00003 -0.09588 0.00000 0.00000 -0.05687 159 2S -0.00007 0.19044 0.00000 0.00001 -0.12890 160 22 O 1S 0.01468 -0.04984 -0.04007 -0.02617 0.00109 161 2S 0.26072 -0.36217 -0.94377 0.06577 -0.02146 162 2PX -0.01768 -0.00627 -0.05331 0.03049 -0.04152 163 2PY -0.02374 0.07156 -0.04092 0.03661 0.04495 164 2PZ 0.01769 -0.00742 0.00701 -0.02099 0.02911 165 3S -0.82384 1.47207 3.20320 0.03516 0.05335 166 3PX 0.14447 0.21235 0.49518 -0.33387 1.16833 167 3PY -0.28280 0.22312 1.09316 -0.06632 -0.40317 168 3PZ -0.00186 -0.21684 -0.27005 0.14403 -0.74052 169 4XX 0.04761 0.43939 0.08280 -0.00745 0.12991 170 4YY -0.17844 -0.49114 0.28938 -0.16276 -0.29256 171 4ZZ 0.09567 -0.15915 -0.39873 -0.01203 0.23147 172 4XY 0.21371 -0.17143 -0.17585 -0.45720 0.72874 173 4XZ 0.04537 -0.50859 -0.22184 -0.15600 -0.27767 174 4YZ 0.02077 0.04612 0.02966 0.26815 -0.42502 175 23 O 1S -0.01465 -0.04985 0.04007 0.02617 0.00110 176 2S -0.26054 -0.36234 0.94374 -0.06573 -0.02148 177 2PX 0.01769 -0.00625 0.05331 -0.03048 -0.04153 178 2PY -0.02368 -0.07158 -0.04091 0.03661 -0.04495 179 2PZ -0.01769 -0.00745 -0.00702 0.02099 0.02911 180 3S 0.82304 1.47258 -3.20319 -0.03525 0.05336 181 3PX -0.14464 0.21221 -0.49519 0.33363 1.16837 182 3PY -0.28274 -0.22327 1.09306 -0.06634 0.40323 183 3PZ 0.00198 -0.21686 0.27023 -0.14387 -0.74050 184 4XX -0.04791 0.43937 -0.08283 0.00743 0.12988 185 4YY 0.17880 -0.49101 -0.28933 0.16274 -0.29259 186 4ZZ -0.09558 -0.15923 0.39873 0.01203 0.23158 187 4XY 0.21364 0.17165 -0.17588 -0.45707 -0.72878 188 4XZ -0.04500 -0.50859 0.22183 0.15602 -0.27773 189 4YZ 0.02084 -0.04616 0.02955 0.26809 0.42499 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01185 4.12432 1 1 C 1S 0.00194 0.03545 -0.04250 0.01060 -0.02459 2 2S -0.01621 -0.24355 -0.02641 -0.10549 0.30017 3 2PX -0.06398 -0.00055 0.00423 -0.01506 -0.03558 4 2PY 0.40656 -0.03706 0.05013 -0.00437 -0.02134 5 2PZ 0.24605 0.10812 -0.05050 0.02215 0.05305 6 3S -0.21721 -1.38539 1.17630 -0.05913 -0.98093 7 3PX -0.16124 -0.34368 0.13388 -0.01880 -0.10287 8 3PY 1.38267 -0.31123 0.32669 0.00336 -0.27403 9 3PZ 0.97340 0.63010 -0.45371 0.03589 0.48315 10 4XX -0.00476 0.24461 -0.22838 0.06160 -0.06927 11 4YY 0.64544 -0.23485 0.28345 0.04533 -0.22586 12 4ZZ -0.62295 0.15392 -0.09400 0.01963 -0.19250 13 4XY 0.13855 0.05694 -0.14538 -0.01291 0.00190 14 4XZ 0.18793 -0.05261 0.07171 0.02766 0.03250 15 4YZ -0.36670 -0.47014 0.54594 -0.00452 -0.02981 16 2 C 1S -0.00195 -0.03545 0.04250 0.01060 0.02386 17 2S 0.01620 0.24355 0.02640 -0.10544 -0.29513 18 2PX 0.06398 0.00053 -0.00423 -0.01506 0.03565 19 2PY 0.40657 -0.03705 0.05013 0.00437 -0.02156 20 2PZ -0.24604 -0.10814 0.05051 0.02215 -0.05310 21 3S 0.21733 1.38546 -1.17629 -0.05917 0.98263 22 3PX 0.16127 0.34367 -0.13384 -0.01876 0.10267 23 3PY 1.38274 -0.31121 0.32668 -0.00326 -0.27374 24 3PZ -0.97339 -0.63017 0.45371 0.03586 -0.48292 25 4XX 0.00475 -0.24461 0.22839 0.06159 0.06642 26 4YY -0.64544 0.23487 -0.28347 0.04530 0.22316 27 4ZZ 0.62294 -0.15394 0.09403 0.01962 0.18960 28 4XY 0.13851 0.05695 -0.14539 0.01290 0.00192 29 4XZ -0.18792 0.05259 -0.07171 0.02766 -0.03247 30 4YZ -0.36674 -0.47014 0.54593 0.00451 -0.02981 31 3 C 1S 0.00654 0.05214 -0.02010 0.02129 -0.00065 32 2S -0.09690 0.35703 0.32853 -0.35011 0.48979 33 2PX 0.12175 -0.00974 -0.02297 -0.00070 -0.00820 34 2PY 0.12837 0.00595 -0.09203 0.01532 -0.00362 35 2PZ -0.31020 -0.10856 0.17198 0.01097 -0.03396 36 3S -0.71212 -2.19387 0.31345 0.34428 -1.33233 37 3PX 0.58014 -0.09655 0.21532 0.02615 0.03083 38 3PY 0.20482 1.00322 -0.07224 -0.22749 0.79767 39 3PZ -1.32180 0.06934 0.12057 -0.14608 0.02954 40 4XX 0.20197 -0.04295 -0.10828 0.15654 -0.15565 41 4YY -0.06416 0.29907 -0.37344 0.12158 -0.12622 42 4ZZ -0.21659 -0.32920 0.32813 0.15167 -0.18049 43 4XY -0.24062 -0.02022 -0.00166 -0.00231 -0.00915 44 4XZ -0.06497 0.27469 -0.27251 -0.01694 0.08244 45 4YZ 0.56790 -0.01052 -0.00970 0.02035 0.01425 46 4 C 1S -0.00653 -0.05213 0.02010 0.02128 0.00022 47 2S 0.09692 -0.35705 -0.32856 -0.35015 -0.48706 48 2PX -0.12176 0.00975 0.02298 -0.00069 0.00830 49 2PY 0.12836 0.00595 -0.09202 -0.01532 -0.00342 50 2PZ 0.31021 0.10856 -0.17198 0.01096 0.03416 51 3S 0.71202 2.19380 -0.31340 0.34440 1.33311 52 3PX -0.58027 0.09656 -0.21531 0.02616 -0.03071 53 3PY 0.20473 1.00313 -0.07227 0.22754 0.79754 54 3PZ 1.32165 -0.06934 -0.12063 -0.14601 -0.02978 55 4XX -0.20197 0.04300 0.10822 0.15656 0.15412 56 4YY 0.06411 -0.29905 0.37345 0.12158 0.12449 57 4ZZ 0.21665 0.32915 -0.32808 0.15167 0.17922 58 4XY -0.24068 -0.02021 -0.00166 0.00231 -0.00900 59 4XZ 0.06493 -0.27472 0.27254 -0.01695 -0.08275 60 4YZ 0.56786 -0.01057 -0.00966 -0.02035 0.01425 61 5 H 1S 0.00507 -0.21478 0.21440 0.00762 0.02701 62 2S -0.02162 -0.06654 -0.00718 -0.00076 -0.14074 63 6 H 1S -0.00508 0.21477 -0.21440 0.00762 -0.02673 64 2S 0.02162 0.06656 0.00719 -0.00076 0.13999 65 7 H 1S 0.01990 -0.12498 0.16481 -0.01643 0.00063 66 2S -0.04839 -0.11958 -0.09070 0.10145 -0.20471 67 8 H 1S -0.01990 0.12497 -0.16483 -0.01643 -0.00040 68 2S 0.04838 0.11954 0.09067 0.10146 0.20427 69 9 C 1S 0.00079 -0.04247 0.01462 -0.00349 0.01367 70 2S -0.02984 -0.23153 -0.15361 0.15353 -0.52807 71 2PX 0.07580 -0.06199 0.06471 0.01318 0.00693 72 2PY -0.12477 0.03601 -0.03853 -0.02596 -0.00341 73 2PZ -0.08795 0.08293 -0.04310 -0.02070 0.05047 74 3S -0.15510 1.84665 -0.02731 -0.26548 1.18643 75 3PX 0.49731 -0.57171 -0.12099 0.15412 -0.62673 76 3PY -0.75719 -0.29864 -0.13932 -0.01250 -0.38952 77 3PZ -0.25186 0.29498 -0.04196 -0.08370 0.13364 78 4XX -0.18932 0.02240 -0.00562 -0.07036 0.16982 79 4YY 0.36486 0.03019 -0.00691 -0.03274 0.20702 80 4ZZ -0.18384 -0.05646 0.13579 -0.05664 0.18767 81 4XY 0.07606 -0.15435 0.18496 0.01805 -0.00119 82 4XZ 0.22096 -0.11093 0.06754 0.04177 -0.05872 83 4YZ -0.09475 0.12341 -0.17091 -0.00163 0.00198 84 10 H 1S 0.02204 -0.07026 -0.10049 0.03223 -0.12395 85 2S 0.02855 -0.04620 0.10963 -0.02982 0.03682 86 11 H 1S -0.01129 -0.01644 -0.00715 0.00451 -0.00938 87 2S -0.03330 0.02633 0.06463 -0.02362 0.18344 88 12 C 1S -0.00079 0.04246 -0.01462 -0.00350 -0.01442 89 2S 0.02983 0.23156 0.15364 0.15365 0.53275 90 2PX -0.07579 0.06199 -0.06473 0.01318 -0.00695 91 2PY -0.12478 0.03601 -0.03853 0.02595 -0.00330 92 2PZ 0.08794 -0.08292 0.04308 -0.02070 -0.05049 93 3S 0.15507 -1.84667 0.02726 -0.26557 -1.18433 94 3PX -0.49723 0.57180 0.12103 0.15411 0.62714 95 3PY -0.75720 -0.29857 -0.13930 0.01249 -0.38959 96 3PZ 0.25192 -0.29483 0.04201 -0.08369 -0.13363 97 4XX 0.18936 -0.02243 0.00561 -0.07041 -0.17282 98 4YY -0.36485 -0.03021 0.00693 -0.03280 -0.20960 99 4ZZ 0.18380 0.05649 -0.13580 -0.05669 -0.19062 100 4XY 0.07614 -0.15433 0.18497 -0.01805 -0.00114 101 4XZ -0.22096 0.11092 -0.06751 0.04178 0.05872 102 4YZ -0.09470 0.12341 -0.17092 0.00163 0.00195 103 13 H 1S 0.01129 0.01646 0.00715 0.00453 0.00969 104 2S 0.03330 -0.02636 -0.06465 -0.02360 -0.18432 105 14 H 1S -0.02203 0.07025 0.10051 0.03223 0.12424 106 2S -0.02852 0.04627 -0.10960 -0.02980 -0.03739 107 15 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00016 108 2S 0.00000 0.00001 0.00000 0.95557 -0.00068 109 2PX 0.00000 0.00000 0.00000 -0.16550 -0.00001 110 2PY 0.05140 -0.24430 -0.21414 0.00000 0.05154 111 2PZ 0.00000 -0.00002 -0.00001 0.08559 0.00001 112 3S -0.00001 -0.00005 -0.00001 -2.06868 -0.00143 113 3PX 0.00000 -0.00002 -0.00001 -0.78674 -0.00032 114 3PY 0.04749 -0.62912 -0.54778 0.00003 0.38789 115 3PZ 0.00001 -0.00004 -0.00004 0.18736 0.00033 116 4XX 0.00000 -0.00001 -0.00001 -0.59085 0.00050 117 4YY 0.00000 -0.00001 -0.00001 -0.37872 0.00057 118 4ZZ 0.00000 0.00002 0.00001 -0.54382 0.00057 119 4XY 0.03208 -0.31443 -0.27702 -0.00001 -0.11059 120 4XZ 0.00000 -0.00002 -0.00002 0.03177 0.00007 121 4YZ 0.00782 0.13881 0.12345 0.00001 0.00787 122 16 C 1S 0.00367 0.05433 0.03780 0.00127 -0.08551 123 2S 0.00776 0.11720 0.14648 0.15164 0.86102 124 2PX -0.01489 0.28905 0.27621 0.06704 0.15714 125 2PY -0.01928 0.18230 0.14679 0.04209 -0.10555 126 2PZ 0.00818 -0.16428 -0.12542 0.02322 -0.05914 127 3S -0.26708 -2.62475 -2.08931 -0.95657 -2.92167 128 3PX 0.17790 0.84818 0.76522 0.33919 1.42626 129 3PY -0.16192 -0.37608 -0.22297 0.07593 -0.59844 130 3PZ -0.15794 -1.38016 -1.23352 -0.43867 -1.69742 131 4XX 0.01334 -0.19932 -0.17157 0.01437 -0.47162 132 4YY -0.04305 0.19536 0.14086 -0.01772 -0.53047 133 4ZZ 0.02467 0.01162 -0.04004 0.01130 -0.40091 134 4XY -0.08451 -0.33238 -0.31363 0.07761 0.00809 135 4XZ -0.00131 0.36044 0.34534 0.05414 0.15233 136 4YZ 0.10922 0.27011 0.22163 -0.06954 -0.01168 137 17 C 1S -0.00367 -0.05434 -0.03780 0.00129 0.08472 138 2S -0.00776 -0.11715 -0.14645 0.15149 -0.85593 139 2PX 0.01489 -0.28905 -0.27622 0.06701 -0.15692 140 2PY -0.01928 0.18229 0.14677 -0.04211 -0.10585 141 2PZ -0.00818 0.16432 0.12545 0.02322 0.05901 142 3S 0.26703 2.62482 2.08936 -0.95601 2.92348 143 3PX -0.17789 -0.84822 -0.76523 0.33894 -1.42636 144 3PY -0.16197 -0.37622 -0.22307 -0.07606 -0.59850 145 3PZ 0.15791 1.38020 1.23354 -0.43841 1.69727 146 4XX -0.01334 0.19931 0.17156 0.01444 0.46839 147 4YY 0.04304 -0.19543 -0.14092 -0.01764 0.52764 148 4ZZ -0.02465 -0.01156 0.04009 0.01138 0.39779 149 4XY -0.08451 -0.33233 -0.31359 -0.07761 0.00821 150 4XZ 0.00130 -0.36050 -0.34540 0.05409 -0.15222 151 4YZ 0.10922 0.27011 0.22162 0.06952 -0.01166 152 18 H 1S 0.00000 0.00000 0.00000 0.24393 -0.00002 153 2S 0.00000 0.00000 0.00000 0.04120 0.00011 154 19 H 1S -0.08594 -0.13716 -0.10027 0.08417 0.01893 155 2S -0.01991 -0.20336 -0.21252 -0.07807 -0.50173 156 20 H 1S 0.08593 0.13717 0.10027 0.08415 -0.01857 157 2S 0.01992 0.20337 0.21250 -0.07795 0.50101 158 21 H 1S 0.00000 0.00000 0.00000 0.21767 0.00003 159 2S 0.00000 0.00000 0.00000 -0.05424 0.00020 160 22 O 1S -0.00818 0.00901 0.00163 -0.39389 -0.40277 161 2S -0.02821 -0.37934 -0.31926 -0.40226 -0.63410 162 2PX 0.02230 -0.01398 -0.00488 -0.04679 -0.04915 163 2PY -0.00406 0.02352 0.02236 -0.13947 -0.16611 164 2PZ -0.00995 -0.01890 -0.01592 0.04422 0.03962 165 3S 0.23020 1.26422 1.14206 4.81488 5.56317 166 3PX -0.00836 1.19525 1.04461 0.11565 0.85423 167 3PY 0.05890 0.01985 0.00981 0.97388 0.87187 168 3PZ -0.01642 -0.65573 -0.58354 -0.16607 -0.61639 169 4XX 0.00293 0.35197 0.29751 -1.26882 -1.15524 170 4YY -0.03988 -0.25958 -0.24328 -1.17542 -1.26439 171 4ZZ -0.00589 0.19255 0.14270 -1.33778 -1.38017 172 4XY -0.03955 0.36820 0.32381 -0.09146 0.14428 173 4XZ -0.03677 -0.33617 -0.30739 -0.08600 -0.24448 174 4YZ 0.02816 -0.19808 -0.16599 0.00701 -0.11724 175 23 O 1S 0.00818 -0.00901 -0.00163 -0.39382 0.40272 176 2S 0.02819 0.37936 0.31927 -0.40216 0.63389 177 2PX -0.02230 0.01398 0.00488 -0.04679 0.04935 178 2PY -0.00406 0.02352 0.02236 0.13944 -0.16608 179 2PZ 0.00996 0.01890 0.01592 0.04424 -0.03972 180 3S -0.23014 -1.26429 -1.14212 4.81395 -5.56204 181 3PX 0.00836 -1.19529 -1.04463 0.11551 -0.85424 182 3PY 0.05889 0.01976 0.00974 -0.97370 0.87128 183 3PZ 0.01641 0.65580 0.58358 -0.16610 0.61628 184 4XX -0.00292 -0.35197 -0.29751 -1.26861 1.15529 185 4YY 0.03987 0.25963 0.24332 -1.17521 1.26423 186 4ZZ 0.00589 -0.19261 -0.14276 -1.33753 1.38011 187 4XY -0.03955 0.36817 0.32377 0.09150 0.14404 188 4XZ 0.03676 0.33624 0.30745 -0.08595 0.24418 189 4YZ 0.02816 -0.19803 -0.16594 -0.00701 -0.11707 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19026 0.18105 -0.13468 0.18639 -0.20255 2 2S 1.30219 -0.98148 0.76665 -0.99217 1.24537 3 2PX 0.01597 0.02948 0.00633 -0.02436 0.02510 4 2PY 0.05781 -0.05010 0.03795 -0.02343 -0.15015 5 2PZ -0.00258 -0.11868 0.06640 -0.06851 0.03161 6 3S 0.42996 -0.86327 0.39940 -0.65951 0.31034 7 3PX -0.04795 -0.03734 -0.01642 0.04630 -0.23234 8 3PY -0.06422 0.04973 0.01278 -0.00358 0.07478 9 3PZ 0.06375 0.23147 -0.07157 0.11531 0.35730 10 4XX -0.74212 0.69634 -0.51564 0.70828 -0.78062 11 4YY -0.70143 0.61146 -0.47297 0.63267 -0.97494 12 4ZZ -0.76210 0.75274 -0.54279 0.71384 -0.76651 13 4XY -0.00399 -0.02520 -0.00236 0.01240 -0.02200 14 4XZ 0.01006 -0.01211 0.02128 -0.03392 -0.00279 15 4YZ -0.00251 0.04905 -0.01557 -0.00420 -0.01323 16 2 C 1S -0.19036 0.18103 -0.13467 0.18654 0.20245 17 2S 1.30344 -0.98130 0.76660 -0.99311 -1.24488 18 2PX 0.01583 0.02948 0.00634 -0.02438 -0.02510 19 2PY -0.05772 0.05012 -0.03796 0.02332 -0.15015 20 2PZ -0.00236 -0.11867 0.06638 -0.06854 -0.03159 21 3S 0.42574 -0.86348 0.39955 -0.66016 -0.31010 22 3PX -0.04841 -0.03739 -0.01643 0.04639 0.23230 23 3PY 0.06544 -0.04969 -0.01282 0.00374 0.07477 24 3PZ 0.06584 0.23165 -0.07162 0.11526 -0.35734 25 4XX -0.74240 0.69626 -0.51562 0.70888 0.78026 26 4YY -0.70238 0.61133 -0.47293 0.63341 0.97463 27 4ZZ -0.76290 0.75262 -0.54276 0.71443 0.76617 28 4XY 0.00399 0.02520 0.00237 -0.01241 -0.02198 29 4XZ 0.01019 -0.01209 0.02128 -0.03392 0.00280 30 4YZ 0.00264 -0.04905 0.01556 0.00418 -0.01325 31 3 C 1S -0.10300 -0.11084 0.00691 0.03339 0.19969 32 2S 0.63146 0.56292 -0.06311 -0.05374 -0.75235 33 2PX 0.02046 0.05659 0.00892 0.00105 -0.02358 34 2PY -0.04703 0.03488 -0.02492 0.01995 -0.05242 35 2PZ 0.05379 -0.12198 0.04170 -0.05467 -0.08300 36 3S 0.21812 0.58964 -0.18212 -0.07795 -1.41516 37 3PX 0.02612 -0.18217 -0.07260 0.08901 -0.07504 38 3PY -0.01438 -0.05883 -0.00183 0.01339 0.65989 39 3PZ -0.05909 0.21458 0.05950 0.09836 -0.04531 40 4XX -0.35777 -0.33484 0.04019 0.04449 0.69423 41 4YY -0.40577 -0.44939 0.03329 0.12006 0.64318 42 4ZZ -0.28560 -0.45923 0.10194 0.00878 0.55261 43 4XY -0.03070 -0.04266 0.02454 -0.02966 0.02059 44 4XZ -0.07323 -0.01763 -0.01907 -0.00583 0.10663 45 4YZ -0.00651 0.11336 -0.04781 0.03085 0.03355 46 4 C 1S -0.10300 -0.11084 0.00691 0.03327 -0.19976 47 2S 0.63354 0.56303 -0.06320 -0.05319 0.75264 48 2PX 0.02042 0.05660 0.00892 0.00104 0.02357 49 2PY 0.04704 -0.03488 0.02492 -0.01997 -0.05243 50 2PZ 0.05365 -0.12200 0.04171 -0.05460 0.08302 51 3S 0.21247 0.58930 -0.18195 -0.07740 1.41546 52 3PX 0.02627 -0.18217 -0.07259 0.08902 0.07499 53 3PY 0.01099 0.05864 0.00196 -0.01322 0.65994 54 3PZ -0.05894 0.21453 0.05949 0.09839 0.04531 55 4XX -0.35842 -0.33487 0.04023 0.04405 -0.69441 56 4YY -0.40630 -0.44941 0.03331 0.11967 -0.64342 57 4ZZ -0.28638 -0.45930 0.10198 0.00843 -0.55281 58 4XY 0.03075 0.04268 -0.02453 0.02965 0.02057 59 4XZ -0.07289 -0.01760 -0.01909 -0.00586 -0.10661 60 4YZ 0.00645 -0.11337 0.04780 -0.03079 0.03356 61 5 H 1S 0.07588 -0.05786 0.06029 -0.08988 0.04493 62 2S -0.19350 0.08325 -0.09693 0.16674 -0.26640 63 6 H 1S 0.07599 -0.05785 0.06028 -0.08992 -0.04487 64 2S -0.19412 0.08318 -0.09692 0.16688 0.26632 65 7 H 1S 0.05964 0.04749 0.00785 -0.02036 -0.08242 66 2S -0.08655 -0.12400 0.01696 0.03337 -0.05231 67 8 H 1S 0.05964 0.04750 0.00785 -0.02032 0.08245 68 2S -0.08742 -0.12405 0.01700 0.03335 0.05227 69 9 C 1S -0.16668 -0.27397 -0.01258 0.03686 0.14552 70 2S 1.05972 1.43494 0.08054 -0.21205 -0.92156 71 2PX -0.00380 0.02895 0.00403 -0.03260 -0.03210 72 2PY -0.02773 -0.00366 -0.00605 0.00003 -0.04599 73 2PZ -0.00022 -0.01929 0.01524 -0.02700 0.00132 74 3S 0.44916 1.16023 0.14629 -0.11268 -0.17941 75 3PX 0.08804 -0.06493 -0.03723 0.07537 -0.10583 76 3PY 0.03909 0.08215 0.05329 -0.01178 -0.05406 77 3PZ -0.04865 0.02890 -0.03540 0.11947 0.31030 78 4XX -0.67088 -1.04078 -0.04515 0.13874 0.58030 79 4YY -0.57924 -0.90593 -0.04674 0.13136 0.66264 80 4ZZ -0.66545 -1.02845 -0.05429 0.14431 0.54400 81 4XY -0.00558 -0.02546 -0.00111 0.01230 0.02343 82 4XZ -0.00013 -0.03210 0.01159 -0.01205 0.02701 83 4YZ 0.00893 0.00800 0.00244 -0.00569 -0.03007 84 10 H 1S 0.06666 0.07179 -0.00421 0.00008 -0.02483 85 2S -0.15161 -0.27593 -0.06137 0.13373 0.20279 86 11 H 1S 0.06815 0.08771 -0.00117 -0.02110 -0.08579 87 2S -0.19262 -0.25765 0.00882 -0.04888 0.15907 88 12 C 1S -0.16662 -0.27397 -0.01260 0.03687 -0.14552 89 2S 1.05743 1.43484 0.08077 -0.21215 0.92156 90 2PX -0.00377 0.02894 0.00403 -0.03259 0.03210 91 2PY 0.02774 0.00366 0.00605 -0.00004 -0.04600 92 2PZ 0.00000 -0.01928 0.01523 -0.02699 -0.00130 93 3S 0.45421 1.16045 0.14613 -0.11274 0.17935 94 3PX 0.08534 -0.06496 -0.03714 0.07524 0.10587 95 3PY -0.03740 -0.08209 -0.05340 0.01187 -0.05406 96 3PZ -0.04813 0.02900 -0.03548 0.11940 -0.31032 97 4XX -0.67013 -1.04073 -0.04527 0.13878 -0.58030 98 4YY -0.57833 -0.90589 -0.04687 0.13139 -0.66264 99 4ZZ -0.66464 -1.02843 -0.05440 0.14436 -0.54400 100 4XY 0.00557 0.02543 0.00111 -0.01229 0.02347 101 4XZ -0.00038 -0.03212 0.01160 -0.01209 -0.02703 102 4YZ -0.00895 -0.00802 -0.00244 0.00568 -0.03006 103 13 H 1S 0.06812 0.08768 -0.00114 -0.02107 0.08581 104 2S -0.19182 -0.25765 0.00877 -0.04883 -0.15906 105 14 H 1S 0.06612 0.07179 -0.00419 0.00005 0.02483 106 2S -0.15147 -0.27590 -0.06142 0.13374 -0.20281 107 15 C 1S 0.06786 -0.06138 -0.42862 -0.17070 0.00005 108 2S -0.26749 0.31234 2.39259 1.13140 -0.00033 109 2PX -0.01373 -0.00849 -0.14973 -0.07004 0.00002 110 2PY -0.00011 0.00000 0.00000 0.00000 -0.00601 111 2PZ 0.00851 -0.01773 0.07126 0.00905 0.00000 112 3S -0.74309 0.52694 2.26345 0.82185 -0.00028 113 3PX -0.18674 0.12176 0.01981 -0.02611 -0.00001 114 3PY -0.00081 -0.00004 0.00003 -0.00008 -0.17735 115 3PZ 0.13632 0.02832 -0.14156 0.17694 -0.00007 116 4XX 0.20195 -0.22607 -1.67873 -0.75750 0.00022 117 4YY 0.24020 -0.23776 -1.86088 -0.78517 0.00023 118 4ZZ 0.23530 -0.22892 -1.60922 -0.67916 0.00020 119 4XY 0.00023 0.00001 -0.00001 0.00001 0.03134 120 4XZ 0.03820 -0.01921 0.03401 0.05071 -0.00001 121 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.01150 122 16 C 1S -0.18288 0.10057 0.09058 -0.27586 -0.12012 123 2S 1.20619 -0.54853 -0.32795 1.45178 0.95829 124 2PX 0.05540 -0.00614 -0.00601 0.02186 0.01402 125 2PY 0.07581 -0.05435 0.01796 0.04590 -0.08732 126 2PZ -0.02613 -0.00176 0.03049 -0.09477 -0.02031 127 3S 0.36010 -0.35432 -0.20597 1.13169 0.45469 128 3PX 0.00509 -0.20486 0.06664 0.03526 -0.26318 129 3PY -0.02632 0.09969 -0.20193 -0.04243 -0.02995 130 3PZ -0.07526 0.15671 -0.12828 0.19990 -0.05434 131 4XX -0.75655 0.37134 0.27083 -1.08552 -0.58634 132 4YY -0.66391 0.34402 0.26057 -0.94523 -0.65214 133 4ZZ -0.73825 0.40173 0.32022 -1.06048 -0.53397 134 4XY -0.02146 0.03175 0.01096 -0.03349 -0.03561 135 4XZ 0.03261 -0.05196 0.02880 0.05812 0.01301 136 4YZ -0.00117 -0.01905 0.02273 -0.00513 0.00503 137 17 C 1S -0.18322 0.10057 0.09059 -0.27579 0.12028 138 2S 1.20968 -0.54844 -0.32803 1.45123 -0.95910 139 2PX 0.05605 -0.00612 -0.00602 0.02186 -0.01403 140 2PY -0.07538 0.05436 -0.01797 -0.04594 -0.08730 141 2PZ -0.02637 -0.00177 0.03050 -0.09478 0.02036 142 3S 0.34783 -0.35501 -0.20570 1.13128 -0.45538 143 3PX 0.01111 -0.20452 0.06650 0.03548 0.26318 144 3PY 0.02882 -0.09960 0.20188 0.04238 -0.02998 145 3PZ -0.08245 0.15636 -0.12810 0.19990 0.05419 146 4XX -0.75847 0.37128 0.27088 -1.08519 0.58697 147 4YY -0.66604 0.34399 0.26063 -0.94486 0.65267 148 4ZZ -0.73987 0.40171 0.32026 -1.06018 0.53457 149 4XY 0.02143 -0.03175 -0.01097 0.03346 -0.03563 150 4XZ 0.03324 -0.05194 0.02879 0.05812 -0.01304 151 4YZ 0.00122 0.01904 -0.02274 0.00515 0.00504 152 18 H 1S 0.00293 -0.00864 0.09799 0.01490 0.00000 153 2S 0.05663 -0.11187 -0.43833 -0.26354 0.00008 154 19 H 1S 0.08548 -0.01537 -0.08031 0.09934 0.05364 155 2S -0.17783 0.25296 -0.01531 -0.23748 -0.12468 156 20 H 1S 0.08554 -0.01538 -0.08031 0.09932 -0.05368 157 2S -0.17994 0.25288 -0.01525 -0.23739 0.12479 158 21 H 1S 0.02022 0.01060 0.05892 0.05652 -0.00001 159 2S 0.08296 -0.03975 -0.53081 -0.14941 0.00004 160 22 O 1S -0.02984 0.02761 0.08772 0.05968 0.09831 161 2S -0.07584 0.07153 -0.03067 0.03480 0.08387 162 2PX 0.04514 -0.03053 -0.04021 0.03319 0.03980 163 2PY -0.01064 0.00974 0.06794 0.05895 0.05575 164 2PZ -0.01372 0.00787 0.01264 -0.02925 -0.01994 165 3S 0.51179 -0.50832 -0.92886 -0.87304 -1.11620 166 3PX 0.01265 -0.04619 -0.04693 -0.07126 -0.00072 167 3PY 0.16833 -0.13674 0.07223 -0.02226 -0.12708 168 3PZ -0.07366 0.05813 0.05940 -0.04045 0.01701 169 4XX -0.04336 0.05041 0.32255 0.29646 0.36362 170 4YY -0.09246 0.09553 0.51929 0.26088 0.33351 171 4ZZ -0.06627 0.06980 0.22711 0.23763 0.36650 172 4XY 0.04576 -0.04979 -0.18209 -0.03608 0.02553 173 4XZ -0.08171 0.05308 -0.02575 -0.12288 -0.04390 174 4YZ -0.04614 0.03490 0.07193 -0.03689 -0.02138 175 23 O 1S -0.03152 0.02753 0.08776 0.05959 -0.09836 176 2S -0.07850 0.07139 -0.03060 0.03471 -0.08392 177 2PX 0.04494 -0.03055 -0.04020 0.03315 -0.03982 178 2PY 0.01134 -0.00971 -0.06795 -0.05890 0.05578 179 2PZ -0.01355 0.00788 0.01263 -0.02924 0.01997 180 3S 0.53509 -0.50712 -0.92939 -0.87198 1.11689 181 3PX 0.01623 -0.04600 -0.04701 -0.07120 0.00078 182 3PY -0.17196 0.13655 -0.07215 0.02213 -0.12712 183 3PZ -0.07627 0.05801 0.05944 -0.04050 -0.01701 184 4XX -0.04818 0.05017 0.32266 0.29614 -0.36382 185 4YY -0.09775 0.09527 0.51942 0.26056 -0.33369 186 4ZZ -0.07201 0.06951 0.22722 0.23731 -0.36669 187 4XY -0.04635 0.04975 0.18211 0.03611 0.02550 188 4XZ -0.08274 0.05304 -0.02571 -0.12287 0.04397 189 4YZ 0.04662 -0.03487 -0.07190 0.03689 -0.02140 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01481 -0.22773 -0.18752 -0.02363 2 2S -0.07477 1.10178 0.87609 0.19527 3 2PX 0.03170 -0.02201 -0.00767 -0.03082 4 2PY -0.08348 -0.08455 -0.07766 0.04057 5 2PZ -0.11331 0.12293 0.10412 0.02169 6 3S -0.55744 2.39787 1.65074 2.53662 7 3PX -0.04401 0.12173 0.00210 0.46807 8 3PY 0.08337 0.40542 0.52391 0.14019 9 3PZ 0.18044 -0.68163 -0.22427 -1.21910 10 4XX 0.06736 -0.82488 -0.66258 -0.08833 11 4YY 0.09242 -1.03231 -0.86147 -0.19232 12 4ZZ 0.16982 -0.87011 -0.71323 -0.20341 13 4XY -0.02653 0.03946 -0.02522 0.04575 14 4XZ -0.03535 0.02943 0.03318 0.02865 15 4YZ 0.13440 -0.09299 -0.08396 -0.13414 16 2 C 1S 0.01476 0.22768 0.18754 0.02365 17 2S -0.07447 -1.10158 -0.87614 -0.19534 18 2PX 0.03169 0.02200 0.00766 0.03083 19 2PY 0.08352 -0.08454 -0.07766 0.04055 20 2PZ -0.11329 -0.12291 -0.10414 -0.02171 21 3S -0.55713 -2.39765 -1.65088 -2.53673 22 3PX -0.04400 -0.12167 -0.00209 -0.46806 23 3PY -0.08342 0.40537 0.52391 0.14021 24 3PZ 0.18040 0.68155 0.22436 1.21922 25 4XX 0.06716 0.82471 0.66264 0.08842 26 4YY 0.09218 1.03216 0.86152 0.19239 27 4ZZ 0.16961 0.86994 0.71328 0.20348 28 4XY 0.02652 0.03948 -0.02521 0.04574 29 4XZ -0.03533 -0.02943 -0.03319 -0.02864 30 4YZ -0.13440 -0.09300 -0.08396 -0.13414 31 3 C 1S -0.32495 -0.08611 -0.02301 -0.39277 32 2S 1.72559 0.30521 0.55054 0.87380 33 2PX 0.00028 0.02470 0.00170 0.04533 34 2PY 0.10204 0.06428 0.03232 0.21923 35 2PZ -0.01356 -0.08249 -0.04367 -0.00577 36 3S 2.16772 0.90257 0.12154 5.51927 37 3PX -0.01950 -0.15429 0.31104 -0.05238 38 3PY -0.23905 -0.30462 -0.00223 -2.02331 39 3PZ -0.10250 0.27106 -0.03781 0.03698 40 4XX -1.23480 -0.21727 -0.24288 -1.19477 41 4YY -1.24401 -0.31273 -0.19381 -1.21158 42 4ZZ -1.34425 -0.40330 -0.32826 -1.30170 43 4XY 0.03540 -0.04847 -0.05221 0.04596 44 4XZ 0.10946 -0.03196 0.03954 0.05686 45 4YZ 0.01718 0.10897 0.02983 0.00119 46 4 C 1S -0.32493 0.08607 0.02299 0.39277 47 2S 1.72554 -0.30507 -0.55043 -0.87381 48 2PX 0.00028 -0.02470 -0.00169 -0.04534 49 2PY -0.10204 0.06428 0.03231 0.21923 50 2PZ -0.01359 0.08250 0.04367 0.00578 51 3S 2.16766 -0.90240 -0.12141 -5.51908 52 3PX -0.01951 0.15425 -0.31105 0.05241 53 3PY 0.23902 -0.30468 -0.00218 -2.02321 54 3PZ -0.10246 -0.27116 0.03782 -0.03709 55 4XX -1.23474 0.21715 0.24281 1.19478 56 4YY -1.24396 0.31257 0.19374 1.21158 57 4ZZ -1.34422 0.40320 0.32816 1.30167 58 4XY -0.03541 -0.04848 -0.05220 0.04595 59 4XZ 0.10947 0.03196 -0.03955 -0.05686 60 4YZ -0.01719 0.10896 0.02981 0.00118 61 5 H 1S 0.02602 0.05786 0.05290 0.00953 62 2S 0.00586 -0.03002 -0.10347 0.20091 63 6 H 1S 0.02603 -0.05783 -0.05291 -0.00955 64 2S 0.00582 0.03002 0.10347 -0.20094 65 7 H 1S 0.06098 0.02979 0.02733 0.05776 66 2S -0.29864 -0.01817 -0.01171 0.08154 67 8 H 1S 0.06098 -0.02979 -0.02733 -0.05775 68 2S -0.29865 0.01809 0.01171 -0.08151 69 9 C 1S 0.15488 -0.29140 0.11660 0.17101 70 2S -0.79109 1.32781 -0.58129 -0.43149 71 2PX -0.05393 0.05424 -0.04242 0.02025 72 2PY 0.02485 0.05015 -0.01611 0.00945 73 2PZ 0.05704 -0.03210 0.00605 0.00108 74 3S -1.21258 2.29868 -1.01375 -3.92817 75 3PX 0.17613 -0.15608 0.15130 0.65359 76 3PY -0.10619 -0.32366 0.04779 0.64189 77 3PZ -0.15416 -0.00268 0.05634 -0.74963 78 4XX 0.63456 -1.02470 0.43296 0.51979 79 4YY 0.53343 -1.17944 0.50573 0.59561 80 4ZZ 0.65536 -1.01246 0.42345 0.54991 81 4XY -0.08111 0.00041 -0.03830 -0.09694 82 4XZ -0.08050 -0.02239 -0.03039 -0.06909 83 4YZ 0.07658 -0.02102 -0.00168 0.09884 84 10 H 1S -0.01555 -0.01870 0.01554 0.11008 85 2S 0.16935 -0.32373 0.21106 0.09260 86 11 H 1S -0.00549 0.02203 -0.00317 0.13584 87 2S 0.14800 -0.27657 0.04652 0.15717 88 12 C 1S 0.15488 0.29140 -0.11661 -0.17101 89 2S -0.79109 -1.32781 0.58138 0.43147 90 2PX -0.05395 -0.05424 0.04242 -0.02024 91 2PY -0.02485 0.05014 -0.01610 0.00946 92 2PZ 0.05703 0.03211 -0.00605 -0.00108 93 3S -1.21249 -2.29873 1.01382 3.92806 94 3PX 0.17616 0.15608 -0.15126 -0.65374 95 3PY 0.10621 -0.32362 0.04775 0.64187 96 3PZ -0.15410 0.00267 -0.05636 0.74944 97 4XX 0.63459 1.02469 -0.43304 -0.51975 98 4YY 0.53344 1.17943 -0.50578 -0.59560 99 4ZZ 0.65532 1.01247 -0.42351 -0.54990 100 4XY 0.08113 0.00040 -0.03829 -0.09695 101 4XZ -0.08050 0.02239 0.03037 0.06909 102 4YZ -0.07655 -0.02104 -0.00167 0.09882 103 13 H 1S -0.00551 -0.02201 0.00317 -0.13586 104 2S 0.14800 0.27661 -0.04657 -0.15713 105 14 H 1S -0.01554 0.01870 -0.01553 -0.11006 106 2S 0.16933 0.32371 -0.21108 -0.09265 107 15 C 1S -0.04514 0.00001 0.00000 0.00000 108 2S 0.21429 -0.00007 0.00001 0.00001 109 2PX -0.05543 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00105 0.02509 -0.05382 111 2PZ 0.00666 0.00001 0.00000 0.00000 112 3S -0.03228 -0.00011 -0.00004 -0.00001 113 3PX -0.02953 -0.00003 -0.00001 0.00000 114 3PY 0.00001 -0.06124 0.10476 -0.04680 115 3PZ 0.10199 -0.00004 0.00001 0.00001 116 4XX -0.18200 0.00004 0.00000 0.00000 117 4YY -0.15439 0.00005 0.00000 0.00000 118 4ZZ -0.17168 0.00003 0.00000 0.00000 119 4XY -0.00001 -0.00814 -0.02062 0.02148 120 4XZ -0.00265 -0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.01136 -0.00286 -0.00294 122 16 C 1S 0.03357 -0.04654 0.31062 -0.18580 123 2S 0.05315 0.23150 -1.25870 0.07131 124 2PX 0.01412 -0.00468 0.00586 -0.07541 125 2PY 0.01683 -0.02112 0.14752 -0.04652 126 2PZ 0.00967 0.02965 0.10664 -0.04508 127 3S -0.59260 0.11298 -3.68949 4.80606 128 3PX 0.01177 0.53492 0.13458 -0.43911 129 3PY 0.09407 -0.21269 -0.93522 1.07429 130 3PZ -0.24084 -0.51681 -0.73565 1.72951 131 4XX 0.03744 -0.17779 1.10337 -0.39264 132 4YY 0.07343 -0.23334 1.31688 -0.58797 133 4ZZ 0.07166 -0.17545 1.09339 -0.47056 134 4XY 0.02966 -0.01088 -0.00411 0.00300 135 4XZ -0.01268 0.05355 -0.02105 -0.01954 136 4YZ 0.01694 0.02537 -0.05676 0.02250 137 17 C 1S 0.03356 0.04664 -0.31064 0.18577 138 2S 0.05321 -0.23188 1.25877 -0.07117 139 2PX 0.01410 0.00469 -0.00586 0.07539 140 2PY -0.01683 -0.02112 0.14752 -0.04653 141 2PZ 0.00967 -0.02963 -0.10662 0.04506 142 3S -0.59238 -0.11356 3.68961 -4.80603 143 3PX 0.01162 -0.53493 -0.13454 0.43915 144 3PY -0.09405 -0.21275 -0.93527 1.07444 145 3PZ -0.24075 0.51668 0.73554 -1.72947 146 4XX 0.03740 0.17813 -1.10343 0.39252 147 4YY 0.07337 0.23365 -1.31693 0.58787 148 4ZZ 0.07161 0.17581 -1.09346 0.47044 149 4XY -0.02966 -0.01088 -0.00411 0.00300 150 4XZ -0.01269 -0.05357 0.02105 0.01955 151 4YZ -0.01694 0.02537 -0.05679 0.02250 152 18 H 1S 0.01821 0.00001 0.00000 0.00000 153 2S -0.07045 0.00003 0.00000 0.00000 154 19 H 1S 0.02198 -0.08373 -0.05169 -0.00399 155 2S -0.00228 -0.33546 0.08724 0.23155 156 20 H 1S 0.02199 0.08370 0.05170 0.00399 157 2S -0.00229 0.33556 -0.08730 -0.23160 158 21 H 1S 0.04392 0.00000 0.00000 0.00000 159 2S -0.00085 0.00000 0.00000 0.00000 160 22 O 1S -0.05016 0.00614 -0.07061 0.14314 161 2S -0.11593 -0.04408 -0.10896 0.38785 162 2PX -0.01285 0.02065 -0.03438 0.04987 163 2PY -0.01934 0.01530 -0.04153 0.05879 164 2PZ 0.01893 0.00465 0.03697 -0.02492 165 3S 0.80778 0.22500 1.35913 -2.85322 166 3PX 0.10602 0.10676 0.14819 -0.66252 167 3PY 0.15821 0.03395 0.16458 -0.41689 168 3PZ -0.09111 -0.11114 -0.05956 0.29676 169 4XX -0.14937 0.06120 -0.26271 0.37545 170 4YY -0.12370 0.02439 -0.25068 0.46335 171 4ZZ -0.18366 0.04002 -0.27996 0.50518 172 4XY -0.01555 0.02519 -0.05487 -0.03118 173 4XZ -0.01552 -0.02931 0.11928 0.01064 174 4YZ 0.00833 -0.02746 0.03854 0.01413 175 23 O 1S -0.05013 -0.00618 0.07061 -0.14314 176 2S -0.11587 0.04402 0.10895 -0.38787 177 2PX -0.01284 -0.02067 0.03438 -0.04986 178 2PY 0.01933 0.01532 -0.04153 0.05878 179 2PZ 0.01893 -0.00464 -0.03698 0.02493 180 3S 0.80732 -0.22445 -1.35906 2.85334 181 3PX 0.10594 -0.10670 -0.14820 0.66254 182 3PY -0.15815 0.03385 0.16453 -0.41686 183 3PZ -0.09108 0.11115 0.05960 -0.29687 184 4XX -0.14927 -0.06133 0.26269 -0.37545 185 4YY -0.12359 -0.02449 0.25066 -0.46337 186 4ZZ -0.18355 -0.04015 0.27995 -0.50518 187 4XY 0.01556 0.02518 -0.05486 -0.03118 188 4XZ -0.01550 0.02934 -0.11929 -0.01067 189 4YZ -0.00833 -0.02748 0.03854 0.01415 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35515 4 2PY 0.00097 0.00036 -0.00138 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40211 6 3S -0.15830 0.24228 0.00291 0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 -0.01073 0.03527 8 3PY 0.00251 -0.01345 -0.02697 0.13648 -0.00083 9 3PZ -0.00982 0.03047 0.04209 -0.01216 0.12272 10 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 12 4ZZ -0.01781 -0.00166 -0.00664 -0.01342 -0.00166 13 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 14 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 15 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 16 2 C 1S 0.01657 -0.03200 -0.00531 -0.07761 -0.00241 17 2S -0.03200 0.05429 0.00509 0.16009 0.00890 18 2PX -0.00531 0.00508 0.15913 0.00476 0.06115 19 2PY 0.07761 -0.16009 -0.00478 -0.31360 -0.00717 20 2PZ -0.00241 0.00889 0.06114 0.00715 0.03632 21 3S -0.00528 0.03319 0.06256 0.12723 -0.01566 22 3PX -0.00336 0.00532 0.10963 -0.00900 0.03494 23 3PY 0.01369 -0.04242 -0.01074 -0.09233 -0.00475 24 3PZ 0.00238 -0.01064 0.02031 0.02058 0.04579 25 4XX 0.00227 -0.00499 -0.00125 -0.00696 0.00063 26 4YY -0.00698 0.01226 -0.00003 0.00598 -0.00110 27 4ZZ 0.00297 -0.00672 -0.00035 -0.01109 -0.00035 28 4XY -0.00005 0.00010 -0.01330 0.00062 0.00048 29 4XZ -0.00043 0.00120 0.00055 0.00204 0.00042 30 4YZ 0.00025 0.00026 0.00001 0.00122 -0.01310 31 3 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 33 2PX -0.00013 -0.00050 -0.02109 -0.00143 -0.00883 34 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 35 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03005 -0.02491 0.04787 37 3PX -0.00155 0.00071 -0.03301 0.01268 -0.01350 38 3PY -0.00344 0.00954 0.01632 -0.00508 -0.00176 39 3PZ 0.00614 -0.01691 -0.02828 -0.02794 0.01867 40 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 -0.00349 0.00131 43 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 44 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 45 4YZ 0.00123 -0.00226 -0.00037 -0.00717 0.00061 46 4 C 1S 0.01820 -0.03656 -0.01017 0.03660 0.07344 47 2S -0.03388 0.06338 0.01982 -0.07636 -0.14774 48 2PX 0.01248 -0.02888 0.18249 0.00836 0.12422 49 2PY -0.03914 0.07809 -0.00828 -0.05065 -0.15363 50 2PZ -0.06920 0.14402 0.15743 -0.15690 -0.18245 51 3S -0.01204 0.03990 0.00231 -0.05279 -0.16228 52 3PX -0.00123 0.00105 0.13404 -0.00031 0.05751 53 3PY -0.01122 0.02913 -0.01795 -0.00610 -0.06277 54 3PZ -0.01450 0.03846 0.08769 -0.07191 -0.04942 55 4XX 0.00275 -0.00570 -0.00647 0.00276 0.00709 56 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00173 57 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 58 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 59 4XZ 0.00133 -0.00236 0.01200 0.00174 0.00221 60 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 61 5 H 1S -0.06047 0.11437 -0.10769 -0.13133 0.20428 62 2S -0.01307 0.02613 -0.10363 -0.11575 0.18744 63 6 H 1S 0.01228 -0.02561 0.00302 -0.04307 -0.02281 64 2S 0.01413 -0.02480 0.01688 -0.08410 -0.04848 65 7 H 1S -0.00834 0.01854 0.00155 0.03521 -0.00164 66 2S -0.01169 0.02553 -0.00347 0.06911 -0.01169 67 8 H 1S 0.01202 -0.02505 0.00096 0.03529 0.02659 68 2S 0.01331 -0.02557 0.00976 0.07177 0.04540 69 9 C 1S -0.00268 0.00518 0.00449 0.00369 -0.00385 70 2S 0.00477 -0.00902 -0.01317 -0.00692 0.00530 71 2PX -0.00575 0.00900 0.01475 0.01711 -0.00024 72 2PY -0.00391 0.00924 -0.01092 -0.01170 -0.02808 73 2PZ 0.00545 -0.01011 -0.01766 -0.01848 -0.00079 74 3S 0.01276 -0.02471 -0.01193 -0.02744 0.02149 75 3PX -0.00401 0.00652 0.00233 0.02113 0.00157 76 3PY -0.00322 0.00783 -0.02237 -0.00753 -0.02812 77 3PZ 0.00300 -0.00543 0.00004 -0.01412 0.00024 78 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 79 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 80 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 81 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 82 4XZ -0.00034 0.00061 0.00073 0.00126 0.00051 83 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 84 10 H 1S -0.00054 0.00024 -0.00220 0.00239 -0.00167 85 2S -0.00112 0.00004 0.00424 0.00404 0.00328 86 11 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 87 2S -0.00201 0.00358 0.02593 -0.00482 0.00549 88 12 C 1S -0.00306 0.00583 0.00800 -0.00177 -0.01006 89 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 90 2PX -0.00664 0.01796 -0.01459 -0.00155 -0.04034 91 2PY -0.00144 0.00334 0.00706 0.00385 -0.00504 92 2PZ 0.01299 -0.03365 -0.02312 0.01220 0.03950 93 3S 0.00807 -0.01543 -0.07165 -0.00864 0.03254 94 3PX -0.00507 0.01254 -0.00726 0.01112 -0.03982 95 3PY -0.00350 0.00783 0.01742 0.00438 -0.01673 96 3PZ 0.00772 -0.01716 -0.00500 0.00144 0.02930 97 4XX 0.00040 -0.00111 -0.00870 0.00081 -0.00240 98 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 99 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 100 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 101 4XZ 0.00028 -0.00057 -0.00042 0.00099 0.00335 102 4YZ -0.00043 0.00131 -0.00132 -0.00070 -0.00275 103 13 H 1S 0.00146 -0.00211 -0.03905 0.00247 -0.01315 104 2S 0.00149 -0.00233 -0.03687 -0.00133 -0.01424 105 14 H 1S -0.00765 0.01861 0.02815 -0.01506 -0.01740 106 2S -0.01117 0.02682 0.07205 -0.02255 -0.02836 107 15 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 109 2PX 0.00019 0.00090 0.00184 -0.00183 -0.00043 110 2PY -0.00002 -0.00104 0.01261 -0.00063 0.00513 111 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 -0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 114 3PY 0.00013 -0.00005 0.01587 -0.00148 0.00357 115 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 119 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 120 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 121 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 122 16 C 1S -0.00147 0.00123 -0.00411 0.00076 -0.00342 123 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 124 2PX 0.00434 -0.01454 0.01847 -0.00451 0.02131 125 2PY -0.00049 0.00143 -0.00664 0.00325 -0.00218 126 2PZ 0.00469 -0.01529 0.00157 -0.00046 0.01566 127 3S 0.00628 0.00377 0.02070 -0.00929 -0.00712 128 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 129 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 130 3PZ 0.00700 -0.00538 0.00982 -0.00210 -0.00169 131 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 132 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 133 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00156 134 4XY 0.00007 0.00026 0.00515 -0.00109 0.00182 135 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 136 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 137 17 C 1S -0.00081 0.00203 -0.00962 0.00215 -0.00592 138 2S 0.00108 -0.00181 0.02495 -0.00412 0.01178 139 2PX 0.00283 -0.00629 0.07962 -0.01586 0.04181 140 2PY -0.00030 0.00018 0.00869 -0.00476 0.00047 141 2PZ 0.00256 -0.00486 0.07392 -0.01329 0.03684 142 3S 0.00322 -0.01717 0.02582 -0.00652 0.04043 143 3PX 0.00175 -0.00019 0.07629 -0.02020 0.03053 144 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 145 3PZ 0.00133 -0.00757 0.04357 -0.00502 0.03447 146 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 147 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 148 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 149 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 150 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 151 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 152 18 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 -0.00266 -0.00045 154 19 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 155 2S -0.00149 0.00769 0.03343 -0.00294 -0.00291 156 20 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 157 2S -0.00046 -0.00318 -0.04093 0.01070 -0.01043 158 21 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 159 2S -0.00064 -0.00290 -0.02268 0.00476 -0.01121 160 22 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 161 2S 0.00099 -0.00335 0.01491 0.00049 0.00319 162 2PX 0.00076 -0.01200 0.02456 0.00146 0.00916 163 2PY 0.00049 -0.00001 0.00756 -0.00365 0.00455 164 2PZ -0.00063 -0.01548 0.01403 0.00533 -0.00171 165 3S -0.00251 -0.00867 0.03775 0.00002 0.02600 166 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 167 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 168 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 169 4XX 0.00010 -0.00042 -0.00075 0.00008 -0.00040 170 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 171 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 172 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 173 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 174 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 175 23 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 176 2S 0.00030 -0.00040 -0.00314 0.00067 -0.00034 177 2PX -0.00062 -0.00050 -0.02007 0.00058 -0.01189 178 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 179 2PZ -0.00118 0.00070 -0.02971 0.00332 -0.01574 180 3S -0.00277 0.00563 0.00737 -0.00387 -0.00662 181 3PX -0.00096 0.00146 -0.01782 0.00060 -0.01388 182 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 183 3PZ -0.00123 0.00051 -0.03368 0.00486 -0.01600 184 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 185 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 186 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 187 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 188 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 189 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00653 0.14682 8 3PY 0.00804 -0.02135 0.05806 9 3PZ 0.02201 0.04331 -0.01311 0.05818 10 4XX -0.00857 0.00095 -0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 -0.00273 -0.00117 0.00023 13 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 14 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 15 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 16 2 C 1S -0.00528 -0.00336 -0.01369 0.00238 0.00227 17 2S 0.03319 0.00532 0.04243 -0.01064 -0.00499 18 2PX 0.06256 0.10963 0.01073 0.02031 -0.00125 19 2PY -0.12723 0.00899 -0.09233 -0.02059 0.00696 20 2PZ -0.01567 0.03494 0.00475 0.04579 0.00063 21 3S -0.00851 0.03448 0.01714 0.00084 -0.00356 22 3PX 0.03448 0.07523 0.00229 0.01981 -0.00081 23 3PY -0.01714 -0.00230 -0.01732 -0.01293 0.00164 24 3PZ 0.00084 0.01981 0.01293 0.01830 0.00021 25 4XX -0.00356 -0.00082 -0.00164 0.00020 0.00030 26 4YY 0.01149 -0.00057 0.00273 0.00085 -0.00045 27 4ZZ -0.00851 0.00037 -0.00483 0.00041 0.00033 28 4XY 0.00173 -0.00840 0.00185 -0.00254 -0.00007 29 4XZ 0.00212 0.00081 0.00050 0.00078 0.00002 30 4YZ -0.00433 -0.00212 -0.00016 -0.00298 -0.00010 31 3 C 1S -0.00220 -0.00079 0.00504 0.00764 -0.00014 32 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 33 2PX 0.00517 -0.02906 0.01320 -0.01656 -0.00090 34 2PY 0.08499 -0.00005 0.04884 0.00308 -0.00028 35 2PZ 0.04253 0.00316 0.01168 -0.04323 -0.00088 36 3S -0.00698 -0.00546 -0.01195 0.00647 0.00071 37 3PX 0.02004 -0.02961 0.02142 -0.02113 -0.00118 38 3PY 0.02322 0.00540 0.00733 0.00345 0.00002 39 3PZ 0.02045 -0.01332 0.00761 -0.02031 -0.00014 40 4XX -0.00182 0.00032 -0.00178 0.00101 0.00010 41 4YY 0.00641 -0.00066 0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00169 -0.00134 -0.00003 0.00002 43 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 44 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 45 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00019 46 4 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 47 2S 0.01598 -0.00750 -0.01372 -0.03328 -0.00391 48 2PX -0.01395 0.12105 -0.00595 0.06024 0.00460 49 2PY 0.09103 -0.02349 0.00957 -0.05155 -0.00268 50 2PZ 0.06288 0.07217 -0.08828 -0.01035 -0.00489 51 3S -0.02058 -0.01949 -0.00712 -0.03123 -0.00338 52 3PX -0.00534 0.08767 -0.01720 0.03953 0.00206 53 3PY 0.01666 -0.01809 0.00191 -0.01564 -0.00127 54 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 55 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 56 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 57 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 58 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 59 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 60 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 61 5 H 1S 0.11163 -0.03752 -0.03855 0.06087 -0.00203 62 2S 0.05136 -0.03642 -0.02569 0.04161 0.00088 63 6 H 1S -0.06018 -0.00165 -0.01990 0.00236 0.00081 64 2S -0.06560 0.00207 -0.03592 0.00209 0.00146 65 7 H 1S 0.05321 -0.00062 0.03275 0.00182 -0.00046 66 2S 0.05940 -0.00550 0.04660 -0.00343 -0.00112 67 8 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 68 2S -0.05132 0.00957 0.00649 0.02119 0.00003 69 9 C 1S 0.01311 0.00380 0.00348 -0.00236 -0.00035 70 2S -0.02268 -0.00985 -0.00517 0.00299 0.00054 71 2PX 0.06530 0.02459 0.01161 -0.01822 -0.00036 72 2PY 0.01718 -0.01253 -0.00779 -0.01601 0.00008 73 2PZ -0.04683 -0.01384 -0.02514 0.00413 0.00076 74 3S -0.06192 -0.01099 -0.02380 0.01168 0.00171 75 3PX 0.03593 0.00872 0.01072 -0.01061 -0.00035 76 3PY 0.01390 -0.01969 0.00107 -0.01567 -0.00007 77 3PZ -0.02412 -0.00261 -0.01506 0.00320 0.00046 78 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 79 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 80 4ZZ 0.00166 -0.00045 0.00059 -0.00151 -0.00007 81 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 82 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 83 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 84 10 H 1S 0.01612 -0.00419 0.01297 -0.00567 -0.00017 85 2S 0.02477 0.00013 0.01711 -0.00733 -0.00038 86 11 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 87 2S 0.02297 0.02956 -0.00938 0.00074 0.00023 88 12 C 1S 0.00445 0.00641 -0.00522 -0.00358 -0.00080 89 2S -0.01031 -0.01376 0.00969 0.00673 0.00130 90 2PX -0.01306 -0.02221 -0.01513 0.00045 -0.00055 91 2PY -0.01033 0.00644 0.00586 0.00698 -0.00089 92 2PZ -0.02963 -0.01984 0.03845 0.01134 0.00258 93 3S 0.01325 -0.04951 0.02284 -0.00728 0.00150 94 3PX -0.00856 -0.01467 -0.00355 -0.00516 -0.00067 95 3PY 0.00847 0.01148 0.00722 0.00017 -0.00085 96 3PZ -0.00548 -0.00461 0.01771 0.00544 0.00143 97 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 98 4YY -0.00258 0.00027 0.00013 0.00133 0.00005 99 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 100 4XY 0.00144 0.00151 0.00105 -0.00007 0.00001 101 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 102 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 103 13 H 1S -0.01502 -0.03448 0.00227 -0.00079 0.00050 104 2S -0.01376 -0.02833 0.00083 -0.00004 0.00001 105 14 H 1S 0.02092 0.01982 -0.02578 -0.00544 -0.00086 106 2S 0.02508 0.04660 -0.03336 -0.00233 -0.00103 107 15 C 1S 0.00094 -0.00300 0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 -0.00230 0.00312 0.00001 110 2PY -0.00091 0.00692 -0.00236 0.00256 0.00017 111 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 -0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 0.00139 -0.00728 0.00007 114 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 115 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 119 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 120 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 121 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 122 16 C 1S 0.00180 -0.00602 0.00355 -0.00326 -0.00073 123 2S -0.00136 0.01485 -0.00374 0.01037 0.00068 124 2PX 0.02215 0.02983 0.00268 0.00666 -0.00075 125 2PY -0.01124 -0.01357 0.00681 -0.00130 -0.00005 126 2PZ 0.00471 0.01379 0.00870 0.01234 -0.00027 127 3S 0.00523 0.02069 -0.00411 0.01026 0.00014 128 3PX 0.01598 0.02878 0.00352 0.01176 0.00002 129 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 130 3PZ 0.00406 0.01374 0.00167 0.00582 -0.00049 131 4XX -0.00201 -0.00155 0.00031 0.00088 -0.00008 132 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 133 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 134 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 135 4XZ -0.00013 -0.00434 0.00108 -0.00204 -0.00014 136 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 137 17 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 138 2S 0.00015 0.01759 -0.00211 0.00932 0.00020 139 2PX -0.01600 0.06940 -0.02337 0.04610 0.00029 140 2PY 0.01387 0.01266 -0.00347 0.00076 -0.00023 141 2PZ -0.01086 0.06698 -0.02405 0.03743 0.00057 142 3S -0.01583 0.02582 -0.00756 0.02020 0.00058 143 3PX -0.01134 0.06199 -0.02274 0.03712 0.00019 144 3PY 0.00543 0.02752 -0.00859 0.01206 0.00002 145 3PZ -0.00496 0.04224 -0.01208 0.02568 0.00055 146 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 147 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 148 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 149 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 150 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 151 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 152 18 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 154 19 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 155 2S 0.00756 0.02038 -0.01380 0.00013 0.00043 156 20 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 157 2S 0.01501 -0.03174 0.01640 -0.01833 -0.00041 158 21 H 1S 0.00698 -0.00700 0.00194 -0.00765 0.00009 159 2S 0.01046 -0.02740 0.00600 -0.02104 0.00027 160 22 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 161 2S -0.00728 0.00501 0.00105 0.00429 0.00029 162 2PX 0.02296 0.00607 0.00431 -0.01173 0.00189 163 2PY 0.00489 0.01113 -0.00433 0.00846 0.00082 164 2PZ 0.05106 -0.00745 0.01535 -0.03939 0.00109 165 3S -0.00296 0.01931 0.00177 0.00850 0.00056 166 3PX 0.01867 -0.00007 0.00418 -0.01153 0.00131 167 3PY 0.00434 0.01577 -0.00375 0.00898 0.00067 168 3PZ 0.03327 -0.00944 0.01007 -0.02902 0.00086 169 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 170 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 171 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 172 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 173 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 174 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 175 23 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 176 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 177 2PX 0.00853 -0.02170 0.00218 -0.01803 0.00010 178 2PY -0.00834 -0.00126 0.00103 0.00503 0.00007 179 2PZ -0.01134 -0.03542 -0.00041 -0.01215 -0.00015 180 3S 0.00587 0.00152 -0.00014 -0.00465 -0.00071 181 3PX 0.00558 -0.02051 0.00226 -0.01529 0.00000 182 3PY -0.00722 -0.00685 0.00142 0.00110 0.00011 183 3PZ -0.00620 -0.03489 0.00288 -0.01449 -0.00016 184 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 185 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 186 4ZZ -0.00002 -0.00210 0.00084 -0.00107 -0.00001 187 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 188 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 189 4YZ 0.00041 0.00051 0.00017 -0.00003 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ 0.00028 -0.00017 -0.00002 0.00070 15 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 16 2 C 1S -0.00698 0.00297 0.00005 -0.00043 -0.00025 17 2S 0.01226 -0.00672 -0.00010 0.00120 -0.00026 18 2PX -0.00003 -0.00035 0.01330 0.00055 -0.00001 19 2PY -0.00598 0.01109 0.00061 -0.00204 0.00122 20 2PZ -0.00110 -0.00034 -0.00048 0.00042 0.01310 21 3S 0.01149 -0.00851 -0.00173 0.00212 0.00433 22 3PX -0.00057 0.00037 0.00840 0.00081 0.00212 23 3PY -0.00273 0.00483 0.00185 -0.00050 -0.00016 24 3PZ 0.00085 0.00041 0.00254 0.00078 0.00298 25 4XX -0.00045 0.00033 0.00007 0.00002 0.00010 26 4YY -0.00015 -0.00011 0.00013 -0.00013 0.00006 27 4ZZ -0.00011 0.00033 -0.00030 -0.00007 -0.00003 28 4XY -0.00013 0.00030 0.00034 0.00017 -0.00044 29 4XZ -0.00013 -0.00007 -0.00017 0.00000 -0.00026 30 4YZ -0.00006 0.00003 -0.00044 0.00026 0.00091 31 3 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 32 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 33 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 34 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 -0.00005 -0.00605 36 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 37 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 38 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 40 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 41 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 42 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 43 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 44 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 45 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 46 4 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 47 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 48 2PX 0.00045 -0.00425 -0.00553 -0.00985 -0.00406 49 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 50 2PZ -0.00352 -0.00331 -0.00434 -0.00244 0.00890 51 3S -0.00245 0.00651 -0.00289 0.00010 0.01073 52 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 53 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 54 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 55 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 56 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 57 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 58 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 59 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 60 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 61 5 H 1S -0.00398 0.00567 0.00596 -0.00815 -0.01198 62 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 63 6 H 1S 0.00187 0.00087 -0.00413 0.00003 0.00776 64 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 65 7 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 66 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 67 8 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 68 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 69 9 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 70 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 71 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 72 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 73 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 74 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 75 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 76 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 77 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 78 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 79 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 80 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 81 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 82 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 83 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 84 10 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 85 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 86 11 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 87 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 88 12 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 89 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 90 2PX 0.00297 -0.00498 0.00083 0.00441 0.00293 91 2PY 0.00122 -0.00142 0.00141 0.00173 0.00217 92 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 93 3S -0.00463 0.00425 0.00151 -0.00276 -0.00347 94 3PX 0.00173 -0.00267 -0.00010 0.00257 0.00249 95 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 96 3PZ -0.00177 0.00200 0.00006 -0.00265 -0.00177 97 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 98 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 99 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 100 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 101 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 102 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 103 13 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 104 2S 0.00008 0.00050 0.00209 0.00261 0.00057 105 14 H 1S 0.00025 -0.00164 -0.00075 0.00061 0.00052 106 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 107 15 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 108 2S -0.00008 0.00036 0.00038 0.00037 0.00012 109 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 110 2PY -0.00003 -0.00072 -0.00085 -0.00048 -0.00029 111 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 112 3S -0.00007 0.00060 0.00040 0.00059 0.00008 113 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 114 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 115 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 116 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 117 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 118 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 119 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 120 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 121 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 122 16 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 123 2S -0.00014 0.00054 0.00110 0.00088 0.00014 124 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 125 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 126 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 127 3S -0.00167 0.00223 0.00139 0.00138 0.00157 128 3PX -0.00135 0.00275 0.00429 0.00247 -0.00007 129 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 130 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 131 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 132 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 133 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 134 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 135 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 136 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 137 17 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 138 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 139 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 140 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 141 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 142 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 143 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 144 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 145 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 146 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 147 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 148 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 149 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 150 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 151 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 152 18 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 153 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 154 19 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 155 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 156 20 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 157 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 158 21 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 159 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 160 22 O 1S 0.00028 0.00067 0.00019 0.00018 0.00005 161 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 162 2PX -0.00082 -0.00346 -0.00193 -0.00084 -0.00022 163 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 164 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 165 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 166 3PX -0.00044 -0.00271 -0.00153 -0.00093 -0.00048 167 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 168 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 169 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 170 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 171 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 172 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 173 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 174 4YZ -0.00009 -0.00013 -0.00005 0.00001 0.00001 175 23 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 176 2S -0.00012 0.00025 0.00091 0.00006 0.00020 177 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 178 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 179 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 180 3S -0.00058 0.00027 0.00184 0.00001 0.00139 181 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 182 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 183 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 184 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 185 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 186 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 187 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 188 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 189 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.06255 0.32755 18 2PX -0.00140 0.00252 0.35515 19 2PY -0.00096 -0.00036 0.00139 0.41443 20 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40212 21 3S -0.15830 0.24228 0.00291 -0.01318 0.04226 22 3PX 0.00113 -0.00315 0.21934 0.01072 0.03526 23 3PY -0.00251 0.01345 0.02696 0.13648 0.00083 24 3PZ -0.00982 0.03047 0.04209 0.01216 0.12272 25 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 26 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00403 27 4ZZ -0.01781 -0.00166 -0.00664 0.01343 -0.00166 28 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 29 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 30 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 31 3 C 1S 0.01820 -0.03656 -0.01016 -0.03660 0.07344 32 2S -0.03387 0.06338 0.01981 0.07636 -0.14774 33 2PX 0.01247 -0.02888 0.18250 -0.00836 0.12420 34 2PY 0.03914 -0.07810 0.00827 -0.05066 0.15363 35 2PZ -0.06920 0.14401 0.15741 0.15690 -0.18245 36 3S -0.01204 0.03990 0.00231 0.05279 -0.16228 37 3PX -0.00123 0.00105 0.13405 0.00031 0.05750 38 3PY 0.01123 -0.02913 0.01794 -0.00610 0.06277 39 3PZ -0.01450 0.03845 0.08768 0.07191 -0.04942 40 4XX 0.00275 -0.00570 -0.00647 -0.00276 0.00710 41 4YY 0.00162 -0.00337 -0.00018 -0.01232 0.00173 42 4ZZ -0.00434 0.00759 0.00511 0.00900 0.00395 43 4XY -0.00115 0.00233 -0.00459 -0.00024 -0.00387 44 4XZ 0.00133 -0.00236 0.01200 -0.00174 0.00221 45 4YZ 0.00435 -0.00871 -0.00393 0.00305 0.00980 46 4 C 1S -0.00341 0.00805 0.00518 -0.01241 -0.00307 47 2S 0.00799 -0.01931 -0.01249 0.03302 0.00919 48 2PX -0.00013 -0.00050 -0.02109 0.00143 -0.00883 49 2PY 0.01143 -0.02691 -0.00683 0.03368 0.00518 50 2PZ 0.00945 -0.03038 -0.01521 0.03576 0.01473 51 3S 0.00707 -0.01923 -0.03007 0.02491 0.04787 52 3PX -0.00155 0.00071 -0.03302 -0.01268 -0.01350 53 3PY 0.00344 -0.00954 -0.01632 -0.00508 0.00176 54 3PZ 0.00614 -0.01691 -0.02828 0.02793 0.01867 55 4XX 0.00018 -0.00032 0.00004 0.00146 0.00054 56 4YY -0.00185 0.00428 -0.00018 -0.00989 -0.00142 57 4ZZ 0.00103 -0.00218 0.00229 0.00349 0.00131 58 4XY 0.00017 -0.00048 0.00264 0.00132 0.00153 59 4XZ -0.00043 0.00068 0.00707 -0.00076 0.00333 60 4YZ -0.00123 0.00226 0.00037 -0.00717 -0.00061 61 5 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 62 2S 0.01413 -0.02480 0.01688 0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 -0.10768 0.13132 0.20429 64 2S -0.01307 0.02614 -0.10363 0.11575 0.18744 65 7 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 66 2S 0.01331 -0.02557 0.00976 -0.07177 0.04539 67 8 H 1S -0.00834 0.01853 0.00155 -0.03521 -0.00164 68 2S -0.01169 0.02553 -0.00347 -0.06912 -0.01170 69 9 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 70 2S 0.00645 -0.01548 -0.01868 -0.00611 0.02653 71 2PX -0.00664 0.01796 -0.01459 0.00155 -0.04034 72 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 73 2PZ 0.01299 -0.03365 -0.02311 -0.01220 0.03951 74 3S 0.00807 -0.01543 -0.07166 0.00865 0.03255 75 3PX -0.00507 0.01254 -0.00725 -0.01112 -0.03981 76 3PY 0.00350 -0.00783 -0.01742 0.00438 0.01673 77 3PZ 0.00772 -0.01717 -0.00500 -0.00144 0.02931 78 4XX 0.00040 -0.00111 -0.00869 -0.00081 -0.00240 79 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 80 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 81 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 82 4XZ 0.00028 -0.00057 -0.00042 -0.00098 0.00335 83 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 84 10 H 1S -0.00765 0.01861 0.02816 0.01506 -0.01740 85 2S -0.01117 0.02682 0.07206 0.02254 -0.02835 86 11 H 1S 0.00146 -0.00211 -0.03905 -0.00246 -0.01315 87 2S 0.00149 -0.00233 -0.03686 0.00133 -0.01425 88 12 C 1S -0.00268 0.00519 0.00449 -0.00369 -0.00385 89 2S 0.00477 -0.00902 -0.01318 0.00692 0.00530 90 2PX -0.00575 0.00901 0.01475 -0.01711 -0.00025 91 2PY 0.00391 -0.00924 0.01091 -0.01171 0.02808 92 2PZ 0.00545 -0.01011 -0.01766 0.01848 -0.00079 93 3S 0.01276 -0.02471 -0.01193 0.02743 0.02149 94 3PX -0.00401 0.00652 0.00231 -0.02113 0.00156 95 3PY 0.00322 -0.00783 0.02237 -0.00754 0.02812 96 3PZ 0.00300 -0.00542 0.00005 0.01411 0.00023 97 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 98 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 99 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 100 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 101 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 102 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 103 13 H 1S -0.00129 0.00194 0.00672 0.00025 -0.00058 104 2S -0.00202 0.00358 0.02594 0.00482 0.00549 105 14 H 1S -0.00055 0.00025 -0.00219 -0.00239 -0.00167 106 2S -0.00112 0.00004 0.00426 -0.00404 0.00328 107 15 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 0.00183 -0.00043 110 2PY 0.00002 0.00104 -0.01261 -0.00063 -0.00513 111 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 -0.00074 -0.00664 114 3PY -0.00013 0.00005 -0.01587 -0.00147 -0.00357 115 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 119 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 120 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 121 4YZ -0.00001 -0.00058 0.00207 -0.00005 0.00072 122 16 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 123 2S 0.00108 -0.00181 0.02494 0.00412 0.01178 124 2PX 0.00283 -0.00628 0.07962 0.01586 0.04181 125 2PY 0.00030 -0.00018 -0.00869 -0.00476 -0.00047 126 2PZ 0.00256 -0.00486 0.07393 0.01329 0.03684 127 3S 0.00322 -0.01717 0.02582 0.00651 0.04042 128 3PX 0.00175 -0.00019 0.07629 0.02019 0.03052 129 3PY 0.00071 -0.00700 -0.03392 -0.00773 -0.00101 130 3PZ 0.00133 -0.00757 0.04358 0.00502 0.03447 131 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 132 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 133 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 134 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 135 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 136 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 137 17 C 1S -0.00147 0.00123 -0.00411 -0.00076 -0.00342 138 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 139 2PX 0.00434 -0.01454 0.01847 0.00451 0.02131 140 2PY 0.00049 -0.00143 0.00664 0.00325 0.00218 141 2PZ 0.00469 -0.01529 0.00157 0.00046 0.01566 142 3S 0.00628 0.00376 0.02070 0.00929 -0.00712 143 3PX 0.00386 -0.01646 0.02051 0.00477 0.03438 144 3PY 0.00121 -0.01053 -0.00788 -0.00273 0.01736 145 3PZ 0.00700 -0.00538 0.00982 0.00210 -0.00169 146 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 147 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 148 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 149 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 150 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00302 151 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 152 18 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 153 2S 0.00031 0.00288 -0.01398 0.00266 -0.00045 154 19 H 1S -0.00026 -0.00090 -0.01477 -0.00167 -0.00642 155 2S -0.00046 -0.00318 -0.04093 -0.01069 -0.01042 156 20 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 157 2S -0.00149 0.00769 0.03343 0.00294 -0.00292 158 21 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 159 2S -0.00064 -0.00290 -0.02268 -0.00476 -0.01121 160 22 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 161 2S 0.00030 -0.00040 -0.00314 -0.00067 -0.00034 162 2PX -0.00062 -0.00050 -0.02007 -0.00058 -0.01189 163 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00108 164 2PZ -0.00117 0.00070 -0.02972 -0.00332 -0.01574 165 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 166 3PX -0.00096 0.00147 -0.01782 -0.00060 -0.01388 167 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 168 3PZ -0.00123 0.00051 -0.03369 -0.00486 -0.01600 169 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 170 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 171 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 172 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 173 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 174 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 175 23 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 176 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 177 2PX 0.00076 -0.01200 0.02456 -0.00146 0.00916 178 2PY -0.00049 0.00001 -0.00756 -0.00365 -0.00455 179 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 180 3S -0.00251 -0.00867 0.03775 -0.00003 0.02600 181 3PX -0.00044 -0.00850 0.01225 -0.00192 0.00782 182 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 183 3PZ -0.00024 -0.00918 0.00683 -0.00427 -0.00549 184 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 185 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 186 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 187 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 188 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 189 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00653 0.14683 23 3PY -0.00804 0.02135 0.05806 24 3PZ 0.02201 0.04331 0.01311 0.05818 25 4XX -0.00858 0.00095 0.00047 0.00024 0.00073 26 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 27 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 28 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 29 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 30 4YZ 0.00535 -0.00323 -0.00013 0.00261 0.00002 31 3 C 1S 0.00947 0.00716 -0.00664 0.00572 0.00197 32 2S 0.01598 -0.00751 0.01372 -0.03328 -0.00391 33 2PX -0.01395 0.12105 0.00595 0.06023 0.00460 34 2PY -0.09103 0.02349 0.00956 0.05155 0.00268 35 2PZ 0.06288 0.07216 0.08828 -0.01035 -0.00489 36 3S -0.02058 -0.01949 0.00712 -0.03123 -0.00338 37 3PX -0.00534 0.08767 0.01720 0.03952 0.00206 38 3PY -0.01666 0.01808 0.00191 0.01564 0.00127 39 3PZ 0.00407 0.04372 0.04173 0.00713 -0.00047 40 4XX -0.00163 -0.00327 -0.00219 0.00056 0.00031 41 4YY -0.00546 -0.00019 -0.00297 0.00071 -0.00004 42 4ZZ 0.00806 0.00416 0.00397 0.00238 -0.00013 43 4XY 0.00182 -0.00308 0.00027 -0.00168 -0.00014 44 4XZ -0.00125 0.00835 0.00080 0.00240 0.00008 45 4YZ -0.00542 -0.00080 -0.00012 0.00183 0.00041 46 4 C 1S -0.00219 -0.00079 -0.00504 0.00764 -0.00014 47 2S -0.01801 -0.00485 0.01555 -0.00396 0.00036 48 2PX 0.00516 -0.02906 -0.01319 -0.01655 -0.00090 49 2PY -0.08499 0.00005 0.04883 -0.00307 0.00028 50 2PZ 0.04252 0.00316 -0.01167 -0.04323 -0.00089 51 3S -0.00699 -0.00548 0.01195 0.00647 0.00071 52 3PX 0.02003 -0.02961 -0.02142 -0.02113 -0.00118 53 3PY -0.02323 -0.00540 0.00733 -0.00345 -0.00002 54 3PZ 0.02045 -0.01332 -0.00760 -0.02031 -0.00014 55 4XX -0.00182 0.00031 0.00178 0.00101 0.00010 56 4YY 0.00641 -0.00066 -0.00506 -0.00003 -0.00018 57 4ZZ -0.00234 0.00170 0.00134 -0.00003 0.00002 58 4XY -0.00039 0.00147 0.00021 0.00093 0.00005 59 4XZ 0.00340 0.00530 -0.00078 0.00191 -0.00005 60 4YZ 0.00410 0.00031 -0.00249 -0.00173 -0.00020 61 5 H 1S -0.06018 -0.00164 0.01990 0.00236 0.00081 62 2S -0.06560 0.00208 0.03592 0.00209 0.00147 63 6 H 1S 0.11163 -0.03752 0.03855 0.06087 -0.00203 64 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 65 7 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00033 66 2S -0.05132 0.00957 -0.00649 0.02119 0.00003 67 8 H 1S 0.05322 -0.00062 -0.03275 0.00182 -0.00046 68 2S 0.05940 -0.00551 -0.04660 -0.00344 -0.00112 69 9 C 1S 0.00444 0.00641 0.00522 -0.00358 -0.00080 70 2S -0.01030 -0.01376 -0.00969 0.00673 0.00130 71 2PX -0.01306 -0.02221 0.01512 0.00045 -0.00055 72 2PY 0.01032 -0.00644 0.00586 -0.00697 0.00089 73 2PZ -0.02962 -0.01983 -0.03845 0.01133 0.00258 74 3S 0.01325 -0.04952 -0.02284 -0.00729 0.00150 75 3PX -0.00855 -0.01467 0.00354 -0.00516 -0.00067 76 3PY -0.00848 -0.01147 0.00722 -0.00016 0.00085 77 3PZ -0.00547 -0.00461 -0.01771 0.00544 0.00143 78 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 79 4YY -0.00258 0.00026 -0.00013 0.00133 0.00005 80 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 81 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 82 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 83 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 84 10 H 1S 0.02092 0.01982 0.02578 -0.00543 -0.00086 85 2S 0.02507 0.04660 0.03337 -0.00233 -0.00103 86 11 H 1S -0.01502 -0.03447 -0.00226 -0.00079 0.00050 87 2S -0.01376 -0.02833 -0.00082 -0.00004 0.00001 88 12 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 89 2S -0.02268 -0.00986 0.00517 0.00299 0.00054 90 2PX 0.06531 0.02459 -0.01161 -0.01823 -0.00036 91 2PY -0.01718 0.01252 -0.00780 0.01600 -0.00008 92 2PZ -0.04682 -0.01384 0.02513 0.00412 0.00076 93 3S -0.06191 -0.01099 0.02380 0.01168 0.00171 94 3PX 0.03593 0.00871 -0.01073 -0.01062 -0.00035 95 3PY -0.01389 0.01969 0.00106 0.01567 0.00007 96 3PZ -0.02411 -0.00260 0.01505 0.00319 0.00046 97 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 98 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 99 4ZZ 0.00166 -0.00045 -0.00058 -0.00151 -0.00007 100 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 101 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 102 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 103 13 H 1S 0.02356 0.01370 0.00497 -0.00836 0.00027 104 2S 0.02297 0.02957 0.00938 0.00074 0.00023 105 14 H 1S 0.01612 -0.00418 -0.01296 -0.00567 -0.00017 106 2S 0.02477 0.00014 -0.01710 -0.00732 -0.00039 107 15 C 1S 0.00094 -0.00300 -0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 110 2PY 0.00091 -0.00692 -0.00236 -0.00256 -0.00017 111 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 -0.00139 -0.00728 0.00007 114 3PY 0.00330 -0.00998 -0.00365 -0.00533 -0.00030 115 3PZ 0.00190 -0.00053 -0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 119 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 120 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 121 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 122 16 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 123 2S 0.00014 0.01758 0.00211 0.00932 0.00020 124 2PX -0.01600 0.06941 0.02336 0.04610 0.00029 125 2PY -0.01387 -0.01267 -0.00347 -0.00076 0.00023 126 2PZ -0.01086 0.06699 0.02405 0.03744 0.00057 127 3S -0.01583 0.02582 0.00756 0.02020 0.00058 128 3PX -0.01135 0.06200 0.02274 0.03712 0.00019 129 3PY -0.00543 -0.02752 -0.00859 -0.01205 -0.00002 130 3PZ -0.00497 0.04225 0.01208 0.02568 0.00055 131 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 132 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 133 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 134 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 135 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 136 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 137 17 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 138 2S -0.00137 0.01485 0.00374 0.01038 0.00068 139 2PX 0.02214 0.02983 -0.00268 0.00666 -0.00075 140 2PY 0.01124 0.01357 0.00680 0.00129 0.00005 141 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 142 3S 0.00523 0.02069 0.00411 0.01026 0.00014 143 3PX 0.01598 0.02878 -0.00352 0.01177 0.00002 144 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 145 3PZ 0.00405 0.01374 -0.00167 0.00582 -0.00049 146 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 147 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 148 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 149 4XY 0.00148 -0.00405 -0.00142 -0.00286 -0.00001 150 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 151 4YZ -0.00005 -0.00457 -0.00177 -0.00225 -0.00004 152 18 H 1S -0.00791 0.00601 0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 0.00105 0.00647 0.00001 154 19 H 1S 0.00977 -0.01278 -0.00786 -0.00834 -0.00030 155 2S 0.01501 -0.03174 -0.01640 -0.01833 -0.00041 156 20 H 1S 0.00796 0.01781 0.01074 0.00167 0.00048 157 2S 0.00757 0.02038 0.01380 0.00013 0.00043 158 21 H 1S 0.00698 -0.00701 -0.00194 -0.00765 0.00009 159 2S 0.01047 -0.02741 -0.00600 -0.02104 0.00027 160 22 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 161 2S 0.00641 -0.00155 -0.00105 -0.00568 -0.00030 162 2PX 0.00853 -0.02170 -0.00217 -0.01803 0.00010 163 2PY 0.00834 0.00126 0.00103 -0.00503 -0.00007 164 2PZ -0.01134 -0.03542 0.00041 -0.01215 -0.00015 165 3S 0.00587 0.00152 0.00014 -0.00464 -0.00071 166 3PX 0.00558 -0.02051 -0.00226 -0.01529 0.00000 167 3PY 0.00722 0.00686 0.00143 -0.00110 -0.00011 168 3PZ -0.00620 -0.03490 -0.00288 -0.01449 -0.00016 169 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 170 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 171 4ZZ -0.00001 -0.00210 -0.00084 -0.00107 -0.00001 172 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 173 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 174 4YZ -0.00041 -0.00051 0.00018 0.00003 -0.00001 175 23 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 176 2S -0.00728 0.00501 -0.00105 0.00429 0.00029 177 2PX 0.02296 0.00607 -0.00431 -0.01173 0.00189 178 2PY -0.00490 -0.01113 -0.00433 -0.00846 -0.00082 179 2PZ 0.05106 -0.00745 -0.01535 -0.03940 0.00109 180 3S -0.00297 0.01931 -0.00177 0.00850 0.00056 181 3PX 0.01867 -0.00007 -0.00418 -0.01153 0.00131 182 3PY -0.00434 -0.01577 -0.00375 -0.00897 -0.00067 183 3PZ 0.03327 -0.00944 -0.01007 -0.02902 0.00086 184 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 185 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 186 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 187 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 188 4XZ 0.00037 -0.00182 -0.00029 -0.00077 -0.00007 189 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00055 0.00110 28 4XY 0.00010 -0.00021 0.00077 29 4XZ 0.00028 -0.00017 0.00002 0.00070 30 4YZ -0.00006 0.00015 -0.00032 -0.00039 0.00134 31 3 C 1S 0.00121 -0.00362 -0.00128 0.00125 0.00482 32 2S -0.00333 0.00683 0.00250 -0.00243 -0.00896 33 2PX 0.00045 -0.00425 0.00553 -0.00985 0.00406 34 2PY 0.01327 -0.00905 0.00056 0.00317 -0.00230 35 2PZ -0.00352 -0.00331 0.00434 -0.00244 -0.00890 36 3S -0.00245 0.00650 0.00289 0.00010 -0.01073 37 3PX 0.00142 -0.00442 0.00489 -0.00561 0.00132 38 3PY 0.00390 -0.00289 -0.00013 -0.00002 -0.00060 39 3PZ -0.00120 -0.00262 0.00337 -0.00237 -0.00332 40 4XX -0.00012 0.00007 -0.00022 0.00014 0.00052 41 4YY 0.00096 -0.00069 0.00013 0.00045 -0.00038 42 4ZZ -0.00047 0.00016 -0.00017 -0.00046 0.00038 43 4XY -0.00005 0.00002 0.00001 0.00021 0.00005 44 4XZ 0.00026 -0.00040 -0.00009 0.00017 -0.00030 45 4YZ -0.00008 0.00031 -0.00014 -0.00007 0.00039 46 4 C 1S -0.00100 -0.00001 0.00018 0.00027 -0.00211 47 2S 0.00208 -0.00008 -0.00030 -0.00062 0.00444 48 2PX -0.00238 0.00204 -0.00905 0.00203 -0.00466 49 2PY 0.00428 -0.00059 0.00091 -0.00086 0.00633 50 2PZ 0.00262 0.00258 -0.00719 -0.00004 0.00605 51 3S 0.00177 0.00061 -0.00034 -0.00094 0.00699 52 3PX -0.00133 0.00192 -0.00702 0.00233 -0.00236 53 3PY 0.00120 0.00061 0.00063 -0.00008 0.00322 54 3PZ -0.00025 0.00243 -0.00475 -0.00025 0.00245 55 4XX -0.00014 0.00001 0.00025 -0.00002 -0.00016 56 4YY -0.00003 -0.00025 0.00002 0.00012 -0.00015 57 4ZZ 0.00017 0.00009 -0.00023 0.00001 -0.00012 58 4XY -0.00007 -0.00001 -0.00017 -0.00005 -0.00015 59 4XZ -0.00008 0.00001 -0.00047 0.00007 -0.00009 60 4YZ 0.00038 -0.00028 -0.00009 0.00005 0.00029 61 5 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 62 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 63 6 H 1S -0.00398 0.00568 -0.00595 -0.00815 0.01198 64 2S -0.00348 0.00601 -0.00552 -0.00608 0.01152 65 7 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 66 2S 0.00887 -0.00647 0.00127 0.00294 -0.00316 67 8 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 68 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 69 9 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 70 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 71 2PX 0.00297 -0.00498 -0.00083 0.00441 -0.00293 72 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 73 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 74 3S -0.00463 0.00426 -0.00151 -0.00276 0.00347 75 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 76 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 77 3PZ -0.00177 0.00201 -0.00006 -0.00265 0.00177 78 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 79 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 80 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 81 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 82 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 83 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 84 10 H 1S 0.00025 -0.00164 0.00076 0.00061 -0.00052 85 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 86 11 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 87 2S 0.00008 0.00050 -0.00208 0.00261 -0.00057 88 12 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 89 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 90 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 91 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 92 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 93 3S 0.00200 -0.00190 0.00316 -0.00127 -0.00103 94 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 95 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 96 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 97 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 98 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 99 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 100 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 101 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 102 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 103 13 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 104 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 105 14 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 106 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 107 15 C 1S 0.00002 -0.00012 0.00007 -0.00017 0.00003 108 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 109 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 110 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 111 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 112 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 113 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 114 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 115 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 116 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 117 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 118 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 119 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 120 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 121 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 122 16 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 123 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 124 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 125 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 126 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 127 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 128 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 129 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 130 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 131 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 132 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 133 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 134 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 135 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 136 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 137 17 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 138 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 139 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 140 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 141 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 142 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 143 3PX -0.00135 0.00275 -0.00429 0.00247 0.00007 144 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 145 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 146 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 147 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 148 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 149 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 150 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 151 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 152 18 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 153 2S 0.00042 0.00117 0.00023 0.00015 0.00039 154 19 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 155 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 156 20 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 157 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 158 21 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 159 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 160 22 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 161 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 162 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 163 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 164 2PZ -0.00069 -0.00152 -0.00076 -0.00058 -0.00064 165 3S -0.00057 0.00027 -0.00184 0.00001 -0.00139 166 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 167 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 168 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 169 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 170 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 171 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 172 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 173 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 174 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 175 23 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 176 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 177 2PX -0.00082 -0.00346 0.00193 -0.00084 0.00022 178 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 179 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 180 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 181 3PX -0.00044 -0.00271 0.00153 -0.00093 0.00048 182 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 183 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 184 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 185 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 186 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 187 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 188 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 189 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX 0.00137 0.00135 0.34894 34 2PY -0.00186 -0.00372 -0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 -0.01965 0.39186 36 3S -0.19678 0.28869 -0.04142 0.00160 0.00462 37 3PX 0.00513 -0.00814 0.20157 0.02642 0.03981 38 3PY 0.00719 0.00824 0.02145 0.13271 -0.01205 39 3PZ 0.00797 -0.01693 0.04362 0.00315 0.16554 40 4XX -0.01165 -0.01268 -0.00008 -0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 43 4XY 0.00144 -0.00305 -0.00713 -0.00232 0.00297 44 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 45 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 46 4 C 1S -0.00459 0.00658 -0.00371 -0.01012 -0.00313 47 2S 0.00658 -0.01954 0.00845 0.02795 0.01041 48 2PX -0.00371 0.00845 -0.10395 -0.02503 -0.03146 49 2PY 0.01012 -0.02795 0.02503 0.03608 0.01683 50 2PZ -0.00313 0.01042 -0.03147 -0.01683 -0.05690 51 3S 0.02760 -0.02935 0.01386 0.03316 -0.02658 52 3PX -0.00343 0.00831 -0.09452 -0.02861 -0.04063 53 3PY 0.01020 -0.00626 0.00784 -0.01048 -0.02201 54 3PZ -0.00253 0.00977 -0.02867 -0.01664 -0.04661 55 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 56 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00177 57 4ZZ -0.00044 -0.00001 -0.00073 0.00036 0.00002 58 4XY 0.00018 -0.00039 0.00017 0.00082 0.00109 59 4XZ -0.00002 -0.00047 -0.00135 0.00009 -0.00096 60 4YZ 0.00037 -0.00055 0.00099 0.00066 -0.00217 61 5 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 62 2S -0.01207 0.02472 0.00396 -0.03065 0.06995 63 6 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 64 2S 0.01856 -0.03297 0.02490 -0.00036 -0.09601 65 7 H 1S -0.05974 0.11313 -0.03568 0.26354 -0.01520 66 2S -0.01318 0.02654 -0.02583 0.24292 0.00123 67 8 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00836 68 2S -0.00361 0.01354 -0.02064 -0.02462 -0.02719 69 9 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 70 2S -0.02396 0.03949 0.07419 -0.05501 -0.09016 71 2PX 0.04790 -0.10348 -0.10579 0.09323 0.15609 72 2PY -0.02374 0.04948 0.08844 -0.03186 -0.07090 73 2PZ -0.04592 0.09406 0.13906 -0.08291 -0.13094 74 3S 0.00574 0.02217 0.05713 -0.11779 -0.11983 75 3PX 0.00940 -0.03226 -0.05669 0.04711 0.07740 76 3PY -0.00508 0.00884 0.04982 0.00331 -0.03350 77 3PZ -0.00844 0.03021 0.07259 -0.04276 -0.05938 78 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 79 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 80 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 81 4XY 0.00307 -0.00570 -0.00321 -0.00243 0.00650 82 4XZ 0.00455 -0.00898 -0.00379 0.00623 0.00419 83 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 84 10 H 1S 0.00836 -0.01923 -0.00781 0.00216 0.03479 85 2S 0.01324 -0.02578 0.00587 0.01065 0.08286 86 11 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01467 87 2S 0.01198 -0.02844 -0.06285 0.00792 0.01758 88 12 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 89 2S 0.00482 -0.00915 -0.01152 0.01815 0.01179 90 2PX -0.00233 0.01074 0.01516 -0.00543 -0.01074 91 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 92 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 93 3S -0.00249 -0.01275 0.02497 0.07999 0.03943 94 3PX 0.00056 0.00525 0.01174 -0.00078 -0.01385 95 3PY 0.00694 -0.02183 -0.01114 0.05358 0.01823 96 3PZ -0.00008 -0.00677 -0.00007 0.00805 0.01470 97 4XX 0.00016 -0.00042 0.00365 0.00128 0.00196 98 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 99 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 100 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 101 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 102 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 103 13 H 1S -0.00198 0.00839 0.02437 -0.00437 -0.00381 104 2S -0.00264 0.00790 0.03233 -0.01229 -0.00475 105 14 H 1S -0.00412 0.01082 0.00465 -0.01090 -0.01587 106 2S -0.00541 0.01200 0.00031 -0.02098 -0.02861 107 15 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 110 2PY -0.00231 0.00450 -0.02133 -0.00326 -0.00770 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 -0.00083 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 114 3PY -0.00177 0.00297 -0.02403 -0.00634 -0.01165 115 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00614 -0.01795 0.00239 0.00664 0.00500 125 2PY 0.00131 -0.00281 0.01762 0.01472 0.00876 126 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 127 3S -0.00273 -0.01789 0.00113 0.04084 -0.00820 128 3PX 0.00469 -0.01285 0.00853 0.00807 0.02081 129 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 130 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01175 -0.01513 -0.00318 -0.00713 139 2PX -0.00337 0.00217 -0.09618 -0.03273 -0.05344 140 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 141 2PZ -0.00708 0.00896 -0.08499 -0.02216 -0.05579 142 3S 0.01627 -0.00059 -0.03824 -0.03810 0.00095 143 3PX 0.00364 -0.00783 -0.05824 -0.02307 -0.04996 144 3PY -0.00003 -0.00570 -0.03775 0.00624 -0.02707 145 3PZ 0.00155 0.00701 -0.05985 -0.01612 -0.01993 146 4XX -0.00145 0.00260 -0.00450 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00060 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00199 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00854 -0.01188 155 2S -0.00405 0.00722 -0.03565 -0.01617 -0.03080 156 20 H 1S 0.00589 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04793 0.01064 0.04126 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02779 0.00339 0.00985 160 22 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 161 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 162 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00202 163 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 164 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 165 3S 0.00101 0.00704 -0.01489 -0.00945 0.00560 166 3PX -0.00035 0.00720 0.00157 -0.00442 0.00312 167 3PY -0.00002 0.00141 -0.00584 -0.00675 -0.00124 168 3PZ -0.00184 0.00706 0.00302 0.00182 -0.00072 169 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 170 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 171 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 172 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 173 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 174 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 175 23 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 176 2S 0.00268 -0.00668 0.02196 0.00203 0.00742 177 2PX 0.00889 -0.01757 0.06628 0.01290 0.02472 178 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 179 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02920 180 3S 0.00061 -0.01746 0.05592 0.00874 0.00523 181 3PX 0.00484 -0.01409 0.05226 0.01129 0.01698 182 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 183 3PZ 0.00749 -0.00983 0.05298 0.01507 0.02888 184 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 185 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 186 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 187 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 188 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 189 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 36 37 38 39 40 36 3S 0.29354 37 3PX -0.03135 0.13459 38 3PY -0.00442 0.02086 0.05435 39 3PZ -0.02128 0.05104 0.00138 0.08687 40 4XX -0.01007 -0.00215 -0.00209 -0.00292 0.00127 41 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 43 4XY -0.00191 -0.00336 -0.00167 0.00000 0.00012 44 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 45 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 46 4 C 1S 0.02759 -0.00343 -0.01020 -0.00253 -0.00044 47 2S -0.02935 0.00831 0.00626 0.00977 -0.00028 48 2PX 0.01389 -0.09452 -0.00785 -0.02866 0.00117 49 2PY -0.03316 0.02861 -0.01048 0.01664 -0.00089 50 2PZ -0.02656 -0.04064 0.02200 -0.04661 0.00130 51 3S -0.04354 0.01186 0.00696 -0.00804 0.00016 52 3PX 0.01188 -0.08214 -0.00690 -0.03536 0.00162 53 3PY -0.00697 0.00689 -0.01224 -0.00961 0.00008 54 3PZ -0.00803 -0.03537 0.00961 -0.03040 0.00069 55 4XX 0.00016 0.00162 -0.00008 0.00069 0.00004 56 4YY 0.00058 -0.00113 0.00026 -0.00130 -0.00005 57 4ZZ 0.00039 -0.00100 0.00042 0.00006 0.00011 58 4XY -0.00049 -0.00039 0.00061 0.00089 -0.00008 59 4XZ -0.00045 -0.00136 0.00046 -0.00148 0.00005 60 4YZ -0.00199 0.00057 0.00084 -0.00190 0.00002 61 5 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 62 2S 0.04600 0.00682 -0.01435 0.04556 -0.00094 63 6 H 1S -0.05137 -0.00537 0.00706 -0.01815 0.00274 64 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 65 7 H 1S 0.11156 -0.00248 0.08502 -0.01080 -0.00811 66 2S 0.03260 0.00816 0.07297 0.00333 -0.00547 67 8 H 1S 0.00683 -0.00885 0.00887 -0.00707 0.00003 68 2S 0.01579 -0.02052 0.00300 -0.01989 0.00000 69 9 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 70 2S 0.01380 0.01259 -0.01501 -0.01805 0.00325 71 2PX -0.06879 -0.04388 0.00852 0.05917 0.00835 72 2PY 0.03175 0.03958 -0.01131 -0.02975 0.00373 73 2PZ 0.09340 0.03897 -0.01734 -0.04188 0.00581 74 3S -0.00960 -0.01346 -0.02719 -0.03146 0.00542 75 3PX -0.01393 -0.02374 0.00357 0.02816 0.00302 76 3PY 0.00118 0.02541 -0.00175 -0.00868 0.00205 77 3PZ 0.02438 0.02247 -0.00470 -0.01695 0.00314 78 4XX 0.00362 -0.00668 -0.00209 -0.00403 0.00072 79 4YY -0.00155 0.00045 0.00350 0.00121 -0.00030 80 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 81 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 82 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 83 4YZ 0.00518 0.00285 0.00178 -0.00106 0.00007 84 10 H 1S -0.03973 0.00862 -0.00045 0.01726 -0.00315 85 2S -0.04434 0.02829 0.00503 0.03715 -0.00459 86 11 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 87 2S -0.00441 -0.04469 -0.01397 -0.00202 0.00744 88 12 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 89 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 90 2PX -0.01495 0.01466 0.02170 -0.02705 0.00047 91 2PY -0.02631 -0.01499 0.01262 0.01784 -0.00243 92 2PZ -0.01130 -0.00689 -0.01255 0.01018 -0.00109 93 3S -0.00945 0.02905 0.02681 0.03636 -0.00264 94 3PX -0.01044 0.00962 0.01197 -0.01674 -0.00002 95 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 96 3PZ -0.00764 -0.00018 -0.00303 0.01048 -0.00061 97 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 98 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 99 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 100 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 101 4XZ 0.00067 0.00003 0.00076 -0.00127 0.00006 102 4YZ 0.00239 0.00205 -0.00053 -0.00114 0.00022 103 13 H 1S -0.00715 0.02215 0.00996 -0.01260 -0.00032 104 2S -0.00385 0.02883 0.00251 -0.01210 -0.00043 105 14 H 1S 0.01434 -0.00147 0.00439 -0.00935 0.00148 106 2S 0.01288 -0.01138 0.00184 -0.01853 0.00239 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 110 2PY 0.01392 -0.01393 0.00028 -0.01122 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00692 -0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 0.00249 -0.00283 -0.00001 114 3PY 0.00332 -0.01832 -0.00133 -0.01093 0.00026 115 3PZ -0.00744 0.00652 0.00362 0.00588 0.00012 116 4XX -0.00272 0.00166 0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00259 0.00024 123 2S -0.00263 0.00729 0.00026 0.00498 -0.00030 124 2PX 0.00496 0.01484 -0.01266 -0.00067 0.00127 125 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 126 2PZ -0.00919 0.02574 -0.00905 -0.00178 0.00139 127 3S -0.00974 0.00298 0.00289 -0.00038 0.00013 128 3PX 0.00119 0.01712 -0.00775 0.00678 0.00034 129 3PY -0.00633 -0.01234 0.00361 -0.00139 0.00014 130 3PZ -0.00801 0.01411 -0.00453 -0.00697 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00003 0.00140 0.00539 -0.00117 138 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00328 -0.06340 -0.00958 -0.04566 0.00413 140 2PY -0.00311 -0.01665 0.00035 -0.02344 0.00260 141 2PZ 0.03657 -0.06052 -0.02168 -0.04284 0.00356 142 3S 0.01384 -0.01594 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04196 -0.00784 -0.03717 0.00353 144 3PY -0.00071 -0.02789 -0.00033 -0.02218 0.00196 145 3PZ 0.01977 -0.03871 -0.01251 -0.02312 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03644 0.00298 -0.02163 0.00129 156 20 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 157 2S -0.03276 0.04295 0.01626 0.02356 -0.00068 158 21 H 1S -0.01619 0.00530 0.01053 0.00920 0.00061 159 2S -0.02883 0.01287 0.01947 0.01837 0.00067 160 22 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 162 2PX -0.01281 -0.00674 0.01517 -0.00523 0.00028 163 2PY -0.00840 -0.00805 -0.00076 -0.00886 0.00028 164 2PZ -0.00222 -0.00040 0.01151 0.00887 -0.00064 165 3S -0.00785 -0.01129 0.00440 0.00202 -0.00003 166 3PX -0.00780 -0.00337 0.01144 0.00045 -0.00008 167 3PY -0.00526 -0.00638 -0.00116 -0.00584 0.00023 168 3PZ -0.00102 -0.00407 0.00956 0.00421 -0.00059 169 4XX -0.00078 0.00131 0.00004 0.00027 0.00006 170 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 171 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 172 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 173 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 174 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 175 23 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 176 2S 0.00391 0.00682 -0.00694 0.01294 -0.00007 177 2PX -0.04868 0.04552 0.02805 0.03115 0.00328 178 2PY -0.02109 -0.01180 -0.00719 0.01288 0.00016 179 2PZ -0.09211 0.03825 0.05303 0.04297 0.00251 180 3S -0.02043 0.02385 -0.00110 0.02508 -0.00019 181 3PX -0.04105 0.03456 0.02403 0.02364 0.00191 182 3PY -0.00960 -0.01157 -0.00613 0.00743 -0.00012 183 3PZ -0.06529 0.03393 0.03855 0.03638 0.00158 184 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 185 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 186 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 187 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 188 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 189 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ 0.00034 0.00007 -0.00002 0.00090 45 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 46 4 C 1S -0.00079 -0.00044 -0.00018 -0.00002 -0.00037 47 2S 0.00055 -0.00001 0.00039 -0.00047 0.00055 48 2PX -0.00141 -0.00073 -0.00017 -0.00135 -0.00099 49 2PY 0.00117 -0.00036 0.00082 -0.00009 0.00066 50 2PZ -0.00177 0.00002 -0.00109 -0.00096 0.00217 51 3S 0.00058 0.00039 0.00050 -0.00045 0.00199 52 3PX -0.00113 -0.00100 0.00039 -0.00136 -0.00057 53 3PY -0.00026 -0.00042 0.00061 -0.00046 0.00084 54 3PZ -0.00130 0.00006 -0.00089 -0.00148 0.00190 55 4XX -0.00005 0.00011 0.00008 0.00005 -0.00002 56 4YY 0.00037 -0.00018 -0.00010 0.00001 -0.00011 57 4ZZ -0.00018 0.00007 0.00000 0.00011 0.00007 58 4XY 0.00010 0.00000 -0.00018 0.00011 0.00008 59 4XZ 0.00001 0.00011 -0.00011 0.00039 0.00003 60 4YZ 0.00011 -0.00007 0.00008 -0.00003 -0.00021 61 5 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 62 2S -0.00366 0.00154 -0.00001 0.00003 0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 64 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 65 7 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 66 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 67 8 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 68 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 69 9 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 70 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 71 2PX 0.00282 -0.00375 0.00337 0.00314 -0.00632 72 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 73 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 74 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 75 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 76 3PY -0.00365 0.00115 0.00156 -0.00312 -0.00078 77 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 78 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 79 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 80 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 81 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 82 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 83 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 84 10 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 85 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 86 11 H 1S -0.00239 -0.00292 0.00078 -0.00298 -0.00156 87 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 88 12 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 89 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 90 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 91 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 92 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 93 3S 0.00575 -0.00201 -0.00198 0.00035 0.00156 94 3PX 0.00022 0.00031 0.00015 0.00028 -0.00036 95 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00195 96 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 97 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 98 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 99 4ZZ -0.00023 0.00002 0.00012 -0.00004 -0.00014 100 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 101 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 102 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 103 13 H 1S -0.00102 0.00150 0.00086 0.00039 -0.00054 104 2S -0.00202 0.00252 0.00114 0.00120 -0.00035 105 14 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 106 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00209 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00002 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00197 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 161 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 162 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 163 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 164 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 165 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 166 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 167 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 168 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 169 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 170 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 171 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 172 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 173 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 175 23 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 176 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 177 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 178 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 179 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 180 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 181 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 182 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 183 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 184 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 185 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 186 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 187 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 188 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 189 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 46 47 48 49 50 46 4 C 1S 2.05493 47 2S -0.06108 0.32600 48 2PX 0.00137 0.00135 0.34895 49 2PY 0.00186 0.00372 0.01260 0.41139 50 2PZ -0.00409 0.00570 -0.03323 0.01966 0.39186 51 3S -0.19677 0.28869 -0.04142 -0.00160 0.00462 52 3PX 0.00513 -0.00814 0.20156 -0.02642 0.03981 53 3PY -0.00719 -0.00824 -0.02145 0.13271 0.01204 54 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 55 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 56 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 57 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 58 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 59 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 60 4YZ -0.00106 0.00231 -0.00357 0.00096 0.01163 61 5 H 1S 0.01303 -0.02811 0.00994 -0.00382 -0.04387 62 2S 0.01856 -0.03297 0.02491 0.00037 -0.09600 63 6 H 1S -0.00745 0.01733 0.00072 0.01537 0.03355 64 2S -0.01207 0.02472 0.00395 0.03065 0.06995 65 7 H 1S -0.00248 0.00754 -0.00732 0.00905 -0.00837 66 2S -0.00361 0.01354 -0.02064 0.02463 -0.02720 67 8 H 1S -0.05974 0.11313 -0.03569 -0.26354 -0.01522 68 2S -0.01318 0.02654 -0.02584 -0.24292 0.00121 69 9 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 70 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 71 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 72 2PY -0.01008 0.02605 0.02638 0.03533 -0.01528 73 2PZ 0.00332 -0.00980 -0.00895 -0.00623 0.01170 74 3S -0.00249 -0.01275 0.02497 -0.07999 0.03943 75 3PX 0.00056 0.00525 0.01175 0.00077 -0.01383 76 3PY -0.00694 0.02183 0.01114 0.05357 -0.01823 77 3PZ -0.00008 -0.00678 -0.00009 -0.00806 0.01469 78 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 79 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 80 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 81 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 82 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 83 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 84 10 H 1S -0.00412 0.01081 0.00464 0.01089 -0.01587 85 2S -0.00540 0.01200 0.00029 0.02098 -0.02861 86 11 H 1S -0.00199 0.00839 0.02438 0.00437 -0.00382 87 2S -0.00265 0.00790 0.03233 0.01230 -0.00477 88 12 C 1S 0.01244 -0.02357 -0.03607 -0.02997 0.04416 89 2S -0.02396 0.03949 0.07420 0.05501 -0.09016 90 2PX 0.04791 -0.10349 -0.10582 -0.09325 0.15609 91 2PY 0.02375 -0.04948 -0.08845 -0.03187 0.07091 92 2PZ -0.04592 0.09405 0.13905 0.08290 -0.13091 93 3S 0.00574 0.02216 0.05715 0.11779 -0.11981 94 3PX 0.00940 -0.03227 -0.05670 -0.04712 0.07740 95 3PY 0.00508 -0.00884 -0.04982 0.00331 0.03350 96 3PZ -0.00844 0.03021 0.07258 0.04276 -0.05936 97 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 98 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 99 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 100 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 101 4XZ 0.00455 -0.00898 -0.00380 -0.00623 0.00419 102 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 103 13 H 1S 0.00784 -0.02317 -0.02370 -0.00467 0.01466 104 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01756 105 14 H 1S 0.00836 -0.01923 -0.00782 -0.00216 0.03479 106 2S 0.01324 -0.02578 0.00585 -0.01065 0.08285 107 15 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00450 0.02133 -0.00326 0.00770 111 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00542 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00297 0.02403 -0.00634 0.01165 115 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 123 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 124 2PX -0.00337 0.00217 -0.09617 0.03274 -0.05344 125 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 126 2PZ -0.00708 0.00896 -0.08499 0.02217 -0.05580 127 3S 0.01627 -0.00059 -0.03823 0.03809 0.00096 128 3PX 0.00364 -0.00783 -0.05824 0.02308 -0.04996 129 3PY 0.00003 0.00570 0.03775 0.00623 0.02707 130 3PZ 0.00155 0.00701 -0.05985 0.01613 -0.01994 131 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 132 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 133 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 134 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 135 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 136 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 137 17 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 138 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 139 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 140 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 141 2PZ 0.00598 -0.01530 0.01206 -0.00694 0.00835 142 3S -0.00273 -0.01789 0.00114 -0.04083 -0.00820 143 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02081 144 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 145 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 146 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 147 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 148 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 149 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 150 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 151 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 152 18 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 0.00334 -0.00851 154 19 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 155 2S 0.00655 -0.01226 0.04792 -0.01065 0.04126 156 20 H 1S -0.00232 0.00538 -0.01953 0.00855 -0.01188 157 2S -0.00405 0.00722 -0.03566 0.01618 -0.03080 158 21 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 160 22 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 161 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 162 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 163 2PY -0.00038 -0.00094 0.00085 -0.00424 0.00146 164 2PZ 0.00866 -0.01317 0.06209 -0.01558 0.02921 165 3S 0.00061 -0.01746 0.05591 -0.00874 0.00523 166 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 167 3PY 0.00011 -0.00345 0.00650 -0.00475 0.00072 168 3PZ 0.00749 -0.00983 0.05298 -0.01507 0.02888 169 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 170 4YY 0.00025 0.00059 0.00046 -0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 172 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 173 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 174 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 175 23 O 1S 0.00002 -0.00146 0.00291 -0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 177 2PX -0.00122 0.00718 -0.00222 0.00519 -0.00201 178 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 179 2PZ -0.00102 0.00620 0.00801 -0.00389 0.00418 180 3S 0.00101 0.00704 -0.01489 0.00945 0.00560 181 3PX -0.00035 0.00720 0.00158 0.00442 0.00312 182 3PY 0.00002 -0.00141 0.00583 -0.00675 0.00124 183 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 187 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 188 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 189 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 51 52 53 54 55 51 3S 0.29354 52 3PX -0.03134 0.13458 53 3PY 0.00442 -0.02086 0.05435 54 3PZ -0.02128 0.05105 -0.00139 0.08688 55 4XX -0.01007 -0.00215 0.00209 -0.00293 0.00127 56 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 57 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 58 4XY 0.00191 0.00336 -0.00167 0.00000 -0.00012 59 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 60 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 61 5 H 1S -0.05137 -0.00536 -0.00706 -0.01816 0.00274 62 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 64 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 65 7 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 66 2S 0.01579 -0.02052 -0.00299 -0.01989 0.00000 67 8 H 1S 0.11157 -0.00248 -0.08502 -0.01081 -0.00811 68 2S 0.03261 0.00816 -0.07297 0.00333 -0.00547 69 9 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 70 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 71 2PX -0.01493 0.01466 -0.02169 -0.02705 0.00047 72 2PY 0.02630 0.01498 0.01261 -0.01785 0.00244 73 2PZ -0.01128 -0.00689 0.01256 0.01018 -0.00109 74 3S -0.00944 0.02906 -0.02681 0.03637 -0.00265 75 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 76 3PY 0.01953 0.00004 0.01613 -0.01327 0.00159 77 3PZ -0.00763 -0.00019 0.00304 0.01047 -0.00061 78 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 79 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 80 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 81 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 82 4XZ 0.00067 0.00002 -0.00076 -0.00127 0.00006 83 4YZ -0.00238 -0.00205 -0.00053 0.00114 -0.00022 84 10 H 1S 0.01433 -0.00149 -0.00439 -0.00934 0.00148 85 2S 0.01286 -0.01140 -0.00184 -0.01853 0.00239 86 11 H 1S -0.00713 0.02215 -0.00996 -0.01260 -0.00032 87 2S -0.00383 0.02883 -0.00250 -0.01211 -0.00043 88 12 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 89 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 90 2PX -0.06880 -0.04389 -0.00853 0.05917 0.00835 91 2PY -0.03175 -0.03957 -0.01131 0.02975 -0.00373 92 2PZ 0.09340 0.03897 0.01734 -0.04187 0.00582 93 3S -0.00960 -0.01345 0.02719 -0.03145 0.00542 94 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00302 95 3PY -0.00118 -0.02541 -0.00175 0.00868 -0.00205 96 3PZ 0.02438 0.02246 0.00470 -0.01694 0.00314 97 4XX 0.00363 -0.00668 0.00209 -0.00403 0.00072 98 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 99 4ZZ -0.00028 0.00567 0.00006 0.00431 -0.00057 100 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 101 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 102 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 103 13 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 104 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 105 14 H 1S -0.03973 0.00861 0.00045 0.01725 -0.00315 106 2S -0.04434 0.02827 -0.00503 0.03714 -0.00458 107 15 C 1S -0.00368 0.00193 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 110 2PY -0.01392 0.01393 0.00028 0.01122 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00332 0.01832 -0.00133 0.01093 -0.00026 115 3PZ -0.00744 0.00652 -0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00126 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 C 1S 0.00644 -0.00004 -0.00140 0.00539 -0.00117 123 2S -0.00116 -0.00216 0.00541 -0.00889 0.00203 124 2PX -0.00328 -0.06339 0.00958 -0.04567 0.00413 125 2PY 0.00310 0.01665 0.00035 0.02345 -0.00259 126 2PZ 0.03656 -0.06052 0.02168 -0.04286 0.00356 127 3S 0.01384 -0.01593 0.01741 -0.01386 0.00247 128 3PX -0.00397 -0.04196 0.00784 -0.03718 0.00353 129 3PY 0.00071 0.02789 -0.00033 0.02218 -0.00196 130 3PZ 0.01977 -0.03871 0.01251 -0.02313 0.00187 131 4XX 0.00639 -0.00377 0.00275 -0.00391 -0.00016 132 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 133 4ZZ -0.00389 0.00145 -0.00224 0.00186 0.00014 134 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 135 4XZ 0.00235 -0.00458 0.00115 -0.00211 -0.00007 136 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 137 17 C 1S -0.00191 -0.00291 -0.00119 -0.00259 0.00024 138 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 139 2PX 0.00497 0.01485 0.01266 -0.00068 0.00127 140 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 141 2PZ -0.00918 0.02574 0.00905 -0.00178 0.00139 142 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 143 3PX 0.00120 0.01712 0.00775 0.00678 0.00033 144 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 145 3PZ -0.00800 0.01411 0.00454 -0.00698 0.00142 146 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 147 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 148 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 149 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 150 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 151 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 152 18 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00651 0.01474 -0.00777 -0.00056 154 19 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 155 2S -0.03276 0.04294 -0.01626 0.02357 -0.00068 156 20 H 1S 0.00795 -0.02138 -0.00249 -0.01045 0.00033 157 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02884 0.01287 -0.01947 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 161 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 162 2PX -0.04868 0.04551 -0.02806 0.03116 0.00328 163 2PY 0.02110 0.01179 -0.00719 -0.01289 -0.00016 164 2PZ -0.09211 0.03825 -0.05303 0.04298 0.00250 165 3S -0.02042 0.02385 0.00111 0.02508 -0.00019 166 3PX -0.04105 0.03456 -0.02404 0.02365 0.00191 167 3PY 0.00961 0.01157 -0.00613 -0.00743 0.00012 168 3PZ -0.06529 0.03393 -0.03855 0.03639 0.00158 169 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 171 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 172 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 173 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 174 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 175 23 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 177 2PX -0.01282 -0.00674 -0.01517 -0.00522 0.00028 178 2PY 0.00840 0.00804 -0.00076 0.00885 -0.00028 179 2PZ -0.00223 -0.00040 -0.01151 0.00888 -0.00064 180 3S -0.00785 -0.01129 -0.00441 0.00202 -0.00003 181 3PX -0.00782 -0.00337 -0.01144 0.00046 -0.00008 182 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 183 3PZ -0.00103 -0.00407 -0.00956 0.00421 -0.00059 184 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 187 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 188 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 189 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00083 0.00134 58 4XY 0.00016 -0.00014 0.00038 59 4XZ 0.00034 0.00007 0.00002 0.00090 60 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 61 5 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 62 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 63 6 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 64 2S -0.00367 0.00154 0.00001 0.00002 -0.00036 65 7 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 66 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 67 8 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 68 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 69 9 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 70 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 71 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 72 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 73 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 74 3S 0.00575 -0.00201 0.00198 0.00035 -0.00156 75 3PX 0.00023 0.00032 -0.00015 0.00028 0.00036 76 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 77 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 78 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 79 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 80 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 81 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 82 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 83 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 84 10 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 85 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 86 11 H 1S -0.00102 0.00149 -0.00087 0.00039 0.00054 87 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 88 12 C 1S 0.00156 -0.00143 -0.00239 0.00437 0.00280 89 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 90 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 91 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 92 2PZ -0.00290 -0.00993 0.00553 -0.00345 -0.00441 93 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 94 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 95 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 96 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 97 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 98 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 99 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 100 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 101 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 102 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 103 13 H 1S -0.00238 -0.00292 -0.00078 -0.00297 0.00156 104 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 105 14 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 106 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 123 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 124 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 125 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 126 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 127 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 128 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 129 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 130 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 131 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 132 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 133 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 134 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 135 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 136 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 137 17 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 138 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 139 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 140 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 141 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 142 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 143 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 144 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 145 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 146 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 147 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 148 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 149 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 150 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 151 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 152 18 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 153 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 154 19 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 155 2S -0.00045 0.00205 0.00066 0.00206 0.00100 156 20 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 157 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 158 21 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 159 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 160 22 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 161 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 162 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 163 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 164 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 165 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 166 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 167 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 168 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 169 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 170 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 171 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 172 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 173 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 174 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 176 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 177 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 178 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 179 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 180 3S 0.00004 0.00037 0.00019 0.00034 0.00034 181 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 182 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 183 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 184 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 185 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 186 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 187 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 188 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 189 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 H 1S -0.00954 -0.01804 -0.02322 -0.02695 0.21689 66 2S -0.02017 -0.02680 -0.02780 -0.03281 0.17480 67 8 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00167 68 2S -0.02780 -0.03281 -0.02017 -0.02680 -0.00097 69 9 C 1S -0.00076 -0.00031 -0.00724 -0.00969 0.01192 70 2S 0.00121 0.00002 0.01592 0.02215 -0.02350 71 2PX -0.00236 0.00181 -0.02366 -0.04596 0.02590 72 2PY -0.00106 -0.00123 0.01141 0.01667 -0.03151 73 2PZ 0.00145 -0.00429 0.02600 0.05317 -0.02255 74 3S 0.00394 0.00086 0.04112 0.05161 -0.07034 75 3PX -0.00101 0.00221 -0.02444 -0.03546 0.02243 76 3PY -0.00013 0.00083 0.01411 0.01672 -0.00897 77 3PZ -0.00072 -0.00433 0.01728 0.03123 -0.01991 78 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00107 79 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00654 80 4ZZ 0.00081 0.00188 -0.00217 -0.00316 -0.00226 81 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00353 82 4XZ -0.00019 -0.00024 0.00042 -0.00063 0.00070 83 4YZ -0.00072 -0.00174 0.00069 0.00166 0.00328 84 10 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.01313 85 2S 0.00687 0.01666 -0.02202 -0.03595 -0.01111 86 11 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00866 87 2S 0.00029 -0.00060 0.00012 -0.00455 -0.00561 88 12 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00735 89 2S 0.01592 0.02215 0.00122 0.00002 0.01455 90 2PX -0.02367 -0.04597 -0.00236 0.00181 -0.00327 91 2PY -0.01142 -0.01668 0.00106 0.00123 0.03619 92 2PZ 0.02600 0.05317 0.00145 -0.00429 0.00280 93 3S 0.04112 0.05160 0.00394 0.00086 0.04866 94 3PX -0.02444 -0.03546 -0.00100 0.00221 0.00061 95 3PY -0.01411 -0.01672 0.00013 -0.00083 0.03681 96 3PZ 0.01727 0.03123 -0.00072 -0.00433 0.00266 97 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00016 98 4YY 0.00006 -0.00009 -0.00007 -0.00031 -0.00012 99 4ZZ -0.00217 -0.00316 0.00081 0.00187 -0.00079 100 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00162 101 4XZ 0.00043 -0.00063 -0.00019 -0.00024 -0.00031 102 4YZ -0.00069 -0.00166 0.00072 0.00174 -0.00123 103 13 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00553 104 2S 0.00013 -0.00455 0.00028 -0.00060 -0.01238 105 14 H 1S -0.00920 -0.02129 0.00337 0.00973 -0.00710 106 2S -0.02202 -0.03594 0.00687 0.01666 -0.01349 107 15 C 1S -0.00011 0.00008 -0.00011 0.00008 0.00010 108 2S -0.00046 -0.00106 -0.00046 -0.00106 -0.00067 109 2PX 0.00046 -0.00132 0.00046 -0.00132 0.00114 110 2PY -0.00124 -0.00019 0.00124 0.00019 0.00163 111 2PZ -0.00164 0.00139 -0.00164 0.00139 0.00106 112 3S 0.00059 -0.00065 0.00059 -0.00064 -0.00023 113 3PX 0.00267 0.00264 0.00267 0.00264 0.00044 114 3PY -0.00270 -0.00379 0.00270 0.00379 -0.00108 115 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00048 116 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00008 117 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00007 118 4ZZ 0.00009 -0.00007 0.00009 -0.00007 0.00010 119 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00008 120 4XZ -0.00029 0.00016 -0.00029 0.00016 -0.00028 121 4YZ 0.00048 -0.00036 -0.00048 0.00036 -0.00034 122 16 C 1S -0.00020 -0.00032 0.00002 -0.00006 -0.00158 123 2S 0.00178 0.00115 -0.00081 -0.00124 0.00237 124 2PX 0.00449 0.01194 0.00140 -0.00782 -0.00430 125 2PY -0.00132 -0.00115 -0.00105 -0.00046 0.00874 126 2PZ 0.00415 0.00746 -0.00024 -0.00694 -0.00434 127 3S -0.00487 -0.00908 0.00819 0.01022 0.01882 128 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.00227 129 3PY -0.00725 -0.01081 0.00425 0.00992 0.00882 130 3PZ -0.00468 -0.00448 0.00481 0.00221 -0.00334 131 4XX 0.00094 0.00039 0.00001 -0.00018 -0.00027 132 4YY -0.00008 -0.00004 0.00001 -0.00014 0.00011 133 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.00015 134 4XY -0.00001 -0.00063 0.00040 0.00092 -0.00109 135 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00041 136 4YZ 0.00014 -0.00044 0.00037 0.00057 -0.00054 137 17 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.00351 138 2S -0.00081 -0.00124 0.00178 0.00115 -0.00613 139 2PX 0.00140 -0.00782 0.00448 0.01194 -0.01582 140 2PY 0.00105 0.00046 0.00132 0.00115 -0.01298 141 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00548 142 3S 0.00819 0.01022 -0.00487 -0.00908 -0.02333 143 3PX -0.00087 -0.00998 0.01026 0.01681 -0.01586 144 3PY -0.00425 -0.00992 0.00725 0.01081 0.00394 145 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00445 146 4XX 0.00001 -0.00018 0.00094 0.00039 0.00013 147 4YY 0.00001 -0.00014 -0.00008 -0.00004 0.00115 148 4ZZ -0.00010 0.00003 -0.00042 0.00006 -0.00051 149 4XY -0.00040 -0.00092 0.00001 0.00063 0.00130 150 4XZ -0.00019 -0.00060 0.00034 0.00061 0.00029 151 4YZ -0.00037 -0.00057 -0.00014 0.00044 0.00132 152 18 H 1S 0.00013 0.00040 0.00013 0.00040 0.00047 153 2S 0.00523 0.00336 0.00523 0.00336 0.00051 154 19 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.00200 155 2S -0.00887 -0.01223 0.00406 0.00957 -0.00474 156 20 H 1S 0.00126 0.00342 -0.00203 -0.00328 -0.00755 157 2S 0.00406 0.00957 -0.00887 -0.01223 -0.00284 158 21 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00109 159 2S -0.00258 0.00181 -0.00258 0.00182 -0.00069 160 22 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00034 161 2S -0.00406 -0.00094 0.00104 0.00232 -0.00088 162 2PX -0.00787 0.00138 -0.00036 0.00181 -0.00065 163 2PY 0.00129 -0.00569 -0.00029 0.00247 -0.00349 164 2PZ -0.01335 0.00826 -0.00077 -0.00436 0.00569 165 3S 0.00048 0.00858 -0.00178 -0.00258 -0.00296 166 3PX -0.00364 0.00378 -0.00173 -0.00070 -0.00011 167 3PY 0.00134 -0.00261 -0.00055 0.00096 -0.00390 168 3PZ -0.01084 0.00332 -0.00012 -0.00156 0.00487 169 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00010 170 4YY -0.00052 -0.00103 0.00012 0.00029 0.00003 171 4ZZ 0.00005 -0.00066 0.00016 0.00056 0.00005 172 4XY -0.00015 0.00023 -0.00010 -0.00003 0.00015 173 4XZ 0.00039 0.00027 -0.00005 -0.00015 -0.00001 174 4YZ -0.00060 0.00033 0.00007 -0.00010 -0.00004 175 23 O 1S -0.00024 -0.00051 0.00130 -0.00056 0.00125 176 2S 0.00104 0.00232 -0.00406 -0.00094 -0.00261 177 2PX -0.00036 0.00181 -0.00787 0.00138 -0.00526 178 2PY 0.00029 -0.00247 -0.00129 0.00569 -0.00239 179 2PZ -0.00078 -0.00436 -0.01335 0.00826 -0.00185 180 3S -0.00178 -0.00258 0.00047 0.00858 -0.00517 181 3PX -0.00173 -0.00070 -0.00364 0.00378 -0.00311 182 3PY 0.00055 -0.00096 -0.00134 0.00261 -0.00103 183 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00062 184 4XX 0.00000 -0.00020 -0.00012 0.00019 -0.00048 185 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00063 186 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00014 187 4XY 0.00010 0.00003 0.00015 -0.00023 0.00034 188 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00032 189 4YZ -0.00007 0.00010 0.00060 -0.00033 0.00055 66 67 68 69 70 66 2S 0.16312 67 8 H 1S -0.00097 0.21689 68 2S -0.00327 0.17480 0.16312 69 9 C 1S 0.01495 -0.00735 -0.00920 2.05093 70 2S -0.02651 0.01455 0.01851 -0.05356 0.30675 71 2PX 0.05280 -0.00327 -0.01492 -0.00216 0.00247 72 2PY -0.05872 -0.03619 -0.05934 -0.00197 0.00049 73 2PZ -0.04427 0.00280 0.01379 0.00106 -0.00015 74 3S -0.07135 0.04866 0.05329 -0.18822 0.28344 75 3PX 0.03188 0.00062 -0.00390 0.00084 0.00408 76 3PY -0.01736 -0.03681 -0.04916 0.00045 0.00297 77 3PZ -0.02753 0.00266 0.00733 0.00065 -0.00479 78 4XX -0.00228 -0.00016 0.00001 -0.01716 -0.00165 79 4YY 0.00714 -0.00012 0.00026 -0.01550 -0.00526 80 4ZZ -0.00258 -0.00078 -0.00199 -0.01720 -0.00155 81 4XY -0.00143 -0.00162 -0.00254 -0.00095 0.00184 82 4XZ 0.00284 -0.00031 -0.00110 -0.00087 0.00221 83 4YZ 0.00149 0.00123 0.00178 0.00108 -0.00202 84 10 H 1S -0.00817 -0.00709 -0.01833 -0.05232 0.10153 85 2S -0.00322 -0.01348 -0.02633 -0.00563 0.02059 86 11 H 1S -0.00364 -0.00554 -0.01301 -0.05287 0.10266 87 2S -0.00187 -0.01239 -0.01781 -0.00681 0.02188 88 12 C 1S -0.00920 0.01192 0.01495 0.01005 -0.01959 89 2S 0.01851 -0.02350 -0.02651 -0.01959 0.03093 90 2PX -0.01493 0.02591 0.05281 0.00333 -0.00748 91 2PY 0.05934 0.03151 0.05872 -0.06220 0.12851 92 2PZ 0.01379 -0.02255 -0.04426 -0.00194 0.00416 93 3S 0.05329 -0.07034 -0.07134 0.00743 0.01043 94 3PX -0.00391 0.02243 0.03189 0.00123 -0.00547 95 3PY 0.04916 0.00898 0.01736 -0.01339 0.04076 96 3PZ 0.00733 -0.01991 -0.02752 -0.00141 0.00468 97 4XX 0.00001 -0.00107 -0.00228 0.00213 -0.00499 98 4YY 0.00026 0.00654 0.00714 -0.00691 0.01194 99 4ZZ -0.00199 -0.00226 -0.00258 0.00191 -0.00471 100 4XY 0.00254 0.00353 0.00143 -0.00027 0.00034 101 4XZ -0.00110 0.00070 0.00284 0.00003 -0.00021 102 4YZ -0.00178 -0.00328 -0.00149 0.00016 -0.00014 103 13 H 1S -0.01301 -0.00866 -0.00363 0.00849 -0.02092 104 2S -0.01780 -0.00560 -0.00186 0.01082 -0.02314 105 14 H 1S -0.01833 -0.01313 -0.00818 0.00750 -0.01927 106 2S -0.02634 -0.01112 -0.00323 0.00827 -0.01896 107 15 C 1S 0.00086 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00313 -0.00066 -0.00313 0.00146 -0.00316 109 2PX -0.00343 0.00114 -0.00343 0.00150 -0.00258 110 2PY -0.00631 -0.00163 0.00631 0.00098 -0.00132 111 2PZ 0.00331 0.00106 0.00331 -0.00051 0.00143 112 3S -0.00303 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00209 0.00044 -0.00209 -0.00085 0.00243 114 3PY -0.00436 0.00108 0.00436 0.00014 -0.00061 115 3PZ 0.00068 -0.00048 0.00068 -0.00081 0.00134 116 4XX -0.00033 -0.00008 -0.00033 -0.00030 0.00069 117 4YY 0.00029 0.00007 0.00029 0.00022 -0.00059 118 4ZZ 0.00030 0.00010 0.00030 -0.00011 0.00020 119 4XY -0.00018 -0.00008 0.00018 0.00013 0.00007 120 4XZ -0.00021 -0.00028 -0.00021 -0.00006 0.00001 121 4YZ 0.00030 0.00034 -0.00030 0.00009 -0.00026 122 16 C 1S -0.00290 0.00351 0.00300 -0.00111 0.00217 123 2S 0.00462 -0.00613 -0.00426 0.00181 -0.00414 124 2PX 0.00196 -0.01582 -0.02177 0.00869 -0.01777 125 2PY 0.01591 0.01298 0.01746 -0.00054 0.00136 126 2PZ 0.00488 -0.00548 -0.01240 0.00636 -0.01399 127 3S 0.02529 -0.02333 -0.02506 0.00591 -0.00784 128 3PX 0.00329 -0.01586 -0.01980 0.00659 -0.01730 129 3PY 0.00984 -0.00394 -0.00221 -0.00087 0.00302 130 3PZ 0.00171 -0.00445 -0.00895 0.00574 -0.00704 131 4XX 0.00020 0.00013 -0.00085 -0.00012 0.00019 132 4YY 0.00003 0.00115 0.00170 0.00005 0.00008 133 4ZZ -0.00073 -0.00051 -0.00047 -0.00043 0.00076 134 4XY -0.00139 -0.00129 -0.00010 0.00017 -0.00072 135 4XZ 0.00109 0.00029 -0.00036 0.00013 -0.00013 136 4YZ -0.00106 -0.00132 -0.00092 0.00020 -0.00039 137 17 C 1S 0.00299 -0.00158 -0.00290 -0.00252 0.00388 138 2S -0.00426 0.00237 0.00462 0.00480 -0.00791 139 2PX -0.02177 -0.00430 0.00196 0.00742 -0.02077 140 2PY -0.01746 -0.00874 -0.01591 0.00329 -0.00691 141 2PZ -0.01240 -0.00434 0.00488 0.00118 -0.00214 142 3S -0.02506 0.01882 0.02528 0.00752 -0.01862 143 3PX -0.01979 -0.00227 0.00329 0.00620 -0.00786 144 3PY 0.00221 -0.00882 -0.00984 0.00413 -0.00703 145 3PZ -0.00895 -0.00334 0.00171 0.00045 -0.00999 146 4XX -0.00085 -0.00027 0.00021 -0.00102 0.00157 147 4YY 0.00170 0.00011 0.00003 0.00005 -0.00062 148 4ZZ -0.00047 -0.00015 -0.00073 -0.00016 -0.00010 149 4XY 0.00010 0.00109 0.00139 -0.00019 0.00037 150 4XZ -0.00036 0.00042 0.00109 0.00002 -0.00007 151 4YZ 0.00092 0.00054 0.00106 -0.00076 0.00131 152 18 H 1S 0.00154 0.00047 0.00154 0.00011 0.00011 153 2S 0.00165 0.00051 0.00165 -0.00052 0.00168 154 19 H 1S -0.00900 -0.00755 -0.00513 -0.00055 0.00176 155 2S -0.01453 -0.00284 0.00157 -0.00210 0.00548 156 20 H 1S -0.00513 -0.00200 -0.00900 0.00421 -0.00921 157 2S 0.00157 -0.00474 -0.01453 0.00015 -0.00447 158 21 H 1S -0.00100 -0.00109 -0.00100 -0.00114 0.00218 159 2S -0.00061 -0.00069 -0.00061 -0.00345 0.00717 160 22 O 1S 0.00124 0.00125 -0.00309 0.00015 0.00042 161 2S -0.00302 -0.00261 0.00678 -0.00021 -0.00070 162 2PX -0.00815 -0.00526 -0.00002 -0.00393 0.00729 163 2PY -0.00103 0.00239 -0.01304 -0.00083 -0.00074 164 2PZ -0.00003 -0.00185 0.00161 -0.00361 0.00760 165 3S -0.00582 -0.00517 0.01142 -0.00062 -0.00499 166 3PX -0.00565 -0.00311 0.00016 -0.00366 0.00589 167 3PY -0.00233 0.00103 -0.00824 -0.00033 -0.00159 168 3PZ -0.00050 0.00062 0.00427 -0.00369 0.00831 169 4XX 0.00025 -0.00048 -0.00078 0.00027 -0.00037 170 4YY -0.00002 0.00063 -0.00041 0.00008 0.00010 171 4ZZ -0.00007 0.00014 0.00015 -0.00004 0.00041 172 4XY 0.00003 -0.00034 -0.00006 -0.00015 0.00024 173 4XZ 0.00015 0.00032 -0.00008 0.00001 0.00003 174 4YZ -0.00035 -0.00055 -0.00024 0.00000 0.00006 175 23 O 1S -0.00309 0.00034 0.00124 0.00044 -0.00157 176 2S 0.00678 -0.00088 -0.00302 -0.00137 0.00300 177 2PX -0.00002 -0.00065 -0.00815 -0.00296 0.01008 178 2PY 0.01304 0.00349 0.00103 -0.00165 -0.00188 179 2PZ 0.00161 0.00569 -0.00002 0.00003 -0.00152 180 3S 0.01142 -0.00296 -0.00582 -0.00055 0.01055 181 3PX 0.00016 -0.00011 -0.00565 -0.00206 0.00959 182 3PY 0.00824 0.00390 0.00233 -0.00172 -0.00105 183 3PZ 0.00427 0.00487 -0.00050 -0.00059 -0.00081 184 4XX -0.00078 -0.00010 0.00025 0.00012 -0.00090 185 4YY -0.00041 0.00003 -0.00002 -0.00010 -0.00042 186 4ZZ 0.00015 0.00005 -0.00007 -0.00034 -0.00011 187 4XY 0.00006 -0.00015 -0.00003 0.00009 -0.00065 188 4XZ -0.00008 -0.00001 0.00015 -0.00013 -0.00010 189 4YZ 0.00024 0.00004 0.00035 -0.00005 0.00045 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00273 0.38112 73 2PZ 0.00826 -0.00398 0.40015 74 3S -0.02739 -0.00449 0.02951 0.31662 75 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08894 76 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00399 77 3PZ -0.00274 -0.00166 0.17903 0.01442 -0.00470 78 4XX 0.01424 0.00838 0.01103 0.00061 0.00655 79 4YY -0.00118 -0.01525 0.00028 -0.00513 -0.00060 80 4ZZ -0.00941 0.01006 -0.01441 -0.00144 -0.00412 81 4XY 0.01373 0.00048 0.00100 0.00145 0.00648 82 4XZ 0.01147 0.00052 -0.00894 0.00055 0.00512 83 4YZ 0.00121 -0.00053 0.01458 -0.00172 0.00046 84 10 H 1S -0.05702 0.09043 -0.24609 0.07881 -0.02312 85 2S -0.05731 0.07744 -0.22660 -0.00346 -0.02450 86 11 H 1S 0.24469 0.08050 0.06950 0.08698 0.11387 87 2S 0.21797 0.06589 0.06409 0.00976 0.09997 88 12 C 1S 0.00332 0.06220 -0.00195 0.00743 0.00123 89 2S -0.00746 -0.12851 0.00418 0.01043 -0.00546 90 2PX 0.00232 0.00262 -0.00518 -0.00700 -0.00955 91 2PY -0.00258 -0.31517 -0.00033 0.12405 0.00031 92 2PZ -0.00518 0.00036 0.00448 0.00172 0.00000 93 3S -0.00698 -0.12405 0.00173 -0.02347 -0.00318 94 3PX -0.00955 -0.00029 0.00001 -0.00318 -0.00936 95 3PY 0.01500 -0.14739 -0.00993 0.02728 0.00758 96 3PZ 0.00255 0.00428 -0.00656 0.00286 0.00269 97 4XX -0.00014 0.00739 -0.00084 -0.00733 -0.00053 98 4YY 0.00050 -0.00832 -0.00005 0.01334 0.00060 99 4ZZ 0.00083 0.00779 -0.00005 -0.00345 0.00042 100 4XY 0.01106 -0.00012 0.00061 0.00013 0.00558 101 4XZ -0.00040 -0.00087 0.00033 0.00019 -0.00055 102 4YZ 0.00058 -0.00013 0.01102 -0.00030 0.00002 103 13 H 1S -0.02233 0.02680 -0.00813 -0.03329 -0.01772 104 2S -0.03250 0.05105 -0.01879 -0.03855 -0.02212 105 14 H 1S 0.00768 0.02963 0.02138 -0.02029 0.00205 106 2S 0.02006 0.05420 0.03577 -0.01040 0.00787 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00053 -0.01698 0.00153 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00726 -0.00446 -0.00090 -0.01288 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00459 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00002 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 0.00006 -0.00003 -0.00107 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00025 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 C 1S -0.00250 -0.00146 0.00247 0.00506 -0.00016 123 2S 0.00432 0.00201 -0.00326 -0.00646 -0.00019 124 2PX 0.02088 0.00592 -0.01050 -0.06640 0.00532 125 2PY 0.00079 0.00077 -0.00034 0.01067 0.00062 126 2PZ 0.01474 0.00442 -0.01052 -0.04807 -0.00111 127 3S 0.01472 0.00701 -0.01729 -0.02351 0.00234 128 3PX 0.01932 0.00217 -0.01183 -0.04974 0.00344 129 3PY 0.00355 0.00163 0.00358 0.01821 0.00167 130 3PZ 0.00955 0.00872 -0.00538 -0.03325 0.00065 131 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 132 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 133 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 134 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 135 4XZ 0.00000 0.00030 0.00001 -0.00191 0.00029 136 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 137 17 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 138 2S 0.01839 -0.00289 0.00643 -0.02731 0.01248 139 2PX 0.02875 -0.00193 0.00451 -0.02701 0.00066 140 2PY 0.01257 -0.00484 0.00858 -0.02356 0.00632 141 2PZ 0.00752 0.00437 -0.00897 -0.01479 0.00749 142 3S 0.03652 -0.00836 0.02679 -0.03284 0.01725 143 3PX 0.01115 0.00189 0.00121 -0.01694 -0.00040 144 3PY 0.02235 -0.00382 0.01032 -0.01115 0.00820 145 3PZ 0.01893 0.00287 -0.00721 -0.01681 0.00773 146 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 147 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 148 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 149 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 150 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 151 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 152 18 H 1S 0.00003 0.00019 -0.00255 -0.00593 0.00051 153 2S -0.00245 0.00261 -0.00161 -0.00471 -0.00073 154 19 H 1S -0.00018 0.00125 0.00333 0.00835 0.00247 155 2S -0.00032 0.00297 0.01127 0.02173 0.00375 156 20 H 1S 0.01301 -0.00258 0.00493 -0.02192 0.00374 157 2S -0.00105 0.00322 -0.01332 -0.01602 -0.00226 158 21 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00033 159 2S -0.01062 0.00033 0.00672 0.03204 -0.00213 160 22 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00123 161 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 162 2PX -0.00858 -0.00459 0.00520 0.03590 -0.00294 163 2PY -0.00008 -0.00242 0.00214 0.01185 -0.00707 164 2PZ -0.00807 -0.00167 0.00525 0.03074 0.00085 165 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 166 3PX -0.00780 -0.00547 0.00518 0.02873 -0.00211 167 3PY 0.00074 -0.00191 0.00125 0.00689 -0.00480 168 3PZ -0.00906 -0.00125 0.00448 0.03048 -0.00030 169 4XX 0.00026 0.00051 -0.00048 -0.00159 -0.00004 170 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 171 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 172 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00009 173 4XZ 0.00002 0.00013 0.00009 -0.00053 0.00008 174 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 175 23 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 176 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 177 2PX -0.01532 0.00093 -0.00048 0.01343 0.00447 178 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 179 2PZ -0.00340 -0.00211 0.00841 0.03275 -0.00614 180 3S -0.02856 0.00687 -0.01185 0.01109 -0.01174 181 3PX -0.01531 -0.00032 -0.00167 0.01575 -0.00004 182 3PY 0.00127 0.00053 0.00237 0.02545 -0.00761 183 3PZ -0.00060 -0.00217 0.00828 0.02360 -0.00190 184 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 185 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 186 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 187 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 188 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 189 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 76 77 78 79 80 76 3PY 0.08740 77 3PZ -0.00054 0.08364 78 4XX 0.00340 0.00441 0.00161 79 4YY -0.00600 0.00026 -0.00038 0.00123 80 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 81 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 82 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 83 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 84 10 H 1S 0.04111 -0.11026 -0.00782 -0.00511 0.01314 85 2S 0.03434 -0.09887 -0.00873 -0.00338 0.01364 86 11 H 1S 0.04156 0.02493 0.01312 -0.00578 -0.00706 87 2S 0.03171 0.02281 0.01314 -0.00444 -0.00742 88 12 C 1S 0.01339 -0.00141 0.00213 -0.00691 0.00191 89 2S -0.04076 0.00469 -0.00499 0.01194 -0.00471 90 2PX -0.01498 0.00256 -0.00014 0.00050 0.00084 91 2PY -0.14739 -0.00426 -0.00739 0.00832 -0.00779 92 2PZ 0.00994 -0.00656 -0.00084 -0.00006 -0.00005 93 3S -0.02728 0.00286 -0.00733 0.01334 -0.00345 94 3PX -0.00757 0.00270 -0.00053 0.00060 0.00042 95 3PY -0.06679 -0.00691 -0.00364 0.00464 -0.00364 96 3PZ 0.00691 -0.00628 -0.00072 -0.00028 0.00062 97 4XX 0.00364 -0.00072 0.00003 -0.00009 0.00031 98 4YY -0.00464 -0.00028 -0.00009 -0.00007 -0.00023 99 4ZZ 0.00364 0.00062 0.00031 -0.00023 0.00014 100 4XY 0.00026 -0.00008 0.00041 -0.00008 -0.00029 101 4XZ -0.00122 0.00054 0.00002 0.00008 -0.00004 102 4YZ 0.00018 0.00516 0.00030 0.00007 -0.00041 103 13 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 104 2S 0.01847 -0.00801 -0.00110 -0.00044 0.00325 105 14 H 1S 0.01691 0.01669 0.00167 0.00191 -0.00098 106 2S 0.02235 0.02286 0.00396 -0.00144 -0.00103 107 15 C 1S 0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX -0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00001 0.00137 -0.00013 -0.00087 111 2PZ 0.00067 -0.00484 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00128 -0.00032 -0.00110 115 3PZ 0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX 0.00032 0.00111 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 C 1S -0.00059 0.00228 -0.00016 0.00001 -0.00016 123 2S -0.00053 -0.00320 0.00025 -0.00008 0.00035 124 2PX -0.00025 -0.01256 0.00239 -0.00133 -0.00044 125 2PY 0.00521 -0.00323 -0.00105 0.00075 0.00031 126 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 127 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 128 3PX -0.00336 -0.01093 0.00100 -0.00067 0.00017 129 3PY 0.00512 0.00280 0.00021 0.00047 -0.00081 130 3PZ 0.00081 -0.00581 0.00097 -0.00066 -0.00019 131 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 132 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00003 133 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 134 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 135 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 137 17 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 138 2S -0.00508 0.00394 0.00219 -0.00022 -0.00107 139 2PX -0.01966 0.00522 0.00744 -0.00283 -0.00457 140 2PY -0.00941 0.00968 0.00215 -0.00071 -0.00135 141 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 142 3S -0.01615 0.01053 0.00463 -0.00125 -0.00270 143 3PX -0.01069 0.00266 0.00474 -0.00209 -0.00276 144 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 145 3PZ -0.00600 -0.00719 0.00364 -0.00131 -0.00178 146 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 147 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 148 4ZZ 0.00021 0.00151 -0.00012 0.00008 0.00012 149 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 150 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 151 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 152 18 H 1S -0.00054 -0.00587 0.00010 -0.00005 -0.00019 153 2S 0.00161 -0.00809 0.00038 -0.00008 -0.00058 154 19 H 1S 0.00017 0.00378 0.00117 -0.00054 -0.00040 155 2S 0.00075 0.00921 0.00199 -0.00065 -0.00129 156 20 H 1S -0.00556 0.01039 -0.00003 0.00008 0.00030 157 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 158 21 H 1S 0.00267 0.00684 -0.00083 0.00030 0.00070 159 2S 0.00669 0.01308 -0.00196 0.00080 0.00139 160 22 O 1S 0.00170 -0.00039 -0.00012 0.00003 0.00011 161 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 162 2PX -0.00522 0.00686 -0.00105 0.00047 0.00047 163 2PY -0.00814 0.00425 0.00003 -0.00019 -0.00049 164 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 165 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 166 3PX -0.00357 0.00616 -0.00108 0.00051 0.00048 167 3PY -0.00663 0.00280 0.00013 -0.00027 -0.00030 168 3PZ 0.00307 0.00229 -0.00099 0.00025 0.00052 169 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 170 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 171 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 172 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 173 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 174 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 175 23 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 176 2S 0.00816 0.00097 -0.00101 0.00029 0.00113 177 2PX 0.01166 0.01571 -0.00386 0.00161 0.00363 178 2PY 0.00111 0.00289 -0.00036 -0.00047 -0.00057 179 2PZ 0.00409 0.03342 -0.00241 0.00108 0.00235 180 3S 0.01352 -0.00007 -0.00312 0.00022 0.00269 181 3PX 0.00815 0.01213 -0.00320 0.00123 0.00273 182 3PY 0.00039 0.00169 -0.00004 -0.00027 -0.00060 183 3PZ 0.00476 0.02472 -0.00227 0.00116 0.00196 184 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 185 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 186 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 187 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 188 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 189 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00040 0.00065 83 4YZ -0.00001 -0.00032 0.00095 84 10 H 1S -0.00170 0.00471 -0.01046 0.21677 85 2S -0.00232 0.00364 -0.00945 0.17930 0.17241 86 11 H 1S 0.00990 0.00625 0.00220 -0.02461 -0.05553 87 2S 0.00889 0.00503 0.00252 -0.05111 -0.06291 88 12 C 1S 0.00028 0.00003 -0.00016 0.00750 0.00827 89 2S -0.00034 -0.00021 0.00014 -0.01927 -0.01896 90 2PX -0.01106 -0.00040 -0.00058 0.00769 0.02008 91 2PY -0.00012 0.00087 -0.00013 -0.02963 -0.05420 92 2PZ -0.00061 0.00033 -0.01102 0.02138 0.03578 93 3S -0.00013 0.00019 0.00030 -0.02028 -0.01039 94 3PX -0.00558 -0.00054 -0.00002 0.00205 0.00787 95 3PY 0.00026 0.00122 0.00018 -0.01691 -0.02234 96 3PZ 0.00008 0.00054 -0.00516 0.01670 0.02287 97 4XX -0.00041 0.00002 -0.00030 0.00168 0.00396 98 4YY 0.00008 0.00008 -0.00007 0.00190 -0.00145 99 4ZZ 0.00029 -0.00004 0.00041 -0.00097 -0.00103 100 4XY 0.00073 0.00033 0.00011 -0.00208 -0.00259 101 4XZ -0.00033 -0.00005 0.00025 -0.00076 -0.00070 102 4YZ 0.00011 -0.00025 0.00079 -0.00760 -0.00746 103 13 H 1S -0.00756 -0.00077 -0.00233 0.01642 0.03289 104 2S -0.00705 -0.00066 -0.00265 0.02855 0.04385 105 14 H 1S 0.00207 -0.00076 0.00760 -0.02802 -0.03301 106 2S 0.00259 -0.00070 0.00746 -0.03300 -0.03951 107 15 C 1S 0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 -0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 -0.00020 -0.00270 -0.00041 110 2PY 0.00032 0.00014 0.00001 -0.00507 -0.00585 111 2PZ -0.00004 -0.00011 -0.00009 0.00138 -0.00251 112 3S -0.00002 0.00033 -0.00014 -0.00318 -0.00051 113 3PX -0.00003 -0.00014 -0.00003 -0.00186 -0.00212 114 3PY 0.00037 0.00001 0.00000 -0.00537 -0.00796 115 3PZ 0.00001 -0.00010 0.00010 0.00103 0.00150 116 4XX 0.00000 -0.00003 0.00004 0.00052 0.00096 117 4YY 0.00001 0.00003 -0.00001 -0.00043 -0.00048 118 4ZZ -0.00001 -0.00002 -0.00002 0.00012 -0.00048 119 4XY -0.00002 0.00003 0.00001 0.00038 0.00090 120 4XZ 0.00001 -0.00001 0.00004 0.00003 0.00060 121 4YZ 0.00000 0.00001 0.00003 0.00021 0.00118 122 16 C 1S -0.00002 -0.00023 0.00005 -0.00089 -0.00225 123 2S -0.00012 0.00039 -0.00009 0.00093 0.00354 124 2PX 0.00015 0.00156 -0.00041 -0.00030 0.01051 125 2PY 0.00039 0.00014 0.00071 -0.00055 -0.00519 126 2PZ 0.00053 0.00103 -0.00021 0.00171 0.00986 127 3S -0.00068 0.00133 -0.00091 0.00694 0.00815 128 3PX 0.00054 0.00122 -0.00033 0.00101 0.01119 129 3PY 0.00060 -0.00003 0.00057 -0.00437 -0.01101 130 3PZ -0.00011 0.00086 -0.00004 0.00150 0.00609 131 4XX 0.00007 -0.00001 -0.00002 0.00022 0.00037 132 4YY -0.00001 0.00003 0.00003 -0.00037 -0.00044 133 4ZZ -0.00004 -0.00007 0.00001 -0.00001 -0.00021 134 4XY 0.00004 0.00002 -0.00005 -0.00092 -0.00096 135 4XZ 0.00000 0.00002 0.00000 0.00020 0.00034 136 4YZ -0.00001 0.00001 -0.00007 -0.00054 -0.00087 137 17 C 1S -0.00038 -0.00042 -0.00008 0.00527 0.00154 138 2S 0.00071 0.00107 0.00035 -0.00989 -0.00350 139 2PX 0.00066 0.00080 -0.00036 -0.02034 -0.01468 140 2PY 0.00040 0.00036 -0.00022 -0.00879 -0.00001 141 2PZ 0.00003 -0.00008 -0.00084 -0.00529 -0.01675 142 3S 0.00136 0.00062 0.00098 -0.03049 -0.02130 143 3PX 0.00007 0.00061 -0.00028 -0.00988 -0.00873 144 3PY 0.00068 0.00055 0.00030 -0.01592 -0.01604 145 3PZ 0.00051 0.00031 -0.00062 -0.00562 -0.00796 146 4XX -0.00012 -0.00013 -0.00010 0.00064 -0.00125 147 4YY 0.00001 0.00004 0.00003 -0.00016 0.00008 148 4ZZ 0.00004 0.00001 0.00002 0.00013 0.00120 149 4XY -0.00003 -0.00005 0.00003 -0.00028 -0.00041 150 4XZ -0.00001 -0.00010 -0.00002 -0.00112 -0.00224 151 4YZ -0.00007 -0.00011 -0.00001 0.00061 -0.00075 152 18 H 1S -0.00003 0.00000 -0.00018 0.00038 -0.00304 153 2S -0.00004 -0.00012 -0.00031 0.00003 -0.00685 154 19 H 1S -0.00033 -0.00018 -0.00017 -0.00222 -0.00346 155 2S 0.00003 -0.00048 0.00043 -0.00824 -0.01426 156 20 H 1S 0.00049 0.00093 0.00025 -0.00266 0.01259 157 2S -0.00004 0.00077 -0.00041 0.01601 0.03128 158 21 H 1S 0.00000 -0.00015 0.00026 0.00165 0.00413 159 2S -0.00004 -0.00051 0.00047 0.00327 0.00566 160 22 O 1S -0.00017 0.00006 -0.00003 0.00093 0.00142 161 2S 0.00034 -0.00013 -0.00002 -0.00183 -0.00309 162 2PX 0.00025 -0.00064 0.00013 0.00018 -0.00322 163 2PY 0.00005 -0.00020 -0.00009 -0.00170 -0.00048 164 2PZ -0.00016 -0.00038 0.00034 0.00091 -0.00475 165 3S 0.00126 -0.00016 0.00041 -0.00731 -0.00846 166 3PX 0.00023 -0.00058 0.00025 -0.00047 -0.00270 167 3PY 0.00013 -0.00013 -0.00005 -0.00153 -0.00017 168 3PZ -0.00030 -0.00046 0.00017 0.00141 -0.00447 169 4XX -0.00004 0.00004 -0.00003 0.00042 0.00082 170 4YY -0.00002 0.00001 -0.00003 0.00010 0.00013 171 4ZZ -0.00003 -0.00002 -0.00004 0.00013 -0.00029 172 4XY 0.00002 -0.00002 0.00001 0.00007 -0.00013 173 4XZ -0.00001 0.00001 0.00001 0.00006 0.00020 174 4YZ -0.00001 0.00001 -0.00001 -0.00006 -0.00020 175 23 O 1S 0.00014 0.00004 -0.00009 -0.00258 -0.00236 176 2S -0.00024 0.00001 0.00023 0.00478 0.00441 177 2PX -0.00018 -0.00019 0.00050 0.01275 0.02355 178 2PY 0.00002 -0.00045 0.00027 -0.00189 -0.00792 179 2PZ 0.00008 -0.00013 0.00117 0.00315 0.02459 180 3S -0.00112 -0.00008 0.00005 0.01925 0.01853 181 3PX -0.00027 -0.00015 0.00031 0.01151 0.01923 182 3PY 0.00008 -0.00037 0.00016 -0.00251 -0.00761 183 3PZ 0.00018 -0.00011 0.00101 0.00139 0.01707 184 4XX 0.00006 0.00002 0.00002 -0.00134 -0.00120 185 4YY 0.00001 0.00002 0.00002 -0.00040 0.00027 186 4ZZ 0.00001 -0.00003 0.00001 -0.00038 -0.00064 187 4XY 0.00001 0.00001 -0.00002 -0.00065 -0.00086 188 4XZ 0.00001 -0.00002 -0.00002 -0.00033 -0.00069 189 4YZ -0.00002 0.00000 -0.00003 0.00017 -0.00077 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.17214 0.15965 88 12 C 1S 0.00849 0.01082 2.05093 89 2S -0.02092 -0.02314 -0.05356 0.30675 90 2PX -0.02233 -0.03249 -0.00216 0.00247 0.39946 91 2PY -0.02680 -0.05106 0.00197 -0.00049 -0.00273 92 2PZ -0.00813 -0.01878 0.00106 -0.00015 0.00826 93 3S -0.03330 -0.03855 -0.18821 0.28344 -0.02739 94 3PX -0.01771 -0.02211 0.00084 0.00408 0.18488 95 3PY -0.01206 -0.01847 -0.00045 -0.00297 -0.00883 96 3PZ -0.00087 -0.00801 0.00065 -0.00479 -0.00273 97 4XX -0.00159 -0.00111 -0.01716 -0.00165 0.01424 98 4YY 0.00270 -0.00043 -0.01550 -0.00526 -0.00118 99 4ZZ 0.00160 0.00324 -0.01720 -0.00155 -0.00941 100 4XY 0.00756 0.00705 0.00095 -0.00184 -0.01373 101 4XZ -0.00078 -0.00066 -0.00087 0.00221 0.01148 102 4YZ 0.00233 0.00265 -0.00108 0.00202 -0.00121 103 13 H 1S -0.03097 -0.03287 -0.05287 0.10266 0.24469 104 2S -0.03287 -0.03048 -0.00681 0.02188 0.21796 105 14 H 1S 0.01641 0.02853 -0.05232 0.10153 -0.05695 106 2S 0.03288 0.04382 -0.00563 0.02059 -0.05725 107 15 C 1S -0.00085 -0.00217 -0.00054 0.00085 -0.00145 108 2S 0.00272 0.00712 0.00146 -0.00316 0.00494 109 2PX 0.00323 0.00980 0.00150 -0.00258 0.00379 110 2PY 0.00622 0.00907 -0.00098 0.00132 -0.00601 111 2PZ -0.00156 -0.00118 -0.00051 0.00143 -0.00241 112 3S 0.00387 0.00946 0.00214 -0.00368 0.00726 113 3PX -0.00003 -0.00267 -0.00085 0.00243 -0.00254 114 3PY 0.00695 0.01008 -0.00014 0.00061 -0.00593 115 3PZ -0.00187 -0.00586 -0.00081 0.00134 -0.00148 116 4XX -0.00081 -0.00244 -0.00030 0.00069 -0.00092 117 4YY 0.00063 0.00159 0.00022 -0.00059 0.00082 118 4ZZ -0.00004 0.00007 -0.00011 0.00020 -0.00015 119 4XY -0.00036 -0.00069 -0.00013 -0.00007 0.00021 120 4XZ -0.00022 -0.00119 -0.00006 0.00001 -0.00004 121 4YZ -0.00038 -0.00057 -0.00009 0.00026 0.00002 122 16 C 1S -0.00017 -0.00101 -0.00252 0.00388 -0.00833 123 2S -0.00010 0.00165 0.00480 -0.00790 0.01838 124 2PX 0.00825 0.02950 0.00742 -0.02077 0.02874 125 2PY -0.00090 -0.00628 -0.00329 0.00691 -0.01257 126 2PZ 0.00462 0.02402 0.00118 -0.00214 0.00753 127 3S 0.00309 0.00911 0.00751 -0.01862 0.03650 128 3PX 0.00534 0.02229 0.00620 -0.00786 0.01115 129 3PY 0.00559 0.00152 -0.00413 0.00703 -0.02235 130 3PZ 0.00481 0.01616 0.00045 -0.00999 0.01892 131 4XX -0.00021 0.00068 -0.00102 0.00157 -0.00369 132 4YY 0.00033 0.00028 0.00005 -0.00062 0.00094 133 4ZZ -0.00032 -0.00144 -0.00016 -0.00010 0.00063 134 4XY 0.00128 0.00305 0.00019 -0.00037 0.00065 135 4XZ -0.00034 -0.00062 0.00002 -0.00007 -0.00012 136 4YZ 0.00108 0.00220 0.00076 -0.00131 0.00182 137 17 C 1S -0.00569 -0.00774 -0.00111 0.00217 -0.00249 138 2S 0.01142 0.01692 0.00181 -0.00414 0.00432 139 2PX 0.02669 0.06151 0.00869 -0.01776 0.02088 140 2PY 0.00982 0.01884 0.00054 -0.00136 -0.00079 141 2PZ 0.01420 0.03321 0.00636 -0.01399 0.01474 142 3S 0.02483 0.03966 0.00590 -0.00783 0.01472 143 3PX 0.01504 0.03712 0.00658 -0.01730 0.01932 144 3PY 0.01742 0.02692 0.00087 -0.00302 -0.00355 145 3PZ 0.01523 0.03099 0.00574 -0.00704 0.00955 146 4XX -0.00108 -0.00019 -0.00012 0.00019 -0.00068 147 4YY 0.00009 0.00024 0.00005 0.00008 0.00046 148 4ZZ -0.00012 -0.00138 -0.00043 0.00076 -0.00081 149 4XY -0.00011 -0.00081 -0.00017 0.00072 -0.00117 150 4XZ 0.00077 0.00156 0.00013 -0.00013 -0.00001 151 4YZ -0.00087 -0.00221 -0.00020 0.00039 -0.00086 152 18 H 1S 0.00041 0.00365 0.00011 0.00011 0.00003 153 2S 0.00113 0.00549 -0.00052 0.00168 -0.00244 154 19 H 1S 0.00274 0.00043 0.00421 -0.00921 0.01301 155 2S 0.00830 0.00474 0.00015 -0.00447 -0.00105 156 20 H 1S 0.00330 0.00436 -0.00055 0.00176 -0.00018 157 2S -0.00995 -0.01571 -0.00210 0.00548 -0.00031 158 21 H 1S -0.00321 -0.01108 -0.00114 0.00218 -0.00313 159 2S -0.00781 -0.02543 -0.00345 0.00717 -0.01062 160 22 O 1S -0.00084 -0.00168 0.00044 -0.00157 0.00371 161 2S 0.00221 0.00459 -0.00137 0.00300 -0.00679 162 2PX -0.00346 -0.01451 -0.00296 0.01007 -0.01532 163 2PY 0.00090 0.00448 0.00165 0.00188 0.00018 164 2PZ -0.00468 -0.02098 0.00003 -0.00152 -0.00341 165 3S 0.00626 0.01140 -0.00054 0.01055 -0.02854 166 3PX -0.00396 -0.01389 -0.00206 0.00958 -0.01531 167 3PY 0.00110 0.00490 0.00172 0.00105 -0.00127 168 3PZ -0.00449 -0.01877 -0.00059 -0.00081 -0.00060 169 4XX -0.00013 0.00012 0.00012 -0.00090 0.00191 170 4YY 0.00009 0.00034 -0.00010 -0.00042 0.00058 171 4ZZ 0.00004 -0.00022 -0.00034 -0.00011 0.00008 172 4XY -0.00016 -0.00071 -0.00009 0.00065 -0.00087 173 4XZ -0.00004 -0.00016 -0.00013 -0.00010 0.00037 174 4YZ 0.00015 -0.00001 0.00005 -0.00045 0.00045 175 23 O 1S 0.00282 0.00487 0.00015 0.00042 -0.00037 176 2S -0.00546 -0.01002 -0.00020 -0.00070 0.00066 177 2PX -0.01672 -0.04162 -0.00393 0.00729 -0.00858 178 2PY 0.00082 0.00280 0.00083 0.00074 0.00008 179 2PZ -0.00972 -0.02837 -0.00361 0.00759 -0.00808 180 3S -0.02005 -0.02791 -0.00062 -0.00499 0.00697 181 3PX -0.01460 -0.03392 -0.00366 0.00588 -0.00780 182 3PY 0.00186 0.00266 0.00033 0.00159 -0.00074 183 3PZ -0.00719 -0.02417 -0.00369 0.00831 -0.00906 184 4XX 0.00151 0.00237 0.00027 -0.00037 0.00026 185 4YY 0.00015 0.00023 0.00008 0.00010 -0.00004 186 4ZZ 0.00007 -0.00001 -0.00004 0.00041 -0.00041 187 4XY 0.00072 0.00189 0.00015 -0.00024 0.00029 188 4XZ 0.00045 0.00068 0.00001 0.00003 0.00002 189 4YZ -0.00006 0.00009 0.00000 -0.00006 -0.00011 91 92 93 94 95 91 2PY 0.38112 92 2PZ 0.00399 0.40015 93 3S 0.00449 0.02951 0.31661 94 3PX -0.00135 -0.00023 -0.01343 0.08895 95 3PY 0.17478 0.00087 0.00454 -0.00399 0.08740 96 3PZ 0.00166 0.17903 0.01442 -0.00470 0.00054 97 4XX -0.00838 0.01103 0.00061 0.00655 -0.00339 98 4YY 0.01525 0.00028 -0.00513 -0.00060 0.00599 99 4ZZ -0.01006 -0.01441 -0.00144 -0.00411 -0.00421 100 4XY 0.00047 -0.00100 -0.00145 -0.00647 0.00089 101 4XZ -0.00052 -0.00893 0.00055 0.00512 -0.00077 102 4YZ -0.00053 -0.01458 0.00172 -0.00046 -0.00034 103 13 H 1S -0.08046 0.06956 0.08698 0.11388 -0.04154 104 2S -0.06585 0.06414 0.00977 0.09998 -0.03169 105 14 H 1S -0.09047 -0.24609 0.07881 -0.02309 -0.04112 106 2S -0.07747 -0.22660 -0.00345 -0.02447 -0.03435 107 15 C 1S -0.00079 0.00008 0.00408 -0.00122 -0.00091 108 2S 0.00162 -0.00042 -0.01164 0.00217 0.00357 109 2PX 0.00213 0.00053 -0.01697 0.00153 0.00551 110 2PY -0.00249 -0.00262 0.00749 -0.00584 -0.00294 111 2PZ -0.00040 -0.00197 0.00015 -0.00060 -0.00067 112 3S 0.00447 -0.00090 -0.01288 0.00265 0.00542 113 3PX 0.00088 0.00502 0.00460 -0.00042 -0.00044 114 3PY -0.00186 -0.00317 -0.00563 -0.00172 -0.00378 115 3PZ -0.00003 0.00104 0.00581 0.00013 -0.00114 116 4XX 0.00011 0.00026 0.00219 0.00008 -0.00032 117 4YY -0.00006 -0.00003 -0.00108 -0.00010 0.00016 118 4ZZ -0.00007 -0.00029 -0.00025 0.00010 -0.00011 119 4XY 0.00007 0.00022 0.00194 -0.00061 0.00048 120 4XZ -0.00004 0.00048 0.00198 -0.00010 -0.00035 121 4YZ 0.00008 -0.00009 -0.00025 0.00042 0.00011 122 16 C 1S -0.00134 -0.00374 0.01271 -0.00698 -0.00303 123 2S 0.00288 0.00642 -0.02730 0.01247 0.00508 124 2PX 0.00193 0.00451 -0.02701 0.00066 0.01965 125 2PY -0.00484 -0.00858 0.02355 -0.00632 -0.00941 126 2PZ -0.00437 -0.00896 -0.01480 0.00749 0.00328 127 3S 0.00836 0.02678 -0.03284 0.01724 0.01615 128 3PX -0.00189 0.00121 -0.01694 -0.00040 0.01069 129 3PY -0.00382 -0.01032 0.01115 -0.00820 -0.00503 130 3PZ -0.00287 -0.00721 -0.01681 0.00773 0.00600 131 4XX -0.00007 -0.00053 0.00053 -0.00120 0.00009 132 4YY 0.00025 -0.00026 0.00010 -0.00021 0.00016 133 4ZZ 0.00044 0.00031 0.00097 0.00054 -0.00021 134 4XY -0.00021 -0.00053 -0.00252 0.00016 -0.00030 135 4XZ 0.00013 0.00085 0.00241 -0.00067 0.00049 136 4YZ -0.00009 0.00048 -0.00406 0.00018 0.00080 137 17 C 1S 0.00146 0.00247 0.00506 -0.00016 0.00059 138 2S -0.00201 -0.00326 -0.00646 -0.00019 0.00054 139 2PX -0.00592 -0.01050 -0.06640 0.00533 0.00025 140 2PY 0.00077 0.00034 -0.01066 -0.00062 0.00522 141 2PZ -0.00442 -0.01052 -0.04807 -0.00110 0.00526 142 3S -0.00700 -0.01729 -0.02351 0.00234 -0.00615 143 3PX -0.00217 -0.01183 -0.04974 0.00345 0.00337 144 3PY 0.00163 -0.00358 -0.01821 -0.00167 0.00513 145 3PZ -0.00872 -0.00538 -0.03324 0.00066 -0.00081 146 4XX 0.00028 -0.00014 -0.00132 -0.00064 0.00024 147 4YY 0.00026 0.00027 -0.00051 0.00060 0.00012 148 4ZZ 0.00015 0.00080 0.00260 -0.00021 -0.00006 149 4XY -0.00033 -0.00008 0.00093 -0.00002 -0.00104 150 4XZ -0.00030 0.00001 -0.00191 0.00029 -0.00101 151 4YZ 0.00029 0.00017 0.00113 -0.00053 -0.00020 152 18 H 1S -0.00019 -0.00255 -0.00594 0.00051 0.00054 153 2S -0.00261 -0.00161 -0.00471 -0.00073 -0.00161 154 19 H 1S 0.00258 0.00493 -0.02191 0.00374 0.00556 155 2S -0.00321 -0.01333 -0.01600 -0.00226 -0.00098 156 20 H 1S -0.00124 0.00333 0.00836 0.00247 -0.00016 157 2S -0.00297 0.01128 0.02174 0.00375 -0.00075 158 21 H 1S 0.00017 0.00208 0.01395 -0.00034 -0.00268 159 2S -0.00033 0.00672 0.03205 -0.00214 -0.00669 160 22 O 1S 0.00109 0.00111 -0.00155 0.00042 0.00367 161 2S -0.00234 -0.00124 -0.00300 0.00192 -0.00816 162 2PX -0.00093 -0.00048 0.01344 0.00446 -0.01166 163 2PY 0.00206 -0.00205 -0.03549 0.01304 0.00112 164 2PZ 0.00211 0.00840 0.03276 -0.00615 -0.00409 165 3S -0.00687 -0.01185 0.01108 -0.01173 -0.01352 166 3PX 0.00032 -0.00167 0.01576 -0.00004 -0.00814 167 3PY 0.00053 -0.00237 -0.02545 0.00761 0.00040 168 3PZ 0.00217 0.00828 0.02360 -0.00191 -0.00476 169 4XX 0.00015 0.00081 -0.00072 0.00083 0.00053 170 4YY 0.00020 0.00036 -0.00274 0.00091 0.00032 171 4ZZ -0.00015 0.00070 -0.00033 0.00005 -0.00009 172 4XY -0.00031 -0.00007 0.00088 0.00015 -0.00069 173 4XZ 0.00003 0.00006 0.00093 -0.00011 0.00013 174 4YZ 0.00006 0.00042 0.00078 -0.00027 0.00010 175 23 O 1S -0.00041 -0.00059 -0.00489 0.00124 -0.00169 176 2S 0.00025 0.00108 0.01225 -0.00373 0.00436 177 2PX 0.00458 0.00520 0.03591 -0.00295 0.00522 178 2PY -0.00242 -0.00214 -0.01186 0.00708 -0.00814 179 2PZ 0.00167 0.00525 0.03074 0.00084 -0.00402 180 3S 0.00506 0.00339 0.01358 -0.00142 0.00753 181 3PX 0.00547 0.00518 0.02874 -0.00212 0.00357 182 3PY -0.00191 -0.00125 -0.00690 0.00480 -0.00664 183 3PZ 0.00125 0.00447 0.03048 -0.00031 -0.00307 184 4XX -0.00051 -0.00048 -0.00159 -0.00004 -0.00025 185 4YY -0.00005 -0.00014 0.00021 -0.00025 0.00046 186 4ZZ -0.00037 0.00005 0.00074 0.00005 -0.00043 187 4XY -0.00001 -0.00011 -0.00152 0.00010 -0.00002 188 4XZ -0.00013 0.00009 -0.00053 0.00008 -0.00030 189 4YZ 0.00004 -0.00009 -0.00006 -0.00024 0.00008 96 97 98 99 100 96 3PZ 0.08364 97 4XX 0.00441 0.00161 98 4YY 0.00025 -0.00038 0.00123 99 4ZZ -0.00604 -0.00066 -0.00029 0.00156 100 4XY -0.00022 -0.00053 0.00020 0.00031 0.00089 101 4XZ -0.00403 0.00012 -0.00003 -0.00001 -0.00040 102 4YZ -0.00672 -0.00036 -0.00016 0.00052 -0.00001 103 13 H 1S 0.02496 0.01312 -0.00578 -0.00705 -0.00990 104 2S 0.02283 0.01314 -0.00444 -0.00741 -0.00888 105 14 H 1S -0.11026 -0.00783 -0.00511 0.01314 0.00169 106 2S -0.09887 -0.00873 -0.00337 0.01364 0.00232 107 15 C 1S 0.00031 -0.00031 0.00000 0.00011 -0.00001 108 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 109 2PX -0.00192 0.00097 -0.00021 -0.00065 0.00000 110 2PY -0.00001 -0.00137 0.00013 0.00087 0.00032 111 2PZ -0.00484 -0.00043 0.00010 0.00016 0.00004 112 3S -0.00071 0.00106 -0.00024 -0.00076 0.00002 113 3PX 0.00325 0.00011 0.00020 -0.00032 0.00003 114 3PY -0.00148 -0.00128 0.00032 0.00110 0.00037 115 3PZ 0.00192 -0.00064 0.00019 0.00051 -0.00001 116 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 117 4YY -0.00035 0.00015 -0.00006 -0.00011 -0.00001 118 4ZZ -0.00077 -0.00003 0.00001 -0.00001 0.00001 119 4XY -0.00010 0.00004 -0.00004 -0.00009 -0.00002 120 4XZ 0.00125 -0.00006 0.00001 0.00008 -0.00001 121 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 122 16 C 1S -0.00322 -0.00136 0.00003 0.00050 0.00038 123 2S 0.00394 0.00219 -0.00022 -0.00107 -0.00071 124 2PX 0.00521 0.00744 -0.00284 -0.00457 -0.00066 125 2PY -0.00968 -0.00215 0.00071 0.00135 0.00040 126 2PZ -0.01192 0.00482 -0.00169 -0.00251 -0.00003 127 3S 0.01052 0.00463 -0.00125 -0.00270 -0.00136 128 3PX 0.00266 0.00474 -0.00209 -0.00276 -0.00007 129 3PY -0.00539 -0.00286 0.00033 0.00257 0.00068 130 3PZ -0.00719 0.00364 -0.00131 -0.00178 -0.00051 131 4XX -0.00164 0.00008 -0.00006 -0.00011 0.00012 132 4YY -0.00010 -0.00005 0.00005 0.00000 -0.00001 133 4ZZ 0.00151 -0.00012 0.00008 0.00012 -0.00004 134 4XY -0.00096 -0.00002 -0.00005 0.00006 -0.00003 135 4XZ -0.00008 0.00026 -0.00009 -0.00026 0.00001 136 4YZ 0.00020 0.00012 -0.00007 -0.00005 -0.00007 137 17 C 1S 0.00228 -0.00015 0.00001 -0.00016 0.00002 138 2S -0.00320 0.00025 -0.00008 0.00035 0.00012 139 2PX -0.01257 0.00239 -0.00133 -0.00044 -0.00015 140 2PY 0.00323 0.00105 -0.00075 -0.00031 0.00039 141 2PZ -0.01129 0.00074 -0.00048 -0.00004 -0.00053 142 3S -0.01200 0.00063 -0.00002 -0.00020 0.00068 143 3PX -0.01094 0.00100 -0.00067 0.00017 -0.00054 144 3PY -0.00281 -0.00021 -0.00047 0.00081 0.00060 145 3PZ -0.00581 0.00097 -0.00066 -0.00019 0.00011 146 4XX -0.00021 -0.00006 0.00003 -0.00002 -0.00007 147 4YY -0.00002 0.00007 -0.00001 -0.00003 0.00001 148 4ZZ 0.00076 -0.00007 0.00001 0.00003 0.00004 149 4XY -0.00008 -0.00035 0.00013 0.00023 0.00004 150 4XZ -0.00045 -0.00009 0.00005 0.00006 0.00000 151 4YZ 0.00033 -0.00034 0.00013 0.00018 -0.00001 152 18 H 1S -0.00587 0.00010 -0.00005 -0.00019 0.00003 153 2S -0.00809 0.00038 -0.00008 -0.00058 0.00004 154 19 H 1S 0.01038 -0.00003 0.00008 0.00030 -0.00049 155 2S 0.00217 -0.00259 0.00051 0.00254 0.00004 156 20 H 1S 0.00378 0.00117 -0.00054 -0.00040 0.00033 157 2S 0.00922 0.00199 -0.00065 -0.00129 -0.00003 158 21 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 159 2S 0.01308 -0.00196 0.00080 0.00139 0.00004 160 22 O 1S -0.00071 0.00051 -0.00008 -0.00048 -0.00014 161 2S 0.00097 -0.00101 0.00029 0.00113 0.00024 162 2PX 0.01572 -0.00386 0.00161 0.00363 0.00018 163 2PY -0.00289 0.00036 0.00047 0.00057 0.00002 164 2PZ 0.03341 -0.00241 0.00108 0.00235 -0.00008 165 3S -0.00007 -0.00312 0.00022 0.00269 0.00112 166 3PX 0.01213 -0.00320 0.00123 0.00273 0.00027 167 3PY -0.00169 0.00004 0.00027 0.00060 0.00008 168 3PZ 0.02472 -0.00227 0.00116 0.00196 -0.00018 169 4XX 0.00058 0.00032 -0.00008 -0.00019 -0.00006 170 4YY -0.00001 0.00003 0.00004 0.00003 -0.00001 171 4ZZ -0.00031 -0.00004 0.00002 -0.00001 -0.00001 172 4XY 0.00047 -0.00017 0.00006 0.00016 0.00001 173 4XZ -0.00010 0.00010 -0.00002 -0.00010 -0.00001 174 4YZ 0.00133 0.00000 -0.00001 0.00003 -0.00002 175 23 O 1S -0.00039 -0.00012 0.00003 0.00011 0.00017 176 2S 0.00091 0.00034 -0.00012 -0.00034 -0.00034 177 2PX 0.00687 -0.00105 0.00047 0.00047 -0.00025 178 2PY -0.00425 -0.00003 0.00019 0.00049 0.00005 179 2PZ 0.00184 -0.00118 0.00025 0.00073 0.00016 180 3S 0.00147 0.00070 -0.00016 -0.00058 -0.00126 181 3PX 0.00617 -0.00108 0.00051 0.00048 -0.00023 182 3PY -0.00280 -0.00013 0.00027 0.00030 0.00013 183 3PZ 0.00230 -0.00099 0.00025 0.00052 0.00030 184 4XX -0.00035 0.00000 -0.00003 0.00005 0.00004 185 4YY 0.00005 0.00003 -0.00003 -0.00003 0.00002 186 4ZZ 0.00006 0.00003 0.00000 -0.00004 0.00003 187 4XY -0.00013 0.00007 -0.00004 -0.00004 0.00002 188 4XZ 0.00008 -0.00001 0.00001 0.00001 0.00001 189 4YZ 0.00010 -0.00005 0.00003 0.00001 -0.00001 101 102 103 104 105 101 4XZ 0.00065 102 4YZ 0.00032 0.00095 103 13 H 1S 0.00626 -0.00220 0.21519 104 2S 0.00503 -0.00252 0.17214 0.15964 105 14 H 1S 0.00470 0.01047 -0.02461 -0.05110 0.21677 106 2S 0.00364 0.00946 -0.05553 -0.06291 0.17930 107 15 C 1S -0.00012 0.00000 -0.00085 -0.00217 0.00065 108 2S 0.00023 0.00009 0.00272 0.00712 -0.00191 109 2PX 0.00023 0.00020 0.00322 0.00980 -0.00270 110 2PY -0.00014 0.00001 -0.00622 -0.00907 0.00507 111 2PZ -0.00011 0.00009 -0.00156 -0.00119 0.00138 112 3S 0.00033 0.00014 0.00386 0.00946 -0.00317 113 3PX -0.00014 0.00003 -0.00003 -0.00267 -0.00186 114 3PY -0.00001 0.00000 -0.00695 -0.01008 0.00537 115 3PZ -0.00010 -0.00010 -0.00187 -0.00586 0.00104 116 4XX -0.00003 -0.00004 -0.00081 -0.00244 0.00052 117 4YY 0.00003 0.00001 0.00063 0.00159 -0.00043 118 4ZZ -0.00002 0.00002 -0.00004 0.00007 0.00012 119 4XY -0.00003 0.00001 0.00036 0.00069 -0.00038 120 4XZ -0.00001 -0.00004 -0.00022 -0.00119 0.00003 121 4YZ -0.00001 0.00003 0.00038 0.00057 -0.00021 122 16 C 1S -0.00042 0.00008 -0.00569 -0.00774 0.00527 123 2S 0.00107 -0.00035 0.01142 0.01691 -0.00988 124 2PX 0.00081 0.00036 0.02669 0.06151 -0.02033 125 2PY -0.00036 -0.00022 -0.00982 -0.01884 0.00878 126 2PZ -0.00008 0.00084 0.01420 0.03321 -0.00529 127 3S 0.00062 -0.00098 0.02483 0.03965 -0.03048 128 3PX 0.00061 0.00028 0.01504 0.03713 -0.00988 129 3PY -0.00055 0.00030 -0.01742 -0.02693 0.01592 130 3PZ 0.00031 0.00063 0.01523 0.03098 -0.00562 131 4XX -0.00013 0.00010 -0.00108 -0.00018 0.00064 132 4YY 0.00004 -0.00003 0.00009 0.00024 -0.00016 133 4ZZ 0.00001 -0.00002 -0.00012 -0.00138 0.00013 134 4XY 0.00005 0.00003 0.00011 0.00081 0.00028 135 4XZ -0.00010 0.00002 0.00077 0.00156 -0.00112 136 4YZ 0.00011 -0.00001 0.00087 0.00221 -0.00061 137 17 C 1S -0.00023 -0.00005 -0.00017 -0.00101 -0.00089 138 2S 0.00039 0.00009 -0.00011 0.00165 0.00093 139 2PX 0.00156 0.00041 0.00824 0.02949 -0.00030 140 2PY -0.00014 0.00071 0.00090 0.00627 0.00055 141 2PZ 0.00103 0.00021 0.00462 0.02402 0.00171 142 3S 0.00133 0.00091 0.00309 0.00910 0.00695 143 3PX 0.00122 0.00033 0.00533 0.02228 0.00101 144 3PY 0.00003 0.00057 -0.00560 -0.00153 0.00437 145 3PZ 0.00086 0.00004 0.00481 0.01616 0.00150 146 4XX -0.00001 0.00002 -0.00021 0.00068 0.00022 147 4YY 0.00003 -0.00003 0.00033 0.00028 -0.00037 148 4ZZ -0.00007 -0.00001 -0.00032 -0.00144 -0.00001 149 4XY -0.00002 -0.00005 -0.00128 -0.00305 0.00092 150 4XZ 0.00002 0.00000 -0.00034 -0.00062 0.00021 151 4YZ -0.00001 -0.00007 -0.00108 -0.00220 0.00054 152 18 H 1S 0.00000 0.00018 0.00041 0.00365 0.00038 153 2S -0.00012 0.00031 0.00113 0.00549 0.00003 154 19 H 1S 0.00093 -0.00025 0.00330 0.00435 -0.00266 155 2S 0.00077 0.00041 -0.00996 -0.01571 0.01601 156 20 H 1S -0.00018 0.00017 0.00274 0.00043 -0.00222 157 2S -0.00048 -0.00043 0.00831 0.00475 -0.00825 158 21 H 1S -0.00015 -0.00026 -0.00321 -0.01108 0.00165 159 2S -0.00051 -0.00047 -0.00781 -0.02543 0.00327 160 22 O 1S 0.00004 0.00009 0.00282 0.00487 -0.00258 161 2S 0.00001 -0.00023 -0.00546 -0.01002 0.00478 162 2PX -0.00019 -0.00050 -0.01672 -0.04161 0.01275 163 2PY 0.00045 0.00027 -0.00082 -0.00279 0.00189 164 2PZ -0.00013 -0.00117 -0.00972 -0.02837 0.00315 165 3S -0.00009 -0.00005 -0.02004 -0.02790 0.01924 166 3PX -0.00016 -0.00031 -0.01460 -0.03392 0.01150 167 3PY 0.00037 0.00016 -0.00185 -0.00265 0.00251 168 3PZ -0.00011 -0.00101 -0.00719 -0.02417 0.00139 169 4XX 0.00002 -0.00002 0.00151 0.00237 -0.00134 170 4YY 0.00002 -0.00002 0.00015 0.00023 -0.00040 171 4ZZ -0.00003 -0.00001 0.00007 -0.00001 -0.00038 172 4XY -0.00001 -0.00002 -0.00072 -0.00189 0.00065 173 4XZ -0.00002 0.00002 0.00045 0.00068 -0.00033 174 4YZ 0.00000 -0.00003 0.00006 -0.00009 -0.00017 175 23 O 1S 0.00006 0.00003 -0.00084 -0.00168 0.00093 176 2S -0.00013 0.00002 0.00221 0.00460 -0.00183 177 2PX -0.00064 -0.00013 -0.00346 -0.01450 0.00017 178 2PY 0.00020 -0.00009 -0.00090 -0.00447 0.00170 179 2PZ -0.00038 -0.00034 -0.00468 -0.02097 0.00091 180 3S -0.00016 -0.00041 0.00626 0.01140 -0.00731 181 3PX -0.00058 -0.00025 -0.00396 -0.01388 -0.00048 182 3PY 0.00013 -0.00005 -0.00110 -0.00490 0.00153 183 3PZ -0.00046 -0.00017 -0.00449 -0.01876 0.00141 184 4XX 0.00004 0.00003 -0.00013 0.00012 0.00042 185 4YY 0.00001 0.00003 0.00009 0.00034 0.00010 186 4ZZ -0.00002 0.00004 0.00004 -0.00022 0.00013 187 4XY 0.00002 0.00001 0.00016 0.00071 -0.00007 188 4XZ 0.00001 -0.00001 -0.00004 -0.00016 0.00006 189 4YZ -0.00001 -0.00001 -0.00015 0.00001 0.00006 106 107 108 109 110 106 2S 0.17240 107 15 C 1S 0.00001 2.04988 108 2S 0.00066 -0.06565 0.34507 109 2PX -0.00041 0.01935 -0.03141 0.38991 110 2PY 0.00585 0.00000 0.00000 0.00000 0.29478 111 2PZ -0.00251 -0.00691 0.01463 0.02502 -0.00001 112 3S -0.00051 -0.14934 0.26010 -0.06913 0.00000 113 3PX -0.00212 0.01725 -0.03492 0.12989 0.00000 114 3PY 0.00796 0.00000 0.00000 0.00000 0.07132 115 3PZ 0.00150 -0.00162 0.00464 0.00309 -0.00001 116 4XX 0.00096 -0.01697 -0.00181 -0.00429 0.00000 117 4YY -0.00048 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00048 -0.01826 0.00097 -0.01466 0.00000 119 4XY -0.00090 0.00000 0.00000 0.00000 0.02764 120 4XZ 0.00060 -0.00017 -0.00018 -0.01750 0.00000 121 4YZ -0.00118 0.00000 0.00000 0.00000 -0.01018 122 16 C 1S 0.00153 -0.00314 0.00673 0.01268 -0.00315 123 2S -0.00350 0.00638 -0.01754 -0.03068 0.00785 124 2PX -0.01467 -0.01152 0.03150 0.02354 -0.03051 125 2PY 0.00001 0.00990 -0.03286 -0.02100 -0.02359 126 2PZ -0.01674 0.00088 0.00093 -0.02323 0.03727 127 3S -0.02129 0.00659 -0.00918 -0.04600 -0.01697 128 3PX -0.00873 -0.00869 0.01919 0.02153 -0.02817 129 3PY 0.01604 0.00707 -0.01699 -0.00387 -0.02954 130 3PZ -0.00795 -0.00110 0.00906 -0.00787 0.02186 131 4XX -0.00125 -0.00090 0.00265 0.00613 -0.00294 132 4YY 0.00008 0.00096 -0.00239 -0.00375 0.00283 133 4ZZ 0.00120 -0.00057 0.00111 0.00264 -0.00156 134 4XY 0.00041 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00224 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00075 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00225 -0.00314 0.00673 0.01268 0.00315 138 2S 0.00354 0.00638 -0.01754 -0.03068 -0.00785 139 2PX 0.01051 -0.01152 0.03151 0.02354 0.03052 140 2PY 0.00519 -0.00990 0.03286 0.02100 -0.02359 141 2PZ 0.00986 0.00088 0.00093 -0.02323 -0.03727 142 3S 0.00816 0.00659 -0.00918 -0.04600 0.01696 143 3PX 0.01119 -0.00869 0.01919 0.02153 0.02818 144 3PY 0.01101 -0.00707 0.01699 0.00387 -0.02953 145 3PZ 0.00609 -0.00110 0.00906 -0.00788 -0.02186 146 4XX 0.00037 -0.00090 0.00265 0.00613 0.00294 147 4YY -0.00044 0.00096 -0.00239 -0.00374 -0.00283 148 4ZZ -0.00021 -0.00057 0.00111 0.00264 0.00156 149 4XY 0.00096 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00034 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ 0.00087 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S -0.00304 -0.06049 0.12724 -0.05000 -0.00002 153 2S -0.00685 -0.01310 0.03867 -0.02101 -0.00001 154 19 H 1S 0.01259 -0.00639 0.01742 0.02347 -0.02367 155 2S 0.03127 -0.00664 0.01862 0.03204 -0.02340 156 20 H 1S -0.00346 -0.00639 0.01742 0.02347 0.02367 157 2S -0.01426 -0.00664 0.01862 0.03204 0.02340 158 21 H 1S 0.00413 -0.05869 0.11885 -0.21462 0.00001 159 2S 0.00566 -0.00827 0.02348 -0.17717 0.00001 160 22 O 1S -0.00236 0.00368 -0.00203 -0.02027 0.02801 161 2S 0.00441 -0.00672 0.00297 0.04949 -0.06706 162 2PX 0.02354 0.03470 -0.07272 -0.09689 0.17473 163 2PY 0.00792 -0.05992 0.13211 0.18919 -0.22061 164 2PZ 0.02458 -0.01055 0.01807 0.03499 -0.06336 165 3S 0.01852 0.01957 -0.05251 0.03486 -0.03408 166 3PX 0.01922 0.01125 -0.02666 -0.05640 0.07988 167 3PY 0.00760 -0.03577 0.07755 0.11135 -0.13354 168 3PZ 0.01707 -0.00085 -0.00023 0.00520 -0.02261 169 4XX -0.00120 -0.00075 0.00110 -0.00914 0.00066 170 4YY 0.00027 -0.00707 0.01324 0.01503 -0.01035 171 4ZZ -0.00064 0.00146 -0.00268 -0.00327 0.00276 172 4XY 0.00086 0.00478 -0.00902 -0.00117 0.00633 173 4XZ -0.00069 0.00072 -0.00063 0.00111 -0.00043 174 4YZ 0.00077 -0.00109 0.00218 0.00149 0.00046 175 23 O 1S 0.00141 0.00368 -0.00203 -0.02027 -0.02801 176 2S -0.00309 -0.00672 0.00297 0.04949 0.06706 177 2PX -0.00321 0.03470 -0.07272 -0.09690 -0.17474 178 2PY 0.00048 0.05992 -0.13211 -0.18919 -0.22062 179 2PZ -0.00475 -0.01055 0.01805 0.03497 0.06333 180 3S -0.00846 0.01957 -0.05251 0.03486 0.03408 181 3PX -0.00270 0.01125 -0.02666 -0.05640 -0.07988 182 3PY 0.00017 0.03577 -0.07755 -0.11135 -0.13355 183 3PZ -0.00447 -0.00084 -0.00024 0.00519 0.02259 184 4XX 0.00082 -0.00075 0.00110 -0.00914 -0.00066 185 4YY 0.00013 -0.00707 0.01324 0.01503 0.01035 186 4ZZ -0.00029 0.00146 -0.00268 -0.00327 -0.00276 187 4XY 0.00013 -0.00478 0.00902 0.00118 0.00633 188 4XZ 0.00020 0.00071 -0.00063 0.00111 0.00043 189 4YZ 0.00020 0.00109 -0.00217 -0.00148 0.00046 111 112 113 114 115 111 2PZ 0.46073 112 3S 0.01020 0.23163 113 3PX -0.00346 -0.03445 0.05548 114 3PY -0.00001 0.00000 0.00000 0.02777 115 3PZ 0.16104 -0.00046 0.00131 0.00000 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02223 0.00474 -0.00612 0.00000 0.00601 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01530 0.00242 -0.00337 0.00000 -0.00255 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01056 -0.00295 -0.00561 123 2S 0.01915 -0.01295 -0.01965 0.00741 0.00942 124 2PX -0.02701 0.04935 -0.00272 -0.03168 -0.01389 125 2PY 0.00821 -0.04940 -0.01597 -0.00310 0.00428 126 2PZ -0.00102 -0.00081 -0.03445 0.02777 -0.00634 127 3S 0.03497 0.00518 -0.02794 -0.00490 0.00687 128 3PX -0.02188 0.02303 -0.00700 -0.01051 -0.01224 129 3PY -0.00445 -0.02300 0.00175 0.00031 0.00257 130 3PZ -0.00484 0.01582 -0.01562 0.00461 -0.00742 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 137 17 C 1S -0.00738 0.01015 0.01056 0.00295 -0.00561 138 2S 0.01914 -0.01295 -0.01965 -0.00741 0.00942 139 2PX -0.02701 0.04936 -0.00272 0.03169 -0.01388 140 2PY -0.00821 0.04941 0.01598 -0.00309 -0.00428 141 2PZ -0.00103 -0.00080 -0.03445 -0.02777 -0.00635 142 3S 0.03497 0.00519 -0.02794 0.00490 0.00687 143 3PX -0.02187 0.02303 -0.00700 0.01051 -0.01224 144 3PY 0.00445 0.02300 -0.00175 0.00031 -0.00257 145 3PZ -0.00484 0.01582 -0.01562 -0.00461 -0.00742 146 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 152 18 H 1S 0.27568 0.10521 -0.03675 -0.00001 0.08871 153 2S 0.22749 0.03139 -0.02457 0.00000 0.06330 154 19 H 1S -0.00882 0.02692 0.01896 -0.01605 0.00208 155 2S -0.02333 0.02466 0.02622 -0.01284 0.00067 156 20 H 1S -0.00881 0.02692 0.01896 0.01605 0.00208 157 2S -0.02333 0.02466 0.02622 0.01284 0.00067 158 21 H 1S -0.17361 0.11412 -0.06666 0.00000 -0.04682 159 2S -0.16452 0.03154 -0.03657 0.00000 -0.02965 160 22 O 1S 0.00807 0.02965 0.00241 0.00259 -0.00277 161 2S -0.01880 -0.07504 -0.00617 -0.00242 0.00519 162 2PX 0.03593 -0.04357 -0.01035 0.07794 0.04616 163 2PY -0.06961 0.09851 0.06250 -0.01594 -0.02574 164 2PZ -0.01036 0.00491 0.04481 -0.01980 0.04519 165 3S -0.01699 -0.13434 -0.01247 0.00765 0.01191 166 3PX 0.00577 -0.01208 -0.00013 0.04105 0.02741 167 3PY -0.03803 0.05908 0.03572 -0.00585 -0.01361 168 3PZ -0.02126 -0.00684 0.02735 -0.00585 0.02750 169 4XX -0.00076 0.00253 -0.00327 -0.00023 0.00008 170 4YY -0.00494 0.00995 0.00460 -0.00088 -0.00198 171 4ZZ 0.00639 -0.00061 -0.00084 0.00006 0.00090 172 4XY 0.00327 -0.00667 0.00074 0.00320 0.00251 173 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 174 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 175 23 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 176 2S -0.01879 -0.07504 -0.00617 0.00242 0.00520 177 2PX 0.03591 -0.04357 -0.01035 -0.07795 0.04615 178 2PY 0.06958 -0.09851 -0.06251 -0.01595 0.02573 179 2PZ -0.01035 0.00490 0.04481 0.01979 0.04520 180 3S -0.01698 -0.13434 -0.01247 -0.00765 0.01191 181 3PX 0.00576 -0.01208 -0.00013 -0.04105 0.02741 182 3PY 0.03802 -0.05908 -0.03573 -0.00585 0.01360 183 3PZ -0.02125 -0.00684 0.02734 0.00584 0.02750 184 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 185 4YY -0.00494 0.00995 0.00460 0.00088 -0.00198 186 4ZZ 0.00639 -0.00061 -0.00084 -0.00006 0.00090 187 4XY -0.00327 0.00667 -0.00074 0.00320 -0.00251 188 4XZ -0.00699 0.00039 0.00116 0.00090 -0.00266 189 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00197 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 125 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00227 -0.00268 127 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00163 128 3PX -0.00316 0.00456 -0.00388 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00065 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00017 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00197 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00163 143 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00065 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01009 -0.01175 0.01845 0.00000 -0.00998 153 2S -0.01136 -0.00629 0.01677 0.00000 -0.01245 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 158 21 H 1S 0.01188 -0.01320 -0.00197 0.00000 0.01732 159 2S 0.01581 -0.01024 -0.00598 0.00000 0.01984 160 22 O 1S 0.00099 -0.00619 0.00363 0.00596 0.00064 161 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 162 2PX 0.02081 -0.02163 0.00451 0.00416 0.00781 163 2PY 0.00948 -0.00439 -0.00733 -0.02791 -0.00848 164 2PZ 0.01054 0.00454 -0.01649 -0.01232 0.01795 165 3S -0.00485 0.02277 -0.01117 -0.01300 0.00159 166 3PX 0.01458 -0.01356 0.00075 -0.00047 0.00694 167 3PY 0.00613 -0.00340 -0.00409 -0.01782 -0.00506 168 3PZ 0.00906 0.00146 -0.01070 -0.00718 0.01304 169 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 172 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 173 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 174 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 175 23 O 1S 0.00099 -0.00619 0.00363 -0.00596 0.00064 176 2S -0.00186 0.01488 -0.00782 0.01406 -0.00192 177 2PX 0.02081 -0.02163 0.00451 -0.00417 0.00781 178 2PY -0.00949 0.00439 0.00733 -0.02791 0.00847 179 2PZ 0.01054 0.00454 -0.01649 0.01232 0.01795 180 3S -0.00485 0.02277 -0.01118 0.01301 0.00159 181 3PX 0.01458 -0.01357 0.00075 0.00047 0.00694 182 3PY -0.00613 0.00340 0.00409 -0.01783 0.00506 183 3PZ 0.00906 0.00146 -0.01070 0.00717 0.01304 184 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 187 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 188 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 189 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00055 -0.06334 0.33257 124 2PX -0.00624 -0.01176 0.01998 0.35371 125 2PY 0.00076 -0.00634 0.01501 -0.03631 0.42804 126 2PZ -0.00037 0.01404 -0.02170 0.01905 0.02886 127 3S 0.00114 -0.17198 0.27273 0.08759 -0.01080 128 3PX -0.00306 -0.02120 0.04292 0.18177 -0.03494 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11867 130 3PZ -0.00113 0.00675 -0.02185 0.07208 -0.00936 131 4XX 0.00104 -0.01239 -0.01159 -0.01053 -0.00768 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00141 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02249 0.16744 139 2PX 0.00624 -0.01094 0.02249 0.16290 -0.01403 140 2PY 0.00076 0.08149 -0.16745 0.01403 -0.32253 141 2PZ 0.00037 -0.00945 0.01922 0.10689 -0.03104 142 3S -0.00114 0.00367 0.02478 0.04729 0.13773 143 3PX 0.00306 -0.00176 0.00269 0.10791 -0.01351 144 3PY 0.00150 0.00214 -0.01919 0.01647 -0.09538 145 3PZ 0.00113 -0.00504 0.01675 0.06605 -0.03742 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00871 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01305 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00094 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01540 -0.02377 -0.00702 153 2S 0.00000 -0.00610 0.01493 -0.04142 0.00542 154 19 H 1S -0.00185 -0.06712 0.13219 0.07498 -0.16956 155 2S -0.00224 -0.01673 0.03913 0.03836 -0.14224 156 20 H 1S 0.00185 0.01685 -0.03779 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07153 158 21 H 1S 0.00000 -0.00128 0.00251 -0.00526 -0.00494 159 2S 0.00000 0.00095 -0.00187 -0.03558 0.00678 160 22 O 1S -0.00161 0.00575 -0.00817 0.02660 0.00953 161 2S 0.00409 -0.01014 0.01260 -0.06256 -0.03255 162 2PX -0.01289 -0.05526 0.11975 -0.16220 -0.10595 163 2PY 0.00887 -0.02650 0.05514 -0.08200 -0.03447 164 2PZ -0.02082 0.03853 -0.07484 0.18835 0.07734 165 3S 0.00066 0.00858 -0.01457 -0.03692 0.02899 166 3PX -0.00860 -0.02442 0.05739 -0.09467 -0.05563 167 3PY 0.00511 -0.02158 0.04412 -0.05065 -0.03050 168 3PZ -0.01492 0.01944 -0.03656 0.09280 0.04358 169 4XX -0.00022 -0.00264 0.00397 0.00732 -0.00643 170 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 171 4ZZ 0.00039 -0.00133 0.00154 -0.00646 -0.00547 172 4XY -0.00046 -0.00424 0.00849 -0.00830 0.00376 173 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 174 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 175 23 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00187 176 2S -0.00409 0.00707 -0.01595 0.01455 -0.01745 177 2PX 0.01288 0.00948 -0.02371 -0.05406 -0.04110 178 2PY 0.00886 -0.02371 0.05641 -0.02194 0.05732 179 2PZ 0.02082 0.00043 -0.00376 -0.05069 0.04293 180 3S -0.00066 -0.00448 -0.00280 0.04408 0.02610 181 3PX 0.00860 0.00713 -0.01771 -0.04782 -0.02586 182 3PY 0.00510 -0.01440 0.03755 -0.02403 0.04144 183 3PZ 0.01492 0.00259 -0.00728 -0.05535 0.03221 184 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 185 4YY -0.00036 0.00145 -0.00240 0.00041 -0.00269 186 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 187 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 188 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 189 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 126 127 128 129 130 126 2PZ 0.37250 127 3S -0.02659 0.29972 128 3PX 0.08695 0.06707 0.12473 129 3PY -0.01996 0.00400 -0.03310 0.05430 130 3PZ 0.15203 0.00051 0.06146 -0.02262 0.08174 131 4XX 0.01099 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00455 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00675 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00864 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00946 0.00367 -0.00176 -0.00213 -0.00505 138 2S 0.01924 0.02478 0.00269 0.01918 0.01675 139 2PX 0.10689 0.04729 0.10791 -0.01647 0.06606 140 2PY 0.03100 -0.13774 0.01350 -0.09537 0.03740 141 2PZ 0.12973 0.06412 0.06752 -0.01935 0.08653 142 3S 0.06414 -0.03678 0.02455 -0.00690 0.03436 143 3PX 0.06753 0.02455 0.06258 -0.01792 0.05315 144 3PY 0.01934 0.00689 0.01792 -0.01861 0.01742 145 3PZ 0.08653 0.03436 0.05315 -0.01742 0.04910 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00197 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00303 -0.00620 152 18 H 1S 0.01455 0.03113 -0.01289 -0.01181 0.00640 153 2S 0.01429 0.02963 -0.01984 -0.00734 0.00350 154 19 H 1S -0.18397 0.13427 0.02269 -0.03640 -0.06120 155 2S -0.16122 0.04263 -0.00484 -0.02193 -0.05495 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00021 157 2S 0.00607 -0.06765 -0.00799 -0.02647 -0.00149 158 21 H 1S 0.00591 -0.00401 -0.00738 0.00321 0.00178 159 2S -0.02528 -0.02481 -0.03243 0.01792 -0.02142 160 22 O 1S -0.02436 0.03492 -0.00475 0.01020 0.00952 161 2S 0.05494 -0.08913 0.01373 -0.02120 -0.02437 162 2PX 0.18093 0.03540 -0.03146 -0.01152 0.03241 163 2PY 0.07954 0.06760 0.02143 0.04807 0.00629 164 2PZ -0.08634 -0.08963 0.07251 0.03328 -0.03091 165 3S 0.05865 -0.13467 0.02485 -0.01206 -0.02985 166 3PX 0.08461 0.00259 -0.02166 0.00067 0.00691 167 3PY 0.06484 0.05257 0.01952 0.02862 0.00931 168 3PZ -0.06402 -0.05650 0.03125 0.02423 -0.02963 169 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 171 4ZZ -0.00851 0.00369 -0.00568 -0.00102 -0.00309 172 4XY 0.00942 0.00425 -0.00179 0.00214 0.00152 173 4XZ -0.00103 -0.00578 0.00025 0.00086 0.00111 174 4YZ -0.00307 -0.00522 0.00470 -0.00169 0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 -0.00839 -0.00190 176 2S -0.01528 0.04462 -0.00142 0.01356 0.00722 177 2PX -0.03138 -0.03899 -0.06130 -0.00425 -0.00347 178 2PY 0.01760 0.12849 0.02258 0.07207 -0.02405 179 2PZ -0.05474 -0.01853 -0.06052 0.04181 -0.03842 180 3S -0.04176 0.08732 0.00886 0.03795 -0.00346 181 3PX -0.03641 -0.03135 -0.05162 0.00043 -0.01115 182 3PY 0.00843 0.08186 0.00998 0.05020 -0.01958 183 3PZ -0.04924 -0.02232 -0.05506 0.03132 -0.03403 184 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 187 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 188 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 189 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00871 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01305 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00508 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00030 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00334 0.00174 0.00117 153 2S 0.00366 0.00073 -0.00572 0.00256 0.00167 154 19 H 1S -0.00934 -0.00167 0.00676 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00295 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00002 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 -0.00470 0.00505 161 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01398 0.00449 -0.02005 163 2PY 0.01046 -0.01653 0.00638 -0.01261 -0.01476 164 2PZ -0.02940 0.00565 0.02477 -0.01651 0.00339 165 3S 0.00468 -0.00024 0.00267 0.01469 -0.00972 166 3PX -0.00783 -0.00558 0.01124 -0.00028 -0.01187 167 3PY 0.00632 -0.01096 0.00436 -0.00711 -0.01042 168 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00064 169 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 172 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 173 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 174 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 178 2PY 0.00010 -0.00537 0.00049 0.00300 -0.00140 179 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00091 180 3S -0.00165 0.00285 -0.00035 0.00067 0.00291 181 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 182 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 183 3PZ -0.00153 -0.00135 0.00229 0.00166 -0.00036 184 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 187 4XY 0.00042 -0.00039 0.00016 0.00033 -0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01176 0.01998 0.35371 140 2PY -0.00039 0.00634 -0.01501 0.03630 0.42805 141 2PZ 0.01358 0.01404 -0.02170 0.01906 -0.02885 142 3S -0.00473 -0.17198 0.27273 0.08760 0.01081 143 3PX 0.00509 -0.02120 0.04292 0.18178 0.03494 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00675 -0.02185 0.07208 0.00935 146 4XX 0.00048 -0.01239 -0.01159 -0.01053 0.00768 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00141 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01029 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01540 -0.02377 0.00702 153 2S -0.00088 -0.00610 0.01493 -0.04142 -0.00542 154 19 H 1S 0.01345 0.01685 -0.03778 -0.01256 0.04264 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07154 156 20 H 1S -0.00701 -0.06712 0.13219 0.07497 0.16958 157 2S -0.00665 -0.01673 0.03913 0.03834 0.14225 158 21 H 1S -0.00136 -0.00128 0.00251 -0.00527 0.00494 159 2S -0.00382 0.00095 -0.00187 -0.03558 -0.00678 160 22 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00188 161 2S -0.00922 0.00707 -0.01595 0.01455 0.01746 162 2PX -0.01220 0.00948 -0.02371 -0.05406 0.04110 163 2PY 0.00926 0.02371 -0.05641 0.02195 0.05732 164 2PZ 0.00084 0.00044 -0.00377 -0.05070 -0.04292 165 3S -0.01448 -0.00448 -0.00280 0.04409 -0.02609 166 3PX -0.00699 0.00713 -0.01771 -0.04782 0.02586 167 3PY 0.00564 0.01439 -0.03754 0.02403 0.04145 168 3PZ -0.00083 0.00260 -0.00728 -0.05535 -0.03220 169 4XX 0.00013 0.00035 -0.00011 0.00296 0.00359 170 4YY 0.00074 0.00145 -0.00240 0.00041 0.00269 171 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 172 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 173 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 174 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 175 23 O 1S -0.00031 0.00575 -0.00817 0.02660 -0.00953 176 2S 0.00054 -0.01014 0.01260 -0.06256 0.03255 177 2PX 0.00542 -0.05526 0.11975 -0.16220 0.10593 178 2PY -0.00364 0.02649 -0.05513 0.08198 -0.03445 179 2PZ -0.00347 0.03854 -0.07485 0.18837 -0.07733 180 3S 0.00097 0.00859 -0.01458 -0.03693 -0.02899 181 3PX 0.00252 -0.02442 0.05739 -0.09467 0.05562 182 3PY -0.00270 0.02158 -0.04411 0.05064 -0.03048 183 3PZ -0.00313 0.01944 -0.03657 0.09281 -0.04358 184 4XX 0.00008 -0.00264 0.00397 0.00732 0.00643 185 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 186 4ZZ -0.00041 -0.00133 0.00154 -0.00647 0.00547 187 4XY -0.00019 0.00424 -0.00849 0.00830 0.00376 188 4XZ 0.00008 0.00528 -0.00877 0.00426 -0.00366 189 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 141 142 143 144 145 141 2PZ 0.37249 142 3S -0.02659 0.29973 143 3PX 0.08694 0.06708 0.12474 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15202 0.00051 0.06146 0.02262 0.08173 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00454 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 150 4XZ -0.00676 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00864 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03113 -0.01289 0.01181 0.00640 153 2S 0.01429 0.02963 -0.01985 0.00734 0.00350 154 19 H 1S -0.00218 -0.07011 -0.00642 0.02494 -0.00021 155 2S 0.00608 -0.06765 -0.00799 0.02647 -0.00149 156 20 H 1S -0.18396 0.13428 0.02269 0.03640 -0.06120 157 2S -0.16121 0.04263 -0.00485 0.02193 -0.05495 158 21 H 1S 0.00591 -0.00401 -0.00738 -0.00321 0.00178 159 2S -0.02528 -0.02481 -0.03243 -0.01793 -0.02142 160 22 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 161 2S -0.01528 0.04462 -0.00142 -0.01356 0.00722 162 2PX -0.03137 -0.03900 -0.06130 0.00425 -0.00347 163 2PY -0.01759 -0.12849 -0.02257 0.07207 0.02406 164 2PZ -0.05475 -0.01855 -0.06052 -0.04181 -0.03842 165 3S -0.04175 0.08733 0.00886 -0.03795 -0.00346 166 3PX -0.03641 -0.03135 -0.05161 -0.00043 -0.01115 167 3PY -0.00842 -0.08186 -0.00997 0.05021 0.01958 168 3PZ -0.04924 -0.02234 -0.05506 -0.03131 -0.03403 169 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 172 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 173 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 174 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 175 23 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00952 176 2S 0.05495 -0.08913 0.01373 0.02120 -0.02437 177 2PX 0.18094 0.03539 -0.03146 0.01151 0.03240 178 2PY -0.07953 -0.06758 -0.02145 0.04808 -0.00628 179 2PZ -0.08636 -0.08964 0.07251 -0.03327 -0.03092 180 3S 0.05864 -0.13468 0.02484 0.01206 -0.02986 181 3PX 0.08461 0.00258 -0.02166 -0.00067 0.00691 182 3PY -0.06483 -0.05256 -0.01953 0.02862 -0.00930 183 3PZ -0.06404 -0.05651 0.03126 -0.02423 -0.02964 184 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 186 4ZZ -0.00851 0.00370 -0.00568 0.00102 -0.00309 187 4XY -0.00942 -0.00425 0.00179 0.00214 -0.00152 188 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 189 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00217 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00844 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 163 2PY -0.00010 0.00537 -0.00049 0.00300 0.00140 164 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 165 3S -0.00164 0.00285 -0.00035 -0.00067 0.00291 166 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 167 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 168 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00036 169 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 172 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 176 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 177 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 178 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 179 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 180 3S 0.00468 -0.00025 0.00267 -0.01469 -0.00972 181 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 182 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 183 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 187 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 188 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 189 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22384 153 2S 0.00088 0.16995 0.15547 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02133 -0.03375 0.15897 0.14252 156 20 H 1S -0.01346 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00014 158 21 H 1S 0.00136 -0.04284 -0.07925 0.00315 0.01186 159 2S 0.00381 -0.08779 -0.11042 0.00885 0.02651 160 22 O 1S 0.00031 0.01123 0.00725 0.01282 0.01379 161 2S -0.00054 -0.02518 -0.01491 -0.02690 -0.02820 162 2PX -0.00542 -0.00184 -0.02327 -0.01029 -0.00389 163 2PY -0.00363 -0.01429 -0.03433 0.02050 0.02782 164 2PZ 0.00347 -0.06396 -0.11725 0.05198 0.09370 165 3S -0.00097 -0.05214 -0.03216 -0.06288 -0.05496 166 3PX -0.00252 -0.01062 -0.03138 0.00199 0.01334 167 3PY -0.00270 -0.00657 -0.02008 0.01344 0.01586 168 3PZ 0.00313 -0.05253 -0.08474 0.04014 0.06766 169 4XX -0.00008 0.00088 -0.00049 0.00263 0.00065 170 4YY -0.00034 0.00015 -0.00212 0.00078 0.00208 171 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00237 172 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 173 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 174 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 175 23 O 1S -0.00413 0.01123 0.00725 -0.00279 -0.00197 176 2S 0.00922 -0.02518 -0.01491 0.00880 0.00720 177 2PX 0.01220 -0.00184 -0.02327 0.02792 0.05717 178 2PY 0.00927 0.01430 0.03434 -0.02038 -0.04583 179 2PZ -0.00084 -0.06396 -0.11725 -0.00863 0.00700 180 3S 0.01448 -0.05214 -0.03216 0.01003 -0.00120 181 3PX 0.00699 -0.01062 -0.03138 0.02086 0.04128 182 3PY 0.00564 0.00658 0.02009 -0.01409 -0.02974 183 3PZ 0.00083 -0.05253 -0.08473 -0.00677 0.00661 184 4XX -0.00013 0.00088 -0.00049 -0.00019 0.00011 185 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 186 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 187 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 188 4XZ -0.00001 -0.00491 -0.00411 0.00087 0.00097 189 4YZ 0.00010 -0.00201 0.00132 -0.00058 -0.00074 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15897 0.14253 158 21 H 1S 0.00315 0.01186 0.22403 159 2S 0.00885 0.02652 0.19017 0.21157 160 22 O 1S -0.00279 -0.00197 0.00801 0.00100 2.07561 161 2S 0.00880 0.00720 -0.02061 -0.00591 -0.17780 162 2PX 0.02792 0.05717 0.06403 0.12383 0.00636 163 2PY 0.02038 0.04583 -0.01288 -0.03428 0.03934 164 2PZ -0.00863 0.00701 0.05216 0.13126 -0.01473 165 3S 0.01003 -0.00120 -0.03252 0.00354 -0.24635 166 3PX 0.02086 0.04128 0.05656 0.09829 0.00455 167 3PY 0.01409 0.02974 -0.00786 -0.02123 0.02576 168 3PZ -0.00676 0.00661 0.04855 0.10795 -0.01067 169 4XX -0.00019 0.00011 0.00535 0.00406 -0.01619 170 4YY 0.00068 0.00223 -0.00056 -0.00325 -0.01262 171 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.01277 172 4XY -0.00091 0.00028 -0.00115 0.00318 0.00166 173 4XZ 0.00087 0.00097 0.00171 0.00188 0.00340 174 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00109 175 23 O 1S 0.01282 0.01379 0.00801 0.00100 0.00077 176 2S -0.02690 -0.02820 -0.02061 -0.00590 -0.00160 177 2PX -0.01029 -0.00388 0.06403 0.12383 0.00910 178 2PY -0.02051 -0.02783 0.01287 0.03427 -0.01112 179 2PZ 0.05198 0.09371 0.05216 0.13126 -0.00309 180 3S -0.06287 -0.05495 -0.03251 0.00355 -0.01102 181 3PX 0.00200 0.01335 0.05656 0.09829 0.01177 182 3PY -0.01345 -0.01587 0.00786 0.02122 -0.00498 183 3PZ 0.04014 0.06766 0.04855 0.10795 -0.00396 184 4XX 0.00263 0.00065 0.00535 0.00405 0.00000 185 4YY 0.00078 0.00208 -0.00056 -0.00325 0.00031 186 4ZZ 0.00410 0.00237 -0.00300 -0.00390 -0.00004 187 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00099 188 4XZ -0.00342 -0.00108 0.00171 0.00188 -0.00039 189 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01603 0.61891 163 2PY -0.07420 0.05184 0.66750 164 2PZ 0.02195 0.12922 -0.00022 0.74390 165 3S 0.59440 -0.01669 -0.21224 0.11211 0.76069 166 3PX -0.01074 0.37209 0.06148 0.14986 -0.01069 167 3PY -0.04951 0.05984 0.42595 -0.00052 -0.13518 168 3PZ 0.01634 0.13509 -0.00841 0.49386 0.07653 169 4XX -0.00080 0.00624 -0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00035 0.04102 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 -0.00627 -0.01860 -0.01080 172 4XY -0.00377 0.02715 0.00461 0.00501 -0.00352 173 4XZ -0.00727 -0.00843 -0.00122 0.00375 -0.00701 174 4YZ 0.00217 0.00342 -0.00832 0.02954 0.00677 175 23 O 1S -0.00160 0.00910 0.01112 -0.00309 -0.01102 176 2S 0.00452 -0.01812 -0.02882 0.00329 0.02308 177 2PX -0.01812 0.00972 -0.00655 0.01635 -0.07519 178 2PY 0.02882 0.00655 0.13503 0.00429 0.06164 179 2PZ 0.00329 0.01635 -0.00427 -0.01312 0.01887 180 3S 0.02308 -0.07519 -0.06163 0.01887 0.06982 181 3PX -0.02562 0.02099 -0.00494 0.01556 -0.06314 182 3PY 0.01321 0.01229 0.10394 0.00627 0.03227 183 3PZ 0.00692 0.01000 -0.00410 -0.01051 0.01405 184 4XX 0.00009 0.00255 -0.00359 -0.00261 0.00030 185 4YY -0.00108 -0.00115 0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 -0.00079 -0.00135 0.00033 187 4XY 0.00234 -0.00158 0.00245 -0.00155 0.00364 188 4XZ 0.00093 0.00036 0.00260 0.00268 0.00163 189 4YZ -0.00137 -0.00055 -0.00314 0.00084 -0.00165 166 167 168 169 170 166 3PX 0.23555 167 3PY 0.05352 0.27450 168 3PZ 0.12926 -0.00434 0.33563 169 4XX 0.00334 -0.00251 0.00185 0.00074 170 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 -0.00415 -0.01187 0.00002 -0.00029 172 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 173 4XZ -0.00438 -0.00132 0.00179 -0.00011 0.00005 174 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 175 23 O 1S 0.01177 0.00498 -0.00396 0.00000 0.00031 176 2S -0.02562 -0.01321 0.00692 0.00009 -0.00108 177 2PX 0.02099 -0.01229 0.00999 0.00255 -0.00115 178 2PY 0.00494 0.10394 0.00411 0.00359 -0.00255 179 2PZ 0.01556 -0.00626 -0.01050 -0.00261 -0.00063 180 3S -0.06313 -0.03227 0.01405 0.00030 -0.00505 181 3PX 0.02450 -0.00922 0.01260 0.00108 -0.00019 182 3PY 0.00922 0.07743 0.00649 0.00177 -0.00042 183 3PZ 0.01260 -0.00648 -0.00573 -0.00182 -0.00089 184 4XX 0.00108 -0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 -0.00037 -0.00048 0.00001 -0.00023 187 4XY -0.00128 0.00200 -0.00105 0.00004 0.00016 188 4XZ 0.00074 0.00161 0.00200 -0.00003 0.00012 189 4YZ -0.00027 -0.00232 0.00130 -0.00004 -0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY -0.00025 0.00154 173 4XZ -0.00011 -0.00035 0.00055 174 4YZ -0.00061 -0.00006 0.00011 0.00156 175 23 O 1S -0.00004 0.00099 -0.00039 -0.00056 2.07561 176 2S 0.00051 -0.00234 0.00093 0.00137 -0.17780 177 2PX 0.00203 0.00158 0.00036 0.00055 0.00636 178 2PY 0.00079 0.00245 -0.00261 -0.00314 -0.03934 179 2PZ -0.00135 0.00155 0.00268 -0.00084 -0.01474 180 3S 0.00033 -0.00364 0.00163 0.00165 -0.24635 181 3PX 0.00127 0.00128 0.00074 0.00027 0.00455 182 3PY 0.00037 0.00200 -0.00161 -0.00232 -0.02576 183 3PZ -0.00048 0.00105 0.00200 -0.00130 -0.01067 184 4XX 0.00001 -0.00004 -0.00003 0.00004 -0.01619 185 4YY -0.00023 -0.00016 0.00012 0.00005 -0.01262 186 4ZZ 0.00030 0.00004 -0.00017 -0.00001 -0.01277 187 4XY -0.00004 -0.00043 -0.00001 0.00006 -0.00166 188 4XZ -0.00017 0.00001 0.00010 -0.00001 0.00340 189 4YZ 0.00001 0.00006 0.00001 -0.00017 0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01602 0.61891 178 2PY 0.07420 -0.05185 0.66750 179 2PZ 0.02196 0.12921 0.00021 0.74389 180 3S 0.59440 -0.01668 0.21222 0.11214 0.76069 181 3PX -0.01074 0.37209 -0.06150 0.14986 -0.01068 182 3PY 0.04951 -0.05986 0.42595 0.00051 0.13517 183 3PZ 0.01634 0.13508 0.00840 0.49385 0.07655 184 4XX -0.00080 0.00624 0.00495 0.00255 -0.00067 185 4YY -0.00841 0.00035 -0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 0.00627 -0.01861 -0.01080 187 4XY 0.00377 -0.02715 0.00461 -0.00501 0.00352 188 4XZ -0.00727 -0.00843 0.00122 0.00375 -0.00700 189 4YZ -0.00217 -0.00342 -0.00832 -0.02954 -0.00677 181 182 183 184 185 181 3PX 0.23555 182 3PY -0.05354 0.27450 183 3PZ 0.12926 0.00433 0.33563 184 4XX 0.00334 0.00251 0.00185 0.00074 185 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 0.00415 -0.01188 0.00002 -0.00029 187 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 188 4XZ -0.00438 0.00133 0.00179 -0.00011 0.00005 189 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00025 0.00154 188 4XZ -0.00011 0.00035 0.00055 189 4YZ 0.00061 -0.00006 -0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 17 2S -0.00046 0.00935 0.00000 0.03966 0.00000 18 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 19 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 21 3S -0.00031 0.01099 0.00000 0.03106 0.00000 22 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 23 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 25 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 27 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 28 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 47 2S -0.00055 0.01175 0.00109 0.00958 0.03309 48 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 49 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 50 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 51 3S -0.00073 0.01369 0.00012 0.00626 0.03439 52 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 53 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 54 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 55 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 56 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 57 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 58 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 59 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 60 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01527 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00013 0.00000 0.00052 0.00003 67 8 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 68 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 72 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 73 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 74 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 75 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 76 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 77 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 90 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 93 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 94 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 95 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 96 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 97 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00014 0.00018 0.00002 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 124 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 127 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 128 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 129 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 130 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 142 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 143 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 144 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 145 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 166 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 167 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05818 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 17 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 18 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 19 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 20 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 21 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 22 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 23 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 24 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 25 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 26 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 27 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 28 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 47 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 48 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 49 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 50 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 51 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 52 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 53 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 54 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 55 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 56 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 57 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 58 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 59 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 60 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00864 0.00743 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 65 7 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 66 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 67 8 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 68 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 69 9 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 70 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 71 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 72 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 73 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 74 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 75 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 76 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 77 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 78 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 79 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 80 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 82 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 84 10 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 85 2S 0.00032 0.00000 0.00031 0.00023 0.00000 86 11 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 87 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 88 12 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 89 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 90 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 91 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 92 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 93 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 94 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 95 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 96 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 97 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 98 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 99 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 100 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 101 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 102 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 103 13 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 104 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 105 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 106 2S 0.00085 0.00129 0.00040 0.00019 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 124 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 125 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 126 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 127 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 128 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 129 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 130 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 131 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 132 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 133 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 139 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 140 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 141 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 142 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 143 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 144 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 145 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 146 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 155 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00014 0.00029 0.00024 0.00042 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 162 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 163 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 164 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 165 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 166 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 167 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 168 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 169 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 170 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 171 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00001 0.00000 0.00001 0.00000 177 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 179 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 180 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 181 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 182 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 183 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 184 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 19 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 21 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 23 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 47 2S -0.00045 0.00170 0.00010 0.00017 0.00145 48 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 49 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 50 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 51 3S -0.00065 0.00204 0.00005 0.00000 0.00074 52 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 53 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 54 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 55 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 56 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 57 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 58 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 59 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 60 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 61 5 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 62 2S -0.00130 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 68 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 75 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 76 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 77 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00001 0.00000 90 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 93 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 94 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 95 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 96 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00006 0.00000 0.00002 0.00000 128 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 130 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.01370 0.32755 18 2PX 0.00000 0.00000 0.35515 19 2PY 0.00000 0.00000 0.00000 0.41443 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 21 3S -0.02917 0.19680 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 25 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 32 2S -0.00055 0.01175 0.00109 0.00958 0.03309 33 2PX -0.00010 0.00158 0.01558 0.00035 0.00939 34 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02653 35 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 36 3S -0.00073 0.01369 0.00012 0.00626 0.03439 37 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 38 3PY -0.00067 0.00769 -0.00075 -0.00083 0.01065 39 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 40 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 41 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 42 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 43 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 44 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 45 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 48 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 49 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 50 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 51 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 52 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 53 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 54 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 57 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02420 0.05812 64 2S -0.00121 0.01248 0.01123 0.01527 0.03819 65 7 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 66 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00013 0.00000 0.00052 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 71 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 74 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 75 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 76 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 77 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00291 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00014 0.00018 0.00002 0.00021 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 92 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 94 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 95 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 96 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 127 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 128 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 129 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 130 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 142 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 143 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 144 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 145 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 181 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00000 0.14683 23 3PY 0.00000 0.00000 0.05806 24 3PZ 0.00000 0.00000 0.00000 0.05818 25 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 26 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 32 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 33 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 34 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 35 2PZ 0.01332 0.00536 0.01498 0.00074 -0.00062 36 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 37 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 38 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 39 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 40 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 41 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 42 4ZZ 0.00253 0.00048 0.00106 -0.00076 -0.00002 43 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 44 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 45 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 46 4 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 47 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 48 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 49 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 50 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 51 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 52 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 53 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 54 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 55 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 56 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 57 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 58 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 59 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 60 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02404 -0.00036 64 2S 0.03625 0.00864 0.00742 0.01857 0.00032 65 7 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 66 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 67 8 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 68 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 69 9 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 70 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 71 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 72 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 73 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 74 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 75 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 76 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 77 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 78 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 79 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 80 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 81 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 83 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 84 10 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 85 2S 0.00085 0.00129 0.00040 0.00019 0.00000 86 11 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 87 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 88 12 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 89 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 90 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 91 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 92 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 93 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 94 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 95 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 96 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 97 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 98 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 99 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 101 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 103 13 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 104 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 106 2S 0.00032 0.00000 0.00031 0.00023 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 124 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 125 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 126 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 127 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 128 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 129 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 130 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 131 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 138 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 139 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 140 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 141 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 142 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 143 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 144 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 145 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 146 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 148 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00014 0.00029 0.00024 0.00042 0.00000 156 20 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 157 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00001 0.00000 162 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 163 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 164 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 165 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 166 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 167 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 168 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 169 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 177 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 178 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 179 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 180 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 181 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 182 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 183 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 184 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 185 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 186 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00018 0.00110 28 4XY 0.00000 0.00000 0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 32 2S -0.00045 0.00170 0.00010 0.00017 0.00145 33 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 34 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 35 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 36 3S -0.00065 0.00204 0.00005 0.00000 0.00074 37 3PX -0.00014 0.00051 0.00034 0.00069 0.00003 38 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 39 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 40 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 41 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 42 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 45 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 49 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 51 3S 0.00012 0.00003 0.00000 0.00000 0.00022 52 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 53 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 54 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 66 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 74 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 75 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 76 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 77 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 94 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 95 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 96 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 142 3S -0.00002 0.00006 0.00000 0.00002 0.00000 143 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34894 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 52 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 53 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 66 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 70 2S -0.00020 0.00515 0.00949 0.00422 0.01170 71 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 72 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 73 2PZ -0.00062 0.01221 0.01972 0.00705 0.00977 74 3S 0.00028 0.00640 0.00840 0.01039 0.01788 75 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 76 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 77 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 78 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 79 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 80 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 81 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 82 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 83 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 84 10 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 85 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 86 11 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 87 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 90 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 91 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 92 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 93 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 94 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 95 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 96 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00021 0.00010 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00000 0.00015 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 143 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 181 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 182 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 183 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29354 37 3PX 0.00000 0.13459 38 3PY 0.00000 0.00000 0.05435 39 3PZ 0.00000 0.00000 0.00000 0.08687 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 47 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 48 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 49 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 51 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 52 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 53 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 66 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 67 8 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 68 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 69 9 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 70 2S 0.00399 0.00415 0.00297 0.00604 0.00042 71 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 72 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 73 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 74 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 75 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 76 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 77 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 78 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 79 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 80 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 81 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 82 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 83 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 84 10 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 85 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 86 11 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 87 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 88 12 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 89 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 90 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 91 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 92 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 93 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 94 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 95 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 96 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 97 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 98 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 99 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 101 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 102 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 103 13 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 104 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 105 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 106 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00467 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 162 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 166 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 167 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 168 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 176 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 177 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 178 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 179 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 180 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 181 3PX -0.00356 -0.00698 -0.00044 -0.00072 0.00005 182 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 183 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 184 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 186 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 66 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 70 2S -0.00028 0.00022 0.00037 0.00108 0.00043 71 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 72 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 73 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 74 3S -0.00156 0.00064 0.00018 0.00073 0.00027 75 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 76 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 77 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 78 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 79 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 80 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 85 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 86 11 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 87 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 94 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 95 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 96 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05493 47 2S -0.01338 0.32600 48 2PX 0.00000 0.00000 0.34895 49 2PY 0.00000 0.00000 0.00000 0.41139 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 51 3S -0.03626 0.23449 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 55 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 56 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 57 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00002 0.00000 0.00006 0.00000 67 8 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 68 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 71 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 72 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 73 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 74 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 75 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 76 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 77 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00000 0.00015 0.00016 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00021 0.00010 0.00001 88 12 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 89 2S -0.00020 0.00515 0.00949 0.00422 0.01170 90 2PX -0.00064 0.01324 0.00745 0.00782 0.02214 91 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 92 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 93 3S 0.00028 0.00640 0.00841 0.01039 0.01788 94 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 95 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 96 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 97 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 98 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 99 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 100 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 101 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 102 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 103 13 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 104 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 105 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 106 2S 0.00018 -0.00270 0.00023 -0.00011 -0.00842 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 124 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 125 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 126 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 127 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 128 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 129 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 130 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 131 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 143 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 144 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 145 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 155 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00005 0.00004 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29354 52 3PX 0.00000 0.13458 53 3PY 0.00000 0.00000 0.05435 54 3PZ 0.00000 0.00000 0.00000 0.08688 55 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 56 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 66 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 67 8 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 68 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 69 9 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 70 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 71 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 72 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 73 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 74 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 75 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 76 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 77 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 78 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 79 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 80 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 82 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 84 10 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 85 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 86 11 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 87 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 88 12 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 89 2S 0.00399 0.00415 0.00297 0.00604 0.00042 90 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 91 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 92 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 93 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 94 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 95 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 96 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 97 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 98 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 99 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 100 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 101 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 102 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 103 13 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 104 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 105 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 106 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 123 2S -0.00009 0.00035 0.00032 0.00091 0.00002 124 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 125 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 126 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 127 3S 0.00281 0.00466 0.00185 0.00257 0.00019 128 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 129 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 130 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 131 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 132 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 133 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 134 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 135 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 139 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 140 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 141 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 142 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 143 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 144 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 145 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 146 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 149 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 150 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 155 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 156 20 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00697 -0.00044 -0.00073 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00028 0.00134 58 4XY 0.00000 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00090 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 68 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 75 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 76 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 77 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 88 12 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 89 2S -0.00028 0.00022 0.00037 0.00108 0.00043 90 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 91 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 92 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 93 3S -0.00156 0.00064 0.00018 0.00073 0.00027 94 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 95 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 96 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 97 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 98 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 99 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 102 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 104 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 105 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 106 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00003 0.00000 124 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 127 3S -0.00014 0.00001 0.00002 0.00013 0.00000 128 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 129 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 130 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00001 0.00001 143 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 144 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 145 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00001 0.00011 0.00000 0.00006 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.21689 66 2S 0.00000 -0.00014 -0.00108 -0.00576 0.11507 67 8 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 68 2S -0.00108 -0.00576 0.00000 -0.00014 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00008 -0.00012 71 2PX 0.00000 0.00000 0.00000 0.00013 -0.00015 72 2PY 0.00000 0.00000 0.00000 0.00001 -0.00028 73 2PZ 0.00000 0.00000 0.00000 0.00027 -0.00011 74 3S 0.00000 0.00001 0.00008 0.00142 -0.00433 75 3PX 0.00000 -0.00003 0.00010 0.00127 -0.00193 76 3PY 0.00000 -0.00001 0.00002 0.00016 -0.00115 77 3PZ 0.00000 -0.00009 0.00012 0.00197 -0.00145 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00002 0.00000 -0.00018 -0.00039 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00006 -0.00016 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00008 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 93 3S 0.00008 0.00142 0.00000 0.00001 0.00008 94 3PX 0.00010 0.00127 0.00000 -0.00003 0.00000 95 3PY 0.00002 0.00016 0.00000 -0.00001 0.00023 96 3PZ 0.00012 0.00196 0.00000 -0.00009 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 113 3PX 0.00001 0.00008 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00005 0.00000 0.00005 0.00000 115 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 127 3S -0.00001 -0.00029 0.00000 0.00012 0.00001 128 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 129 3PY 0.00001 0.00014 0.00000 0.00017 0.00003 130 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 142 3S 0.00000 0.00012 -0.00001 -0.00029 -0.00045 143 3PX 0.00000 -0.00010 0.00003 0.00045 -0.00066 144 3PY 0.00000 0.00017 0.00001 0.00014 0.00017 145 3PZ 0.00001 0.00006 -0.00004 -0.00034 -0.00012 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00008 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00010 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 -0.00010 -0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 3S 0.00000 0.00019 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00014 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00002 0.00013 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 181 3PX 0.00000 0.00000 -0.00001 0.00014 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 -0.00002 0.00013 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.16312 67 8 H 1S 0.00000 0.21689 68 2S 0.00000 0.11507 0.16312 69 9 C 1S 0.00017 0.00000 0.00000 2.05093 70 2S -0.00247 0.00000 0.00006 -0.01173 0.30675 71 2PX -0.00265 0.00000 0.00002 0.00000 0.00000 72 2PY -0.00439 0.00000 0.00028 0.00000 0.00000 73 2PZ -0.00188 0.00000 0.00002 0.00000 0.00000 74 3S -0.01674 0.00008 0.00133 -0.03468 0.23023 75 3PX -0.00635 0.00000 0.00008 0.00000 0.00000 76 3PY -0.00515 0.00023 0.00299 0.00000 0.00000 77 3PZ -0.00463 0.00000 0.00013 0.00000 0.00000 78 4XX -0.00017 0.00000 0.00000 -0.00136 -0.00117 79 4YY 0.00064 0.00000 0.00000 -0.00123 -0.00373 80 4ZZ -0.00018 0.00000 0.00000 -0.00136 -0.00110 81 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00029 0.00000 0.00000 -0.00165 0.02726 85 2S -0.00053 0.00000 -0.00016 -0.00051 0.00973 86 11 H 1S -0.00011 0.00000 0.00000 -0.00167 0.02754 87 2S -0.00027 0.00000 -0.00010 -0.00062 0.01033 88 12 C 1S 0.00000 0.00000 0.00017 0.00000 -0.00013 89 2S 0.00006 -0.00012 -0.00246 -0.00013 0.00357 90 2PX 0.00002 -0.00015 -0.00265 0.00000 0.00000 91 2PY 0.00028 -0.00028 -0.00439 -0.00105 0.02296 92 2PZ 0.00002 -0.00011 -0.00188 0.00000 0.00000 93 3S 0.00133 -0.00433 -0.01673 0.00033 0.00284 94 3PX 0.00008 -0.00193 -0.00635 0.00000 0.00000 95 3PY 0.00299 -0.00115 -0.00515 -0.00140 0.02012 96 3PZ 0.00013 -0.00145 -0.00463 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00017 0.00000 -0.00023 98 4YY 0.00000 0.00004 0.00064 -0.00011 0.00253 99 4ZZ 0.00000 -0.00001 -0.00018 0.00000 -0.00022 100 4XY 0.00000 0.00002 0.00005 0.00000 0.00000 101 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 102 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00013 104 2S -0.00010 -0.00016 -0.00027 0.00014 -0.00231 105 14 H 1S 0.00000 -0.00001 -0.00029 0.00000 -0.00011 106 2S -0.00016 -0.00039 -0.00053 0.00010 -0.00181 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 113 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 114 3PY -0.00003 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00000 -0.00001 -0.00057 0.00000 0.00000 125 2PY 0.00004 -0.00001 -0.00047 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00021 0.00000 0.00000 127 3S 0.00040 -0.00045 -0.00291 0.00000 -0.00006 128 3PX 0.00007 -0.00066 -0.00300 0.00001 -0.00045 129 3PY 0.00037 0.00017 0.00034 0.00000 0.00004 130 3PZ 0.00002 -0.00012 -0.00089 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00014 0.00000 0.00001 0.00000 0.00000 139 2PX -0.00057 0.00000 0.00000 0.00000 -0.00003 140 2PY -0.00047 0.00000 0.00004 0.00000 0.00000 141 2PZ -0.00021 0.00000 0.00000 0.00000 0.00000 142 3S -0.00291 0.00001 0.00040 0.00001 -0.00039 143 3PX -0.00300 0.00000 0.00007 0.00004 -0.00054 144 3PY 0.00034 0.00003 0.00037 0.00000 -0.00001 145 3PZ -0.00089 0.00000 0.00002 0.00000 -0.00004 146 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S -0.00004 -0.00007 0.00021 0.00000 0.00002 156 20 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 157 2S 0.00021 0.00000 -0.00004 0.00000 -0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00004 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 166 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 182 3PY 0.00025 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00000 0.38112 73 2PZ 0.00000 0.00000 0.40015 74 3S 0.00000 0.00000 0.00000 0.31662 75 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 76 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00378 0.01178 0.08206 0.02945 0.00217 85 2S 0.00277 0.00736 0.05512 -0.00242 0.00261 86 11 H 1S 0.08143 0.00963 0.00594 0.03249 0.05357 87 2S 0.05295 0.00575 0.00400 0.00684 0.05341 88 12 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 89 2S 0.00000 0.02296 0.00000 0.00284 0.00000 90 2PX 0.00014 0.00000 0.00000 0.00000 -0.00174 91 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 92 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 93 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 94 3PX -0.00174 0.00000 0.00000 0.00000 -0.00450 95 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 96 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 97 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 98 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 99 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 100 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 103 13 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 104 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 105 14 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 106 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 124 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 125 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 128 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 129 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 130 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 138 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 139 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00005 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 142 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 143 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 144 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 145 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 155 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 156 20 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 157 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00013 181 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08740 77 3PZ 0.00000 0.08364 78 4XX 0.00000 0.00000 0.00161 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 85 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 86 11 H 1S 0.00703 0.00301 0.00518 -0.00087 -0.00094 87 2S 0.00609 0.00313 0.00547 -0.00158 -0.00261 88 12 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 89 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 92 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 93 3S 0.01588 0.00000 -0.00138 0.00379 -0.00065 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 96 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 97 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 98 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 99 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 103 13 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 104 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 105 14 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 106 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 127 3S -0.00032 0.00008 0.00001 0.00000 0.00000 128 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 129 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 130 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 139 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 140 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 143 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 144 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00061 0.00003 0.00000 0.00000 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00000 0.00065 83 4YZ 0.00000 0.00000 0.00095 84 10 H 1S 0.00006 0.00046 0.00199 0.21677 85 2S 0.00002 0.00009 0.00044 0.11803 0.17241 86 11 H 1S 0.00172 0.00078 0.00010 -0.00052 -0.00875 87 2S 0.00038 0.00015 0.00003 -0.00805 -0.02613 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00182 90 2PX 0.00109 0.00000 0.00000 -0.00001 -0.00019 91 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00489 92 2PZ 0.00000 0.00000 0.00109 -0.00012 -0.00166 93 3S 0.00000 0.00000 0.00000 -0.00129 -0.00249 94 3PX 0.00077 0.00000 0.00000 -0.00003 -0.00029 95 3PY 0.00000 0.00000 0.00000 -0.00262 -0.00791 96 3PZ 0.00000 0.00000 0.00071 -0.00133 -0.00417 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00024 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00015 99 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 100 4XY -0.00014 0.00000 0.00000 0.00000 0.00002 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00015 0.00006 0.00030 103 13 H 1S 0.00006 0.00000 0.00001 0.00000 0.00043 104 2S 0.00029 0.00000 0.00003 0.00037 0.00391 105 14 H 1S 0.00000 0.00000 0.00006 -0.00004 -0.00166 106 2S 0.00002 0.00000 0.00030 -0.00166 -0.00812 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00000 0.00000 0.00000 0.00002 0.00031 128 3PX 0.00001 0.00000 0.00000 0.00001 0.00085 129 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00059 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 139 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 142 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 143 3PX 0.00000 0.00000 0.00000 -0.00048 -0.00172 144 3PY -0.00001 0.00000 0.00000 -0.00014 -0.00058 145 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 157 2S 0.00000 0.00001 0.00000 0.00081 0.00647 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.11332 0.15965 88 12 C 1S 0.00000 0.00014 2.05093 89 2S -0.00013 -0.00231 -0.01173 0.30675 90 2PX -0.00014 -0.00158 0.00000 0.00000 0.39946 91 2PY -0.00033 -0.00474 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00023 0.00000 0.00000 0.00000 93 3S -0.00222 -0.00949 -0.03468 0.23023 0.00000 94 3PX -0.00148 -0.00415 0.00000 0.00000 0.10534 95 3PY -0.00193 -0.00662 0.00000 0.00000 0.00000 96 3PZ -0.00002 -0.00039 0.00000 0.00000 0.00000 97 4XX -0.00001 -0.00008 -0.00136 -0.00117 0.00000 98 4YY 0.00003 -0.00005 -0.00123 -0.00373 0.00000 99 4ZZ 0.00000 0.00021 -0.00136 -0.00110 0.00000 100 4XY 0.00006 0.00029 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 103 13 H 1S -0.00005 -0.00190 -0.00167 0.02754 0.08143 104 2S -0.00190 -0.00682 -0.00062 0.01033 0.05295 105 14 H 1S 0.00000 0.00037 -0.00165 0.02726 0.00377 106 2S 0.00043 0.00391 -0.00051 0.00973 0.00277 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 124 2PX 0.00000 0.00001 0.00000 -0.00003 -0.00009 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00004 0.00001 -0.00039 -0.00103 128 3PX 0.00000 0.00029 0.00004 -0.00054 -0.00093 129 3PY 0.00000 0.00001 0.00000 -0.00001 -0.00007 130 3PZ 0.00000 0.00002 0.00000 -0.00004 -0.00012 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00011 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S 0.00001 0.00046 0.00000 -0.00006 -0.00015 143 3PX 0.00003 0.00124 0.00001 -0.00045 -0.00059 144 3PY 0.00000 0.00011 0.00000 0.00004 -0.00006 145 3PZ 0.00000 0.00012 0.00000 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00001 0.00000 -0.00012 0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 -0.00027 0.00000 0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.38112 92 2PZ 0.00000 0.40015 93 3S 0.00000 0.00000 0.31661 94 3PX 0.00000 0.00000 0.00000 0.08895 95 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 96 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00962 0.00595 0.03249 0.05358 0.00702 104 2S 0.00574 0.00401 0.00684 0.05341 0.00608 105 14 H 1S 0.01179 0.08206 0.02945 0.00216 0.00757 106 2S 0.00736 0.05512 -0.00242 0.00260 0.00718 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00002 0.00005 0.00000 123 2S 0.00000 0.00000 -0.00057 -0.00086 0.00001 124 2PX 0.00000 0.00000 -0.00076 -0.00006 0.00006 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00012 126 2PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 127 3S 0.00001 -0.00005 -0.00286 -0.00331 0.00010 128 3PX -0.00001 -0.00001 -0.00326 0.00013 0.00014 129 3PY -0.00005 0.00000 -0.00007 -0.00011 -0.00044 130 3PZ 0.00000 -0.00009 -0.00021 -0.00021 0.00001 131 4XX 0.00000 0.00000 0.00002 0.00011 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00005 0.00000 0.00001 139 2PX 0.00000 0.00000 -0.00069 -0.00016 0.00000 140 2PY 0.00000 0.00000 0.00006 -0.00001 -0.00002 141 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 142 3S -0.00004 0.00001 -0.00107 -0.00024 -0.00032 143 3PX -0.00004 0.00003 -0.00499 -0.00061 0.00039 144 3PY -0.00001 0.00000 0.00095 -0.00019 -0.00007 145 3PZ -0.00001 -0.00002 -0.00021 -0.00001 -0.00001 146 4XX 0.00000 0.00000 -0.00001 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00035 -0.00019 -0.00006 155 2S 0.00002 0.00017 -0.00165 0.00045 0.00004 156 20 H 1S 0.00000 0.00000 0.00002 -0.00002 0.00000 157 2S -0.00001 -0.00002 0.00065 -0.00022 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00013 0.00001 166 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 167 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 168 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00001 181 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 183 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08364 97 4XX 0.00000 0.00161 98 4YY 0.00000 -0.00013 0.00123 99 4ZZ 0.00000 -0.00022 -0.00010 0.00156 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00302 0.00518 -0.00087 -0.00094 0.00172 104 2S 0.00314 0.00547 -0.00159 -0.00261 0.00038 105 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 106 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00003 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 127 3S -0.00013 0.00014 -0.00001 -0.00003 0.00000 128 3PX -0.00007 0.00044 -0.00009 -0.00011 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 130 3PZ -0.00061 0.00003 0.00000 0.00000 0.00000 131 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 142 3S 0.00008 0.00001 0.00000 0.00000 0.00000 143 3PX 0.00016 0.00003 -0.00001 0.00000 0.00001 144 3PY -0.00002 0.00000 0.00000 -0.00001 0.00000 145 3PZ -0.00026 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00020 0.00000 0.00000 0.00000 0.00000 155 2S -0.00017 -0.00009 0.00001 0.00005 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00021 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00065 102 4YZ 0.00000 0.00095 103 13 H 1S 0.00078 0.00010 0.21519 104 2S 0.00015 0.00003 0.11332 0.15964 105 14 H 1S 0.00045 0.00199 -0.00052 -0.00805 0.21677 106 2S 0.00009 0.00044 -0.00875 -0.02613 0.11803 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00011 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 3S 0.00000 0.00000 0.00001 0.00046 -0.00045 128 3PX 0.00000 0.00000 0.00003 0.00124 -0.00048 129 3PY 0.00000 0.00000 0.00000 0.00011 -0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00012 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00004 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00029 0.00001 144 3PY 0.00000 0.00000 0.00000 0.00001 -0.00003 145 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 -0.00001 -0.00027 0.00081 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.17240 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38991 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29478 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00009 0.00000 -0.00017 -0.00050 -0.00005 124 2PX -0.00046 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00016 0.00000 0.00001 -0.00040 -0.00024 127 3S -0.00210 0.00007 -0.00077 -0.00349 0.00049 128 3PX -0.00172 0.00024 -0.00343 -0.00246 -0.00178 129 3PY -0.00058 0.00007 -0.00115 -0.00024 -0.00087 130 3PZ 0.00049 -0.00002 0.00097 -0.00079 -0.00083 131 4XX -0.00004 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00002 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00002 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00008 0.00000 -0.00052 -0.00057 -0.00033 140 2PY -0.00003 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ -0.00002 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00031 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00085 0.00024 -0.00343 -0.00246 -0.00178 144 3PY -0.00059 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ -0.00014 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00451 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00137 0.00000 154 19 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 155 2S 0.00646 0.00000 0.00019 0.00031 0.00014 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00048 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06347 0.00000 159 2S 0.00000 -0.00075 0.01103 0.03862 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 162 2PX 0.00001 -0.00009 0.00486 0.00280 0.01806 163 2PY 0.00000 -0.00022 0.01278 0.01955 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00241 165 3S 0.00005 0.00079 -0.01391 0.00530 0.00750 166 3PX 0.00014 -0.00067 0.00714 -0.00185 0.01886 167 3PY 0.00000 -0.00307 0.03007 0.02629 0.01948 168 3PZ -0.00006 -0.00002 -0.00002 0.00031 0.00196 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00000 -0.00009 0.00486 0.00280 0.01806 178 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00241 180 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00000 -0.00067 0.00714 -0.00185 0.01886 182 3PY 0.00000 -0.00307 0.03008 0.02629 0.01948 183 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00196 184 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46073 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09175 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00140 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09810 0.03952 0.00464 0.00000 0.04426 153 2S 0.05859 0.02207 0.00352 0.00000 0.03579 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03568 0.04236 0.02813 0.00000 0.01373 159 2S 0.02492 0.02201 0.01756 0.00000 0.00990 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00080 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00862 0.00130 163 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 164 2PZ -0.00034 0.00013 0.00126 0.00081 0.00482 165 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 166 3PX 0.00035 0.00328 -0.00003 0.01216 0.00206 167 3PY 0.00330 0.02318 0.01058 -0.00008 0.00148 168 3PZ -0.00370 -0.00068 0.00206 0.00064 0.01139 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00080 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00862 0.00130 178 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 180 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 181 3PX 0.00035 0.00328 -0.00003 0.01216 0.00206 182 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 183 3PZ -0.00369 -0.00068 0.00206 0.00064 0.01139 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00799 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00714 0.00000 0.00041 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00400 -0.00149 -0.00044 0.00000 0.00467 159 2S 0.00634 -0.00354 -0.00223 0.00000 0.00131 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00023 0.00016 0.00063 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00420 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35371 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22153 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10356 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02495 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03846 155 2S -0.00001 -0.00156 0.01879 0.00288 0.02289 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00021 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00065 -0.00023 0.01163 0.01476 0.00636 163 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00100 -0.00013 0.00563 0.02016 0.00360 165 3S 0.00003 0.00037 -0.00405 0.00779 -0.00266 166 3PX 0.00046 -0.00205 0.02126 0.00872 0.00721 167 3PY 0.00018 -0.00079 0.00710 0.00657 -0.00457 168 3PZ 0.00210 -0.00126 0.01050 0.02145 0.00438 169 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 171 4ZZ -0.00001 -0.00002 0.00024 0.00134 0.00049 172 4XY 0.00005 -0.00007 0.00081 0.00075 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00021 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 181 3PX 0.00046 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 126 127 128 129 130 126 2PZ 0.37250 127 3S 0.00000 0.29972 128 3PX 0.00000 0.00000 0.12473 129 3PY 0.00000 0.00000 0.00000 0.05430 130 3PZ 0.08662 0.00000 0.00000 0.00000 0.08174 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01059 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02001 142 3S 0.00000 -0.02067 0.00000 -0.00416 0.00000 143 3PX 0.00000 0.00000 0.03516 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02001 0.00000 0.00000 0.00000 0.02759 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00684 0.00776 0.00155 -0.00120 165 3S 0.00958 -0.06295 -0.01156 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00840 -0.00310 0.01104 0.00115 168 3PZ -0.00174 0.01609 0.00886 0.00298 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 181 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01640 0.00199 -0.01058 0.00302 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35371 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22153 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10357 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00793 0.03847 157 2S 0.00022 -0.00156 0.01878 0.00288 0.02290 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 161 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00077 -0.00001 -0.00010 -0.00115 0.00120 166 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 175 23 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00001 -0.00023 0.01163 0.01476 0.00636 178 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00000 -0.00013 0.00563 0.02017 0.00360 180 3S 0.00002 0.00037 -0.00405 0.00779 -0.00266 181 3PX 0.00008 -0.00205 0.02126 0.00872 0.00721 182 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 183 3PZ -0.00001 -0.00126 0.01050 0.02146 0.00438 184 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 186 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 187 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 141 142 143 144 145 141 2PZ 0.37249 142 3S 0.00000 0.29973 143 3PX 0.00000 0.00000 0.12474 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 156 20 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00034 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 166 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 167 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00302 168 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 176 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 180 3S 0.00958 -0.06296 -0.01155 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 182 3PY 0.00651 0.00839 -0.00310 0.01104 0.00114 183 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22384 153 2S 0.00000 0.11188 0.15547 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14252 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00071 -0.01130 0.00000 0.00002 159 2S -0.00001 -0.01252 -0.04312 0.00002 0.00068 160 22 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 161 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 162 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 163 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 164 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 165 3S 0.00002 -0.00220 -0.00660 -0.00231 -0.01051 166 3PX 0.00008 0.00067 0.00501 0.00014 0.00252 167 3PY 0.00013 -0.00045 -0.00346 -0.00014 -0.00045 168 3PZ -0.00001 -0.00420 -0.01726 -0.00334 -0.01531 169 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 170 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 171 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 172 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 173 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 174 4YZ 0.00000 0.00003 -0.00006 0.00001 0.00004 175 23 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 176 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 177 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 178 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 179 2PZ 0.00003 -0.00019 -0.00457 0.00000 -0.00001 180 3S 0.00077 -0.00220 -0.00660 0.00001 -0.00002 181 3PX 0.00057 0.00067 0.00501 0.00002 0.00085 182 3PY 0.00048 -0.00045 -0.00347 0.00003 0.00113 183 3PZ 0.00000 -0.00420 -0.01726 0.00001 -0.00016 184 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 185 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 186 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 187 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 188 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 189 4YZ 0.00000 0.00003 -0.00006 0.00000 0.00000 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14253 158 21 H 1S 0.00000 0.00002 0.22403 159 2S 0.00002 0.00069 0.12519 0.21157 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 2.07561 161 2S 0.00000 0.00002 -0.00004 -0.00042 -0.04155 162 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 163 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 164 2PZ 0.00000 -0.00001 -0.00004 -0.00125 0.00000 165 3S 0.00001 -0.00002 -0.00132 0.00071 -0.04121 166 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 167 3PY 0.00003 0.00113 -0.00051 -0.00360 0.00000 168 3PZ 0.00001 -0.00016 -0.00094 -0.00543 0.00000 169 4XX 0.00000 0.00000 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00002 0.00000 -0.00032 -0.00042 171 4ZZ 0.00000 0.00000 -0.00001 -0.00031 -0.00043 172 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 174 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00013 0.00000 0.00001 0.00000 176 2S -0.00005 -0.00188 -0.00004 -0.00042 0.00000 177 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 178 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 179 2PZ -0.00014 -0.00395 -0.00004 -0.00125 0.00000 180 3S -0.00231 -0.01051 -0.00132 0.00072 -0.00001 181 3PX 0.00014 0.00252 -0.00548 -0.02470 0.00000 182 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00003 183 3PZ -0.00334 -0.01531 -0.00094 -0.00543 0.00000 184 4XX 0.00002 0.00006 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00015 0.00000 -0.00032 0.00000 186 4ZZ 0.00005 0.00026 -0.00001 -0.00031 0.00000 187 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 188 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 189 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61891 163 2PY 0.00000 0.00000 0.66750 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45391 0.00000 0.00000 0.00000 0.76069 166 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00560 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23555 167 3PY 0.00000 0.27450 168 3PZ 0.00000 0.00000 0.33563 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61891 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45391 0.00000 0.00000 0.00000 0.76069 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24543 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33971 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31163 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53364 111 2PZ 0.77483 112 3S 0.44897 113 3PX 0.18878 114 3PY 0.10122 115 3PZ 0.28846 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48906 128 3PX 0.27374 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27374 144 3PY 0.17607 145 3PZ 0.24778 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56110 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863735 0.513832 -0.040450 0.567566 0.366954 -0.050070 2 C 0.513832 4.863733 0.567569 -0.040454 -0.050069 0.366953 3 C -0.040450 0.567569 4.996738 -0.023077 0.005862 -0.049075 4 C 0.567566 -0.040454 -0.023077 4.996748 -0.049077 0.005863 5 H 0.366954 -0.050069 0.005862 -0.049077 0.612032 -0.007056 6 H -0.050070 0.366953 -0.049075 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038390 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.030119 -0.024796 0.371240 -0.035089 -0.000116 0.005622 10 H 0.000899 0.003489 -0.037712 0.001628 0.000016 -0.000185 11 H 0.001827 -0.005805 -0.034287 0.002206 -0.000002 -0.000064 12 C -0.024797 -0.030116 -0.035092 0.371238 0.005622 -0.000116 13 H -0.005808 0.001828 0.002204 -0.034292 -0.000064 -0.000002 14 H 0.003490 0.000899 0.001630 -0.037705 -0.000185 0.000016 15 C 0.002093 0.002093 0.001062 0.001062 0.000109 0.000109 16 C -0.014273 -0.027137 -0.005098 0.108665 0.000047 0.000247 17 C -0.027135 -0.014279 0.108674 -0.005094 0.000247 0.000046 18 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 19 H -0.000242 0.001155 0.001566 -0.025384 -0.000105 0.000012 20 H 0.001155 -0.000241 -0.025387 0.001566 0.000012 -0.000105 21 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 22 O 0.001625 0.002494 -0.000063 -0.020438 0.000455 -0.000013 23 O 0.002494 0.001625 -0.020442 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038390 -0.030119 0.000899 0.001827 -0.024797 2 C -0.038390 0.007059 -0.024796 0.003489 -0.005805 -0.030116 3 C 0.361728 0.000197 0.371240 -0.037712 -0.034287 -0.035092 4 C 0.000197 0.361728 -0.035089 0.001628 0.002206 0.371238 5 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 6 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 7 H 0.610155 -0.000003 -0.053192 -0.001210 -0.000543 0.005215 8 H -0.000003 0.610153 0.005215 -0.000165 -0.000109 -0.053191 9 C -0.053192 0.005215 5.075090 0.356907 0.368641 0.329146 10 H -0.001210 -0.000165 0.356907 0.625254 -0.043451 -0.028744 11 H -0.000543 -0.000109 0.368641 -0.043451 0.601473 -0.035153 12 C 0.005215 -0.053191 0.329146 -0.028744 -0.035153 5.075079 13 H -0.000109 -0.000541 -0.035155 0.004712 -0.010679 0.368645 14 H -0.000165 -0.001213 -0.028744 -0.011487 0.004710 0.356913 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000944 -0.008925 -0.008676 0.000464 0.000388 -0.016328 17 C -0.008925 0.000944 -0.016332 -0.005290 0.002107 -0.008676 18 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 19 H -0.000045 0.000007 0.000177 -0.000511 0.000014 -0.002064 20 H 0.000007 -0.000045 -0.002068 0.007915 -0.000275 0.000177 21 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 22 O -0.000014 0.000694 0.000172 -0.000004 -0.000001 0.000367 23 O 0.000694 -0.000014 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C -0.005808 0.003490 0.002093 -0.014273 -0.027135 -0.000026 2 C 0.001828 0.000899 0.002093 -0.027137 -0.014279 -0.000027 3 C 0.002204 0.001630 0.001062 -0.005098 0.108674 0.000223 4 C -0.034292 -0.037705 0.001062 0.108665 -0.005094 0.000223 5 H -0.000064 -0.000185 0.000109 0.000047 0.000247 0.000088 6 H -0.000002 0.000016 0.000109 0.000247 0.000046 0.000087 7 H -0.000109 -0.000165 -0.000074 0.000944 -0.008925 0.000003 8 H -0.000541 -0.001213 -0.000074 -0.008925 0.000944 0.000003 9 C -0.035155 -0.028744 0.000003 -0.008676 -0.016332 -0.000003 10 H 0.004712 -0.011487 -0.000011 0.000464 -0.005290 -0.000001 11 H -0.010679 0.004710 0.000000 0.000388 0.002107 0.000000 12 C 0.368645 0.356913 0.000003 -0.016328 -0.008676 -0.000003 13 H 0.601469 -0.043448 0.000000 0.002106 0.000388 0.000000 14 H -0.043448 0.625237 -0.000011 -0.005286 0.000463 -0.000001 15 C 0.000000 -0.000011 4.653407 -0.062515 -0.062517 0.370049 16 C 0.002106 -0.005286 -0.062515 4.925823 0.511389 0.005086 17 C 0.000388 0.000463 -0.062517 0.511389 4.925840 0.005087 18 H 0.000000 -0.000001 0.370049 0.005086 0.005087 0.603055 19 H -0.000275 0.007910 0.005511 0.363412 -0.045551 -0.000316 20 H 0.000014 -0.000510 0.005511 -0.045552 0.363409 -0.000316 21 H 0.000000 0.000001 0.344921 0.005054 0.005053 -0.067641 22 O -0.000024 0.000142 0.265671 0.232654 -0.040899 -0.034077 23 O -0.000001 -0.000004 0.265673 -0.040899 0.232647 -0.034077 19 20 21 22 23 1 C -0.000242 0.001155 0.000173 0.001625 0.002494 2 C 0.001155 -0.000241 0.000173 0.002494 0.001625 3 C 0.001566 -0.025387 -0.000104 -0.000063 -0.020442 4 C -0.025384 0.001566 -0.000104 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000002 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000002 -0.000013 0.000455 7 H -0.000045 0.000007 0.000000 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 9 C 0.000177 -0.002068 0.000003 0.000172 0.000367 10 H -0.000511 0.007915 0.000001 -0.000004 0.000142 11 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 12 C -0.002064 0.000177 0.000003 0.000367 0.000172 13 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 14 H 0.007910 -0.000510 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344921 0.265671 0.265673 16 C 0.363412 -0.045552 0.005054 0.232654 -0.040899 17 C -0.045551 0.363409 0.005053 -0.040899 0.232647 18 H -0.000316 -0.000316 -0.067641 -0.034077 -0.034077 19 H 0.566950 -0.000241 0.000722 -0.034867 0.002095 20 H -0.000241 0.566956 0.000722 0.002095 -0.034867 21 H 0.000722 0.000722 0.685966 -0.050477 -0.050476 22 O -0.034867 0.002095 -0.050477 8.198866 -0.046020 23 O 0.002095 -0.034867 -0.050476 -0.046020 8.198872 Mulliken charges: 1 1 C -0.101592 2 C -0.101589 3 C -0.147906 4 C -0.147912 5 H 0.123300 6 H 0.123299 7 H 0.124725 8 H 0.124726 9 C -0.278293 10 H 0.127343 11 H 0.149025 12 C -0.278300 13 H 0.149031 14 H 0.127348 15 C 0.207921 16 C 0.078412 17 C 0.078405 18 H 0.152582 19 H 0.160069 20 H 0.160068 21 H 0.126009 22 O -0.478336 23 O -0.478338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C 0.021711 3 C -0.023181 4 C -0.023186 9 C -0.001924 12 C -0.001921 15 C 0.486513 16 C 0.238481 17 C 0.238473 22 O -0.478336 23 O -0.478338 Electronic spatial extent (au): = 1485.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3029 ZZ= -62.1438 XY= 0.0000 XZ= -2.8238 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0000 XZ= -2.8238 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7723 YYY= 0.0004 ZZZ= -0.9015 XYY= 4.0793 XXY= 0.0000 XXZ= 0.4493 XZZ= -11.0202 YZZ= -0.0005 YYZ= -2.8064 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9166 YYYY= -453.5181 ZZZZ= -374.8189 XXXY= 0.0017 XXXZ= -18.8630 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= -10.3951 ZZZY= 0.0020 XXYY= -281.2263 XXZZ= -255.2303 YYZZ= -134.5006 XXYZ= -0.0017 YYXZ= -1.1859 ZZXY= -0.0003 N-N= 6.491437573086D+02 E-N=-2.463395279780D+03 KE= 4.958692764753D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026213 2 O -19.168144 29.026406 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891301 9 O -10.184984 15.885114 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290463 13 O -1.006404 2.783782 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607848 1.696023 20 O -0.606734 1.505858 21 O -0.585296 1.405903 22 O -0.528808 1.344200 23 O -0.500670 1.235682 24 O -0.494694 0.988513 25 O -0.470844 1.372460 26 O -0.453094 1.129679 27 O -0.451443 1.558063 28 O -0.439883 1.455839 29 O -0.408474 1.373778 30 O -0.397520 1.222882 31 O -0.388483 1.335118 32 O -0.379528 1.738191 33 O -0.362684 1.577570 34 O -0.351211 2.029952 35 O -0.345825 1.372114 36 O -0.328493 2.080067 37 O -0.322521 1.474895 38 O -0.317249 1.376132 39 O -0.274650 1.485715 40 O -0.196484 1.364426 41 O -0.190519 1.731248 42 V -0.004622 1.485917 43 V 0.015430 1.609513 44 V 0.081001 0.915252 45 V 0.109307 1.687693 46 V 0.112675 1.183788 47 V 0.119656 0.934097 48 V 0.130576 1.027769 49 V 0.133832 1.168473 50 V 0.145669 1.769735 51 V 0.154505 1.476337 52 V 0.169648 1.340543 53 V 0.171648 1.166145 54 V 0.175193 1.480524 55 V 0.180018 1.673871 56 V 0.197235 1.280020 57 V 0.202998 1.210224 58 V 0.212513 2.247429 59 V 0.242897 1.377346 60 V 0.243184 1.426396 61 V 0.247893 1.298394 62 V 0.305768 1.659871 63 V 0.317431 1.461577 64 V 0.328667 1.784501 65 V 0.375846 2.420467 66 V 0.435524 1.974849 67 V 0.470782 1.836076 68 V 0.482679 1.849497 69 V 0.487322 1.723703 70 V 0.505737 1.943696 71 V 0.530410 2.088628 72 V 0.534104 2.109206 73 V 0.546824 2.682785 74 V 0.570173 2.010565 75 V 0.573646 2.105222 76 V 0.582494 1.892942 77 V 0.582918 2.333086 78 V 0.605969 2.037502 79 V 0.626452 1.941506 80 V 0.646685 2.544737 81 V 0.651716 2.585722 82 V 0.680281 2.396441 83 V 0.691771 2.207404 84 V 0.725479 2.419989 85 V 0.738151 2.502923 86 V 0.747081 2.102211 87 V 0.763054 2.595439 88 V 0.804861 2.689981 89 V 0.813013 2.493214 90 V 0.824742 2.636333 91 V 0.835674 2.550306 92 V 0.847821 2.543926 93 V 0.849115 2.717502 94 V 0.859126 2.467525 95 V 0.866605 2.758915 96 V 0.882309 2.477199 97 V 0.888053 2.763377 98 V 0.891083 2.716587 99 V 0.897253 2.421003 100 V 0.904021 2.640338 101 V 0.919495 2.645911 102 V 0.950559 2.581727 103 V 0.962272 2.723153 104 V 0.973372 2.502540 105 V 0.985603 2.702163 106 V 1.011342 2.626650 107 V 1.053427 2.444093 108 V 1.076129 2.863394 109 V 1.120409 2.670334 110 V 1.129679 2.448692 111 V 1.140315 2.491352 112 V 1.148114 2.912402 113 V 1.199604 2.731523 114 V 1.202987 2.410047 115 V 1.251522 2.443010 116 V 1.289950 2.614755 117 V 1.314311 3.088097 118 V 1.329325 2.513726 119 V 1.399913 2.550934 120 V 1.415036 2.593771 121 V 1.441392 2.613834 122 V 1.462967 2.614738 123 V 1.486722 2.665724 124 V 1.533132 2.751254 125 V 1.563887 2.815465 126 V 1.584155 2.784705 127 V 1.628989 2.826456 128 V 1.644035 2.794684 129 V 1.679829 2.875036 130 V 1.732440 2.883923 131 V 1.746850 2.873362 132 V 1.759796 3.108719 133 V 1.792169 3.008143 134 V 1.857993 3.081150 135 V 1.870883 3.167640 136 V 1.893826 3.375183 137 V 1.898630 3.265986 138 V 1.944164 3.272826 139 V 1.961288 3.454042 140 V 1.963137 3.440025 141 V 1.988869 3.731212 142 V 2.013180 3.677517 143 V 2.015463 3.676429 144 V 2.023232 3.500475 145 V 2.059274 3.569043 146 V 2.077817 3.498436 147 V 2.098786 3.469662 148 V 2.113556 3.535477 149 V 2.181206 3.674501 150 V 2.183696 3.631497 151 V 2.237850 3.551349 152 V 2.261894 3.625834 153 V 2.278251 3.581017 154 V 2.279625 3.533973 155 V 2.316280 3.724491 156 V 2.318616 3.591502 157 V 2.372397 3.754115 158 V 2.414592 3.847206 159 V 2.448609 3.809418 160 V 2.459890 3.794907 161 V 2.464060 3.874377 162 V 2.482324 3.840147 163 V 2.510884 4.035250 164 V 2.550395 3.953451 165 V 2.590766 4.382814 166 V 2.633653 4.414822 167 V 2.648745 4.252934 168 V 2.674128 4.230534 169 V 2.691908 4.389544 170 V 2.701518 4.314793 171 V 2.754770 4.306877 172 V 2.767569 4.287551 173 V 2.803449 4.638553 174 V 2.888692 4.501870 175 V 2.896763 4.660105 176 V 2.943394 4.756899 177 V 3.132753 4.935497 178 V 3.137584 4.878420 179 V 4.011855 10.923805 180 V 4.124324 10.774165 181 V 4.127727 10.127350 182 V 4.223112 10.317889 183 V 4.288369 10.231847 184 V 4.360761 10.435622 185 V 4.379899 10.329668 186 V 4.448621 10.394591 187 V 4.509001 10.502718 188 V 4.603250 10.567461 189 V 4.870947 11.529632 Total kinetic energy from orbitals= 4.958692764753D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|SP3815|31-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.785260923,-0.7058685478,1.5291154964|C,0.7852895169,0.7055700042 ,1.5292483673|C,1.1078554037,1.3663542674,0.3581919571|C,1.1078782222, -1.3664353567,0.3579567975|H,0.3184691509,-1.2455612719,2.3492226129|H ,0.3185424805,1.2451220849,2.3494725562|H,0.9704548427,2.4453059279,0. 3057830107|H,0.9704425635,-2.4453699807,0.3053092566|C,2.1155596297,0. 778886648,-0.6079943039|H,1.944169998,1.1718359732,-1.6191949866|H,3.1 128645032,1.1399956436,-0.3213296799|C,2.1156661295,-0.7787752286,-0.6 080257948|H,3.1129635137,-1.1397542241,-0.321168053|H,1.9445338936,-1. 1717047353,-1.6192761709|C,-2.5788118586,-0.0000351712,0.1736033518|C, -0.7165971106,-0.6915971946,-0.8712450579|C,-0.716597423,0.6918015258, -0.8710671301|H,-2.8773188288,-0.0001803087,1.2256407697|H,-0.38857021 81,-1.3460432207,-1.6671900667|H,-0.3886516493,1.346433635,-1.66689559 19|H,-3.4675534359,0.0000636439,-0.4822336719|O,-1.7805160546,-1.14404 45722,-0.0944281029|O,-1.780497192,1.1440374587,-0.0941085658||Version =EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.837e-009|RMSF=1.467 e-006|Dipole=0.0623609,0.0000355,-0.424933|Quadrupole=0.4505462,-1.711 2291,1.2606829,0.000174,-2.1259021,-0.0004014|PG=C01 [X(C9H12O2)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 28 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:47:53 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.785260923,-0.7058685478,1.5291154964 C,0,0.7852895169,0.7055700042,1.5292483673 C,0,1.1078554037,1.3663542674,0.3581919571 C,0,1.1078782222,-1.3664353567,0.3579567975 H,0,0.3184691509,-1.2455612719,2.3492226129 H,0,0.3185424805,1.2451220849,2.3494725562 H,0,0.9704548427,2.4453059279,0.3057830107 H,0,0.9704425635,-2.4453699807,0.3053092566 C,0,2.1155596297,0.778886648,-0.6079943039 H,0,1.944169998,1.1718359732,-1.6191949866 H,0,3.1128645032,1.1399956436,-0.3213296799 C,0,2.1156661295,-0.7787752286,-0.6080257948 H,0,3.1129635137,-1.1397542241,-0.321168053 H,0,1.9445338936,-1.1717047353,-1.6192761709 C,0,-2.5788118586,-0.0000351712,0.1736033518 C,0,-0.7165971106,-0.6915971946,-0.8712450579 C,0,-0.716597423,0.6918015258,-0.8710671301 H,0,-2.8773188288,-0.0001803087,1.2256407697 H,0,-0.3885702181,-1.3460432207,-1.6671900667 H,0,-0.3886516493,1.346433635,-1.6668955919 H,0,-3.4675534359,0.0000636439,-0.4822336719 O,0,-1.7805160546,-1.1440445722,-0.0944281029 O,0,-1.780497192,1.1440374587,-0.0941085658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5414 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7618 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1307 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0005 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6697 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3181 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 115.9481 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4804 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 94.1883 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0015 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 120.6679 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3164 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.9491 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4787 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 94.1912 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.1645 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 108.0588 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8252 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3235 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.963 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1842 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 112.8258 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 108.0571 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 110.1654 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1839 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9629 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3239 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5842 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5612 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5612 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8903 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8903 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2916 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.0496 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 88.5782 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 102.2655 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2488 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.951 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4622 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0509 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5809 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 102.2658 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2475 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.9506 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4615 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.836 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8363 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0038 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 165.7585 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -165.753 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -171.1553 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 33.2862 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -66.0253 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -5.4526 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) -161.011 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) 99.6775 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 171.1556 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -33.2868 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.0228 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 5.4549 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,9) 161.0125 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) -99.6779 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,10) 156.148 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,11) -89.2795 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,12) 31.5327 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,10) -47.5847 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,11) 66.9879 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) -172.1999 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) 55.0832 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,11) 169.6558 calculate D2E/DX2 analytically ! ! D25 D(17,3,9,12) -69.532 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.097 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 174.1707 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 57.3782 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) -178.2291 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 53.0386 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) -63.7539 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 64.5751 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -64.1572 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) 179.0503 calculate D2E/DX2 analytically ! ! D35 D(1,4,12,9) -31.5471 calculate D2E/DX2 analytically ! ! D36 D(1,4,12,13) 89.264 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,14) -156.1633 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 172.1847 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -67.0042 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 47.5685 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) 69.517 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) -169.6719 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) -55.0992 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) 57.0938 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) -174.1738 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) -57.3813 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 178.226 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -53.0415 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) 63.751 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) -64.5768 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) 64.1556 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,22) -179.0519 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,4) 0.01 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -120.1563 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 124.1892 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,4) -124.1677 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.666 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0115 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,4) 120.1782 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0119 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6426 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -136.1469 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 102.1616 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -17.2815 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 136.1478 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -102.1608 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 17.2824 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0022 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) 101.5777 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) -109.8905 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -101.5692 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0063 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 148.5381 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 109.8941 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -148.5305 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0014 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) 123.8019 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 10.7294 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -141.6182 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -123.8055 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -10.7316 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 141.6114 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785261 -0.705869 1.529115 2 6 0 0.785290 0.705570 1.529248 3 6 0 1.107855 1.366354 0.358192 4 6 0 1.107878 -1.366435 0.357957 5 1 0 0.318469 -1.245561 2.349223 6 1 0 0.318542 1.245122 2.349473 7 1 0 0.970455 2.445306 0.305783 8 1 0 0.970443 -2.445370 0.305309 9 6 0 2.115560 0.778887 -0.607994 10 1 0 1.944170 1.171836 -1.619195 11 1 0 3.112865 1.139996 -0.321330 12 6 0 2.115666 -0.778775 -0.608026 13 1 0 3.112964 -1.139754 -0.321168 14 1 0 1.944534 -1.171705 -1.619276 15 6 0 -2.578812 -0.000035 0.173603 16 6 0 -0.716597 -0.691597 -0.871245 17 6 0 -0.716597 0.691802 -0.871067 18 1 0 -2.877319 -0.000180 1.225641 19 1 0 -0.388570 -1.346043 -1.667190 20 1 0 -0.388652 1.346434 -1.666896 21 1 0 -3.467553 0.000064 -0.482234 22 8 0 -1.780516 -1.144045 -0.094428 23 8 0 -1.780497 1.144037 -0.094109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 C 2.401924 1.382772 0.000000 4 C 1.382766 2.401915 2.732790 0.000000 5 H 1.087078 2.167301 3.377786 2.145441 0.000000 6 H 2.167297 1.087077 2.145439 3.377783 2.490683 7 H 3.385371 2.134909 1.088927 3.814575 4.268868 8 H 2.134914 3.385370 3.814567 1.088926 2.458087 9 C 2.922573 2.518492 1.514629 2.559471 4.009122 10 H 3.844568 3.387197 2.155764 3.324355 4.922911 11 H 3.499871 3.005157 2.129096 3.280792 4.542178 12 C 2.518465 2.922520 2.559461 1.514630 3.491865 13 H 3.004997 3.499618 3.280635 2.129075 3.866701 14 H 3.387224 3.844635 3.324478 2.155774 4.289350 15 C 3.694942 3.694974 3.936065 3.936079 3.831304 16 C 2.831521 3.157548 3.012525 2.301098 3.427776 17 C 3.157521 2.831496 2.301027 3.012565 3.898077 18 H 3.742270 3.742320 4.301337 4.301317 3.609220 19 H 3.464689 3.975460 3.701157 2.518133 4.079408 20 H 3.975488 3.464705 2.518116 3.701255 4.831942 21 H 4.757131 4.757150 4.848446 4.848486 4.889038 22 O 3.067752 3.555384 3.853525 2.932052 3.222960 23 O 3.555295 3.067703 2.931993 3.853511 4.010699 6 7 8 9 10 6 H 0.000000 7 H 2.458068 0.000000 8 H 4.268877 4.890676 0.000000 9 C 3.491884 2.218830 3.541362 0.000000 10 H 4.289331 2.505072 4.211418 1.098322 0.000000 11 H 3.866843 2.585928 4.223446 1.098723 1.746801 12 C 4.009066 3.541363 2.218841 1.557662 2.203805 13 H 4.541888 4.223277 2.586021 2.181345 2.897309 14 H 4.922994 4.211585 2.505016 2.203803 2.343541 15 C 3.831382 4.312129 4.312101 4.822317 5.004475 16 C 3.898130 3.751227 2.702980 3.201989 3.333391 17 C 3.427762 2.702943 3.751241 2.845682 2.805318 18 H 3.609336 4.651011 4.650939 5.375686 5.719569 19 H 4.831948 4.484852 2.635562 3.450781 3.432739 20 H 4.079412 2.635555 4.484920 2.777491 2.339833 21 H 4.889095 5.127972 5.127980 5.638575 5.652653 22 O 4.010837 4.539983 3.069367 4.375022 4.643437 23 O 3.222929 3.069357 4.539939 3.946729 4.024898 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279750 1.098724 0.000000 14 H 2.897175 1.098320 1.746807 0.000000 15 C 5.825788 4.822396 5.825810 5.004786 0.000000 16 C 4.280411 2.845804 3.894735 2.805650 2.244507 17 C 3.894595 3.202109 4.280482 3.333780 2.244508 18 H 6.290899 5.375727 6.290845 5.719815 1.093567 19 H 4.500197 2.777557 3.757003 2.340099 3.161869 20 H 3.756831 3.450989 4.500380 3.433226 3.161837 21 H 6.680362 5.638684 6.680444 5.653017 1.104529 22 O 5.404951 3.946827 4.898732 4.025161 1.420519 23 O 4.898636 4.375090 5.404925 4.643776 1.420520 16 17 18 19 20 16 C 0.000000 17 C 1.383399 0.000000 18 H 3.089289 3.089294 0.000000 19 H 1.081402 2.212289 4.046441 0.000000 20 H 2.212279 1.081404 4.046431 2.692477 0.000000 21 H 2.863125 2.863119 1.806990 3.563182 3.563113 22 O 1.392866 2.259518 2.062519 2.109952 3.257671 23 O 2.259509 1.392862 2.062520 3.257691 2.109942 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074964 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 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 6 0 0.813734 -0.705747 1.466745 2 6 0 0.813759 0.705691 1.466770 3 6 0 1.102864 1.366388 0.286957 4 6 0 1.102894 -1.366402 0.286929 5 1 0 0.370474 -1.245379 2.299845 6 1 0 0.370542 1.245304 2.299904 7 1 0 0.964022 2.445335 0.238398 8 1 0 0.964021 -2.445341 0.238296 9 6 0 2.082666 0.778850 -0.707471 10 1 0 1.882566 1.171722 -1.713415 11 1 0 3.087723 1.139983 -0.449333 12 6 0 2.082780 -0.778812 -0.707388 13 1 0 3.087839 -1.139767 -0.449001 14 1 0 1.882939 -1.171819 -1.713329 15 6 0 -2.587556 -0.000026 0.207467 16 6 0 -0.755828 -0.691662 -0.889903 17 6 0 -0.755830 0.691736 -0.889830 18 1 0 -2.856002 -0.000092 1.267573 19 1 0 -0.450583 -1.346168 -1.694811 20 1 0 -0.450669 1.346309 -1.694719 21 1 0 -3.494603 0.000020 -0.422812 22 8 0 -1.797206 -1.144054 -0.083088 23 8 0 -1.797190 1.144028 -0.082943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534277 0.9990359 0.9274146 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537734827334 -1.333668692517 2.771745555959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537734827334 -1.333668692517 2.771745555959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537734827334 -1.333668692517 2.771745555959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537734827334 -1.333668692517 2.771745555959 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537782548687 1.333563635691 2.771792831114 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537782548687 1.333563635691 2.771792831114 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537782548687 1.333563635691 2.771792831114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537782548687 1.333563635691 2.771792831114 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084110958232 2.582098685245 0.542271000963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084110958232 2.582098685245 0.542271000963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084110958232 2.582098685245 0.542271000963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084110958232 2.582098685245 0.542271000963 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084167431233 -2.582125301799 0.542217012248 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.084167431233 -2.582125301799 0.542217012248 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.084167431233 -2.582125301799 0.542217012248 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084167431233 -2.582125301799 0.542217012248 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700094130142 -2.353425026277 4.346077106186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700094130142 -2.353425026277 4.346077106186 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700222377102 2.353284424467 4.346188529040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700222377102 2.353284424467 4.346188529040 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.821737864660 4.621013562678 0.450507433663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.821737864660 4.621013562678 0.450507433663 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821735751530 -4.621024550593 0.450313733440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821735751530 -4.621024550593 0.450313733440 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935668599743 1.471812654983 -1.336927208974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935668599743 1.471812654983 -1.336927208974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935668599743 1.471812654983 -1.336927208974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935668599743 1.471812654983 -1.336927208974 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557534058122 2.214233269061 -3.237884486813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557534058122 2.214233269061 -3.237884486813 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.834951746448 2.154256307071 -0.849115927756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.834951746448 2.154256307071 -0.849115927756 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935882909358 -1.471741694828 -1.336769301638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935882909358 -1.471741694828 -1.336769301638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935882909358 -1.471741694828 -1.336769301638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935882909358 -1.471741694828 -1.336769301638 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835169169447 -2.153846558367 -0.848489393505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835169169447 -2.153846558367 -0.848489393505 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558239387466 -2.214416848131 -3.237721721334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558239387466 -2.214416848131 -3.237721721334 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889772834476 -0.000049671907 0.392055609007 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889772834476 -0.000049671907 0.392055609007 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889772834476 -0.000049671907 0.392055609007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889772834476 -0.000049671907 0.392055609007 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428307863853 -1.307052252947 -1.681673099525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428307863853 -1.307052252947 -1.681673099525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428307863853 -1.307052252947 -1.681673099525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428307863853 -1.307052252947 -1.681673099525 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428312055199 1.307192478999 -1.681535142654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428312055199 1.307192478999 -1.681535142654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428312055199 1.307192478999 -1.681535142654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428312055199 1.307192478999 -1.681535142654 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.397062044081 -0.000174647576 2.395366717707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.397062044081 -0.000174647576 2.395366717707 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851477761813 -2.543888404141 -3.202729533185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851477761813 -2.543888404141 -3.202729533185 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851641378134 2.544155499521 -3.202554573958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851641378134 2.544155499521 -3.202554573958 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603841764833 0.000038144930 -0.798998116837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603841764833 0.000038144930 -0.798998116837 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396227307572 -2.161948234377 -0.157013872978 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396227307572 -2.161948234377 -0.157013872978 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396227307572 -2.161948234377 -0.157013872978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396227307572 -2.161948234377 -0.157013872978 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396196275230 2.161900207105 -0.156739040228 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396196275230 2.161900207105 -0.156739040228 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396196275230 2.161900207105 -0.156739040228 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396196275230 2.161900207105 -0.156739040228 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1437573086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_ENDO_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-13 9.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67983 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00096 0.00009 0.00056 0.00021 -0.00042 7 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 8 3PY -0.00029 0.00003 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 18 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00093 -0.00028 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 23 3PY -0.00028 0.00008 0.00012 -0.00018 -0.00110 24 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 25 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 33 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00075 0.00072 -0.00054 0.00142 0.00418 37 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00117 38 3PY 0.00032 -0.00027 0.00038 -0.00027 -0.00133 39 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 48 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00097 0.00038 -0.00054 0.00143 -0.00417 52 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 53 3PY 0.00040 0.00013 -0.00038 0.00028 -0.00133 54 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00006 0.00002 -0.00012 -0.00010 0.00006 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 72 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00072 -0.00063 0.00003 0.00021 -0.00052 75 3PX -0.00038 0.00028 -0.00022 -0.00031 -0.00031 76 3PY -0.00017 -0.00004 -0.00017 0.00004 0.00019 77 3PZ 0.00010 -0.00014 0.00006 -0.00029 -0.00052 78 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 79 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 90 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 91 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 93 3S -0.00091 -0.00031 0.00003 0.00021 0.00052 94 3PX 0.00046 0.00011 -0.00022 -0.00031 0.00031 95 3PY -0.00014 0.00010 0.00017 -0.00004 0.00019 96 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 97 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 98 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 105 14 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 109 2PX 0.00005 0.00026 0.00093 0.00014 0.00000 110 2PY -0.00043 0.00008 0.00000 0.00000 -0.00006 111 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00053 -0.00272 -0.01346 0.00269 0.00000 113 3PX -0.00016 -0.00080 -0.00021 0.00125 0.00000 114 3PY 0.00116 -0.00023 0.00000 0.00000 -0.00003 115 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 116 4XX 0.00003 0.00014 -0.00874 0.00018 0.00000 117 4YY 0.00007 0.00037 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00019 0.00004 0.00000 0.00000 0.00004 120 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70273 -0.70167 123 2S 0.00020 0.00021 -0.00037 0.03464 -0.03558 124 2PX -0.00024 -0.00010 -0.00006 -0.00042 0.00032 125 2PY -0.00011 -0.00011 -0.00013 -0.00028 -0.00007 126 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 127 3S -0.00185 -0.00097 0.00100 -0.00729 0.01890 128 3PX 0.00112 0.00016 -0.00084 -0.00005 0.00002 129 3PY 0.00055 0.00039 0.00051 0.00055 0.00447 130 3PZ -0.00102 -0.00017 0.00071 -0.00060 0.00249 131 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 132 4YY 0.00014 -0.00004 -0.00003 -0.00643 0.00589 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 134 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 135 4XZ -0.00007 -0.00003 -0.00017 -0.00020 0.00020 136 4YZ -0.00004 -0.00006 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70133 0.70307 138 2S -0.00011 0.00027 -0.00037 0.03456 0.03565 139 2PX 0.00018 -0.00018 -0.00006 -0.00042 -0.00032 140 2PY -0.00006 0.00014 0.00013 0.00028 -0.00007 141 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 142 3S 0.00135 -0.00160 0.00100 -0.00725 -0.01891 143 3PX -0.00098 0.00057 -0.00084 -0.00005 -0.00002 144 3PY 0.00036 -0.00057 -0.00051 -0.00056 0.00447 145 3PZ 0.00088 -0.00055 0.00071 -0.00060 -0.00249 146 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 147 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00590 148 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 149 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 150 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 151 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00003 0.00017 -0.00017 -0.00001 0.00000 153 2S 0.00003 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00005 0.00008 0.00031 0.00163 -0.00088 156 20 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 157 2S 0.00008 0.00006 0.00031 0.00163 0.00089 158 21 H 1S 0.00002 0.00013 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.82408 0.55349 -0.00006 -0.00003 0.00013 161 2S 0.02133 0.01442 0.00005 0.00011 0.00031 162 2PX 0.00011 0.00006 0.00010 -0.00010 0.00007 163 2PY 0.00074 0.00047 0.00000 0.00004 0.00003 164 2PZ -0.00026 -0.00017 -0.00005 0.00003 -0.00003 165 3S 0.01107 0.00712 0.00094 -0.00008 -0.00324 166 3PX 0.00029 0.00012 -0.00058 0.00043 -0.00052 167 3PY 0.00027 0.00029 -0.00045 -0.00072 -0.00023 168 3PZ -0.00021 -0.00004 0.00039 0.00015 0.00001 169 4XX -0.00683 -0.00458 -0.00014 -0.00015 0.00034 170 4YY -0.00686 -0.00465 -0.00049 -0.00001 0.00036 171 4ZZ -0.00684 -0.00453 0.00005 -0.00005 0.00033 172 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 173 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 174 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 175 23 O 1S -0.55347 0.82409 -0.00006 -0.00003 -0.00013 176 2S -0.01429 0.02142 0.00005 0.00011 -0.00031 177 2PX -0.00008 0.00010 0.00010 -0.00010 -0.00007 178 2PY 0.00051 -0.00071 0.00000 -0.00004 0.00003 179 2PZ 0.00018 -0.00026 -0.00005 0.00003 0.00003 180 3S -0.00755 0.01078 0.00094 -0.00008 0.00324 181 3PX -0.00022 0.00022 -0.00058 0.00043 0.00052 182 3PY 0.00014 -0.00037 0.00045 0.00072 -0.00023 183 3PZ 0.00018 -0.00012 0.00039 0.00015 -0.00001 184 4XX 0.00459 -0.00682 -0.00014 -0.00015 -0.00034 185 4YY 0.00459 -0.00690 -0.00049 -0.00001 -0.00036 186 4ZZ 0.00461 -0.00678 0.00005 -0.00005 -0.00033 187 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 188 4XZ -0.00001 0.00003 0.00017 0.00030 0.00037 189 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00170 0.00236 -0.01245 0.01388 0.70159 2 2S -0.00016 -0.00012 -0.00037 0.00035 0.03489 3 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 4 2PY -0.00005 0.00007 -0.00011 0.00010 -0.00011 5 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 6 3S 0.00108 0.00156 -0.00925 0.00345 -0.00782 7 3PX 0.00017 0.00023 -0.00198 0.00050 0.00012 8 3PY -0.00018 -0.00036 -0.00027 -0.00048 0.00068 9 3PZ -0.00065 -0.00122 0.00501 -0.00158 0.00108 10 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00670 11 4YY -0.00005 -0.00011 0.00024 -0.00021 -0.00675 12 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00658 13 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 14 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 15 4YZ 0.00004 -0.00001 0.00009 -0.00016 -0.00001 16 2 C 1S 0.00171 -0.00236 0.01348 0.01288 0.70199 17 2S -0.00016 0.00012 0.00040 0.00032 0.03491 18 2PX -0.00008 0.00004 -0.00012 -0.00008 -0.00014 19 2PY 0.00005 0.00007 -0.00012 -0.00009 0.00011 20 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 21 3S 0.00109 -0.00156 0.00949 0.00272 -0.00783 22 3PX 0.00017 -0.00023 0.00202 0.00035 0.00012 23 3PY 0.00018 -0.00036 -0.00024 0.00050 -0.00068 24 3PZ -0.00066 0.00122 -0.00512 -0.00119 0.00108 25 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00670 26 4YY -0.00005 0.00011 -0.00025 -0.00019 -0.00675 27 4ZZ -0.00008 0.00007 -0.00020 -0.00023 -0.00659 28 4XY -0.00003 0.00006 -0.00004 -0.00002 -0.00002 29 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 30 4YZ -0.00004 -0.00002 0.00010 0.00016 0.00001 31 3 C 1S 0.10587 -0.13907 0.71463 0.66698 -0.01372 32 2S 0.00516 -0.00700 0.03722 0.03340 -0.00088 33 2PX -0.00010 -0.00002 -0.00015 -0.00003 -0.00002 34 2PY 0.00007 0.00006 -0.00052 -0.00011 0.00007 35 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 36 3S 0.00061 -0.00022 -0.02340 -0.01197 0.00248 37 3PX 0.00119 -0.00127 -0.00034 -0.00002 -0.00029 38 3PY -0.00040 0.00038 0.00691 0.00092 -0.00054 39 3PZ -0.00131 0.00139 -0.00021 0.00032 0.00130 40 4XX -0.00118 0.00141 -0.00613 -0.00615 0.00008 41 4YY -0.00100 0.00131 -0.00595 -0.00591 0.00013 42 4ZZ -0.00115 0.00134 -0.00602 -0.00594 -0.00004 43 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 44 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 45 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 46 4 C 1S 0.10541 0.13916 -0.66118 0.72004 -0.01371 47 2S 0.00514 0.00701 -0.03454 0.03617 -0.00088 48 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 49 2PY -0.00007 0.00006 -0.00051 0.00015 -0.00007 50 2PZ 0.00007 -0.00009 0.00020 -0.00011 -0.00022 51 3S 0.00062 0.00022 0.02240 -0.01373 0.00248 52 3PX 0.00118 0.00127 0.00033 -0.00005 -0.00029 53 3PY 0.00040 0.00038 0.00682 -0.00145 0.00054 54 3PZ -0.00131 -0.00139 0.00024 0.00030 0.00130 55 4XX -0.00118 -0.00141 0.00563 -0.00660 0.00008 56 4YY -0.00100 -0.00131 0.00547 -0.00635 0.00013 57 4ZZ -0.00114 -0.00134 0.00554 -0.00639 -0.00004 58 4XY -0.00003 -0.00001 -0.00003 0.00003 0.00000 59 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 60 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 61 5 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 62 2S 0.00027 0.00029 -0.00096 0.00027 0.00137 63 6 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 64 2S 0.00027 -0.00028 0.00098 0.00020 0.00137 65 7 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 66 2S 0.00042 -0.00025 0.00032 0.00165 0.00004 67 8 H 1S -0.00011 -0.00008 0.00017 -0.00010 -0.00003 68 2S 0.00042 0.00025 -0.00020 0.00167 0.00004 69 9 C 1S 0.69500 -0.68745 -0.14338 -0.10046 0.00025 70 2S 0.03485 -0.03515 -0.00793 -0.00524 -0.00017 71 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 72 2PY 0.00002 0.00006 -0.00008 -0.00001 0.00004 73 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 74 3S -0.00982 0.01797 0.01307 0.00409 0.00051 75 3PX 0.00048 -0.00111 -0.00256 -0.00097 -0.00003 76 3PY -0.00103 -0.00254 -0.00156 0.00063 0.00004 77 3PZ -0.00032 0.00046 0.00316 0.00087 0.00041 78 4XX -0.00631 0.00597 0.00115 0.00077 -0.00004 79 4YY -0.00662 0.00590 0.00107 0.00082 -0.00005 80 4ZZ -0.00632 0.00599 0.00106 0.00072 -0.00004 81 4XY 0.00006 0.00001 0.00015 0.00012 -0.00001 82 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 83 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 84 10 H 1S -0.00009 -0.00026 -0.00025 -0.00006 0.00001 85 2S 0.00193 -0.00210 -0.00017 -0.00031 0.00023 86 11 H 1S -0.00012 -0.00015 -0.00042 -0.00009 -0.00005 87 2S 0.00181 -0.00185 -0.00031 -0.00016 -0.00015 88 12 C 1S 0.69317 0.68934 0.13515 -0.11101 0.00025 89 2S 0.03476 0.03524 0.00750 -0.00582 -0.00017 90 2PX -0.00009 -0.00014 0.00013 0.00005 -0.00002 91 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 92 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 93 3S -0.00977 -0.01800 -0.01272 0.00508 0.00051 94 3PX 0.00048 0.00111 0.00248 -0.00117 -0.00003 95 3PY 0.00104 -0.00254 -0.00160 -0.00051 -0.00004 96 3PZ -0.00032 -0.00046 -0.00309 0.00111 0.00041 97 4XX -0.00630 -0.00599 -0.00109 0.00085 -0.00004 98 4YY -0.00660 -0.00591 -0.00100 0.00090 -0.00005 99 4ZZ -0.00630 -0.00601 -0.00100 0.00080 -0.00004 100 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 101 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 102 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 103 13 H 1S -0.00012 0.00015 0.00041 -0.00012 -0.00005 104 2S 0.00181 0.00185 0.00029 -0.00018 -0.00015 105 14 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 106 2S 0.00193 0.00210 0.00015 -0.00032 0.00023 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00003 110 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 113 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 114 3PY 0.00000 -0.00010 -0.00034 0.00001 0.00000 115 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00002 0.00020 -0.00012 0.00001 123 2S -0.00010 -0.00020 0.00130 -0.00060 -0.00027 124 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 125 2PY 0.00003 0.00006 -0.00008 -0.00005 -0.00017 126 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 127 3S 0.00045 0.00068 -0.00965 0.00283 0.00076 128 3PX 0.00068 0.00175 -0.00017 0.00037 -0.00033 129 3PY -0.00016 -0.00022 -0.00202 -0.00053 0.00043 130 3PZ -0.00043 -0.00128 -0.00394 0.00097 0.00097 131 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 132 4YY -0.00007 -0.00013 0.00025 -0.00015 -0.00014 133 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00016 134 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 135 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 136 4YZ 0.00005 0.00004 -0.00002 -0.00008 -0.00006 137 17 C 1S 0.00001 0.00002 -0.00020 -0.00010 0.00001 138 2S -0.00010 0.00020 -0.00134 -0.00050 -0.00027 139 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 140 2PY -0.00003 0.00006 -0.00008 0.00005 0.00017 141 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 142 3S 0.00045 -0.00068 0.00984 0.00208 0.00076 143 3PX 0.00068 -0.00175 0.00019 0.00036 -0.00033 144 3PY 0.00016 -0.00022 -0.00198 0.00068 -0.00043 145 3PZ -0.00043 0.00128 0.00400 0.00066 0.00097 146 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 147 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 148 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 149 4XY 0.00004 0.00003 -0.00004 0.00006 -0.00003 150 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 151 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 152 18 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 153 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 154 19 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 155 2S -0.00057 -0.00085 -0.00059 -0.00020 0.00049 156 20 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00007 157 2S -0.00057 0.00085 0.00057 -0.00024 0.00049 158 21 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 159 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 160 22 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 161 2S -0.00013 -0.00022 -0.00054 0.00029 0.00025 162 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 163 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 164 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 165 3S 0.00063 0.00137 0.00357 -0.00163 -0.00144 166 3PX 0.00021 0.00035 0.00147 -0.00053 -0.00017 167 3PY 0.00010 0.00014 0.00051 -0.00020 -0.00052 168 3PZ -0.00013 -0.00028 -0.00046 0.00034 0.00010 169 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00010 170 4YY -0.00008 -0.00015 -0.00031 0.00015 0.00000 171 4ZZ -0.00007 -0.00012 -0.00034 0.00021 0.00014 172 4XY 0.00004 0.00004 0.00008 -0.00002 -0.00003 173 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 174 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 175 23 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 176 2S -0.00013 0.00022 0.00056 0.00025 0.00025 177 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 178 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 179 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 180 3S 0.00063 -0.00137 -0.00369 -0.00135 -0.00144 181 3PX 0.00021 -0.00035 -0.00150 -0.00041 -0.00017 182 3PY -0.00011 0.00014 0.00052 0.00016 0.00052 183 3PZ -0.00013 0.00028 0.00048 0.00030 0.00010 184 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 185 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 186 4ZZ -0.00007 0.00012 0.00035 0.00019 0.00014 187 4XY -0.00004 0.00004 0.00008 0.00001 0.00003 188 4XZ -0.00003 0.00003 0.00004 0.00002 0.00003 189 4YZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S 0.70228 -0.00162 -0.00106 -0.09183 0.02765 2 2S 0.03564 0.00205 0.00129 0.17564 -0.05301 3 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00581 4 2PY 0.00029 0.00019 -0.00087 0.02828 -0.01094 5 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00537 6 3S -0.01694 0.00147 -0.00885 0.10903 -0.03559 7 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 8 3PY -0.00339 0.00004 0.00000 0.00133 -0.00318 9 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 10 4XX -0.00646 0.00009 0.00023 -0.00844 0.00268 11 4YY -0.00607 -0.00009 -0.00037 0.00290 -0.00093 12 4ZZ -0.00631 -0.00015 -0.00023 0.00103 0.00080 13 4XY 0.00004 -0.00003 -0.00002 0.00046 -0.00030 14 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 15 4YZ 0.00013 0.00005 0.00009 0.00012 0.00017 16 2 C 1S -0.70189 -0.00162 0.00106 -0.09183 0.02764 17 2S -0.03562 0.00206 -0.00129 0.17564 -0.05300 18 2PX 0.00008 -0.00094 0.00080 0.01145 -0.00581 19 2PY 0.00029 -0.00019 -0.00087 -0.02828 0.01095 20 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00536 21 3S 0.01693 0.00147 0.00885 0.10902 -0.03559 22 3PX 0.00026 -0.00114 0.00281 -0.00083 -0.00033 23 3PY -0.00339 -0.00003 0.00000 -0.00133 0.00319 24 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 25 4XX 0.00645 0.00009 -0.00023 -0.00844 0.00268 26 4YY 0.00607 -0.00009 0.00037 0.00290 -0.00093 27 4ZZ 0.00631 -0.00015 0.00023 0.00103 0.00080 28 4XY 0.00004 0.00003 -0.00002 -0.00046 0.00030 29 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 30 4YZ 0.00013 -0.00005 0.00009 -0.00012 -0.00017 31 3 C 1S 0.01338 -0.00220 0.00284 -0.09083 0.01507 32 2S 0.00064 0.00217 -0.00019 0.16945 -0.02977 33 2PX 0.00005 -0.00174 0.00174 0.01464 -0.01409 34 2PY -0.00005 -0.00066 -0.00046 -0.04658 0.00964 35 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 36 3S -0.00373 0.00810 -0.02416 0.13003 -0.01715 37 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 38 3PY 0.00115 -0.00311 0.01141 -0.01294 -0.00027 39 3PZ -0.00113 -0.00202 -0.00117 -0.00368 -0.00733 40 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 42 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 43 4XY 0.00005 0.00009 -0.00020 -0.00234 0.00106 44 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 45 4YZ -0.00007 0.00001 0.00014 -0.00227 0.00148 46 4 C 1S -0.01338 -0.00220 -0.00284 -0.09083 0.01508 47 2S -0.00064 0.00217 0.00019 0.16945 -0.02979 48 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 49 2PY -0.00005 0.00066 -0.00046 0.04658 -0.00964 50 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 51 3S 0.00373 0.00810 0.02416 0.13002 -0.01717 52 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 53 3PY 0.00115 0.00311 0.01141 0.01294 0.00027 54 3PZ 0.00113 -0.00202 0.00117 -0.00367 -0.00732 55 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 56 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 57 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 58 4XY 0.00005 -0.00009 -0.00020 0.00234 -0.00106 59 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 60 4YZ -0.00007 -0.00001 0.00014 0.00227 -0.00148 61 5 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 62 2S 0.00081 0.00016 -0.00072 0.00135 -0.00329 63 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 64 2S -0.00081 0.00016 0.00072 0.00135 -0.00330 65 7 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 66 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 67 8 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 68 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 69 9 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01846 70 2S 0.00018 0.00221 -0.00292 0.15996 -0.03376 71 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00351 72 2PY 0.00003 -0.00046 -0.00039 -0.01948 0.00479 73 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00888 74 3S -0.00038 -0.00405 0.01573 0.11480 -0.03570 75 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 76 3PY 0.00019 0.00020 -0.00660 -0.00433 -0.00035 77 3PZ -0.00036 -0.00046 0.00061 0.00302 -0.00252 78 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 79 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 80 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 81 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 82 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 83 4YZ 0.00005 0.00007 -0.00013 0.00008 0.00002 84 10 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 85 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 86 11 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 87 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 88 12 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01847 89 2S -0.00018 0.00221 0.00292 0.15996 -0.03377 90 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00350 91 2PY 0.00003 0.00046 -0.00039 0.01948 -0.00478 92 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00889 93 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03571 94 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 95 3PY 0.00019 -0.00020 -0.00659 0.00433 0.00036 96 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 97 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 98 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 99 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 100 4XY 0.00000 -0.00015 0.00021 0.00007 -0.00015 101 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 102 4YZ 0.00005 -0.00007 -0.00013 -0.00008 -0.00002 103 13 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 104 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 105 14 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00618 106 2S 0.00023 0.00037 0.00023 0.00578 0.00201 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04074 -0.23762 109 2PX 0.00000 0.07990 0.00000 -0.00552 0.00194 110 2PY -0.00001 0.00000 -0.12924 0.00000 0.00000 111 2PZ 0.00000 -0.03329 -0.00001 0.00181 -0.01809 112 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 114 3PY 0.00014 0.00000 -0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY 0.00001 0.00000 -0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ 0.00003 0.00000 0.00927 0.00000 0.00000 122 16 C 1S -0.00004 -0.05690 -0.04430 -0.02681 -0.12477 123 2S -0.00045 0.10584 0.08759 0.05410 0.25048 124 2PX -0.00004 -0.06058 -0.06092 0.01601 -0.01406 125 2PY 0.00002 0.00989 -0.04421 0.01434 0.07148 126 2PZ -0.00021 0.04381 0.04509 0.00181 -0.00957 127 3S 0.00396 0.03633 -0.01198 0.03269 0.17748 128 3PX -0.00118 0.00348 0.02172 0.00391 0.00558 129 3PY 0.00190 -0.00076 -0.01849 0.00248 0.00957 130 3PZ 0.00246 -0.00645 -0.03019 -0.00113 -0.00913 131 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 132 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 133 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 134 4XY 0.00005 0.00187 0.00594 -0.00004 -0.00010 135 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00503 136 4YZ 0.00003 -0.00107 -0.00373 0.00095 0.00227 137 17 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 138 2S 0.00045 0.10584 -0.08759 0.05410 0.25048 139 2PX 0.00004 -0.06058 0.06092 0.01602 -0.01406 140 2PY 0.00002 -0.00989 -0.04420 -0.01434 -0.07148 141 2PZ 0.00021 0.04381 -0.04509 0.00181 -0.00957 142 3S -0.00396 0.03633 0.01198 0.03269 0.17748 143 3PX 0.00118 0.00348 -0.02172 0.00392 0.00558 144 3PY 0.00190 0.00075 -0.01849 -0.00248 -0.00957 145 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 146 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 147 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 148 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 149 4XY 0.00005 -0.00187 0.00593 0.00004 0.00010 150 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00502 151 4YZ 0.00003 0.00107 -0.00372 -0.00095 -0.00227 152 18 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 153 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 154 19 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 155 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 156 20 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 157 2S -0.00108 -0.00543 0.01045 0.00404 0.01114 158 21 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 159 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 160 22 O 1S 0.00001 -0.13070 -0.15225 0.00875 0.01667 161 2S 0.00011 0.28292 0.33389 -0.02045 -0.03953 162 2PX -0.00005 0.01174 0.01916 0.02293 0.13341 163 2PY -0.00003 0.08698 0.06064 -0.00894 -0.03454 164 2PZ -0.00005 -0.02446 -0.03106 -0.00870 -0.08494 165 3S -0.00135 0.28636 0.35991 -0.02062 -0.04326 166 3PX -0.00044 0.00341 0.01863 0.01058 0.06054 167 3PY -0.00022 0.05251 0.03654 -0.00389 -0.01469 168 3PZ 0.00039 -0.01121 -0.02087 -0.00436 -0.03986 169 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 170 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 171 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 172 4XY -0.00003 -0.00207 0.00030 0.00232 0.01288 173 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00489 174 4YZ 0.00004 -0.00203 -0.00255 -0.00086 -0.00752 175 23 O 1S -0.00001 -0.13070 0.15225 0.00875 0.01667 176 2S -0.00011 0.28292 -0.33389 -0.02046 -0.03953 177 2PX 0.00005 0.01174 -0.01916 0.02293 0.13341 178 2PY -0.00003 -0.08697 0.06064 0.00894 0.03455 179 2PZ 0.00005 -0.02447 0.03107 -0.00870 -0.08494 180 3S 0.00135 0.28636 -0.35992 -0.02062 -0.04326 181 3PX 0.00044 0.00340 -0.01863 0.01059 0.06054 182 3PY -0.00022 -0.05251 0.03653 0.00389 0.01469 183 3PZ -0.00039 -0.01121 0.02088 -0.00436 -0.03986 184 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 185 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 186 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 187 4XY -0.00003 0.00207 0.00029 -0.00232 -0.01288 188 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00490 189 4YZ 0.00004 0.00203 -0.00255 0.00086 0.00751 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10625 0.06308 0.00400 0.04851 -0.06551 2 2S -0.20697 -0.12600 -0.00651 -0.09857 0.13411 3 2PX 0.01158 -0.01280 -0.00191 -0.00080 -0.01190 4 2PY -0.05073 0.07623 -0.00060 0.06219 -0.08462 5 2PZ 0.00458 0.05688 -0.00505 0.01327 -0.01740 6 3S -0.14963 -0.07282 -0.00992 -0.07485 0.09822 7 3PX 0.00587 0.00393 -0.00029 0.00551 -0.00891 8 3PY -0.00539 0.02419 -0.00029 0.01621 -0.03213 9 3PZ -0.00676 -0.00813 0.00103 -0.01110 0.01446 10 4XX 0.00960 0.00421 0.00026 0.00311 -0.00407 11 4YY -0.00497 0.00622 0.00001 0.00453 -0.00598 12 4ZZ 0.00307 -0.00540 0.00065 -0.00167 0.00266 13 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 14 4XZ 0.00307 0.00449 0.00056 0.00307 -0.00270 15 4YZ 0.00148 -0.00491 -0.00012 -0.00014 0.00035 16 2 C 1S 0.10623 -0.06311 0.00400 -0.04851 0.06550 17 2S -0.20694 0.12606 -0.00653 0.09858 -0.13410 18 2PX 0.01158 0.01280 -0.00191 0.00080 0.01190 19 2PY 0.05075 0.07622 0.00059 0.06219 -0.08462 20 2PZ 0.00457 -0.05688 -0.00505 -0.01326 0.01740 21 3S -0.14961 0.07286 -0.00993 0.07486 -0.09821 22 3PX 0.00587 -0.00393 -0.00028 -0.00551 0.00890 23 3PY 0.00540 0.02419 0.00029 0.01621 -0.03213 24 3PZ -0.00675 0.00813 0.00103 0.01110 -0.01446 25 4XX 0.00960 -0.00422 0.00026 -0.00311 0.00407 26 4YY -0.00497 -0.00622 0.00001 -0.00453 0.00598 27 4ZZ 0.00307 0.00540 0.00065 0.00167 -0.00266 28 4XY 0.00112 0.00055 0.00029 -0.00066 0.00208 29 4XZ 0.00307 -0.00449 0.00056 -0.00307 0.00270 30 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 31 3 C 1S 0.01109 -0.12384 -0.00143 -0.02141 0.01663 32 2S -0.02085 0.24001 0.00195 0.04446 -0.03364 33 2PX 0.05209 0.01855 -0.00996 -0.01762 0.08367 34 2PY 0.01250 -0.00644 -0.00241 -0.00630 0.00168 35 2PZ -0.09373 0.01782 -0.00586 0.08402 -0.12403 36 3S -0.02236 0.20503 0.00934 0.04146 -0.03925 37 3PX 0.00829 0.00453 -0.00047 -0.00304 0.02181 38 3PY 0.00893 -0.00114 -0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 0.02822 -0.02685 40 4XX 0.00488 -0.00730 -0.00114 -0.00468 0.00496 41 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 0.00135 -0.00140 43 4XY -0.00412 -0.00285 0.00111 0.00090 -0.00273 44 4XZ -0.00257 -0.00642 0.00095 -0.00056 -0.00399 45 4YZ 0.00795 -0.00210 0.00051 -0.00335 0.00517 46 4 C 1S 0.01113 0.12383 -0.00143 0.02142 -0.01663 47 2S -0.02091 -0.24000 0.00196 -0.04447 0.03364 48 2PX 0.05209 -0.01856 -0.00996 0.01763 -0.08368 49 2PY -0.01250 -0.00644 0.00240 -0.00629 0.00168 50 2PZ -0.09373 -0.01780 -0.00585 -0.08401 0.12402 51 3S -0.02241 -0.20502 0.00935 -0.04146 0.03925 52 3PX 0.00829 -0.00453 -0.00047 0.00304 -0.02181 53 3PY -0.00893 -0.00113 0.00471 0.00029 0.00144 54 3PZ -0.01618 0.00331 -0.00342 -0.02822 0.02685 55 4XX 0.00488 0.00730 -0.00114 0.00468 -0.00496 56 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 57 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 58 4XY 0.00412 -0.00285 -0.00111 0.00090 -0.00273 59 4XZ -0.00257 0.00642 0.00095 0.00056 0.00399 60 4YZ -0.00795 -0.00210 -0.00051 -0.00335 0.00517 61 5 H 1S -0.06029 -0.03697 -0.00390 -0.04633 0.06520 62 2S -0.01165 -0.00208 -0.00250 -0.01545 0.01998 63 6 H 1S -0.06028 0.03699 -0.00391 0.04633 -0.06519 64 2S -0.01165 0.00209 -0.00250 0.01545 -0.01998 65 7 H 1S -0.00367 0.07762 0.00070 0.01220 -0.01479 66 2S -0.00327 0.01834 -0.00130 0.00154 -0.00672 67 8 H 1S -0.00369 -0.07761 0.00070 -0.01221 0.01479 68 2S -0.00328 -0.01834 -0.00130 -0.00154 0.00672 69 9 C 1S -0.11056 -0.06888 0.01225 0.03330 -0.09305 70 2S 0.21314 0.13376 -0.02382 -0.06873 0.18816 71 2PX 0.01340 -0.02895 -0.01597 -0.00115 0.01618 72 2PY -0.03717 0.06703 0.00486 -0.03404 0.09440 73 2PZ -0.01862 0.03268 -0.00232 0.01852 -0.01664 74 3S 0.18639 0.10956 -0.02840 -0.05867 0.18505 75 3PX 0.00303 -0.00106 -0.00733 -0.00235 0.00799 76 3PY -0.00609 0.01619 -0.00043 -0.01293 0.03921 77 3PZ -0.00680 0.00447 -0.00204 0.00841 -0.01285 78 4XX -0.00239 0.00240 0.00072 -0.00102 0.00229 79 4YY 0.00371 -0.00769 -0.00059 0.00374 -0.01033 80 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00213 81 4XY 0.00093 -0.00241 -0.00011 -0.00031 0.00186 82 4XZ 0.00305 -0.00336 -0.00019 -0.00216 0.00333 83 4YZ -0.00125 0.00256 0.00009 0.00180 -0.00215 84 10 H 1S 0.07128 0.04459 -0.00441 -0.04058 0.09032 85 2S 0.01671 0.01068 0.00244 -0.01913 0.03185 86 11 H 1S 0.06862 0.04509 -0.01415 -0.02884 0.08871 87 2S 0.01635 0.00859 -0.00340 -0.01107 0.03292 88 12 C 1S -0.11054 0.06891 0.01226 -0.03331 0.09305 89 2S 0.21310 -0.13381 -0.02383 0.06873 -0.18816 90 2PX 0.01341 0.02894 -0.01597 0.00116 -0.01620 91 2PY 0.03719 0.06702 -0.00485 -0.03403 0.09440 92 2PZ -0.01863 -0.03268 -0.00231 -0.01852 0.01663 93 3S 0.18636 -0.10960 -0.02841 0.05867 -0.18505 94 3PX 0.00303 0.00106 -0.00733 0.00236 -0.00800 95 3PY 0.00610 0.01619 0.00043 -0.01292 0.03921 96 3PZ -0.00681 -0.00447 -0.00204 -0.00840 0.01285 97 4XX -0.00239 -0.00240 0.00072 0.00102 -0.00229 98 4YY 0.00372 0.00769 -0.00059 -0.00374 0.01033 99 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00214 100 4XY -0.00093 -0.00241 0.00011 -0.00031 0.00186 101 4XZ 0.00305 0.00336 -0.00019 0.00216 -0.00333 102 4YZ 0.00125 0.00256 -0.00009 0.00180 -0.00215 103 13 H 1S 0.06861 -0.04511 -0.01416 0.02885 -0.08871 104 2S 0.01635 -0.00859 -0.00340 0.01107 -0.03292 105 14 H 1S 0.07127 -0.04461 -0.00442 0.04058 -0.09032 106 2S 0.01671 -0.01069 0.00244 0.01913 -0.03186 107 15 C 1S -0.00900 -0.00001 -0.12549 0.00000 0.00000 108 2S 0.01867 0.00001 0.26473 0.00001 -0.00001 109 2PX -0.00190 0.00000 -0.08972 0.00000 0.00000 110 2PY 0.00000 -0.02033 0.00000 0.19098 0.10798 111 2PZ -0.00114 0.00000 0.02932 0.00001 0.00001 112 3S 0.01546 0.00001 0.24903 0.00001 -0.00001 113 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 114 3PY 0.00000 -0.00352 0.00000 0.05003 0.02921 115 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 -0.00231 0.00000 0.01684 0.00936 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 0.00097 0.00000 -0.00346 -0.00232 122 16 C 1S 0.00174 0.01292 -0.06744 -0.08885 -0.04452 123 2S -0.00363 -0.02432 0.13625 0.18362 0.09032 124 2PX 0.00412 -0.01292 0.08224 -0.01904 -0.01223 125 2PY -0.00113 0.01631 0.14874 -0.12284 -0.06113 126 2PZ -0.00958 -0.00039 -0.09433 -0.01958 0.00105 127 3S -0.00389 -0.03256 0.12087 0.17243 0.10093 128 3PX 0.00272 -0.00415 0.02111 0.01074 -0.00591 129 3PY 0.00055 -0.00231 0.02742 -0.02808 -0.01117 130 3PZ -0.00227 -0.00541 -0.02662 -0.01791 0.00351 131 4XX 0.00085 0.00050 -0.01165 -0.00358 -0.00221 132 4YY -0.00005 0.00106 0.00676 -0.00672 -0.00336 133 4ZZ -0.00072 0.00001 -0.00618 0.00038 0.00093 134 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 135 4XZ -0.00024 -0.00031 0.00653 -0.00769 -0.00379 136 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00078 137 17 C 1S 0.00173 -0.01291 -0.06743 0.08885 0.04453 138 2S -0.00363 0.02430 0.13625 -0.18361 -0.09033 139 2PX 0.00413 0.01292 0.08223 0.01905 0.01224 140 2PY 0.00113 0.01632 -0.14873 -0.12285 -0.06111 141 2PZ -0.00958 0.00039 -0.09435 0.01956 -0.00105 142 3S -0.00388 0.03255 0.12087 -0.17242 -0.10094 143 3PX 0.00273 0.00415 0.02111 -0.01074 0.00591 144 3PY -0.00055 -0.00231 -0.02742 -0.02809 -0.01116 145 3PZ -0.00227 0.00541 -0.02663 0.01791 -0.00351 146 4XX 0.00085 -0.00050 -0.01165 0.00358 0.00221 147 4YY -0.00005 -0.00106 0.00676 0.00672 0.00336 148 4ZZ -0.00072 -0.00001 -0.00618 -0.00038 -0.00093 149 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 150 4XZ -0.00024 0.00031 0.00654 0.00769 0.00379 151 4YZ -0.00009 -0.00037 -0.00738 0.00401 0.00078 152 18 H 1S 0.00563 0.00000 0.11789 0.00000 0.00000 153 2S 0.00069 0.00000 0.03918 0.00000 0.00000 154 19 H 1S 0.00349 -0.01587 0.05608 0.11165 0.04903 155 2S 0.00438 -0.00904 0.01647 0.04738 0.01825 156 20 H 1S 0.00350 0.01587 0.05608 -0.11165 -0.04903 157 2S 0.00438 0.00904 0.01647 -0.04738 -0.01825 158 21 H 1S 0.00636 0.00000 0.11737 0.00000 -0.00001 159 2S 0.00074 0.00000 0.03372 0.00000 0.00000 160 22 O 1S -0.00040 -0.00740 0.06977 0.02371 0.01376 161 2S 0.00086 0.01624 -0.16285 -0.05603 -0.03045 162 2PX -0.01219 -0.01778 -0.10120 0.18313 0.10633 163 2PY 0.00340 0.00707 0.08531 -0.05085 -0.02930 164 2PZ 0.00148 0.00514 0.04050 -0.12334 -0.06134 165 3S 0.00176 0.02375 -0.21439 -0.06880 -0.04990 166 3PX -0.00513 -0.00621 -0.04072 0.08576 0.04684 167 3PY 0.00171 0.00426 0.04646 -0.02029 -0.01401 168 3PZ -0.00045 0.00187 0.01497 -0.06019 -0.02603 169 4XX -0.00036 -0.00108 0.00066 0.00274 0.00226 170 4YY 0.00037 0.00002 0.00964 -0.00355 -0.00124 171 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00290 172 4XY -0.00100 -0.00056 -0.00459 0.00759 0.00412 173 4XZ -0.00018 0.00028 -0.00005 -0.00575 -0.00241 174 4YZ 0.00006 0.00012 -0.00057 -0.00443 -0.00204 175 23 O 1S -0.00040 0.00740 0.06977 -0.02371 -0.01377 176 2S 0.00086 -0.01624 -0.16285 0.05603 0.03047 177 2PX -0.01218 0.01777 -0.10120 -0.18313 -0.10632 178 2PY -0.00340 0.00706 -0.08531 -0.05087 -0.02930 179 2PZ 0.00148 -0.00513 0.04049 0.12334 0.06134 180 3S 0.00176 -0.02375 -0.21439 0.06879 0.04992 181 3PX -0.00513 0.00621 -0.04072 -0.08576 -0.04684 182 3PY -0.00170 0.00426 -0.04646 -0.02030 -0.01401 183 3PZ -0.00045 -0.00186 0.01496 0.06018 0.02603 184 4XX -0.00036 0.00108 0.00066 -0.00274 -0.00226 185 4YY 0.00037 -0.00002 0.00964 0.00355 0.00124 186 4ZZ -0.00016 0.00088 -0.00013 -0.00464 -0.00290 187 4XY 0.00100 -0.00056 0.00459 0.00759 0.00412 188 4XZ -0.00018 -0.00028 -0.00005 0.00575 0.00241 189 4YZ -0.00006 0.00012 0.00057 -0.00443 -0.00204 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05846 -0.01090 0.00235 0.00660 -0.06596 2 2S -0.11866 0.02267 -0.00933 -0.01361 0.13624 3 2PX 0.03662 -0.02237 -0.04198 0.07603 -0.03238 4 2PY -0.13439 0.00830 -0.00188 0.11883 -0.07723 5 2PZ -0.11861 0.05576 0.02877 -0.16566 0.08021 6 3S -0.10308 0.02504 0.00651 -0.02696 0.13748 7 3PX 0.01229 -0.00563 -0.02136 0.02401 -0.01681 8 3PY -0.03056 0.00052 0.00087 0.03598 -0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 15 4YZ 0.00623 -0.00036 -0.00056 -0.00215 -0.01050 16 2 C 1S 0.05845 -0.01090 0.00234 0.00660 0.06596 17 2S -0.11866 0.02268 -0.00931 -0.01362 -0.13624 18 2PX 0.03662 -0.02237 -0.04198 0.07603 0.03237 19 2PY 0.13440 -0.00830 0.00189 -0.11883 -0.07720 20 2PZ -0.11860 0.05576 0.02877 -0.16567 -0.08020 21 3S -0.10307 0.02505 0.00651 -0.02696 -0.13748 22 3PX 0.01229 -0.00563 -0.02136 0.02401 0.01681 23 3PY 0.03056 -0.00052 -0.00086 -0.03599 -0.02318 24 3PZ -0.03833 0.01641 0.00091 -0.05352 -0.04403 25 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 26 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 27 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 28 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 29 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 30 4YZ -0.00623 0.00037 0.00056 0.00215 -0.01050 31 3 C 1S -0.10190 0.01259 0.00928 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX -0.00490 -0.01668 -0.03679 0.02442 -0.01421 34 2PY 0.07417 0.02936 0.01533 -0.20213 0.11461 35 2PZ -0.00522 -0.01583 -0.02812 0.00684 -0.07697 36 3S 0.19023 -0.02822 -0.02650 -0.02166 0.13287 37 3PX -0.00390 -0.01203 -0.01483 0.00524 -0.00405 38 3PY 0.03168 0.01518 0.01010 -0.08185 0.04980 39 3PZ -0.01128 -0.00517 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00657 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ 0.00022 0.00117 0.00056 0.00175 0.00372 45 4YZ 0.00058 0.00018 0.00157 -0.00197 0.00131 46 4 C 1S -0.10190 0.01258 0.00927 0.00853 0.05985 47 2S 0.20613 -0.02571 -0.01813 -0.01988 -0.12489 48 2PX -0.00490 -0.01668 -0.03679 0.02442 0.01423 49 2PY -0.07417 -0.02936 -0.01534 0.20213 0.11459 50 2PZ -0.00523 -0.01584 -0.02813 0.00685 0.07700 51 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 52 3PX -0.00391 -0.01203 -0.01482 0.00524 0.00405 53 3PY -0.03168 -0.01517 -0.01011 0.08185 0.04978 54 3PZ -0.01129 -0.00518 -0.00890 -0.00106 0.04249 55 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 56 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 57 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 58 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 59 4XZ 0.00022 0.00117 0.00056 0.00175 -0.00372 60 4YZ -0.00058 -0.00018 -0.00157 0.00197 0.00131 61 5 H 1S -0.06479 0.03301 0.01754 -0.11823 0.12808 62 2S -0.02650 0.02055 0.01784 -0.07923 0.07733 63 6 H 1S -0.06479 0.03302 0.01755 -0.11824 -0.12806 64 2S -0.02650 0.02056 0.01785 -0.07923 -0.07732 65 7 H 1S 0.11594 0.00614 0.00306 -0.11393 0.12718 66 2S 0.05033 0.00713 0.00333 -0.06907 0.07882 67 8 H 1S 0.11594 0.00614 0.00307 -0.11394 -0.12717 68 2S 0.05033 0.00713 0.00334 -0.06907 -0.07882 69 9 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04567 70 2S -0.08232 0.00016 0.00105 -0.00468 -0.09251 71 2PX -0.08042 -0.00161 -0.02413 -0.06515 -0.09586 72 2PY 0.07815 0.00868 0.00005 -0.09212 -0.03428 73 2PZ 0.07205 -0.04597 -0.05558 0.09589 0.05657 74 3S -0.08200 0.00457 0.00442 -0.01097 -0.12495 75 3PX -0.02709 -0.00453 -0.01236 -0.02439 -0.04120 76 3PY 0.02369 0.00287 0.00031 -0.03840 -0.01621 77 3PZ 0.02413 -0.01339 -0.02143 0.03972 0.02437 78 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00161 79 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 80 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 81 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 82 4XZ -0.00679 0.00193 0.00111 -0.00538 -0.00582 83 4YZ 0.00369 -0.00018 -0.00057 -0.00210 0.00562 84 10 H 1S -0.04273 0.02717 0.03107 -0.06038 -0.06688 85 2S -0.02046 0.02295 0.02213 -0.03980 -0.03629 86 11 H 1S -0.04629 -0.00435 -0.01779 -0.03888 -0.08952 87 2S -0.02120 -0.00131 -0.01086 -0.02752 -0.05309 88 12 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 89 2S -0.08231 0.00016 0.00105 -0.00467 0.09251 90 2PX -0.08041 -0.00160 -0.02412 -0.06515 0.09596 91 2PY -0.07815 -0.00869 -0.00006 0.09212 -0.03429 92 2PZ 0.07204 -0.04597 -0.05558 0.09589 -0.05648 93 3S -0.08200 0.00458 0.00441 -0.01096 0.12495 94 3PX -0.02709 -0.00453 -0.01236 -0.02439 0.04125 95 3PY -0.02369 -0.00287 -0.00031 0.03840 -0.01621 96 3PZ 0.02413 -0.01340 -0.02143 0.03973 -0.02434 97 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00162 98 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 99 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 100 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 101 4XZ -0.00679 0.00193 0.00111 -0.00537 0.00582 102 4YZ -0.00369 0.00018 0.00057 0.00210 0.00562 103 13 H 1S -0.04628 -0.00435 -0.01780 -0.03886 0.08957 104 2S -0.02120 -0.00130 -0.01086 -0.02751 0.05313 105 14 H 1S -0.04273 0.02717 0.03106 -0.06040 0.06685 106 2S -0.02045 0.02294 0.02213 -0.03981 0.03626 107 15 C 1S -0.00169 -0.00800 0.00616 0.00293 0.00000 108 2S 0.00472 0.01626 -0.01169 -0.00568 0.00000 109 2PX -0.01516 -0.20376 0.11764 -0.04153 -0.00001 110 2PY 0.00000 0.00000 -0.00003 -0.00001 0.09020 111 2PZ 0.01694 0.04305 0.34135 0.05982 0.00005 112 3S 0.00453 0.03589 -0.02016 -0.00546 0.00000 113 3PX -0.00585 -0.06428 0.04600 -0.01731 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 0.03621 115 3PZ 0.00686 0.01506 0.14604 0.02872 0.00002 116 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 118 4ZZ 0.00033 0.00858 0.00265 0.00255 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 120 4XZ 0.00154 0.01017 -0.00345 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00103 122 16 C 1S 0.00881 -0.00678 -0.00869 -0.00119 0.00726 123 2S -0.01985 0.01227 0.01790 0.00210 -0.01255 124 2PX 0.02565 0.05775 0.10462 0.03583 -0.06159 125 2PY -0.04658 -0.21741 0.01419 -0.03979 0.01432 126 2PZ 0.00648 -0.13485 0.04024 -0.00952 0.05797 127 3S -0.00692 0.03719 0.02142 0.00965 -0.02716 128 3PX 0.00770 0.01421 0.04871 0.01172 -0.01897 129 3PY -0.01443 -0.06584 0.00112 -0.01151 0.00622 130 3PZ 0.00647 -0.04205 0.02314 -0.00170 0.00902 131 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 132 4YY -0.00083 0.00060 0.00177 -0.00001 -0.00143 133 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 134 4XY 0.00099 0.00713 0.00139 0.00408 0.00666 135 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 136 4YZ -0.00077 -0.00165 0.00161 0.00003 -0.00633 137 17 C 1S 0.00881 -0.00678 -0.00869 -0.00119 -0.00727 138 2S -0.01986 0.01227 0.01790 0.00210 0.01258 139 2PX 0.02565 0.05775 0.10462 0.03583 0.06158 140 2PY 0.04658 0.21743 -0.01420 0.03979 0.01433 141 2PZ 0.00648 -0.13482 0.04025 -0.00951 -0.05798 142 3S -0.00693 0.03720 0.02142 0.00965 0.02719 143 3PX 0.00770 0.01421 0.04871 0.01171 0.01897 144 3PY 0.01443 0.06585 -0.00112 0.01151 0.00623 145 3PZ 0.00647 -0.04205 0.02314 -0.00170 -0.00902 146 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00207 147 4YY -0.00083 0.00059 0.00177 -0.00001 0.00143 148 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 149 4XY -0.00099 -0.00714 -0.00139 -0.00409 0.00666 150 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 151 4YZ 0.00077 0.00165 -0.00161 -0.00003 -0.00633 152 18 H 1S 0.00990 0.05254 0.14691 0.03194 0.00003 153 2S 0.00325 0.03539 0.09047 0.01695 0.00002 154 19 H 1S 0.00734 0.12868 0.00789 0.01869 -0.05128 155 2S 0.00510 0.08380 0.00862 0.00894 -0.04019 156 20 H 1S 0.00733 0.12868 0.00788 0.01868 0.05128 157 2S 0.00510 0.08380 0.00861 0.00894 0.04019 158 21 H 1S 0.00258 0.07564 -0.15172 -0.00259 -0.00001 159 2S 0.00192 0.05463 -0.09214 0.00221 0.00000 160 22 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 161 2S 0.01760 0.07135 0.02255 0.03027 0.01042 162 2PX -0.00051 -0.02472 0.07651 0.00501 0.09818 163 2PY -0.02708 -0.20563 -0.02753 -0.06724 -0.01475 164 2PZ 0.01271 -0.03922 0.21117 0.02037 -0.04798 165 3S 0.01961 0.10269 0.05788 0.05108 0.02822 166 3PX -0.00318 -0.02180 0.04776 -0.00032 0.05228 167 3PY -0.01600 -0.12146 -0.01153 -0.03847 -0.00481 168 3PZ 0.00771 -0.01900 0.11917 0.01123 -0.02383 169 4XX 0.00185 0.00787 0.00095 0.00238 -0.00099 170 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 171 4ZZ 0.00042 0.00773 -0.00410 0.00093 -0.00028 172 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 173 4XZ -0.00006 -0.00312 -0.00350 -0.00141 -0.00056 174 4YZ 0.00200 0.00441 0.01510 0.00349 -0.00187 175 23 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 176 2S 0.01760 0.07135 0.02256 0.03028 -0.01043 177 2PX -0.00052 -0.02472 0.07653 0.00501 -0.09815 178 2PY 0.02708 0.20563 0.02750 0.06723 -0.01473 179 2PZ 0.01271 -0.03920 0.21117 0.02037 0.04800 180 3S 0.01961 0.10268 0.05789 0.05108 -0.02823 181 3PX -0.00319 -0.02180 0.04777 -0.00032 -0.05226 182 3PY 0.01600 0.12146 0.01152 0.03847 -0.00480 183 3PZ 0.00771 -0.01899 0.11916 0.01124 0.02385 184 4XX 0.00184 0.00787 0.00095 0.00238 0.00100 185 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 186 4ZZ 0.00041 0.00773 -0.00411 0.00093 0.00028 187 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 188 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00055 189 4YZ -0.00200 -0.00442 -0.01510 -0.00349 -0.00187 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S 0.00261 0.02760 -0.00239 -0.00474 -0.00869 2 2S -0.00827 -0.05881 0.00483 0.00976 0.02299 3 2PX 0.02550 0.02544 0.03926 0.00432 0.08809 4 2PY -0.06130 0.03360 -0.00964 -0.19370 0.01383 5 2PZ -0.00832 -0.04837 0.01797 -0.17666 -0.17990 6 3S -0.00196 -0.06823 0.00678 0.01263 0.02900 7 3PX 0.01168 0.00266 0.02087 -0.00358 0.02638 8 3PY -0.01741 0.01950 -0.00209 -0.07022 0.03522 9 3PZ -0.00440 -0.01267 0.00707 -0.06670 -0.03025 10 4XX 0.00169 0.00125 0.00048 -0.00201 -0.00013 11 4YY -0.00108 0.00304 0.00031 -0.00312 -0.00826 12 4ZZ -0.00046 -0.00162 -0.00092 0.00348 0.00319 13 4XY 0.00028 -0.00283 0.00067 -0.00043 -0.00635 14 4XZ -0.00142 0.00227 -0.00273 0.00258 -0.00098 15 4YZ 0.00131 0.00534 0.00071 0.00129 0.01036 16 2 C 1S 0.00266 -0.02760 -0.00240 -0.00474 0.00868 17 2S -0.00839 0.05879 0.00485 0.00976 -0.02298 18 2PX 0.02556 -0.02535 0.03925 0.00435 -0.08806 19 2PY 0.06123 0.03376 0.00965 0.19370 0.01384 20 2PZ -0.00841 0.04834 0.01800 -0.17670 0.17984 21 3S -0.00210 0.06823 0.00681 0.01262 -0.02899 22 3PX 0.01168 -0.00262 0.02087 -0.00357 -0.02637 23 3PY 0.01736 0.01955 0.00209 0.07022 0.03522 24 3PZ -0.00442 0.01265 0.00708 -0.06670 0.03023 25 4XX 0.00169 -0.00125 0.00048 -0.00201 0.00013 26 4YY -0.00107 -0.00304 0.00031 -0.00312 0.00826 27 4ZZ -0.00047 0.00162 -0.00092 0.00348 -0.00319 28 4XY -0.00028 -0.00283 -0.00068 0.00043 -0.00635 29 4XZ -0.00142 -0.00227 -0.00274 0.00258 0.00098 30 4YZ -0.00132 0.00533 -0.00071 -0.00130 0.01036 31 3 C 1S 0.00336 0.02705 -0.00008 0.00108 0.02666 32 2S -0.00569 -0.05464 0.00164 -0.00167 -0.06291 33 2PX 0.02761 -0.02375 0.05385 -0.14842 -0.07354 34 2PY 0.02376 -0.03896 0.01060 -0.03118 0.26786 35 2PZ 0.07847 0.01332 0.02384 0.23029 -0.06600 36 3S -0.01466 -0.07824 -0.00699 -0.01372 -0.08741 37 3PX 0.01390 -0.00669 0.02309 -0.05358 -0.02931 38 3PY 0.01521 -0.00838 0.01335 -0.00548 0.07495 39 3PZ 0.03218 -0.00697 0.01204 0.07458 -0.03258 40 4XX 0.00549 0.00124 0.00108 -0.00397 -0.00213 41 4YY -0.00119 -0.00413 -0.00074 -0.00235 0.01220 42 4ZZ -0.00334 0.00632 -0.00121 0.00492 -0.00201 43 4XY -0.00146 0.00120 -0.00204 0.00381 0.00061 44 4XZ 0.00088 0.00060 0.00109 0.00210 0.00072 45 4YZ -0.00202 0.00008 -0.00107 -0.00380 0.00285 46 4 C 1S 0.00341 -0.02704 -0.00009 0.00108 -0.02666 47 2S -0.00579 0.05462 0.00166 -0.00168 0.06290 48 2PX 0.02751 0.02383 0.05384 -0.14845 0.07350 49 2PY -0.02369 -0.03902 -0.01060 0.03113 0.26786 50 2PZ 0.07849 -0.01310 0.02384 0.23026 0.06608 51 3S -0.01482 0.07820 -0.00696 -0.01374 0.08740 52 3PX 0.01387 0.00673 0.02309 -0.05359 0.02930 53 3PY -0.01521 -0.00842 -0.01335 0.00546 0.07494 54 3PZ 0.03215 0.00706 0.01204 0.07457 0.03260 55 4XX 0.00549 -0.00123 0.00108 -0.00397 0.00213 56 4YY -0.00120 0.00413 -0.00074 -0.00235 -0.01220 57 4ZZ -0.00333 -0.00633 -0.00121 0.00492 0.00201 58 4XY 0.00146 0.00121 0.00204 -0.00381 0.00061 59 4XZ 0.00089 -0.00059 0.00109 0.00210 -0.00072 60 4YZ 0.00202 0.00009 0.00107 0.00380 0.00285 61 5 H 1S 0.00463 -0.06595 0.00440 -0.02098 -0.10618 62 2S 0.00671 -0.04508 0.00460 -0.02017 -0.10362 63 6 H 1S 0.00449 0.06595 0.00442 -0.02101 0.10615 64 2S 0.00662 0.04510 0.00462 -0.02020 0.10359 65 7 H 1S 0.00531 -0.04743 0.00170 -0.01724 0.14877 66 2S 0.00401 -0.03228 -0.00269 -0.01649 0.15129 67 8 H 1S 0.00522 0.04744 0.00171 -0.01722 -0.14877 68 2S 0.00395 0.03229 -0.00269 -0.01647 -0.15130 69 9 C 1S -0.00078 -0.00722 0.00408 0.00367 0.00875 70 2S 0.00133 0.01265 -0.00954 -0.00881 -0.01490 71 2PX 0.20972 0.00682 0.09192 0.11208 0.02584 72 2PY -0.00033 0.00189 0.02192 -0.13297 0.01533 73 2PZ 0.13925 -0.05248 0.10835 -0.16390 -0.14481 74 3S 0.00478 0.02627 -0.00948 -0.02053 -0.06318 75 3PX 0.09159 -0.00704 0.03531 0.04793 0.00821 76 3PY 0.00057 -0.00938 0.00668 -0.06657 0.03970 77 3PZ 0.06149 -0.01877 0.05195 -0.07195 -0.06740 78 4XX 0.00866 -0.00045 0.00514 -0.00223 -0.00290 79 4YY 0.00004 -0.00202 -0.00104 0.00154 0.00510 80 4ZZ -0.00720 0.00098 -0.00403 0.00299 -0.00019 81 4XY 0.00157 0.00106 0.00049 0.00198 -0.00143 82 4XZ 0.00239 0.00245 0.00065 0.00408 0.00623 83 4YZ 0.00202 -0.00436 0.00163 -0.00189 -0.00696 84 10 H 1S -0.09808 0.04048 -0.06513 0.05050 0.07716 85 2S -0.07767 0.03782 -0.04255 0.04870 0.06556 86 11 H 1S 0.13168 0.00355 0.06573 0.00963 -0.01168 87 2S 0.09848 0.00546 0.05391 0.01198 -0.00671 88 12 C 1S -0.00079 0.00722 0.00408 0.00367 -0.00875 89 2S 0.00132 -0.01264 -0.00954 -0.00881 0.01489 90 2PX 0.20968 -0.00623 0.09191 0.11207 -0.02583 91 2PY 0.00039 0.00189 -0.02189 0.13296 0.01530 92 2PZ 0.13914 0.05288 0.10839 -0.16394 0.14472 93 3S 0.00480 -0.02626 -0.00949 -0.02054 0.06316 94 3PX 0.09154 0.00730 0.03531 0.04793 -0.00821 95 3PY -0.00052 -0.00938 -0.00666 0.06656 0.03969 96 3PZ 0.06145 0.01896 0.05196 -0.07196 0.06736 97 4XX 0.00866 0.00048 0.00514 -0.00223 0.00291 98 4YY 0.00004 0.00202 -0.00104 0.00154 -0.00511 99 4ZZ -0.00720 -0.00100 -0.00403 0.00299 0.00020 100 4XY -0.00157 0.00105 -0.00049 -0.00198 -0.00143 101 4XZ 0.00240 -0.00244 0.00065 0.00408 -0.00623 102 4YZ -0.00201 -0.00437 -0.00163 0.00189 -0.00696 103 13 H 1S 0.13165 -0.00317 0.06573 0.00961 0.01169 104 2S 0.09847 -0.00518 0.05391 0.01196 0.00673 105 14 H 1S -0.09798 -0.04075 -0.06515 0.05053 -0.07711 106 2S -0.07757 -0.03804 -0.04257 0.04872 -0.06551 107 15 C 1S -0.01424 -0.00002 0.02213 0.00482 0.00000 108 2S 0.02957 0.00004 -0.04355 -0.01006 0.00000 109 2PX -0.14655 -0.00021 0.26765 0.01857 0.00000 110 2PY -0.00031 0.19256 -0.00001 0.00001 -0.03018 111 2PZ 0.16279 0.00026 -0.02319 -0.04745 0.00000 112 3S 0.03605 0.00005 -0.06235 -0.01052 0.00000 113 3PX -0.05679 -0.00008 0.09988 0.00634 0.00000 114 3PY -0.00014 0.08481 0.00000 0.00000 -0.00597 115 3PZ 0.06678 0.00011 -0.00882 -0.01646 0.00000 116 4XX 0.00216 0.00000 -0.01172 -0.00167 0.00000 117 4YY -0.01759 -0.00003 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY -0.00001 0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00031 0.00000 -0.00579 0.00232 0.00000 121 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 122 16 C 1S -0.01981 0.03904 0.00119 0.00037 -0.01173 123 2S 0.04500 -0.07666 -0.00592 -0.00409 0.01812 124 2PX -0.06102 -0.11944 0.07449 0.03508 -0.00408 125 2PY -0.00040 0.06445 0.00054 0.01627 -0.00908 126 2PZ 0.05011 0.19276 -0.20309 -0.02439 -0.02227 127 3S 0.05340 -0.13095 -0.00422 0.00471 0.08513 128 3PX -0.02728 -0.03244 0.01625 0.01110 -0.00799 129 3PY -0.00925 -0.00144 0.00219 0.00684 0.02886 130 3PZ 0.01703 0.05475 -0.07788 -0.00589 -0.00030 131 4XX -0.00565 0.00749 -0.00365 -0.00229 0.00063 132 4YY 0.00143 -0.00156 0.00209 0.00056 -0.00204 133 4ZZ -0.00053 -0.00159 0.00341 0.00105 -0.00098 134 4XY 0.00288 0.01268 -0.00595 0.00017 0.00031 135 4XZ -0.00215 -0.00508 0.00267 0.00240 -0.00031 136 4YZ -0.00244 -0.02117 0.00408 0.00022 0.00355 137 17 C 1S -0.01969 -0.03910 0.00120 0.00036 0.01173 138 2S 0.04478 0.07679 -0.00593 -0.00408 -0.01813 139 2PX -0.06140 0.11923 0.07447 0.03508 0.00408 140 2PY 0.00020 0.06447 -0.00052 -0.01627 -0.00907 141 2PZ 0.05070 -0.19262 -0.20309 -0.02441 0.02228 142 3S 0.05302 0.13110 -0.00423 0.00474 -0.08514 143 3PX -0.02739 0.03236 0.01624 0.01109 0.00798 144 3PY 0.00924 -0.00141 -0.00218 -0.00685 0.02886 145 3PZ 0.01720 -0.05471 -0.07788 -0.00589 0.00030 146 4XX -0.00563 -0.00751 -0.00365 -0.00229 -0.00063 147 4YY 0.00143 0.00156 0.00209 0.00056 0.00203 148 4ZZ -0.00053 0.00159 0.00341 0.00105 0.00098 149 4XY -0.00292 0.01267 0.00595 -0.00017 0.00031 150 4XZ -0.00217 0.00508 0.00267 0.00240 0.00030 151 4YZ 0.00251 -0.02116 -0.00408 -0.00022 0.00355 152 18 H 1S 0.12955 0.00020 -0.08181 -0.03915 0.00000 153 2S 0.09072 0.00014 -0.05728 -0.03256 0.00000 154 19 H 1S -0.01737 -0.17743 0.09700 0.00888 0.02031 155 2S -0.02806 -0.13975 0.07204 0.00582 0.01265 156 20 H 1S -0.01790 0.17738 0.09699 0.00890 -0.02031 157 2S -0.02847 0.13966 0.07204 0.00584 -0.01264 158 21 H 1S 0.03426 0.00004 -0.14782 0.00072 0.00000 159 2S 0.02398 0.00003 -0.10848 0.00332 0.00000 160 22 O 1S 0.01030 -0.01715 -0.01852 -0.00592 0.00589 161 2S -0.02385 0.03777 0.04255 0.01226 -0.00926 162 2PX 0.12885 0.22490 -0.19749 -0.04914 -0.02978 163 2PY -0.05483 -0.03591 0.03812 -0.01563 0.03586 164 2PZ -0.02735 -0.06195 0.09755 0.02821 -0.03722 165 3S -0.04585 0.08329 0.07701 0.02611 -0.03739 166 3PX 0.06837 0.11880 -0.10831 -0.02768 -0.02347 167 3PY -0.02776 -0.01197 0.01583 -0.01339 0.01958 168 3PZ -0.00899 -0.02663 0.05158 0.01716 -0.02471 169 4XX 0.00431 -0.00123 -0.00751 -0.00016 0.00020 170 4YY -0.00403 -0.00197 0.00336 -0.00144 0.00256 171 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 0.00230 172 4XY 0.00538 0.00937 -0.00787 -0.00224 -0.00096 173 4XZ -0.00455 -0.00008 0.00245 0.00178 -0.00047 174 4YZ 0.00088 -0.00241 0.00407 0.00080 -0.00167 175 23 O 1S 0.01025 0.01718 -0.01853 -0.00591 -0.00589 176 2S -0.02373 -0.03784 0.04255 0.01226 0.00925 177 2PX 0.12954 -0.22451 -0.19748 -0.04916 0.02979 178 2PY 0.05494 -0.03575 -0.03813 0.01562 0.03584 179 2PZ -0.02756 0.06187 0.09754 0.02820 0.03721 180 3S -0.04561 -0.08342 0.07701 0.02609 0.03738 181 3PX 0.06873 -0.11860 -0.10830 -0.02770 0.02348 182 3PY 0.02780 -0.01189 -0.01583 0.01338 0.01957 183 3PZ -0.00908 0.02660 0.05157 0.01716 0.02471 184 4XX 0.00430 0.00124 -0.00751 -0.00015 -0.00020 185 4YY -0.00404 0.00196 0.00336 -0.00144 -0.00256 186 4ZZ 0.00297 0.00340 -0.00022 -0.00108 -0.00230 187 4XY -0.00541 0.00935 0.00787 0.00225 -0.00096 188 4XZ -0.00456 0.00007 0.00245 0.00178 0.00047 189 4YZ -0.00087 -0.00241 -0.00407 -0.00080 -0.00167 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 1 1 C 1S 0.01886 0.00413 0.00775 -0.00531 -0.00793 2 2S -0.04385 -0.00811 -0.00949 0.01312 0.01959 3 2PX -0.07042 0.00821 0.01644 -0.01405 0.12817 4 2PY -0.18932 -0.11938 -0.00624 -0.00272 -0.08252 5 2PZ 0.12418 0.03038 0.05109 -0.00119 0.01029 6 3S -0.06862 -0.01611 -0.08489 0.02831 0.00543 7 3PX -0.02686 0.01341 0.00883 0.00311 0.07369 8 3PY -0.05033 -0.03668 -0.02489 -0.00254 -0.02835 9 3PZ 0.04607 0.01361 0.05041 -0.00499 0.01503 10 4XX 0.00332 0.00156 0.00136 -0.00070 0.00004 11 4YY -0.00574 -0.00241 0.00511 -0.00114 -0.00060 12 4ZZ 0.00860 0.00451 -0.00298 0.00221 -0.00022 13 4XY 0.00132 0.00129 -0.00157 0.00125 0.00261 14 4XZ -0.00520 -0.00401 -0.00151 0.00003 -0.00542 15 4YZ -0.00236 -0.00049 -0.00159 -0.00081 0.00108 16 2 C 1S 0.01886 0.00414 -0.00775 0.00531 -0.00793 17 2S -0.04386 -0.00811 0.00949 -0.01311 0.01959 18 2PX -0.07044 0.00822 -0.01644 0.01406 0.12818 19 2PY 0.18932 0.11938 -0.00620 -0.00274 0.08251 20 2PZ 0.12424 0.03038 -0.05111 0.00120 0.01025 21 3S -0.06861 -0.01613 0.08490 -0.02831 0.00542 22 3PX -0.02686 0.01342 -0.00883 -0.00310 0.07368 23 3PY 0.05034 0.03669 -0.02488 -0.00255 0.02835 24 3PZ 0.04608 0.01361 -0.05042 0.00500 0.01502 25 4XX 0.00332 0.00156 -0.00136 0.00070 0.00004 26 4YY -0.00574 -0.00241 -0.00511 0.00114 -0.00060 27 4ZZ 0.00860 0.00451 0.00298 -0.00221 -0.00022 28 4XY -0.00132 -0.00129 -0.00157 0.00125 -0.00261 29 4XZ -0.00520 -0.00401 0.00151 -0.00003 -0.00541 30 4YZ 0.00237 0.00049 -0.00159 -0.00081 -0.00109 31 3 C 1S -0.00040 -0.00306 -0.00569 0.00693 -0.00639 32 2S 0.00151 0.00761 0.01715 -0.01697 0.01794 33 2PX 0.01287 0.01471 -0.06017 0.02592 0.10671 34 2PY -0.02938 -0.03149 -0.12612 0.03708 -0.02178 35 2PZ -0.03668 0.02876 -0.04278 0.03901 0.07081 36 3S 0.00557 0.00986 -0.02465 -0.02034 0.00487 37 3PX -0.01383 0.00446 -0.05211 0.01221 0.05844 38 3PY -0.01080 0.00059 -0.01706 0.00498 -0.00419 39 3PZ 0.01706 0.01245 -0.03424 0.03624 0.05150 40 4XX 0.00089 -0.00260 -0.00103 0.00418 -0.00645 41 4YY -0.00270 -0.00227 -0.00597 0.00112 -0.00453 42 4ZZ 0.00052 0.00268 0.00612 -0.00420 0.00654 43 4XY -0.00422 -0.00450 0.00171 -0.00076 -0.00246 44 4XZ -0.00120 0.00003 -0.00078 0.00185 -0.00081 45 4YZ 0.01047 0.00385 0.00075 -0.00121 -0.00122 46 4 C 1S -0.00040 -0.00306 0.00570 -0.00694 -0.00639 47 2S 0.00152 0.00762 -0.01715 0.01698 0.01794 48 2PX 0.01289 0.01470 0.06015 -0.02590 0.10673 49 2PY 0.02942 0.03151 -0.12610 0.03707 0.02176 50 2PZ -0.03665 0.02875 0.04280 -0.03902 0.07080 51 3S 0.00562 0.00986 0.02464 0.02036 0.00484 52 3PX -0.01382 0.00445 0.05210 -0.01220 0.05845 53 3PY 0.01082 -0.00059 -0.01706 0.00498 0.00417 54 3PZ 0.01707 0.01245 0.03426 -0.03624 0.05150 55 4XX 0.00089 -0.00260 0.00103 -0.00418 -0.00645 56 4YY -0.00270 -0.00228 0.00597 -0.00112 -0.00453 57 4ZZ 0.00052 0.00268 -0.00612 0.00420 0.00654 58 4XY 0.00422 0.00450 0.00171 -0.00075 0.00246 59 4XZ -0.00120 0.00003 0.00079 -0.00185 -0.00081 60 4YZ -0.01047 -0.00385 0.00075 -0.00121 0.00122 61 5 H 1S 0.12057 0.04951 0.01526 0.01175 0.01045 62 2S 0.11930 0.04875 0.00095 0.00445 0.01306 63 6 H 1S 0.12060 0.04951 -0.01526 -0.01176 0.01042 64 2S 0.11933 0.04875 -0.00095 -0.00445 0.01303 65 7 H 1S -0.02108 -0.01891 -0.07141 0.01553 -0.02343 66 2S -0.02025 -0.02647 -0.07459 0.03198 -0.02578 67 8 H 1S -0.02110 -0.01892 0.07140 -0.01552 -0.02343 68 2S -0.02027 -0.02649 0.07457 -0.03197 -0.02578 69 9 C 1S -0.01875 -0.01128 -0.00689 0.00206 -0.00178 70 2S 0.04059 0.02636 0.00955 -0.00664 0.00152 71 2PX -0.08384 -0.07651 -0.16732 0.14291 -0.08431 72 2PY -0.19846 -0.13945 -0.00466 -0.00124 0.06106 73 2PZ 0.12410 0.02476 -0.11382 0.10275 -0.05864 74 3S 0.07967 0.03238 0.06563 -0.00140 0.01409 75 3PX -0.05123 -0.03445 -0.08257 0.05870 -0.04111 76 3PY -0.08015 -0.06423 -0.02462 0.00647 0.03076 77 3PZ 0.05447 0.01566 -0.03583 0.05105 -0.02360 78 4XX -0.00295 -0.00628 -0.00587 0.00631 -0.00833 79 4YY 0.00641 0.00441 -0.00262 0.00034 -0.00195 80 4ZZ -0.00881 -0.00108 0.00715 -0.00654 0.00993 81 4XY 0.00006 -0.00016 -0.00960 0.00887 -0.00010 82 4XZ -0.00390 -0.00251 -0.00325 0.00188 -0.00152 83 4YZ 0.00092 -0.00023 -0.00929 0.00753 -0.00009 84 10 H 1S -0.09372 -0.02345 0.10137 -0.08847 0.06537 85 2S -0.09643 -0.01926 0.09997 -0.08321 0.06320 86 11 H 1S -0.05305 -0.06151 -0.11859 0.10636 -0.05198 87 2S -0.04643 -0.06012 -0.11148 0.10348 -0.05396 88 12 C 1S -0.01875 -0.01128 0.00689 -0.00206 -0.00178 89 2S 0.04059 0.02636 -0.00956 0.00664 0.00151 90 2PX -0.08385 -0.07655 0.16733 -0.14292 -0.08430 91 2PY 0.19846 0.13944 -0.00468 -0.00121 -0.06108 92 2PZ 0.12414 0.02475 0.11383 -0.10276 -0.05862 93 3S 0.07966 0.03240 -0.06563 0.00140 0.01409 94 3PX -0.05122 -0.03447 0.08258 -0.05870 -0.04111 95 3PY 0.08015 0.06423 -0.02463 0.00648 -0.03077 96 3PZ 0.05447 0.01566 0.03584 -0.05105 -0.02358 97 4XX -0.00294 -0.00628 0.00588 -0.00631 -0.00833 98 4YY 0.00641 0.00440 0.00261 -0.00033 -0.00195 99 4ZZ -0.00881 -0.00108 -0.00715 0.00654 0.00992 100 4XY -0.00007 0.00016 -0.00960 0.00887 0.00010 101 4XZ -0.00390 -0.00251 0.00326 -0.00188 -0.00152 102 4YZ -0.00093 0.00023 -0.00929 0.00753 0.00009 103 13 H 1S -0.05301 -0.06151 0.11861 -0.10639 -0.05198 104 2S -0.04639 -0.06012 0.11150 -0.10351 -0.05395 105 14 H 1S -0.09377 -0.02346 -0.10135 0.08845 0.06536 106 2S -0.09648 -0.01927 -0.09994 0.08319 0.06319 107 15 C 1S 0.01611 -0.02995 0.00000 0.00000 0.02288 108 2S -0.04093 0.07406 0.00001 -0.00001 -0.05582 109 2PX -0.07060 0.12801 0.00001 -0.00001 -0.03509 110 2PY 0.00000 -0.00001 -0.07712 -0.13501 0.00000 111 2PZ -0.05923 0.10335 -0.00001 0.00002 0.20385 112 3S -0.04024 0.07740 0.00001 -0.00001 -0.07808 113 3PX -0.02305 0.05228 0.00001 0.00000 -0.03715 114 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 115 3PZ -0.02010 0.02758 0.00000 0.00001 0.05910 116 4XX -0.00215 0.00364 0.00000 0.00000 -0.01381 117 4YY 0.00707 -0.01381 0.00000 0.00000 0.00258 118 4ZZ -0.00453 0.00872 0.00000 0.00000 0.01489 119 4XY 0.00000 0.00000 -0.00318 -0.01642 0.00000 120 4XZ 0.00715 -0.01400 0.00000 0.00000 -0.01269 121 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 122 16 C 1S -0.00535 0.01142 -0.01223 -0.01540 -0.00448 123 2S 0.01188 -0.02437 0.02567 0.03480 0.01598 124 2PX 0.06321 -0.11947 -0.09584 -0.08546 -0.14539 125 2PY 0.11730 -0.23046 -0.00452 0.02355 0.18100 126 2PZ 0.02585 -0.04968 -0.04151 0.07333 -0.07954 127 3S 0.02483 -0.04559 0.05275 0.07154 0.00433 128 3PX 0.03415 -0.05475 -0.06073 -0.00089 -0.08095 129 3PY 0.02756 -0.05934 0.01998 0.06543 0.05891 130 3PZ 0.00510 -0.02494 -0.02720 0.00321 -0.06470 131 4XX -0.00330 0.00954 0.00703 0.01075 0.00084 132 4YY 0.00438 -0.00880 -0.00348 -0.01020 0.00549 133 4ZZ -0.00385 0.00627 -0.00549 -0.00160 -0.01067 134 4XY 0.00344 -0.00532 0.00403 -0.00057 0.00014 135 4XZ 0.00492 -0.00892 -0.00345 -0.00606 0.00358 136 4YZ -0.00192 0.00362 0.00541 -0.00106 -0.00793 137 17 C 1S -0.00535 0.01143 0.01224 0.01539 -0.00448 138 2S 0.01188 -0.02438 -0.02568 -0.03479 0.01598 139 2PX 0.06323 -0.11949 0.09584 0.08543 -0.14539 140 2PY -0.11730 0.23046 -0.00447 0.02350 -0.18100 141 2PZ 0.02584 -0.04966 0.04151 -0.07336 -0.07952 142 3S 0.02482 -0.04560 -0.05276 -0.07153 0.00435 143 3PX 0.03416 -0.05476 0.06073 0.00087 -0.08093 144 3PY -0.02755 0.05934 0.02000 0.06542 -0.05892 145 3PZ 0.00509 -0.02494 0.02720 -0.00323 -0.06469 146 4XX -0.00330 0.00954 -0.00703 -0.01075 0.00084 147 4YY 0.00438 -0.00880 0.00348 0.01020 0.00548 148 4ZZ -0.00385 0.00627 0.00549 0.00160 -0.01066 149 4XY -0.00344 0.00532 0.00403 -0.00058 -0.00014 150 4XZ 0.00492 -0.00892 0.00345 0.00606 0.00358 151 4YZ 0.00192 -0.00362 0.00541 -0.00105 0.00793 152 18 H 1S -0.04900 0.09036 0.00000 0.00001 0.12354 153 2S -0.03185 0.07219 0.00000 0.00002 0.13817 154 19 H 1S -0.04805 0.08530 0.01208 -0.03997 -0.06525 155 2S -0.05594 0.08498 0.00479 -0.03843 -0.07197 156 20 H 1S -0.04804 0.08530 -0.01206 0.03995 -0.06526 157 2S -0.05594 0.08497 -0.00477 0.03841 -0.07198 158 21 H 1S 0.03782 -0.06858 0.00000 -0.00001 -0.09776 159 2S 0.04373 -0.07979 0.00000 -0.00001 -0.09746 160 22 O 1S -0.02073 0.03799 0.01957 0.03006 -0.01776 161 2S 0.04033 -0.07512 -0.03670 -0.06082 0.03511 162 2PX -0.05049 0.09538 -0.08879 0.02276 -0.07143 163 2PY -0.10219 0.19216 0.14285 0.33775 -0.12045 164 2PZ 0.04934 -0.11008 -0.22321 -0.13251 -0.10199 165 3S 0.10028 -0.17951 -0.09449 -0.10694 0.08851 166 3PX -0.03132 0.06237 -0.06561 0.01544 -0.05534 167 3PY -0.06381 0.12124 0.09054 0.22439 -0.07445 168 3PZ 0.02975 -0.06853 -0.14873 -0.09402 -0.06640 169 4XX 0.00132 -0.00310 -0.00290 -0.00206 -0.00656 170 4YY -0.00801 0.01402 0.00757 0.01586 -0.00858 171 4ZZ -0.00360 0.00685 0.00645 0.00015 0.00655 172 4XY -0.00077 0.00114 -0.00274 0.00341 0.00057 173 4XZ 0.00198 -0.00374 -0.00015 -0.00069 -0.00437 174 4YZ 0.00086 -0.00260 -0.01084 -0.01030 -0.00481 175 23 O 1S -0.02073 0.03799 -0.01956 -0.03007 -0.01776 176 2S 0.04033 -0.07512 0.03668 0.06083 0.03509 177 2PX -0.05049 0.09536 0.08882 -0.02278 -0.07137 178 2PY 0.10219 -0.19214 0.14278 0.33777 0.12035 179 2PZ 0.04937 -0.11014 0.22321 0.13254 -0.10194 180 3S 0.10028 -0.17951 0.09446 0.10697 0.08849 181 3PX -0.03131 0.06236 0.06563 -0.01546 -0.05530 182 3PY 0.06381 -0.12123 0.09049 0.22440 0.07439 183 3PZ 0.02978 -0.06857 0.14873 0.09404 -0.06636 184 4XX 0.00132 -0.00310 0.00290 0.00206 -0.00656 185 4YY -0.00801 0.01402 -0.00757 -0.01586 -0.00857 186 4ZZ -0.00360 0.00685 -0.00646 -0.00015 0.00655 187 4XY 0.00077 -0.00114 -0.00274 0.00341 -0.00057 188 4XZ 0.00198 -0.00374 0.00015 0.00069 -0.00437 189 4YZ -0.00086 0.00260 -0.01084 -0.01030 0.00481 36 37 38 39 40 O O O O O Eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00562 0.00160 0.00440 -0.00855 0.00570 2 2S -0.01406 -0.01628 -0.01509 0.00723 -0.01367 3 2PX -0.00118 -0.05411 -0.01187 0.26887 -0.18941 4 2PY 0.00336 0.01731 -0.21747 -0.00212 0.02688 5 2PZ -0.05892 0.19800 -0.01171 0.08589 -0.03639 6 3S -0.01899 0.08278 -0.00605 0.06365 0.02570 7 3PX -0.01689 -0.00127 -0.00419 0.17110 -0.12812 8 3PY 0.00368 0.04635 -0.07766 -0.00613 0.05783 9 3PZ -0.01862 0.02451 -0.01530 0.04376 -0.05455 10 4XX 0.00034 0.00214 0.00235 0.00031 -0.00260 11 4YY 0.00066 -0.00100 -0.00965 0.00104 -0.00290 12 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00803 13 4XY -0.00032 0.00446 0.00060 0.00713 0.01347 14 4XZ 0.00394 -0.00629 -0.00529 -0.00253 0.00678 15 4YZ 0.00522 -0.01617 -0.00470 0.00518 0.00061 16 2 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00570 17 2S 0.01407 0.01627 -0.01510 0.00723 0.01367 18 2PX 0.00123 0.05410 -0.01188 0.26888 0.18929 19 2PY 0.00342 0.01740 0.21746 0.00210 0.02685 20 2PZ 0.05892 -0.19800 -0.01164 0.08587 0.03632 21 3S 0.01900 -0.08278 -0.00604 0.06365 -0.02569 22 3PX 0.01692 0.00127 -0.00419 0.17109 0.12802 23 3PY 0.00371 0.04638 0.07764 0.00612 0.05781 24 3PZ 0.01862 -0.02451 -0.01529 0.04375 0.05449 25 4XX -0.00034 -0.00213 0.00235 0.00031 0.00260 26 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 27 4ZZ 0.00205 -0.00376 0.00974 -0.00653 -0.00803 28 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 29 4XZ -0.00394 0.00629 -0.00529 -0.00253 -0.00678 30 4YZ 0.00522 -0.01617 0.00470 -0.00518 0.00061 31 3 C 1S -0.00832 -0.00157 -0.00140 0.01294 0.01335 32 2S 0.02230 -0.00062 0.00835 -0.02453 -0.02677 33 2PX 0.07227 -0.14637 0.06574 0.10773 0.26165 34 2PY -0.02893 0.02818 -0.19003 0.06198 0.08044 35 2PZ -0.07307 0.21877 0.01467 0.07731 0.14972 36 3S 0.00853 0.04621 -0.01566 -0.06978 -0.05651 37 3PX 0.03474 -0.05222 0.02140 0.06686 0.21433 38 3PY -0.00701 -0.02673 -0.05530 0.06265 0.03314 39 3PZ -0.03582 0.08816 0.01112 0.04909 0.11546 40 4XX -0.00404 -0.00652 0.00654 -0.00236 -0.00661 41 4YY -0.00127 0.00334 -0.02105 0.00185 0.00182 42 4ZZ 0.00332 0.00153 0.01063 0.00494 0.00610 43 4XY -0.00194 0.00373 0.00367 -0.00536 -0.00226 44 4XZ -0.00270 0.00275 -0.00449 0.01141 0.00600 45 4YZ 0.00261 -0.00791 0.00111 -0.00085 -0.00136 46 4 C 1S 0.00832 0.00158 -0.00141 0.01294 -0.01335 47 2S -0.02230 0.00062 0.00836 -0.02454 0.02678 48 2PX -0.07224 0.14642 0.06570 0.10773 -0.26160 49 2PY -0.02889 0.02826 0.19003 -0.06199 0.08045 50 2PZ 0.07309 -0.21876 0.01475 0.07732 -0.14973 51 3S -0.00854 -0.04623 -0.01564 -0.06980 0.05647 52 3PX -0.03472 0.05224 0.02138 0.06685 -0.21431 53 3PY -0.00700 -0.02671 0.05530 -0.06266 0.03312 54 3PZ 0.03583 -0.08815 0.01113 0.04910 -0.11544 55 4XX 0.00403 0.00652 0.00653 -0.00236 0.00661 56 4YY 0.00126 -0.00334 -0.02105 0.00185 -0.00182 57 4ZZ -0.00331 -0.00152 0.01063 0.00495 -0.00610 58 4XY -0.00195 0.00372 -0.00367 0.00536 -0.00226 59 4XZ 0.00270 -0.00275 -0.00449 0.01141 -0.00600 60 4YZ 0.00261 -0.00791 -0.00111 0.00085 -0.00136 61 5 H 1S -0.04512 0.12967 0.07675 -0.02526 0.02834 62 2S -0.04293 0.16008 0.08729 -0.02213 0.04490 63 6 H 1S 0.04513 -0.12964 0.07679 -0.02527 -0.02834 64 2S 0.04294 -0.16004 0.08734 -0.02213 -0.04489 65 7 H 1S -0.01497 0.02973 -0.15643 0.02271 0.02019 66 2S -0.01827 0.04242 -0.17273 0.02418 0.04836 67 8 H 1S 0.01494 -0.02979 -0.15642 0.02271 -0.02018 68 2S 0.01823 -0.04249 -0.17272 0.02418 -0.04836 69 9 C 1S -0.00464 0.00715 0.00600 0.00321 0.00759 70 2S 0.00899 -0.01883 -0.01693 -0.00825 -0.01060 71 2PX -0.15286 0.11107 -0.03083 -0.01511 -0.06444 72 2PY 0.00855 -0.01619 0.26997 -0.06317 0.01230 73 2PZ -0.00350 -0.21044 0.02785 -0.04124 -0.04986 74 3S 0.02717 -0.04955 -0.00457 -0.01194 -0.08239 75 3PX -0.08214 0.06689 -0.02646 -0.01009 -0.03325 76 3PY -0.00285 -0.00697 0.13436 -0.04400 0.02245 77 3PZ -0.00700 -0.11142 0.02327 0.00287 -0.01923 78 4XX -0.00659 -0.00250 0.00613 -0.00782 -0.01452 79 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 80 4ZZ 0.00370 0.00669 0.00847 0.00560 0.01197 81 4XY -0.00938 0.00667 0.00336 -0.00079 -0.00420 82 4XZ -0.00403 0.00619 -0.00162 0.00110 0.00056 83 4YZ -0.00064 -0.01335 -0.00239 0.00168 -0.00092 84 10 H 1S 0.02892 0.11873 0.05349 0.01890 0.06559 85 2S 0.02109 0.12423 0.05980 0.04917 0.10791 86 11 H 1S -0.09801 0.02588 0.04332 -0.04240 -0.08357 87 2S -0.09491 0.02510 0.04679 -0.04276 -0.10280 88 12 C 1S 0.00465 -0.00715 0.00600 0.00321 -0.00760 89 2S -0.00900 0.01882 -0.01693 -0.00825 0.01060 90 2PX 0.15284 -0.11110 -0.03085 -0.01512 0.06440 91 2PY 0.00847 -0.01631 -0.26997 0.06316 0.01227 92 2PZ 0.00349 0.21045 0.02773 -0.04125 0.04988 93 3S -0.02717 0.04955 -0.00458 -0.01192 0.08244 94 3PX 0.08213 -0.06691 -0.02646 -0.01012 0.03323 95 3PY -0.00288 -0.00703 -0.13436 0.04400 0.02242 96 3PZ 0.00700 0.11143 0.02321 0.00287 0.01926 97 4XX 0.00659 0.00251 0.00612 -0.00782 0.01451 98 4YY -0.00017 0.00073 -0.01200 0.00201 -0.00377 99 4ZZ -0.00370 -0.00669 0.00848 0.00560 -0.01197 100 4XY -0.00938 0.00667 -0.00336 0.00079 -0.00419 101 4XZ 0.00403 -0.00619 -0.00162 0.00110 -0.00055 102 4YZ -0.00064 -0.01336 0.00241 -0.00168 -0.00092 103 13 H 1S 0.09800 -0.02584 0.04326 -0.04240 0.08356 104 2S 0.09491 -0.02505 0.04672 -0.04275 0.10278 105 14 H 1S -0.02887 -0.11873 0.05359 0.01890 -0.06557 106 2S -0.02104 -0.12422 0.05991 0.04917 -0.10787 107 15 C 1S 0.00000 0.00000 -0.00621 -0.00533 0.00001 108 2S -0.00001 0.00000 0.01557 0.01467 -0.00002 109 2PX -0.00001 -0.00001 -0.00820 -0.05049 -0.00003 110 2PY -0.10184 -0.01916 0.00002 0.00001 -0.03316 111 2PZ 0.00000 -0.00002 -0.06963 -0.11483 -0.00002 112 3S -0.00001 0.00000 0.01865 0.01754 -0.00002 113 3PX -0.00001 0.00000 0.00535 -0.01870 0.00001 114 3PY -0.00615 0.00208 0.00000 0.00000 -0.04267 115 3PZ 0.00000 0.00000 -0.01476 -0.00288 0.00001 116 4XX 0.00000 0.00000 0.00654 0.01594 0.00001 117 4YY 0.00000 0.00000 -0.00247 -0.00582 0.00000 118 4ZZ 0.00000 0.00000 -0.00532 -0.01158 0.00000 119 4XY -0.01949 -0.00619 0.00000 0.00000 0.00524 120 4XZ 0.00000 0.00000 0.00636 0.01628 0.00001 121 4YZ -0.01354 -0.00624 0.00000 0.00000 0.00904 122 16 C 1S -0.02810 -0.00911 -0.00005 -0.00738 -0.00320 123 2S 0.06339 0.02180 -0.00185 0.02130 0.00198 124 2PX 0.06179 0.02465 0.05205 0.06480 0.06586 125 2PY -0.01670 -0.00570 -0.06287 -0.02473 0.00232 126 2PZ 0.04908 0.01980 0.03169 0.02876 0.08587 127 3S 0.09262 0.02124 -0.00418 -0.00227 0.02118 128 3PX 0.07203 0.04391 0.03752 0.05213 0.05108 129 3PY 0.01200 -0.00501 -0.01516 -0.00543 -0.04371 130 3PZ 0.01567 -0.01211 0.02392 0.01898 0.05128 131 4XX -0.00885 -0.00255 -0.00148 -0.01078 0.00786 132 4YY -0.00599 -0.00210 -0.00265 0.00081 -0.00127 133 4ZZ 0.01153 0.00354 0.00436 0.00764 -0.00485 134 4XY -0.01009 -0.00336 0.00113 -0.00056 -0.00410 135 4XZ -0.00530 -0.00188 -0.00245 -0.00767 0.00825 136 4YZ 0.00130 0.00022 0.00304 0.00174 -0.00643 137 17 C 1S 0.02810 0.00911 -0.00006 -0.00738 0.00322 138 2S -0.06339 -0.02181 -0.00183 0.02131 -0.00201 139 2PX -0.06180 -0.02462 0.05207 0.06481 -0.06602 140 2PY -0.01674 -0.00568 0.06287 0.02473 0.00227 141 2PZ -0.04907 -0.01978 0.03170 0.02876 -0.08600 142 3S -0.09263 -0.02124 -0.00415 -0.00226 -0.02126 143 3PX -0.07203 -0.04389 0.03755 0.05214 -0.05120 144 3PY 0.01199 -0.00501 0.01516 0.00543 -0.04376 145 3PZ -0.01567 0.01212 0.02391 0.01897 -0.05137 146 4XX 0.00885 0.00255 -0.00148 -0.01078 -0.00787 147 4YY 0.00599 0.00210 -0.00266 0.00081 0.00127 148 4ZZ -0.01154 -0.00354 0.00436 0.00764 0.00486 149 4XY -0.01009 -0.00336 -0.00113 0.00056 -0.00409 150 4XZ 0.00530 0.00188 -0.00245 -0.00767 -0.00825 151 4YZ 0.00131 0.00022 -0.00304 -0.00174 -0.00642 152 18 H 1S 0.00000 -0.00001 -0.04453 -0.09021 -0.00003 153 2S 0.00001 -0.00001 -0.05240 -0.13788 -0.00003 154 19 H 1S 0.03694 0.00891 0.02567 0.03207 -0.05695 155 2S 0.01607 -0.01066 0.03066 0.04244 -0.09861 156 20 H 1S -0.03695 -0.00891 0.02568 0.03207 0.05697 157 2S -0.01609 0.01067 0.03066 0.04244 0.09867 158 21 H 1S 0.00000 0.00001 0.04781 0.11329 0.00004 159 2S 0.00000 0.00002 0.05323 0.13724 0.00008 160 22 O 1S 0.01644 0.00227 0.00291 -0.00339 0.00913 161 2S -0.03497 -0.00674 -0.00601 0.00398 -0.02172 162 2PX 0.15356 0.06809 0.05096 0.14020 -0.09552 163 2PY 0.22687 0.06410 0.03333 0.02712 -0.02451 164 2PZ 0.26607 0.10492 0.05280 0.18923 -0.11213 165 3S -0.05339 0.00878 -0.01071 0.03364 -0.05326 166 3PX 0.11544 0.05278 0.03704 0.10661 -0.06920 167 3PY 0.15540 0.04740 0.02442 0.03023 -0.02288 168 3PZ 0.18570 0.07164 0.03389 0.12846 -0.09015 169 4XX 0.00406 0.00093 0.00257 0.00356 0.00381 170 4YY 0.01146 0.00268 0.00178 0.00220 -0.00203 171 4ZZ -0.00766 -0.00328 -0.00290 -0.00935 -0.00004 172 4XY 0.00718 0.00338 0.00106 0.00469 -0.00351 173 4XZ -0.00203 -0.00108 0.00090 -0.00013 0.00308 174 4YZ 0.00738 0.00313 0.00243 0.00626 -0.00414 175 23 O 1S -0.01645 -0.00227 0.00292 -0.00340 -0.00913 176 2S 0.03498 0.00674 -0.00601 0.00398 0.02173 177 2PX -0.15356 -0.06807 0.05101 0.14022 0.09565 178 2PY 0.22693 0.06411 -0.03338 -0.02715 -0.02451 179 2PZ -0.26604 -0.10488 0.05288 0.18926 0.11229 180 3S 0.05342 -0.00877 -0.01072 0.03365 0.05328 181 3PX -0.11544 -0.05276 0.03707 0.10662 0.06931 182 3PY 0.15544 0.04741 -0.02446 -0.03025 -0.02288 183 3PZ -0.18568 -0.07162 0.03394 0.12848 0.09028 184 4XX -0.00406 -0.00093 0.00258 0.00356 -0.00381 185 4YY -0.01147 -0.00268 0.00179 0.00221 0.00203 186 4ZZ 0.00766 0.00328 -0.00291 -0.00935 0.00003 187 4XY 0.00718 0.00338 -0.00107 -0.00469 -0.00351 188 4XZ 0.00203 0.00108 0.00090 -0.00013 -0.00308 189 4YZ 0.00738 0.00312 -0.00243 -0.00626 -0.00414 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02046 2 2S 0.00139 0.01119 -0.00501 0.05013 0.04530 3 2PX -0.15085 -0.16801 -0.23526 -0.01651 0.20721 4 2PY 0.02630 0.03585 0.00130 -0.02030 0.01415 5 2PZ -0.07712 -0.06511 -0.11314 0.04494 0.08051 6 3S -0.00289 0.03432 -0.02700 0.19013 0.19063 7 3PX -0.13432 -0.22125 -0.30291 -0.07395 0.33354 8 3PY 0.02419 0.01852 0.05340 -0.04061 -0.07080 9 3PZ -0.07254 -0.08799 -0.15223 0.11421 0.19137 10 4XX 0.00036 0.00748 -0.00040 -0.00270 -0.00384 11 4YY 0.00005 0.00489 0.00188 0.00452 -0.00761 12 4ZZ -0.00357 -0.01288 0.00098 -0.00463 0.00878 13 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 14 4XZ -0.00250 -0.01013 -0.00094 0.00252 0.00479 15 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00500 16 2 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02040 17 2S 0.00138 0.01118 0.00502 0.05014 -0.04521 18 2PX -0.15100 -0.16807 0.23522 -0.01644 -0.20738 19 2PY -0.02631 -0.03585 0.00128 0.02030 0.01421 20 2PZ -0.07714 -0.06513 0.11311 0.04496 -0.08038 21 3S -0.00286 0.03432 0.02702 0.19017 -0.18991 22 3PX -0.13442 -0.22131 0.30285 -0.07385 -0.33381 23 3PY -0.02422 -0.01851 0.05339 0.04064 -0.07059 24 3PZ -0.07259 -0.08803 0.15218 0.11426 -0.19112 25 4XX 0.00036 0.00748 0.00040 -0.00270 0.00383 26 4YY 0.00005 0.00489 -0.00188 0.00452 0.00762 27 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00879 28 4XY 0.00616 0.01705 0.01283 0.00414 -0.00698 29 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 30 4YZ 0.00166 0.00152 0.00534 -0.00837 -0.00502 31 3 C 1S -0.00528 0.02783 0.01041 -0.02659 0.00913 32 2S 0.01907 -0.04871 -0.04253 0.04839 -0.02013 33 2PX 0.04873 0.29132 0.02498 0.03290 0.17704 34 2PY 0.00436 0.09084 0.01669 0.08388 0.07818 35 2PZ 0.01293 0.17751 -0.00082 0.01119 0.12588 36 3S -0.02432 -0.21199 0.03627 0.33487 -0.05954 37 3PX 0.02164 0.37343 0.04551 0.01896 0.16848 38 3PY 0.02781 0.10330 0.00027 0.14690 0.16221 39 3PZ 0.03408 0.21151 -0.02556 0.06728 0.27883 40 4XX -0.00180 0.00834 0.00240 -0.00052 0.01076 41 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00296 42 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 43 4XY -0.00074 0.00666 -0.00009 0.00460 0.00762 44 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01015 45 4YZ -0.00187 0.00214 0.00100 0.00181 0.00537 46 4 C 1S -0.00526 0.02783 -0.01040 -0.02659 -0.00915 47 2S 0.01904 -0.04872 0.04251 0.04839 0.02015 48 2PX 0.04891 0.29132 -0.02490 0.03293 -0.17705 49 2PY -0.00443 -0.09086 0.01666 -0.08390 0.07805 50 2PZ 0.01305 0.17753 0.00087 0.01121 -0.12581 51 3S -0.02438 -0.21196 -0.03636 0.33491 0.05983 52 3PX 0.02179 0.37343 -0.04540 0.01898 -0.16827 53 3PY -0.02783 -0.10331 0.00023 -0.14692 0.16175 54 3PZ 0.03418 0.21156 0.02562 0.06733 -0.27866 55 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01078 56 4YY 0.00211 0.00243 0.00417 -0.00944 0.00295 57 4ZZ -0.00324 -0.00201 -0.00511 0.00484 0.00555 58 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 59 4XZ -0.01064 -0.00181 -0.02051 -0.00521 0.01015 60 4YZ 0.00187 -0.00214 0.00100 -0.00182 0.00535 61 5 H 1S -0.00754 -0.01416 0.01209 -0.03186 -0.00851 62 2S 0.00219 -0.06326 0.04536 -0.35474 -0.11157 63 6 H 1S -0.00752 -0.01415 -0.01209 -0.03186 0.00845 64 2S 0.00224 -0.06323 -0.04537 -0.35477 0.11055 65 7 H 1S 0.01004 0.01405 -0.01525 -0.03105 -0.01496 66 2S 0.00748 0.06146 -0.01898 -0.43939 -0.14737 67 8 H 1S 0.01005 0.01404 0.01526 -0.03106 0.01494 68 2S 0.00752 0.06145 0.01900 -0.43944 0.14673 69 9 C 1S -0.01253 -0.00844 0.01422 -0.05479 -0.02465 70 2S 0.02811 0.02008 -0.02700 0.07344 0.02675 71 2PX -0.04459 -0.00879 0.03097 0.02565 -0.01218 72 2PY 0.00137 -0.02694 -0.02455 0.06469 0.06934 73 2PZ 0.02163 0.03617 -0.04195 -0.12766 -0.00598 74 3S 0.08935 0.04315 -0.14077 0.81087 0.42608 75 3PX -0.00908 -0.01203 0.00958 0.07733 0.03808 76 3PY 0.02199 -0.01269 -0.05870 0.21433 0.15320 77 3PZ 0.02240 0.05437 -0.04667 -0.32518 -0.01142 78 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01584 79 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 80 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 81 4XY -0.00045 0.00090 0.00141 -0.00219 0.00004 82 4XZ -0.00228 0.00405 0.00232 -0.00375 0.00004 83 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00334 84 10 H 1S 0.00766 0.02715 0.00749 -0.03821 0.02881 85 2S -0.00168 0.12744 0.03828 -0.80721 -0.15980 86 11 H 1S -0.02466 -0.05664 0.00837 -0.01520 -0.06039 87 2S -0.07222 -0.17613 0.08798 -0.38033 -0.35198 88 12 C 1S -0.01252 -0.00843 -0.01423 -0.05479 0.02472 89 2S 0.02809 0.02007 0.02700 0.07344 -0.02684 90 2PX -0.04463 -0.00880 -0.03098 0.02567 0.01181 91 2PY -0.00139 0.02692 -0.02455 -0.06472 0.06940 92 2PZ 0.02159 0.03615 0.04196 -0.12765 0.00590 93 3S 0.08929 0.04308 0.14078 0.81085 -0.42734 94 3PX -0.00911 -0.01207 -0.00957 0.07746 -0.03916 95 3PY -0.02201 0.01263 -0.05869 -0.21442 0.15364 96 3PZ 0.02239 0.05435 0.04670 -0.32515 0.01116 97 4XX -0.00536 -0.01872 -0.00159 -0.00644 0.01587 98 4YY 0.00279 0.00610 0.00038 0.00135 -0.00291 99 4ZZ 0.00249 0.01172 -0.00114 -0.00734 -0.00782 100 4XY 0.00045 -0.00090 0.00141 0.00219 0.00003 101 4XZ -0.00228 0.00405 -0.00232 -0.00375 -0.00001 102 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00332 103 13 H 1S -0.02471 -0.05664 -0.00838 -0.01521 0.06055 104 2S -0.07229 -0.17612 -0.08804 -0.38036 0.35406 105 14 H 1S 0.00770 0.02715 -0.00748 -0.03821 -0.02888 106 2S -0.00161 0.12740 -0.03823 -0.80725 0.15972 107 15 C 1S 0.01259 -0.00371 0.00000 -0.02420 -0.00002 108 2S -0.03916 0.00991 0.00000 0.04995 0.00003 109 2PX -0.06703 -0.00601 0.00000 0.00156 -0.00007 110 2PY 0.00001 -0.00001 0.11145 -0.00002 0.23887 111 2PZ -0.05253 -0.01233 0.00000 0.01880 0.00005 112 3S -0.04481 0.01626 0.00001 0.26741 0.00030 113 3PX 0.03407 -0.01236 0.00001 -0.04383 -0.00021 114 3PY 0.00001 -0.00002 0.17670 -0.00006 0.61364 115 3PZ 0.02466 0.02001 0.00001 0.07384 0.00012 116 4XX 0.01672 -0.00258 0.00000 -0.00503 0.00000 117 4YY -0.00645 0.00085 0.00000 -0.00201 -0.00001 118 4ZZ -0.00609 -0.00135 0.00000 -0.00245 0.00000 119 4XY 0.00000 0.00000 -0.01134 0.00000 -0.01855 120 4XZ 0.01481 -0.00080 0.00000 0.00336 0.00000 121 4YZ 0.00000 0.00000 -0.00442 0.00000 0.00613 122 16 C 1S 0.01540 -0.01253 0.04275 -0.03552 0.05563 123 2S -0.03325 0.03733 -0.09866 0.06354 -0.11714 124 2PX -0.21258 0.14639 -0.24255 0.04333 -0.03566 125 2PY 0.06649 -0.02704 0.07026 -0.09703 0.10481 126 2PZ -0.19738 0.09824 -0.23161 -0.07922 -0.06552 127 3S -0.09782 0.00909 -0.17565 0.51320 -0.46465 128 3PX -0.16605 0.16572 -0.37681 0.06516 -0.12643 129 3PY 0.06748 -0.00714 0.21105 -0.23043 0.23590 130 3PZ -0.13177 0.10724 -0.15614 -0.15869 0.12264 131 4XX -0.01089 -0.00742 0.00214 -0.00634 0.01314 132 4YY -0.00048 0.00140 0.00199 0.00073 -0.00059 133 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 134 4XY -0.01253 0.01300 0.01124 0.00282 -0.00084 135 4XZ 0.00000 -0.01007 -0.00279 0.00198 -0.00469 136 4YZ -0.01078 0.01229 0.01049 -0.00173 -0.00009 137 17 C 1S 0.01540 -0.01252 -0.04276 -0.03551 -0.05559 138 2S -0.03326 0.03731 0.09868 0.06351 0.11704 139 2PX -0.21254 0.14632 0.24261 0.04329 0.03581 140 2PY -0.06648 0.02701 0.07026 0.09702 0.10482 141 2PZ -0.19731 0.09817 0.23162 -0.07924 0.06524 142 3S -0.09782 0.00905 0.17568 0.51311 0.46444 143 3PX -0.16601 0.16562 0.37688 0.06510 0.12705 144 3PY -0.06745 0.00708 0.21104 0.23034 0.23574 145 3PZ -0.13174 0.10720 0.15615 -0.15865 -0.12324 146 4XX -0.01089 -0.00742 -0.00214 -0.00634 -0.01312 147 4YY -0.00048 0.00140 -0.00199 0.00073 0.00057 148 4ZZ 0.01340 -0.00072 -0.00930 -0.00030 -0.00214 149 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00086 150 4XZ 0.00000 -0.01008 0.00279 0.00198 0.00467 151 4YZ 0.01078 -0.01229 0.01049 0.00173 -0.00006 152 18 H 1S -0.06859 0.00370 0.00000 -0.01650 0.00002 153 2S -0.08051 0.00138 0.00000 -0.25697 -0.00026 154 19 H 1S 0.02333 0.03618 0.06704 -0.00914 0.03287 155 2S 0.06034 0.08350 0.30328 -0.61207 0.55348 156 20 H 1S 0.02329 0.03620 -0.06705 -0.00914 -0.03295 157 2S 0.06028 0.08359 -0.30330 -0.61188 -0.55417 158 21 H 1S 0.10157 -0.00931 0.00000 -0.00453 0.00001 159 2S 0.20300 -0.04208 0.00000 -0.11441 -0.00024 160 22 O 1S -0.00443 -0.00330 -0.01725 0.00686 -0.04753 161 2S 0.00537 0.00137 0.03497 -0.00027 0.08546 162 2PX 0.15722 -0.03348 0.06697 -0.00119 -0.01744 163 2PY -0.01653 0.00730 0.04077 -0.00029 0.07660 164 2PZ 0.22771 -0.08492 0.07226 0.02207 0.01636 165 3S 0.01802 0.05574 0.11886 -0.09215 0.47794 166 3PX 0.13751 -0.02801 0.04514 -0.01875 -0.09578 167 3PY -0.02174 0.02279 0.03196 0.02889 0.13538 168 3PZ 0.18736 -0.09191 0.10363 0.03329 0.01792 169 4XX -0.00402 0.00161 -0.01856 0.00836 -0.02609 170 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00080 171 4ZZ -0.00013 -0.00502 0.00519 0.00616 -0.01172 172 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00240 173 4XZ 0.00123 0.00053 0.00291 -0.00252 0.00577 174 4YZ 0.00379 0.00122 0.00134 0.00270 -0.00049 175 23 O 1S -0.00442 -0.00331 0.01725 0.00685 0.04745 176 2S 0.00535 0.00138 -0.03496 -0.00025 -0.08533 177 2PX 0.15715 -0.03346 -0.06697 -0.00118 0.01772 178 2PY 0.01651 -0.00730 0.04077 0.00027 0.07649 179 2PZ 0.22761 -0.08490 -0.07227 0.02208 -0.01650 180 3S 0.01800 0.05576 -0.11883 -0.09205 -0.47702 181 3PX 0.13747 -0.02800 -0.04512 -0.01875 0.09623 182 3PY 0.02174 -0.02278 0.03196 -0.02892 0.13510 183 3PZ 0.18728 -0.09188 -0.10365 0.03330 -0.01819 184 4XX -0.00401 0.00161 0.01856 0.00835 0.02607 185 4YY -0.00254 -0.00198 0.00010 0.00586 0.00079 186 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01170 187 4XY -0.00710 -0.00057 0.00178 0.00427 -0.00240 188 4XZ 0.00123 0.00053 -0.00292 -0.00252 -0.00578 189 4YZ -0.00379 -0.00122 0.00134 -0.00270 -0.00049 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11966 0.13058 0.13383 0.14567 1 1 C 1S -0.01381 0.03206 0.02476 -0.00694 -0.00056 2 2S 0.02298 -0.05364 -0.02325 0.00430 -0.01581 3 2PX -0.05364 0.07400 0.01660 0.10050 -0.15145 4 2PY -0.00400 0.07118 0.06044 -0.03906 -0.03837 5 2PZ 0.02434 -0.10530 -0.09649 0.08503 -0.01519 6 3S 0.16793 -0.61253 -0.45495 0.15535 0.26844 7 3PX -0.08552 0.08294 0.08799 0.10826 -0.25754 8 3PY -0.04175 0.22513 0.11317 0.09502 0.04998 9 3PZ 0.04886 -0.22025 -0.18103 0.22138 -0.04471 10 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 11 4YY 0.00299 -0.00255 0.00086 0.00496 0.00778 12 4ZZ -0.00340 0.00061 0.00590 -0.00180 -0.00591 13 4XY -0.00454 0.00162 0.00314 -0.00428 0.00404 14 4XZ -0.00051 -0.00226 -0.00385 0.00437 -0.00349 15 4YZ 0.00343 -0.00884 -0.01198 -0.00337 0.00295 16 2 C 1S -0.01385 0.03206 0.02476 0.00697 0.00054 17 2S 0.02307 -0.05366 -0.02325 -0.00432 0.01582 18 2PX -0.05320 0.07392 0.01665 -0.10045 0.15144 19 2PY 0.00395 -0.07116 -0.06041 -0.03912 -0.03834 20 2PZ 0.02451 -0.10533 -0.09646 -0.08514 0.01520 21 3S 0.16832 -0.61261 -0.45491 -0.15597 -0.26812 22 3PX -0.08480 0.08279 0.08804 -0.10813 0.25752 23 3PY 0.04188 -0.22516 -0.11325 0.09483 0.05014 24 3PZ 0.04923 -0.22030 -0.18097 -0.22156 0.04475 25 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 26 4YY 0.00297 -0.00255 0.00086 -0.00496 -0.00778 27 4ZZ -0.00338 0.00061 0.00590 0.00181 0.00591 28 4XY 0.00456 -0.00162 -0.00314 -0.00428 0.00404 29 4XZ -0.00050 -0.00226 -0.00385 -0.00438 0.00349 30 4YZ -0.00341 0.00883 0.01199 -0.00336 0.00295 31 3 C 1S 0.00072 0.01271 0.02933 0.03312 0.00927 32 2S -0.00703 -0.02570 -0.04275 -0.04902 -0.01064 33 2PX -0.00296 0.05742 0.02772 0.10624 -0.09215 34 2PY 0.03225 -0.05324 -0.09081 -0.11859 -0.12976 35 2PZ 0.02925 0.00673 0.00139 0.06317 -0.06818 36 3S 0.03734 -0.13507 -0.42086 -0.60993 -0.21415 37 3PX 0.10399 0.09751 0.04130 0.20844 -0.16327 38 3PY 0.12177 -0.17196 -0.28518 -0.36181 -0.41651 39 3PZ 0.08945 0.14264 0.09927 -0.05626 -0.06585 40 4XX -0.00617 -0.00254 -0.00028 0.01177 -0.00480 41 4YY 0.00152 0.00837 0.01058 -0.00097 0.00370 42 4ZZ 0.00386 -0.00194 -0.00336 -0.00412 0.00137 43 4XY 0.00610 0.00278 0.00005 0.00301 -0.01106 44 4XZ 0.00074 0.00457 0.00074 0.00075 0.00220 45 4YZ 0.00885 -0.00204 -0.00200 -0.00261 -0.00308 46 4 C 1S 0.00074 0.01271 0.02935 -0.03311 -0.00924 47 2S -0.00708 -0.02570 -0.04278 0.04901 0.01059 48 2PX -0.00259 0.05736 0.02777 -0.10621 0.09216 49 2PY -0.03247 0.05328 0.09088 -0.11850 -0.12975 50 2PZ 0.02952 0.00669 0.00143 -0.06319 0.06819 51 3S 0.03739 -0.13507 -0.42118 0.60971 0.21383 52 3PX 0.10433 0.09746 0.04141 -0.20848 0.16335 53 3PY -0.12218 0.17206 0.28541 -0.36156 -0.41637 54 3PZ 0.09006 0.14249 0.09919 0.05635 0.06580 55 4XX -0.00615 -0.00254 -0.00028 -0.01177 0.00480 56 4YY 0.00152 0.00837 0.01058 0.00098 -0.00370 57 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 58 4XY -0.00612 -0.00277 -0.00005 0.00301 -0.01106 59 4XZ 0.00072 0.00458 0.00074 -0.00075 -0.00220 60 4YZ -0.00886 0.00204 0.00200 -0.00260 -0.00308 61 5 H 1S -0.01647 0.02478 0.05260 -0.01453 0.00738 62 2S -0.24861 0.75342 0.57829 -0.20801 -0.19671 63 6 H 1S -0.01648 0.02478 0.05259 0.01458 -0.00740 64 2S -0.24876 0.75342 0.57824 0.20873 0.19642 65 7 H 1S 0.00519 0.02757 0.03574 -0.00925 0.03400 66 2S -0.10562 0.34548 0.59650 0.69756 0.59372 67 8 H 1S 0.00514 0.02757 0.03574 0.00928 -0.03401 68 2S -0.10612 0.34560 0.59691 -0.69714 -0.59343 69 9 C 1S 0.03722 -0.00446 -0.00015 0.05303 -0.02588 70 2S -0.04925 -0.01087 -0.00890 -0.03704 0.04200 71 2PX -0.17727 -0.00091 -0.01685 -0.01339 -0.01045 72 2PY -0.03675 0.02101 0.01264 -0.02198 -0.05924 73 2PZ -0.04586 -0.09444 -0.03337 0.12571 -0.01923 74 3S -0.60914 0.20238 0.10653 -1.06606 0.28399 75 3PX -0.50186 -0.04404 -0.02175 -0.03287 0.03844 76 3PY -0.19733 0.09721 0.09889 0.15703 -0.09418 77 3PZ -0.14708 -0.25358 -0.09449 0.36934 -0.11266 78 4XX 0.01386 -0.00188 -0.00191 -0.00088 0.00496 79 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 80 4ZZ -0.00323 0.00172 0.00366 0.00710 -0.00089 81 4XY 0.01043 0.00389 0.00526 0.00117 -0.00027 82 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 83 4YZ 0.00675 0.00113 -0.00426 0.00405 -0.00401 84 10 H 1S -0.03530 -0.01133 0.00884 0.01977 -0.00601 85 2S -0.07421 -0.38643 -0.13330 0.74417 -0.17962 86 11 H 1S 0.07128 0.00057 -0.00345 -0.00931 0.01438 87 2S 1.01726 0.05253 0.03057 0.22157 -0.01419 88 12 C 1S 0.03716 -0.00443 -0.00010 -0.05304 0.02588 89 2S -0.04919 -0.01090 -0.00893 0.03703 -0.04198 90 2PX -0.17728 -0.00088 -0.01683 0.01347 0.01032 91 2PY 0.03653 -0.02100 -0.01263 -0.02202 -0.05921 92 2PZ -0.04593 -0.09439 -0.03325 -0.12575 0.01916 93 3S -0.60814 0.20181 0.10568 1.06641 -0.28403 94 3PX -0.50172 -0.04393 -0.02168 0.03302 -0.03875 95 3PY 0.19681 -0.09723 -0.09900 0.15683 -0.09420 96 3PZ -0.14738 -0.25346 -0.09417 -0.36945 0.11243 97 4XX 0.01383 -0.00187 -0.00191 0.00087 -0.00496 98 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 99 4ZZ -0.00321 0.00172 0.00367 -0.00710 0.00089 100 4XY -0.01042 -0.00389 -0.00526 0.00117 -0.00028 101 4XZ 0.00729 -0.00488 -0.00346 -0.00108 0.00277 102 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00401 103 13 H 1S 0.07115 0.00060 -0.00345 0.00929 -0.01435 104 2S 1.01641 0.05272 0.03069 -0.22183 0.01472 105 14 H 1S -0.03524 -0.01134 0.00885 -0.01975 0.00598 106 2S -0.07472 -0.38610 -0.13266 -0.74439 0.17918 107 15 C 1S -0.00316 0.05427 -0.10123 -0.00003 0.00000 108 2S 0.00895 -0.08097 0.16327 0.00005 -0.00001 109 2PX -0.02711 0.21287 -0.19171 -0.00005 0.00000 110 2PY -0.00027 0.00008 -0.00001 0.06785 0.30592 111 2PZ 0.00866 -0.11618 0.03260 0.00000 0.00007 112 3S 0.06196 -0.97831 1.52619 0.00041 0.00000 113 3PX -0.06519 0.63869 -0.48911 -0.00012 0.00001 114 3PY -0.00071 0.00021 -0.00002 0.13626 0.81915 115 3PZ 0.00312 -0.33945 0.10246 -0.00001 0.00020 116 4XX 0.00534 0.00213 -0.00665 0.00000 0.00000 117 4YY -0.00963 -0.00042 -0.00381 0.00000 0.00000 118 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 119 4XY 0.00002 -0.00001 0.00000 -0.00363 -0.01786 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.00000 -0.00546 0.01540 122 16 C 1S 0.01696 -0.01315 -0.02090 -0.03534 -0.01290 123 2S -0.05176 -0.00332 0.05863 0.04742 0.00550 124 2PX 0.07323 0.07870 -0.02214 -0.07283 0.23350 125 2PY -0.01151 -0.06188 -0.03946 -0.01373 0.04606 126 2PZ -0.13399 -0.06384 -0.05424 -0.17415 0.03265 127 3S -0.07475 0.37131 0.28503 0.59102 0.34556 128 3PX 0.28648 0.09069 0.03604 0.03202 0.45461 129 3PY 0.05768 -0.19980 -0.14681 -0.06461 0.27756 130 3PZ -0.28796 -0.13998 -0.10137 -0.54849 -0.03744 131 4XX 0.00934 0.00469 -0.00385 -0.00530 -0.00113 132 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 133 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 134 4XY 0.01160 0.00848 0.00101 0.00189 -0.01042 135 4XZ -0.01183 -0.00135 0.00165 0.00686 -0.00627 136 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00110 137 17 C 1S 0.01708 -0.01318 -0.02093 0.03533 0.01290 138 2S -0.05202 -0.00326 0.05867 -0.04739 -0.00549 139 2PX 0.07316 0.07866 -0.02219 0.07286 -0.23363 140 2PY 0.01129 0.06195 0.03948 -0.01372 0.04604 141 2PZ -0.13413 -0.06385 -0.05435 0.17411 -0.03249 142 3S -0.07576 0.37165 0.28547 -0.59089 -0.34558 143 3PX 0.28617 0.09067 0.03607 -0.03192 -0.45494 144 3PY -0.05815 0.19996 0.14689 -0.06459 0.27755 145 3PZ -0.28767 -0.14013 -0.10176 0.54838 0.03784 146 4XX 0.00937 0.00468 -0.00385 0.00530 0.00112 147 4YY -0.01160 -0.00397 0.00449 0.00683 0.00836 148 4ZZ -0.00143 -0.00129 -0.00116 -0.00194 0.00141 149 4XY -0.01160 -0.00848 -0.00101 0.00189 -0.01041 150 4XZ -0.01184 -0.00135 0.00166 -0.00687 0.00628 151 4YZ 0.01586 0.00297 0.00351 0.00923 0.00108 152 18 H 1S 0.02152 0.03789 -0.05358 -0.00001 -0.00002 153 2S -0.02151 1.01243 -0.97481 -0.00021 -0.00020 154 19 H 1S -0.03781 -0.02221 -0.01707 -0.00601 0.02945 155 2S -0.34418 -0.46910 -0.37483 -0.74655 -0.07237 156 20 H 1S -0.03773 -0.02223 -0.01707 0.00599 -0.02939 157 2S -0.34294 -0.46948 -0.37537 0.74628 0.07291 158 21 H 1S 0.01688 0.04023 -0.03994 -0.00001 0.00000 159 2S -0.05526 0.79019 -1.13744 -0.00033 0.00012 160 22 O 1S -0.03288 0.00748 0.00926 -0.00800 -0.05793 161 2S 0.05648 -0.01014 0.00261 0.00242 0.07429 162 2PX 0.12578 0.01539 0.02868 -0.00988 -0.13121 163 2PY 0.04953 -0.00425 -0.01262 -0.00670 0.06191 164 2PZ -0.06872 -0.01380 0.01907 0.07477 -0.03522 165 3S 0.38765 -0.12527 -0.13514 0.15741 0.76420 166 3PX 0.19672 -0.02368 0.07923 0.00789 -0.18160 167 3PY 0.11218 -0.04959 -0.01412 0.04136 0.18697 168 3PZ -0.12238 0.03474 0.01689 0.09062 -0.05695 169 4XX -0.01108 -0.00458 0.01304 -0.00730 -0.02295 170 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01414 171 4ZZ -0.00698 0.00600 0.00611 0.00119 -0.02700 172 4XY 0.00013 -0.00287 -0.00520 0.00271 -0.00141 173 4XZ -0.00289 0.00842 -0.00776 -0.00385 0.00705 174 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 175 23 O 1S -0.03298 0.00751 0.00926 0.00800 0.05796 176 2S 0.05667 -0.01019 0.00260 -0.00240 -0.07433 177 2PX 0.12573 0.01542 0.02868 0.00992 0.13109 178 2PY -0.04970 0.00430 0.01262 -0.00670 0.06194 179 2PZ -0.06869 -0.01379 0.01912 -0.07478 0.03530 180 3S 0.38873 -0.12558 -0.13506 -0.15742 -0.76456 181 3PX 0.19647 -0.02361 0.07925 -0.00780 0.18139 182 3PY -0.11247 0.04968 0.01409 0.04137 0.18705 183 3PZ -0.12235 0.03478 0.01696 -0.09063 0.05707 184 4XX -0.01114 -0.00456 0.01304 0.00731 0.02296 185 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 186 4ZZ -0.00700 0.00601 0.00611 -0.00119 0.02700 187 4XY -0.00013 0.00287 0.00520 0.00271 -0.00142 188 4XZ -0.00287 0.00842 -0.00777 0.00385 -0.00705 189 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01639 0.04662 -0.02167 0.03046 0.01228 2 2S 0.01241 -0.06368 0.03372 -0.05120 0.02413 3 2PX -0.00400 0.02737 0.01575 -0.00051 0.03377 4 2PY -0.03525 0.05575 -0.03174 0.05934 0.03636 5 2PZ 0.00915 -0.08516 0.00805 -0.01688 -0.08868 6 3S 0.32952 -0.90836 0.32228 -0.52059 -0.33657 7 3PX -0.03699 0.13774 0.00768 -0.02148 0.08918 8 3PY -0.18548 0.00758 -0.13113 0.27126 0.13032 9 3PZ 0.03153 -0.32739 -0.01862 -0.02350 -0.14665 10 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00514 12 4ZZ -0.00531 0.00327 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00102 0.00294 -0.00875 0.00001 14 4XZ 0.00500 -0.00126 0.00382 -0.00319 -0.00111 15 4YZ -0.00219 0.00103 0.00154 0.00329 -0.00655 16 2 C 1S -0.01638 -0.04667 -0.02161 0.03043 0.01230 17 2S 0.01239 0.06377 0.03363 -0.05116 0.02411 18 2PX -0.00414 -0.02734 0.01578 -0.00053 0.03379 19 2PY 0.03526 0.05582 0.03165 -0.05931 -0.03638 20 2PZ 0.00911 0.08514 0.00793 -0.01682 -0.08871 21 3S 0.32961 0.90904 0.32104 -0.51999 -0.33678 22 3PX -0.03721 -0.13770 0.00785 -0.02158 0.08922 23 3PY 0.18543 0.00790 0.13111 -0.27124 -0.13039 24 3PZ 0.03138 0.32731 -0.01906 -0.02329 -0.14678 25 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 26 4YY 0.00076 0.00016 0.00344 -0.00457 0.00514 27 4ZZ -0.00532 -0.00328 -0.00518 0.00215 0.00789 28 4XY 0.00298 -0.00103 -0.00294 0.00875 -0.00001 29 4XZ 0.00500 0.00127 0.00382 -0.00320 -0.00111 30 4YZ 0.00219 0.00103 -0.00154 -0.00329 0.00655 31 3 C 1S 0.03875 -0.02857 0.04018 -0.07657 -0.01476 32 2S -0.06678 0.02460 -0.04739 0.08631 0.03577 33 2PX 0.03508 -0.03420 -0.03617 0.11278 0.00569 34 2PY -0.03046 0.14308 -0.00860 0.06740 0.00100 35 2PZ 0.03288 -0.05722 0.03568 -0.03706 -0.02025 36 3S -0.55902 0.60942 -0.70252 1.35279 0.17856 37 3PX 0.14162 -0.00687 -0.14221 0.28877 0.01981 38 3PY -0.20832 0.38623 0.01304 0.23103 0.04157 39 3PZ 0.02800 -0.27378 0.09476 -0.10223 -0.03393 40 4XX 0.00245 -0.00113 0.00290 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00252 0.00818 -0.00837 0.00292 43 4XY 0.00532 0.00537 0.00066 0.00396 0.00650 44 4XZ -0.00004 -0.00374 -0.00168 0.00430 -0.00254 45 4YZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 46 4 C 1S 0.03875 0.02868 0.04014 -0.07655 -0.01476 47 2S -0.06678 -0.02473 -0.04736 0.08629 0.03575 48 2PX 0.03495 0.03410 -0.03623 0.11278 0.00569 49 2PY 0.03051 0.14312 0.00839 -0.06732 -0.00103 50 2PZ 0.03280 0.05730 0.03560 -0.03702 -0.02025 51 3S -0.55892 -0.61124 -0.70164 1.35241 0.17863 52 3PX 0.14140 0.00657 -0.14224 0.28875 0.01983 53 3PY 0.20852 0.38635 -0.01360 -0.23078 -0.04159 54 3PZ 0.02793 0.27401 0.09436 -0.10201 -0.03399 55 4XX 0.00244 0.00113 0.00289 -0.00415 -0.01038 56 4YY -0.00340 0.00825 -0.00323 -0.00280 0.00551 57 4ZZ 0.00726 -0.00250 0.00818 -0.00836 0.00292 58 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 59 4XZ -0.00004 0.00373 -0.00169 0.00431 -0.00254 60 4YZ -0.00441 -0.00873 -0.00159 0.00135 0.00440 61 5 H 1S -0.01829 0.02213 -0.02948 0.00959 0.03450 62 2S -0.27527 0.76860 -0.23507 0.42965 0.44756 63 6 H 1S -0.01827 -0.02217 -0.02945 0.00958 0.03451 64 2S -0.27526 -0.76905 -0.23402 0.42914 0.44784 65 7 H 1S -0.00682 -0.05583 -0.00734 -0.03201 0.01184 66 2S 0.46478 -0.83227 0.25730 -0.79437 -0.11463 67 8 H 1S -0.00680 0.05585 -0.00742 -0.03198 0.01182 68 2S 0.46496 0.83314 0.25610 -0.79386 -0.11472 69 9 C 1S -0.01072 0.05981 -0.03685 0.05102 -0.02087 70 2S 0.02904 -0.06966 0.04100 -0.04431 0.02060 71 2PX -0.16780 -0.00206 -0.04063 -0.02763 0.05106 72 2PY -0.01195 0.10937 0.04025 -0.07649 0.03205 73 2PZ -0.10786 0.02447 -0.01903 -0.08717 -0.11750 74 3S 0.06425 -0.95690 0.64388 -0.93500 0.43647 75 3PX -0.38129 0.03140 -0.19224 0.05681 0.02917 76 3PY 0.08436 0.26351 0.22629 -0.37246 0.11593 77 3PZ -0.28496 0.12399 0.02794 -0.31530 -0.33899 78 4XX -0.00288 -0.00091 -0.00004 0.00075 0.00761 79 4YY 0.00659 0.01881 0.00259 -0.00025 -0.00021 80 4ZZ -0.00428 -0.00750 -0.00907 0.01053 -0.01175 81 4XY 0.00818 -0.00198 0.00512 -0.00843 -0.00144 82 4XZ 0.00306 0.00185 0.00618 -0.00950 -0.00332 83 4YZ 0.00235 0.00191 -0.00157 0.01453 0.00899 84 10 H 1S -0.02559 -0.01227 -0.01913 -0.01215 -0.06973 85 2S -0.58066 0.31249 -0.39290 0.08079 -0.69657 86 11 H 1S 0.02811 0.00545 0.02548 -0.01991 0.02741 87 2S 0.59853 0.20439 -0.04741 0.47482 -0.12243 88 12 C 1S -0.01075 -0.05990 -0.03677 0.05100 -0.02087 89 2S 0.02908 0.06975 0.04091 -0.04428 0.02060 90 2PX -0.16779 0.00195 -0.04062 -0.02766 0.05110 91 2PY 0.01196 0.10927 -0.04040 0.07653 -0.03208 92 2PZ -0.10790 -0.02452 -0.01901 -0.08721 -0.11750 93 3S 0.06454 0.95841 0.64268 -0.93457 0.43654 94 3PX -0.38116 -0.03187 -0.19218 0.05670 0.02930 95 3PY -0.08428 0.26293 -0.22662 0.37250 -0.11601 96 3PZ -0.28516 -0.12401 0.02805 -0.31545 -0.33903 97 4XX -0.00287 0.00092 -0.00004 0.00075 0.00760 98 4YY 0.00658 -0.01881 0.00261 -0.00025 -0.00021 99 4ZZ -0.00428 0.00747 -0.00908 0.01053 -0.01175 100 4XY -0.00818 -0.00200 -0.00511 0.00843 0.00144 101 4XZ 0.00306 -0.00184 0.00619 -0.00951 -0.00331 102 4YZ -0.00235 0.00192 0.00157 -0.01453 -0.00899 103 13 H 1S 0.02814 -0.00539 0.02549 -0.01990 0.02741 104 2S 0.59854 -0.20450 -0.04712 0.47488 -0.12249 105 14 H 1S -0.02560 0.01222 -0.01914 -0.01216 -0.06974 106 2S -0.58083 -0.31346 -0.39252 0.08051 -0.69670 107 15 C 1S 0.00447 0.00000 -0.00743 -0.00632 0.07047 108 2S -0.01555 0.00000 0.00244 -0.00614 -0.10514 109 2PX 0.07321 -0.00008 -0.12400 -0.12105 -0.19817 110 2PY -0.00014 0.17786 -0.00011 0.00005 -0.00006 111 2PZ 0.13029 -0.00020 -0.41315 -0.16591 0.12577 112 3S -0.06031 0.00001 0.09714 0.12823 -0.79493 113 3PX 0.17849 -0.00020 -0.28553 -0.24427 -0.66029 114 3PY -0.00038 0.51185 -0.00031 0.00014 -0.00014 115 3PZ 0.35671 -0.00053 -1.09103 -0.39906 0.46911 116 4XX -0.00248 0.00000 -0.00338 -0.00691 0.01579 117 4YY 0.00944 -0.00001 -0.00478 0.00668 0.00932 118 4ZZ -0.00309 0.00000 0.00819 -0.00363 -0.01766 119 4XY 0.00001 -0.01324 0.00001 0.00000 0.00000 120 4XZ 0.00537 -0.00001 -0.00771 -0.00051 -0.01195 121 4YZ -0.00001 0.00807 -0.00001 0.00000 0.00000 122 16 C 1S -0.02120 -0.02738 0.02075 -0.01731 0.04301 123 2S 0.02515 0.04252 -0.03570 0.03955 -0.05438 124 2PX -0.12094 0.09876 0.00911 -0.09302 0.01686 125 2PY -0.00869 0.01009 0.05545 -0.04544 0.10255 126 2PZ 0.16112 -0.05952 0.03301 0.09168 0.04332 127 3S 0.21084 0.33487 -0.28837 0.16542 -0.81970 128 3PX -0.35963 0.27949 0.01161 -0.20656 0.05413 129 3PY -0.10552 -0.11287 0.09447 -0.06274 0.41614 130 3PZ 0.38974 -0.26557 0.08965 0.18691 0.11591 131 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 132 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 133 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 134 4XY -0.00771 -0.00446 -0.00419 -0.01254 0.00309 135 4XZ 0.01025 -0.00108 -0.00210 0.00986 -0.01423 136 4YZ 0.02215 0.00517 -0.00051 0.01222 0.00690 137 17 C 1S -0.02122 0.02743 0.02070 -0.01729 0.04297 138 2S 0.02517 -0.04260 -0.03562 0.03952 -0.05431 139 2PX -0.12069 -0.09869 0.00926 -0.09304 0.01688 140 2PY 0.00865 0.00995 -0.05546 0.04543 -0.10255 141 2PZ 0.16118 0.05955 0.03290 0.09174 0.04322 142 3S 0.21116 -0.33559 -0.28774 0.16519 -0.81914 143 3PX -0.35914 -0.27934 0.01210 -0.20669 0.05434 144 3PY 0.10527 -0.11317 -0.09431 0.06261 -0.41609 145 3PZ 0.38981 0.26565 0.08917 0.18715 0.11551 146 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 147 4YY 0.00762 0.01122 0.00106 0.00395 -0.00580 148 4ZZ -0.00236 0.00078 0.00287 0.00047 0.00628 149 4XY 0.00772 -0.00446 0.00419 0.01254 -0.00308 150 4XZ 0.01025 0.00106 -0.00210 0.00986 -0.01423 151 4YZ -0.02215 0.00518 0.00050 -0.01221 -0.00691 152 18 H 1S -0.04093 0.00004 0.06372 -0.01902 -0.02196 153 2S -0.43842 0.00072 1.33725 0.40831 -0.24622 154 19 H 1S 0.04300 -0.00060 0.02144 0.03365 0.07036 155 2S 0.40012 -0.48670 0.35904 0.12569 0.82477 156 20 H 1S 0.04302 0.00063 0.02143 0.03366 0.07034 157 2S 0.40007 0.48737 0.35818 0.12606 0.82412 158 21 H 1S -0.00238 -0.00002 -0.04745 -0.03544 0.00265 159 2S 0.48073 -0.00069 -1.27555 -0.69299 0.15234 160 22 O 1S 0.04132 -0.02957 0.00053 0.02128 -0.06014 161 2S -0.06300 0.02369 -0.00530 -0.03269 0.07900 162 2PX -0.14663 -0.09034 0.05087 -0.07105 -0.00156 163 2PY -0.05489 0.04949 -0.02091 -0.03343 0.15636 164 2PZ 0.06713 0.00660 0.04649 0.10618 -0.04967 165 3S -0.52650 0.45481 -0.01352 -0.27133 0.82237 166 3PX -0.28349 -0.11351 0.10748 -0.12222 0.00574 167 3PY -0.13716 0.13202 -0.05288 -0.05439 0.33438 168 3PZ 0.11171 0.02675 0.11796 0.18273 -0.11774 169 4XX 0.01230 -0.01950 -0.00115 0.01186 -0.02083 170 4YY 0.00955 -0.01027 0.00077 0.00215 -0.01447 171 4ZZ 0.01411 -0.01685 -0.00634 0.00637 -0.02862 172 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01101 173 4XZ 0.00268 0.00321 0.00602 -0.00124 -0.00632 174 4YZ 0.00644 -0.00313 -0.00906 -0.00286 -0.00411 175 23 O 1S 0.04127 0.02954 0.00048 0.02129 -0.06015 176 2S -0.06294 -0.02366 -0.00527 -0.03269 0.07900 177 2PX -0.14676 0.09045 0.05073 -0.07101 -0.00162 178 2PY 0.05483 0.04947 0.02084 0.03344 -0.15636 179 2PZ 0.06709 -0.00661 0.04651 0.10617 -0.04966 180 3S -0.52584 -0.45451 -0.01282 -0.27153 0.82261 181 3PX -0.28366 0.11373 0.10732 -0.12217 0.00568 182 3PY 0.13699 0.13200 0.05267 0.05443 -0.33443 183 3PZ 0.11166 -0.02671 0.11801 0.18271 -0.11774 184 4XX 0.01228 0.01949 -0.00118 0.01187 -0.02084 185 4YY 0.00954 0.01027 0.00075 0.00216 -0.01448 186 4ZZ 0.01408 0.01684 -0.00636 0.00637 -0.02862 187 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 188 4XZ 0.00268 -0.00320 0.00603 -0.00124 -0.00633 189 4YZ -0.00644 -0.00312 0.00907 0.00286 0.00412 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 0.08144 0.00855 -0.01365 0.00864 2 2S 0.01510 -0.15593 -0.01271 0.02853 -0.00949 3 2PX -0.01891 0.06567 0.04563 -0.03854 -0.11767 4 2PY 0.02537 0.03853 0.02354 -0.10028 -0.06334 5 2PZ -0.03707 -0.07642 -0.03240 0.08891 0.09224 6 3S 0.07323 -0.80290 -0.24626 0.49674 -0.28699 7 3PX -0.09669 0.45274 0.04787 -0.26801 -0.33950 8 3PY 0.04510 0.40559 0.14589 -0.40158 -0.32152 9 3PZ -0.02036 -0.68203 -0.06227 0.40307 0.48548 10 4XX -0.00275 -0.00136 0.00256 -0.00213 0.00235 11 4YY -0.00810 0.01527 -0.00033 -0.00942 0.00662 12 4ZZ 0.00073 0.00357 -0.00317 0.01523 -0.00876 13 4XY 0.00094 -0.00451 -0.00132 -0.00575 0.00487 14 4XZ 0.00206 0.00025 0.00112 -0.00851 -0.00105 15 4YZ -0.00087 0.00605 0.00086 -0.00940 -0.00366 16 2 C 1S 0.01357 -0.08144 0.00853 -0.01340 -0.00900 17 2S -0.01510 0.15594 -0.01268 0.02825 0.01021 18 2PX 0.01892 -0.06569 0.04563 -0.04148 0.11662 19 2PY 0.02536 0.03853 -0.02355 0.10195 -0.06074 20 2PZ 0.03702 0.07641 -0.03237 0.09110 -0.08999 21 3S -0.07325 0.80298 -0.24600 0.48875 0.29983 22 3PX 0.09678 -0.45271 0.04777 -0.27626 0.33258 23 3PY 0.04508 0.40561 -0.14587 0.40997 -0.31107 24 3PZ 0.02023 0.68199 -0.06207 0.41473 -0.47525 25 4XX 0.00275 0.00136 0.00256 -0.00207 -0.00240 26 4YY 0.00810 -0.01527 -0.00033 -0.00923 -0.00686 27 4ZZ -0.00074 -0.00357 -0.00316 0.01499 0.00914 28 4XY 0.00094 -0.00451 0.00132 0.00563 0.00502 29 4XZ -0.00206 -0.00025 0.00112 -0.00852 0.00083 30 4YZ -0.00086 0.00605 -0.00086 0.00948 -0.00342 31 3 C 1S -0.00057 0.05802 -0.01863 -0.03463 -0.01168 32 2S 0.01446 -0.11048 0.02461 0.04137 0.03809 33 2PX 0.00343 0.02137 0.01888 0.15805 -0.02734 34 2PY 0.07825 -0.07859 0.04652 -0.20913 -0.05725 35 2PZ 0.04759 -0.00389 -0.00186 -0.12840 -0.03777 36 3S -0.01052 -0.53229 0.30046 0.60567 -0.07729 37 3PX -0.26927 0.18459 -0.08921 0.65802 -0.02711 38 3PY 0.34010 -0.71462 0.20162 -1.01953 -0.15293 39 3PZ 0.01910 -0.06266 0.07268 -0.58980 -0.44544 40 4XX 0.00408 0.00397 -0.00437 -0.00474 0.00314 41 4YY -0.00064 -0.00246 -0.00223 -0.00068 -0.00228 42 4ZZ -0.00293 0.01010 0.00200 0.00089 -0.00223 43 4XY -0.00897 0.00172 0.00236 0.00642 0.00672 44 4XZ 0.00161 -0.00982 0.00093 -0.00057 -0.00080 45 4YZ 0.00412 -0.00893 -0.00325 -0.00328 -0.02067 46 4 C 1S 0.00059 -0.05802 -0.01864 -0.03495 0.01081 47 2S -0.01448 0.11048 0.02461 0.04236 -0.03703 48 2PX -0.00347 -0.02138 0.01888 0.15732 0.03137 49 2PY 0.07824 -0.07859 -0.04655 0.21057 -0.05192 50 2PZ -0.04758 0.00389 -0.00183 -0.12939 0.03445 51 3S 0.01015 0.53215 0.30048 0.60438 0.09242 52 3PX 0.26913 -0.18458 -0.08920 0.65717 0.04395 53 3PY 0.34003 -0.71467 -0.20176 1.02330 -0.12701 54 3PZ -0.01900 0.06258 0.07273 -0.60098 0.43010 55 4XX -0.00408 -0.00397 -0.00437 -0.00466 -0.00326 56 4YY 0.00064 0.00246 -0.00223 -0.00072 0.00227 57 4ZZ 0.00293 -0.01010 0.00200 0.00081 0.00226 58 4XY -0.00897 0.00172 -0.00236 -0.00657 0.00656 59 4XZ -0.00161 0.00982 0.00094 -0.00058 0.00079 60 4YZ 0.00412 -0.00893 0.00325 0.00380 -0.02058 61 5 H 1S 0.00210 0.04002 -0.00956 0.03925 -0.01387 62 2S 0.01998 1.34341 0.25791 -0.76421 -0.68337 63 6 H 1S -0.00209 -0.04002 -0.00956 0.03886 0.01487 64 2S -0.01981 -1.34340 0.25759 -0.78082 0.66372 65 7 H 1S 0.00845 0.03282 -0.01908 0.00893 -0.02676 66 2S -0.36714 1.00399 -0.35745 0.93247 0.07710 67 8 H 1S -0.00845 -0.03282 -0.01911 0.00834 0.02698 68 2S 0.36721 -1.00400 -0.35764 0.93418 -0.05331 69 9 C 1S -0.09119 -0.02792 -0.00939 0.04380 0.05532 70 2S 0.06291 0.07104 0.00255 -0.02747 -0.06332 71 2PX 0.17534 0.00052 0.02549 0.09712 0.20274 72 2PY -0.03143 0.07778 0.01901 -0.04060 0.25369 73 2PZ 0.05794 -0.00878 -0.05155 -0.06879 0.02284 74 3S 1.81752 0.05415 0.24807 -0.97383 -0.91699 75 3PX 0.49522 0.16653 -0.04081 0.63314 0.81902 76 3PY -0.46495 0.46366 0.02939 -0.24759 1.08433 77 3PZ 0.37411 -0.19100 -0.10854 -0.64565 0.05482 78 4XX -0.00349 -0.00390 0.00460 0.01002 -0.00588 79 4YY -0.01318 -0.00021 -0.00162 -0.00198 0.02272 80 4ZZ -0.00485 -0.00575 -0.00570 0.00025 -0.00880 81 4XY 0.00358 0.00078 -0.00327 -0.00848 0.00637 82 4XZ 0.00232 0.00509 0.00017 -0.02490 -0.00682 83 4YZ 0.00325 -0.00259 0.00857 0.01166 -0.00205 84 10 H 1S 0.00073 -0.02879 -0.03634 -0.07031 -0.02683 85 2S -0.04343 -0.42276 -0.30449 -0.11895 0.14937 86 11 H 1S -0.00807 -0.01987 0.01887 -0.04094 -0.04975 87 2S -1.16686 -0.37625 -0.02343 -0.12414 -0.96558 88 12 C 1S 0.09117 0.02792 -0.00939 0.04522 -0.05418 89 2S -0.06291 -0.07104 0.00254 -0.02909 0.06259 90 2PX -0.17533 -0.00053 0.02545 0.10240 -0.20023 91 2PY -0.03148 0.07779 -0.01903 0.03440 0.25462 92 2PZ -0.05800 0.00879 -0.05161 -0.06794 -0.02463 93 3S -1.81714 -0.05414 0.24811 -0.99742 0.89172 94 3PX -0.49525 -0.16662 -0.04102 0.65469 -0.80275 95 3PY -0.46519 0.46365 -0.02944 0.22084 1.09024 96 3PZ -0.37411 0.19098 -0.10876 -0.64314 -0.07140 97 4XX 0.00349 0.00390 0.00459 0.00989 0.00612 98 4YY 0.01318 0.00021 -0.00162 -0.00142 -0.02276 99 4ZZ 0.00484 0.00575 -0.00570 0.00003 0.00881 100 4XY 0.00358 0.00078 0.00328 0.00831 0.00659 101 4XZ -0.00232 -0.00509 0.00018 -0.02507 0.00619 102 4YZ 0.00325 -0.00258 -0.00857 -0.01161 -0.00235 103 13 H 1S 0.00809 0.01986 0.01888 -0.04218 0.04868 104 2S 1.16687 0.37620 -0.02314 -0.14912 0.96211 105 14 H 1S -0.00074 0.02880 -0.03635 -0.07090 0.02502 106 2S 0.04319 0.42283 -0.30480 -0.11337 -0.15217 107 15 C 1S 0.00001 0.00001 -0.11819 -0.00800 -0.00010 108 2S -0.00001 -0.00002 0.18984 0.02423 0.00030 109 2PX -0.00002 -0.00004 0.23624 0.03426 0.00044 110 2PY 0.02593 -0.03024 -0.00002 0.00077 -0.05933 111 2PZ 0.00001 0.00001 0.00887 -0.04428 -0.00057 112 3S -0.00007 -0.00017 1.61125 0.09503 0.00116 113 3PX -0.00007 -0.00012 0.92951 0.05222 0.00066 114 3PY -0.01408 -0.21544 -0.00006 0.00253 -0.20288 115 3PZ 0.00004 0.00004 -0.10511 -0.11776 -0.00152 116 4XX 0.00000 0.00000 -0.00114 0.00294 0.00004 117 4YY 0.00000 0.00000 -0.02811 -0.00801 -0.00010 118 4ZZ 0.00000 0.00000 0.02831 0.00730 0.00009 119 4XY 0.00037 0.00227 0.00000 -0.00007 0.00526 120 4XZ 0.00000 0.00000 0.01327 0.00177 0.00002 121 4YZ -0.00531 -0.00119 0.00000 -0.00001 0.00037 122 16 C 1S -0.05190 0.00385 0.04857 0.01466 0.01224 123 2S 0.07143 -0.03029 -0.09900 -0.03088 -0.03581 124 2PX -0.05300 -0.04202 0.06705 0.04111 0.03010 125 2PY -0.01394 0.02034 0.14945 0.03553 0.03148 126 2PZ -0.14407 -0.00065 0.03284 -0.03422 0.03660 127 3S 0.84133 0.21165 -0.67258 -0.15566 -0.05677 128 3PX 0.08803 -0.06383 0.07670 -0.00582 0.09246 129 3PY -0.06112 0.31894 0.25521 0.03962 0.19895 130 3PZ -0.42810 0.03401 0.02946 -0.02997 0.11170 131 4XX -0.00322 0.00274 0.00243 0.00299 0.00197 132 4YY -0.01198 0.00214 0.00277 -0.00132 -0.00173 133 4ZZ -0.00083 -0.00234 0.00044 0.00118 -0.00061 134 4XY 0.00185 0.00137 0.01313 0.00718 0.00082 135 4XZ 0.00345 -0.00008 -0.00096 -0.00139 -0.00573 136 4YZ 0.00719 -0.00171 -0.00855 -0.00368 -0.00263 137 17 C 1S 0.05192 -0.00386 0.04855 0.01503 -0.01187 138 2S -0.07146 0.03031 -0.09895 -0.03188 0.03504 139 2PX 0.05302 0.04202 0.06704 0.04194 -0.02903 140 2PY -0.01399 0.02036 -0.14943 -0.03631 0.03058 141 2PZ 0.14407 0.00063 0.03276 -0.03311 -0.03751 142 3S -0.84158 -0.21160 -0.67229 -0.15815 0.05299 143 3PX -0.08795 0.06386 0.07676 -0.00367 -0.09252 144 3PY -0.06129 0.31896 -0.25515 -0.04447 0.19799 145 3PZ 0.42812 -0.03399 0.02923 -0.02644 -0.11247 146 4XX 0.00322 -0.00275 0.00243 0.00305 -0.00189 147 4YY 0.01197 -0.00214 0.00277 -0.00135 0.00170 148 4ZZ 0.00084 0.00234 0.00044 0.00116 0.00064 149 4XY 0.00185 0.00137 -0.01313 -0.00720 0.00064 150 4XZ -0.00345 0.00008 -0.00096 -0.00155 0.00569 151 4YZ 0.00719 -0.00171 0.00855 0.00375 -0.00253 152 18 H 1S 0.00000 -0.00001 0.04827 0.02839 0.00036 153 2S -0.00002 0.00000 -0.49719 0.11689 0.00151 154 19 H 1S -0.02919 0.00182 -0.02290 -0.00275 0.01251 155 2S -0.86394 0.15940 0.60058 0.08108 0.27236 156 20 H 1S 0.02920 -0.00181 -0.02291 -0.00238 -0.01258 157 2S 0.86419 -0.15946 0.60019 0.08903 -0.27051 158 21 H 1S 0.00000 0.00000 0.04472 0.00891 0.00012 159 2S 0.00001 0.00001 0.01739 -0.08204 -0.00103 160 22 O 1S 0.00301 0.00577 0.03323 -0.00517 0.00173 161 2S -0.00955 -0.00168 -0.03136 0.02442 0.00516 162 2PX -0.00777 0.03862 0.16268 0.06608 0.05303 163 2PY -0.02378 -0.01748 -0.21560 -0.02114 -0.01332 164 2PZ 0.04719 -0.01212 -0.13280 -0.01001 -0.03876 165 3S -0.00447 -0.11733 -0.53492 0.00097 -0.04984 166 3PX 0.00151 0.06963 0.31832 0.08476 0.08273 167 3PY -0.00396 -0.06785 -0.47991 -0.03347 -0.04661 168 3PZ 0.07384 -0.01842 -0.23589 -0.02459 -0.07589 169 4XX -0.00325 0.00254 0.00765 -0.00210 0.00449 170 4YY -0.00283 -0.00025 0.01361 0.00673 0.00190 171 4ZZ 0.00685 0.00603 0.01907 0.00283 0.00115 172 4XY 0.00372 0.00213 -0.00368 -0.00089 0.00089 173 4XZ -0.00372 -0.00093 0.01160 0.00225 0.00078 174 4YZ -0.00212 -0.00105 0.00748 0.00186 -0.00033 175 23 O 1S -0.00302 -0.00578 0.03322 -0.00513 -0.00187 176 2S 0.00957 0.00170 -0.03137 0.02457 -0.00454 177 2PX 0.00778 -0.03865 0.16265 0.06742 -0.05133 178 2PY -0.02381 -0.01754 0.21562 0.02143 -0.01279 179 2PZ -0.04722 0.01213 -0.13274 -0.01105 0.03849 180 3S 0.00469 0.11753 -0.53483 -0.00041 0.04988 181 3PX -0.00148 -0.06967 0.31829 0.08675 -0.08056 182 3PY -0.00403 -0.06799 0.47990 0.03462 -0.04580 183 3PZ -0.07389 0.01842 -0.23579 -0.02655 0.07525 184 4XX 0.00325 -0.00254 0.00765 -0.00198 -0.00455 185 4YY 0.00282 0.00024 0.01361 0.00679 -0.00173 186 4ZZ -0.00685 -0.00603 0.01907 0.00286 -0.00108 187 4XY 0.00372 0.00213 0.00367 0.00087 0.00092 188 4XZ 0.00372 0.00092 0.01160 0.00228 -0.00073 189 4YZ -0.00211 -0.00105 -0.00748 -0.00185 -0.00038 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01995 -0.04520 -0.06141 -0.01582 -0.01481 2 2S -0.01985 0.05052 0.04012 0.03191 0.00785 3 2PX 0.03739 -0.06467 0.03425 0.03044 -0.01096 4 2PY -0.06453 0.19069 -0.04312 0.01174 -0.02407 5 2PZ -0.10273 -0.02046 -0.14398 -0.04150 -0.04374 6 3S -0.47157 1.31493 2.01109 0.39170 0.65586 7 3PX 0.21295 -0.24043 0.29176 0.08910 0.06454 8 3PY -0.25119 1.30142 -0.74362 0.15888 0.23447 9 3PZ -0.44780 0.07428 -1.18443 -0.20505 -0.43587 10 4XX -0.00195 0.00435 0.00309 -0.00270 -0.00744 11 4YY 0.01176 -0.02229 0.00823 -0.00181 0.00672 12 4ZZ -0.00580 0.01555 -0.02129 0.00652 0.00175 13 4XY -0.00185 -0.00179 0.01163 -0.00157 0.00108 14 4XZ 0.00624 -0.01613 -0.00158 0.00120 -0.01036 15 4YZ 0.00580 -0.00177 -0.03135 -0.00042 0.00211 16 2 C 1S -0.01997 0.04514 -0.06144 0.01581 0.01481 17 2S 0.01988 -0.05048 0.04016 -0.03189 -0.00786 18 2PX -0.03745 0.06470 0.03416 -0.03042 0.01095 19 2PY -0.06440 0.19072 0.04295 0.01174 -0.02406 20 2PZ 0.10287 0.02034 -0.14399 0.04147 0.04373 21 3S 0.47227 -1.31333 2.01206 -0.39125 -0.65579 22 3PX -0.21331 0.24069 0.29142 -0.08903 -0.06449 23 3PY -0.25062 1.30201 0.74246 0.15905 0.23448 24 3PZ 0.44839 -0.07517 -1.18422 0.20479 0.43584 25 4XX 0.00195 -0.00435 0.00310 0.00270 0.00744 26 4YY -0.01178 0.02230 0.00821 0.00181 -0.00673 27 4ZZ 0.00582 -0.01557 -0.02128 -0.00653 -0.00175 28 4XY -0.00184 -0.00179 -0.01163 -0.00157 0.00108 29 4XZ -0.00625 0.01613 -0.00159 -0.00120 0.01036 30 4YZ 0.00581 -0.00174 0.03136 -0.00041 0.00212 31 3 C 1S -0.02262 0.05273 0.05186 -0.01301 -0.00627 32 2S 0.02688 -0.06035 -0.04466 -0.01096 -0.06161 33 2PX 0.01670 -0.16497 0.06294 0.05348 -0.00466 34 2PY -0.02367 0.03931 0.12538 0.02928 0.00238 35 2PZ -0.05215 0.02388 -0.22905 0.01012 -0.01484 36 3S 0.62030 -1.30342 -1.51893 0.39109 0.48299 37 3PX -0.00384 -0.63307 0.41289 0.01000 -0.00148 38 3PY -0.09913 0.09468 0.87550 -0.10803 -0.31425 39 3PZ -0.12190 0.28292 -1.42309 0.09588 0.19164 40 4XX 0.00045 0.00791 -0.00035 0.01061 0.00651 41 4YY 0.01373 -0.01972 -0.00194 -0.00875 -0.00471 42 4ZZ -0.01530 0.01836 0.00955 -0.00543 -0.00785 43 4XY -0.01026 -0.00892 0.00473 -0.01042 0.01102 44 4XZ 0.00452 -0.01094 0.00360 0.00040 0.00052 45 4YZ 0.00072 0.01669 -0.01763 0.00294 0.00668 46 4 C 1S 0.02258 -0.05269 0.05190 0.01302 0.00627 47 2S -0.02685 0.06032 -0.04470 0.01094 0.06160 48 2PX -0.01652 0.16503 0.06283 -0.05347 0.00464 49 2PY -0.02333 0.03923 -0.12540 0.02926 0.00236 50 2PZ 0.05196 -0.02405 -0.22903 -0.01017 0.01484 51 3S -0.61977 1.30217 -1.52013 -0.39150 -0.48304 52 3PX 0.00464 0.63345 0.41246 -0.00990 0.00149 53 3PY -0.09758 0.09405 -0.87555 -0.10823 -0.31430 54 3PZ 0.12115 -0.28398 -1.42308 -0.09619 -0.19171 55 4XX -0.00045 -0.00791 -0.00034 -0.01061 -0.00651 56 4YY -0.01374 0.01971 -0.00196 0.00875 0.00471 57 4ZZ 0.01529 -0.01835 0.00957 0.00543 0.00785 58 4XY -0.01027 -0.00893 -0.00473 -0.01042 0.01102 59 4XZ -0.00452 0.01095 0.00359 -0.00040 -0.00052 60 4YZ 0.00072 0.01671 0.01762 0.00294 0.00668 61 5 H 1S -0.02291 0.06794 0.08766 -0.00284 0.02645 62 2S 0.45902 0.17260 0.19507 0.12662 0.18597 63 6 H 1S 0.02296 -0.06788 0.08772 0.00285 -0.02645 64 2S -0.46014 -0.17244 0.19516 -0.12658 -0.18596 65 7 H 1S 0.06994 -0.07949 -0.02796 -0.03990 -0.00380 66 2S 0.00841 0.10505 -0.41954 -0.12471 0.15013 67 8 H 1S -0.06993 0.07946 -0.02805 0.03989 0.00381 68 2S -0.00682 -0.10529 -0.41948 0.12464 -0.15019 69 9 C 1S 0.01096 -0.01792 0.01192 0.00336 -0.00384 70 2S -0.00010 0.02395 -0.00977 0.00579 0.01644 71 2PX 0.12729 -0.09748 0.00804 -0.07064 -0.00514 72 2PY -0.19874 0.14027 -0.07231 -0.04719 0.02480 73 2PZ 0.18131 0.24949 -0.03190 0.02270 -0.02770 74 3S -0.25357 0.26991 -0.49719 -0.19218 -0.07190 75 3PX 0.65404 -0.41282 0.11306 -0.05737 -0.02042 76 3PY -0.70995 0.52206 -0.29507 -0.22125 0.12656 77 3PZ 0.61542 1.00783 0.12881 0.02513 -0.17226 78 4XX 0.00762 0.00338 -0.00197 -0.01236 -0.00457 79 4YY -0.01257 0.00851 0.01260 -0.00219 0.00102 80 4ZZ 0.01054 -0.01303 -0.01020 0.01119 -0.00075 81 4XY 0.00378 -0.00260 -0.02351 -0.00267 0.00149 82 4XZ -0.00332 0.01072 0.00382 -0.00301 0.00017 83 4YZ 0.00446 0.00441 0.00493 0.00142 0.00077 84 10 H 1S 0.06261 -0.00501 -0.03234 0.04675 -0.00193 85 2S 1.30615 0.62470 0.18489 0.23524 -0.19377 86 11 H 1S -0.00581 0.01381 -0.04457 -0.02867 -0.01233 87 2S -0.47113 -0.15885 0.07169 0.25756 0.02319 88 12 C 1S -0.01090 0.01793 0.01191 -0.00336 0.00384 89 2S 0.00006 -0.02396 -0.00976 -0.00580 -0.01644 90 2PX -0.12708 0.09749 0.00800 0.07068 0.00512 91 2PY -0.19875 0.14033 0.07214 -0.04720 0.02482 92 2PZ -0.18136 -0.24951 -0.03170 -0.02267 0.02769 93 3S 0.25222 -0.27043 -0.49709 0.19211 0.07191 94 3PX -0.65296 0.41296 0.11288 0.05741 0.02038 95 3PY -0.70980 0.52230 0.29450 -0.22118 0.12656 96 3PZ -0.61616 -1.00771 0.12970 -0.02505 0.17228 97 4XX -0.00761 -0.00337 -0.00197 0.01236 0.00457 98 4YY 0.01256 -0.00850 0.01262 0.00219 -0.00102 99 4ZZ -0.01054 0.01301 -0.01022 -0.01119 0.00075 100 4XY 0.00379 -0.00257 0.02351 -0.00266 0.00149 101 4XZ 0.00329 -0.01072 0.00383 0.00301 -0.00017 102 4YZ 0.00445 0.00441 -0.00493 0.00142 0.00077 103 13 H 1S 0.00575 -0.01388 -0.04456 0.02867 0.01232 104 2S 0.47090 0.15899 0.07134 -0.25759 -0.02318 105 14 H 1S -0.06268 0.00501 -0.03236 -0.04677 0.00194 106 2S -1.30607 -0.62449 0.18545 -0.23514 0.19379 107 15 C 1S 0.00001 0.00000 -0.00291 0.00000 0.00000 108 2S -0.00001 -0.00001 -0.00490 -0.00001 0.00000 109 2PX 0.00001 0.00000 0.00337 0.00000 -0.00001 110 2PY -0.02140 0.00190 0.00001 -0.03257 -0.34541 111 2PZ -0.00002 0.00000 -0.00929 0.00000 -0.00002 112 3S -0.00008 0.00001 0.02545 0.00001 0.00000 113 3PX -0.00003 0.00002 0.04979 0.00000 0.00000 114 3PY 0.08067 0.01692 0.00012 -0.94182 0.13291 115 3PZ -0.00005 -0.00001 -0.02528 -0.00007 0.00001 116 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 119 4XY -0.00121 0.00071 0.00000 0.01231 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ 0.00467 -0.00091 0.00000 0.00449 -0.00612 122 16 C 1S 0.04397 0.01573 -0.00554 -0.01645 0.10929 123 2S -0.08046 -0.02063 0.02753 -0.02446 -0.10566 124 2PX 0.05159 0.03566 -0.00342 0.14072 0.11457 125 2PY -0.00206 -0.01256 0.01332 0.23686 -0.16473 126 2PZ 0.11185 0.08272 -0.03873 -0.09509 -0.24876 127 3S -0.76704 -0.31114 0.13424 1.23604 -2.60525 128 3PX -0.10683 -0.13948 0.05300 0.67962 1.08493 129 3PY -0.16426 -0.05992 -0.08689 1.77554 -1.84309 130 3PZ 0.44613 0.23756 -0.00802 -0.36190 -1.04333 131 4XX 0.00363 0.00040 0.00157 0.00173 -0.01134 132 4YY 0.00763 0.00533 0.00593 -0.02372 0.02631 133 4ZZ -0.00131 0.00168 -0.00284 0.00711 -0.00871 134 4XY -0.00036 0.00088 -0.00608 -0.00492 0.00248 135 4XZ -0.00694 -0.00197 -0.00531 -0.01626 -0.01081 136 4YZ -0.00414 -0.00114 -0.00177 -0.00045 0.00496 137 17 C 1S -0.04398 -0.01575 -0.00553 0.01645 -0.10929 138 2S 0.08045 0.02067 0.02750 0.02448 0.10566 139 2PX -0.05161 -0.03570 -0.00335 -0.14076 -0.11453 140 2PY -0.00201 -0.01254 -0.01336 0.23687 -0.16476 141 2PZ -0.11191 -0.08274 -0.03869 0.09512 0.24874 142 3S 0.76730 0.31140 0.13418 -1.23593 2.60529 143 3PX 0.10677 0.13950 0.05308 -0.67962 -1.08492 144 3PY -0.16409 -0.05975 0.08656 1.77555 -1.84319 145 3PZ -0.44627 -0.23760 -0.00794 0.36208 1.04318 146 4XX -0.00363 -0.00040 0.00157 -0.00172 0.01134 147 4YY -0.00764 -0.00533 0.00593 0.02372 -0.02631 148 4ZZ 0.00130 -0.00168 -0.00284 -0.00712 0.00871 149 4XY -0.00036 0.00089 0.00608 -0.00492 0.00248 150 4XZ 0.00694 0.00197 -0.00531 0.01626 0.01081 151 4YZ -0.00413 -0.00114 0.00177 -0.00045 0.00496 152 18 H 1S 0.00001 0.00000 0.00405 0.00000 0.00000 153 2S 0.00010 0.00001 0.02603 0.00001 0.00000 154 19 H 1S 0.03617 0.02344 0.00050 0.04909 0.07989 155 2S 0.69413 0.35885 -0.21839 0.30144 -1.11714 156 20 H 1S -0.03619 -0.02345 0.00053 -0.04910 -0.07987 157 2S -0.69450 -0.35919 -0.21803 -0.30157 1.11709 158 21 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 159 2S -0.00002 0.00000 0.00359 -0.00001 0.00000 160 22 O 1S -0.00148 0.00156 0.00071 -0.02052 -0.03944 161 2S 0.01866 0.01698 -0.00103 0.05547 0.02453 162 2PX 0.00888 0.00540 0.00412 0.21011 0.19610 163 2PY 0.03113 -0.00189 -0.01644 -0.07453 0.00620 164 2PZ -0.03825 -0.00242 -0.01074 -0.13828 -0.12039 165 3S -0.05971 -0.10215 -0.02474 0.19573 0.93444 166 3PX -0.05483 -0.04175 -0.00470 0.50966 0.38660 167 3PY 0.02177 0.00086 0.00418 -0.20639 0.29362 168 3PZ -0.02749 0.00811 -0.00101 -0.33753 -0.26316 169 4XX 0.00186 0.00650 -0.00257 0.00338 -0.01617 170 4YY 0.00868 0.00745 0.00171 -0.00974 -0.00150 171 4ZZ -0.00262 0.00356 0.00178 0.00277 -0.02686 172 4XY -0.00533 0.00117 0.00084 0.02203 -0.02847 173 4XZ 0.00537 0.00134 0.00106 0.00176 -0.01163 174 4YZ 0.00365 0.00513 -0.00050 -0.01349 0.00895 175 23 O 1S 0.00148 -0.00156 0.00070 0.02052 0.03944 176 2S -0.01864 -0.01699 -0.00100 -0.05548 -0.02452 177 2PX -0.00886 -0.00541 0.00419 -0.21013 -0.19609 178 2PY 0.03112 -0.00188 0.01646 -0.07454 0.00618 179 2PZ 0.03829 0.00244 -0.01079 0.13829 0.12039 180 3S 0.05970 0.10209 -0.02475 -0.19576 -0.93448 181 3PX 0.05483 0.04171 -0.00459 -0.50968 -0.38661 182 3PY 0.02174 0.00086 -0.00414 -0.20643 0.29359 183 3PZ 0.02756 -0.00808 -0.00110 0.33754 0.26321 184 4XX -0.00186 -0.00650 -0.00257 -0.00338 0.01617 185 4YY -0.00868 -0.00745 0.00171 0.00974 0.00150 186 4ZZ 0.00263 -0.00356 0.00178 -0.00277 0.02686 187 4XY -0.00533 0.00117 -0.00085 0.02203 -0.02847 188 4XZ -0.00538 -0.00134 0.00107 -0.00176 0.01163 189 4YZ 0.00365 0.00513 0.00050 -0.01348 0.00894 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 -0.00822 -0.03934 -0.01126 -0.00341 2 2S 0.02614 -0.05821 0.01504 -0.16098 -0.30051 3 2PX 0.08714 0.17995 0.01938 0.17621 -0.01682 4 2PY 0.17881 0.04523 -0.21606 -0.25569 0.10618 5 2PZ -0.06272 0.12362 -0.19490 -0.07009 0.17615 6 3S 3.40747 0.14680 1.77288 0.41983 0.32160 7 3PX 0.60492 -0.14815 0.49515 -0.19997 0.03211 8 3PY 2.40443 -0.16077 -1.52085 0.30147 -0.17423 9 3PZ -1.28354 -0.14765 -2.38740 0.03336 -0.18729 10 4XX 0.00366 0.00115 0.00033 0.00930 0.00716 11 4YY -0.01032 0.00334 0.02147 -0.05328 -0.02521 12 4ZZ 0.00674 -0.02075 -0.01181 0.00061 -0.04693 13 4XY -0.00265 0.00772 -0.00232 -0.00505 0.00580 14 4XZ -0.00371 0.00284 -0.00767 0.00928 0.02640 15 4YZ 0.01067 -0.01670 0.00624 0.02106 -0.00616 16 2 C 1S 0.09086 -0.00823 0.03934 -0.01128 -0.00341 17 2S -0.02618 -0.05819 -0.01512 -0.16096 -0.30051 18 2PX -0.08716 0.17997 -0.01928 0.17621 -0.01689 19 2PY 0.17882 -0.04521 -0.21590 0.25581 -0.10622 20 2PZ 0.06273 0.12357 0.19484 -0.07020 0.17616 21 3S -3.40736 0.14691 -1.77273 0.42097 0.32142 22 3PX -0.60477 -0.14811 -0.49527 -0.19964 0.03210 23 3PY 2.40440 0.16111 -1.52117 -0.30074 0.17395 24 3PZ 1.28361 -0.14791 2.38746 0.03194 -0.18697 25 4XX -0.00366 0.00116 -0.00032 0.00930 0.00716 26 4YY 0.01032 0.00334 -0.02151 -0.05326 -0.02521 27 4ZZ -0.00674 -0.02075 0.01182 0.00060 -0.04692 28 4XY -0.00265 -0.00772 -0.00231 0.00504 -0.00581 29 4XZ 0.00371 0.00284 0.00767 0.00928 0.02640 30 4YZ 0.01068 0.01670 0.00622 -0.02106 0.00616 31 3 C 1S -0.07624 0.00677 -0.04853 0.01038 -0.00190 32 2S 0.06356 -0.11354 -0.00603 0.03890 -0.02979 33 2PX 0.08875 0.10274 -0.12974 -0.14263 0.01780 34 2PY -0.12638 0.06459 -0.06710 -0.04984 -0.03007 35 2PZ -0.16754 -0.08948 0.11066 0.09104 -0.30091 36 3S 2.15776 -0.01113 2.35282 -0.27953 -0.19070 37 3PX 0.72265 -0.04378 -0.78389 0.34855 -0.10217 38 3PY -1.79903 -0.04509 -1.08205 0.25077 0.14247 39 3PZ -0.25994 0.15691 2.28335 -0.26736 0.48239 40 4XX -0.00392 -0.01018 0.01327 -0.00327 0.02659 41 4YY -0.00238 0.00729 0.00984 -0.00007 -0.00480 42 4ZZ 0.01308 -0.00746 -0.02339 0.01634 -0.01567 43 4XY 0.00539 0.00749 -0.00469 0.01586 -0.01495 44 4XZ -0.00925 0.01511 -0.01108 0.01680 0.00322 45 4YZ 0.01644 0.01782 0.01281 -0.02505 0.02607 46 4 C 1S 0.07624 0.00677 0.04853 0.01035 -0.00190 47 2S -0.06356 -0.11356 0.00606 0.03889 -0.02978 48 2PX -0.08878 0.10272 0.12972 -0.14271 0.01790 49 2PY -0.12638 -0.06459 -0.06706 0.04989 0.03007 50 2PZ 0.16751 -0.08944 -0.11052 0.09109 -0.30094 51 3S -2.15784 -0.01085 -2.35289 -0.27813 -0.19092 52 3PX -0.72268 -0.04390 0.78422 0.34813 -0.10216 53 3PY -1.79911 0.04521 -1.08209 -0.25010 -0.14255 54 3PZ 0.25977 0.15728 -2.28350 -0.26606 0.48201 55 4XX 0.00392 -0.01018 -0.01328 -0.00326 0.02659 56 4YY 0.00238 0.00730 -0.00983 -0.00007 -0.00479 57 4ZZ -0.01308 -0.00747 0.02341 0.01633 -0.01567 58 4XY 0.00539 -0.00748 -0.00470 -0.01587 0.01495 59 4XZ 0.00925 0.01511 0.01109 0.01679 0.00322 60 4YZ 0.01644 -0.01783 0.01282 0.02504 -0.02606 61 5 H 1S -0.04303 -0.00057 -0.03509 -0.10837 -0.10301 62 2S 0.99324 -0.08100 0.48802 -0.02973 -0.04164 63 6 H 1S 0.04303 -0.00057 0.03503 -0.10838 -0.10300 64 2S -0.99324 -0.08097 -0.48806 -0.02939 -0.04167 65 7 H 1S -0.08706 0.05096 0.03838 -0.01640 -0.04427 66 2S 0.73445 0.00396 0.27728 -0.04355 -0.05322 67 8 H 1S 0.08707 0.05096 -0.03836 -0.01640 -0.04427 68 2S -0.73451 0.00397 -0.27731 -0.04336 -0.05323 69 9 C 1S 0.05513 -0.00113 0.01134 0.00269 0.00001 70 2S 0.01998 -0.05976 -0.00341 -0.03140 -0.02586 71 2PX 0.10089 0.13092 -0.11105 0.09589 -0.10963 72 2PY -0.03743 0.13587 0.20408 -0.18403 0.18493 73 2PZ -0.04932 0.07612 0.06176 -0.08312 -0.07396 74 3S -1.77130 0.12265 -0.10751 -0.00961 0.18518 75 3PX 1.19930 -0.12354 -0.31839 -0.10205 0.06925 76 3PY 0.28953 -0.11912 1.16081 0.16106 -0.20096 77 3PZ -1.29980 -0.12801 -0.01348 0.13430 0.09847 78 4XX 0.01214 0.02858 -0.02012 -0.00499 -0.00667 79 4YY -0.00252 -0.02827 0.00833 0.02648 -0.03810 80 4ZZ -0.00423 -0.01172 0.01227 -0.02124 0.04464 81 4XY 0.00208 0.01469 0.00866 0.00407 -0.02390 82 4XZ -0.02779 0.00251 -0.00735 0.01477 -0.02429 83 4YZ 0.00111 0.01623 -0.00118 -0.00476 -0.00336 84 10 H 1S -0.06897 -0.07659 0.05930 -0.02483 0.12950 85 2S -0.25755 -0.03264 -0.21482 0.05797 -0.04960 86 11 H 1S -0.04492 0.11383 -0.06257 0.00738 -0.11362 87 2S -0.28599 -0.09334 0.03035 -0.03073 0.04432 88 12 C 1S -0.05513 -0.00113 -0.01134 0.00270 0.00002 89 2S -0.01997 -0.05975 0.00338 -0.03141 -0.02586 90 2PX -0.10089 0.13091 0.11113 0.09584 -0.10959 91 2PY -0.03744 -0.13581 0.20414 0.18389 -0.18494 92 2PZ 0.04929 0.07617 -0.06184 -0.08309 -0.07395 93 3S 1.77133 0.12262 0.10756 -0.00966 0.18516 94 3PX -1.19950 -0.12361 0.31817 -0.10222 0.06935 95 3PY 0.28947 0.11891 1.16079 -0.16168 0.20119 96 3PZ 1.29964 -0.12799 0.01352 0.13427 0.09841 97 4XX -0.01215 0.02857 0.02013 -0.00501 -0.00667 98 4YY 0.00252 -0.02828 -0.00833 0.02649 -0.03809 99 4ZZ 0.00424 -0.01171 -0.01228 -0.02124 0.04463 100 4XY 0.00208 -0.01468 0.00867 -0.00408 0.02391 101 4XZ 0.02779 0.00252 0.00738 0.01477 -0.02431 102 4YZ 0.00110 -0.01623 -0.00117 0.00475 0.00337 103 13 H 1S 0.04496 0.11382 0.06261 0.00734 -0.11363 104 2S 0.28595 -0.09331 -0.03041 -0.03074 0.04431 105 14 H 1S 0.06893 -0.07655 -0.05931 -0.02480 0.12949 106 2S 0.25757 -0.03260 0.21481 0.05785 -0.04957 107 15 C 1S 0.00000 0.00507 0.00000 0.00298 0.01419 108 2S 0.00000 -0.28774 -0.00008 -0.24093 -0.11608 109 2PX -0.00001 -0.37679 -0.00014 -0.46275 -0.23485 110 2PY 0.07963 -0.00003 0.21610 -0.00008 0.00006 111 2PZ 0.00000 0.16373 0.00001 -0.04644 -0.07760 112 3S 0.00000 0.77692 0.00020 0.56223 0.14341 113 3PX 0.00001 0.81106 0.00033 1.06140 0.33913 114 3PY -0.00702 0.00006 -0.25588 0.00010 -0.00011 115 3PZ 0.00003 -0.35863 -0.00001 0.13598 0.27212 116 4XX 0.00000 -0.02731 0.00000 0.00532 0.01895 117 4YY 0.00000 0.04092 0.00001 0.01631 0.01107 118 4ZZ 0.00000 -0.00172 -0.00001 -0.02062 -0.01367 119 4XY -0.00517 0.00000 -0.01082 0.00000 0.00000 120 4XZ 0.00000 0.00234 0.00001 0.03194 0.00194 121 4YZ 0.00291 0.00000 -0.00304 0.00000 0.00000 122 16 C 1S -0.01374 -0.00813 -0.01266 0.00985 0.01874 123 2S 0.03209 -0.19206 0.08237 0.04564 -0.10560 124 2PX -0.05426 -0.08913 -0.13666 -0.15301 0.04681 125 2PY -0.01516 -0.31212 -0.03322 0.03257 0.15513 126 2PZ 0.00708 0.19943 0.03003 -0.18410 -0.25125 127 3S 0.22169 0.04026 -0.02823 -0.00036 0.07819 128 3PX 0.07282 0.10079 0.13432 0.26855 -0.00672 129 3PY 0.00496 0.39979 -0.15573 -0.11756 -0.13895 130 3PZ -0.00628 -0.28633 -0.04609 0.14219 0.28006 131 4XX 0.00092 0.01305 0.01044 0.01253 -0.01139 132 4YY 0.00052 -0.06762 0.00205 0.00047 -0.00391 133 4ZZ -0.00005 0.01001 -0.00933 0.00678 0.01965 134 4XY -0.00125 0.00023 -0.00384 -0.00750 0.01783 135 4XZ 0.00356 0.03392 0.00250 -0.01448 -0.01266 136 4YZ 0.00073 0.00279 0.00340 0.01020 -0.00186 137 17 C 1S 0.01374 -0.00813 0.01266 0.00985 0.01873 138 2S -0.03209 -0.19206 -0.08235 0.04568 -0.10561 139 2PX 0.05429 -0.08907 0.13658 -0.15309 0.04674 140 2PY -0.01518 0.31209 -0.03316 -0.03254 -0.15507 141 2PZ -0.00713 0.19946 -0.03009 -0.18407 -0.25126 142 3S -0.22172 0.04045 0.02821 -0.00048 0.07831 143 3PX -0.07280 0.10061 -0.13416 0.26866 -0.00653 144 3PY 0.00496 -0.39994 -0.15576 0.11772 0.13887 145 3PZ 0.00631 -0.28625 0.04609 0.14213 0.28011 146 4XX -0.00093 0.01306 -0.01043 0.01253 -0.01140 147 4YY -0.00052 -0.06762 -0.00206 0.00047 -0.00391 148 4ZZ 0.00005 0.01001 0.00934 0.00677 0.01965 149 4XY -0.00125 -0.00023 -0.00383 0.00750 -0.01783 150 4XZ -0.00356 0.03391 -0.00250 -0.01448 -0.01265 151 4YZ 0.00073 -0.00280 0.00340 -0.01021 0.00185 152 18 H 1S 0.00000 0.03606 -0.00002 -0.06195 -0.02969 153 2S -0.00001 0.02045 -0.00001 -0.03640 -0.12337 154 19 H 1S -0.02025 -0.12544 -0.04235 0.08174 0.11493 155 2S -0.14685 0.00095 -0.22681 -0.14809 0.09050 156 20 H 1S 0.02027 -0.12542 0.04237 0.08171 0.11493 157 2S 0.14685 0.00105 0.22672 -0.14824 0.09052 158 21 H 1S 0.00001 -0.00251 0.00005 0.19723 0.08020 159 2S 0.00000 0.02737 0.00005 0.20378 0.12773 160 22 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 161 2S -0.03214 -0.00216 -0.01294 0.08494 0.06227 162 2PX -0.06332 -0.10439 -0.05503 -0.05977 -0.02797 163 2PY 0.01036 0.06618 0.01698 0.04710 0.10930 164 2PZ 0.00575 0.02802 0.03817 -0.08031 -0.14348 165 3S 0.00766 -0.31764 -0.07927 -0.41185 -0.20957 166 3PX -0.03928 0.07202 -0.01409 -0.03379 -0.02314 167 3PY 0.00048 -0.28070 -0.00126 -0.14216 -0.05484 168 3PZ 0.02360 0.03020 0.01575 -0.09146 -0.03178 169 4XX -0.00494 0.03484 -0.00566 0.01421 -0.00663 170 4YY -0.01062 -0.06146 -0.00716 -0.01549 -0.00576 171 4ZZ -0.00236 0.03797 0.01305 0.04760 0.01190 172 4XY 0.00460 0.02823 0.02221 0.02600 0.00349 173 4XZ 0.00106 0.00412 -0.00737 0.01174 0.03731 174 4YZ -0.00453 -0.01169 -0.01164 -0.00595 0.00326 175 23 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 176 2S 0.03216 -0.00214 0.01299 0.08492 0.06225 177 2PX 0.06333 -0.10439 0.05499 -0.05981 -0.02799 178 2PY 0.01036 -0.06619 0.01696 -0.04711 -0.10924 179 2PZ -0.00577 0.02800 -0.03820 -0.08030 -0.14348 180 3S -0.00765 -0.31779 0.07902 -0.41189 -0.20945 181 3PX 0.03929 0.07201 0.01408 -0.03378 -0.02317 182 3PY 0.00047 0.28073 -0.00115 0.14217 0.05482 183 3PZ -0.02362 0.03025 -0.01580 -0.09143 -0.03179 184 4XX 0.00494 0.03484 0.00568 0.01420 -0.00663 185 4YY 0.01062 -0.06146 0.00715 -0.01550 -0.00576 186 4ZZ 0.00236 0.03798 -0.01302 0.04761 0.01189 187 4XY 0.00460 -0.02823 0.02219 -0.02602 -0.00349 188 4XZ -0.00106 0.00412 0.00738 0.01173 0.03730 189 4YZ -0.00453 0.01167 -0.01164 0.00595 -0.00326 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S -0.00563 0.00197 -0.00158 -0.01614 -0.03648 2 2S 0.24041 0.12052 0.02483 0.08107 -0.12748 3 2PX 0.24223 0.12702 -0.08498 0.17301 -0.16634 4 2PY 0.09147 0.12654 -0.01590 -0.25042 0.29906 5 2PZ -0.05659 0.02612 -0.08682 -0.04486 0.04126 6 3S -0.30110 -0.10698 0.15460 -0.03404 0.75113 7 3PX -0.16676 -0.13499 0.20820 -0.08707 0.26194 8 3PY -0.12924 -0.17932 -0.16465 0.26648 -0.29116 9 3PZ 0.14547 -0.02263 -0.23859 -0.02257 -0.61178 10 4XX -0.00140 -0.00624 0.00006 0.00764 0.02764 11 4YY 0.04610 0.03435 0.00231 -0.01843 -0.06992 12 4ZZ -0.01634 0.00037 0.00635 0.00427 -0.01067 13 4XY 0.00379 0.00184 0.00230 0.02933 0.00354 14 4XZ 0.00865 0.01230 0.00539 -0.01519 0.02862 15 4YZ 0.03570 0.00753 0.00002 -0.03008 -0.00754 16 2 C 1S -0.00563 0.00197 0.00158 -0.01615 0.03646 17 2S 0.24043 0.12053 -0.02495 0.08097 0.12736 18 2PX 0.24226 0.12712 0.08487 0.17279 0.16656 19 2PY -0.09145 -0.12656 -0.01587 0.25023 0.29925 20 2PZ -0.05659 0.02616 0.08681 -0.04484 -0.04121 21 3S -0.30128 -0.10694 -0.15447 -0.03377 -0.75125 22 3PX -0.16679 -0.13508 -0.20808 -0.08690 -0.26208 23 3PY 0.12917 0.17922 -0.16473 -0.26640 -0.29138 24 3PZ 0.14564 -0.02259 0.23858 -0.02268 0.61185 25 4XX -0.00140 -0.00623 -0.00005 0.00764 -0.02763 26 4YY 0.04611 0.03434 -0.00233 -0.01847 0.06989 27 4ZZ -0.01634 0.00036 -0.00636 0.00428 0.01066 28 4XY -0.00379 -0.00183 0.00231 -0.02933 0.00352 29 4XZ 0.00864 0.01230 -0.00540 -0.01517 -0.02860 30 4YZ -0.03570 -0.00753 0.00002 0.03008 -0.00750 31 3 C 1S 0.00179 0.00641 -0.01238 0.03623 0.00190 32 2S 0.08205 0.08049 0.01305 -0.00536 0.09624 33 2PX 0.14746 -0.04199 0.06970 0.05090 0.06589 34 2PY -0.00075 -0.05710 -0.00180 0.18353 0.07631 35 2PZ 0.09227 -0.06527 0.01905 0.08051 0.33016 36 3S 0.22454 -0.11346 0.40039 0.12205 0.98730 37 3PX -0.20514 0.20534 -0.15658 -0.10515 -0.16709 38 3PY -0.25381 0.02763 -0.21097 -0.21946 -0.74847 39 3PZ -0.09962 0.20484 0.23163 -0.34049 -0.27261 40 4XX 0.01059 0.00344 0.00586 -0.03066 -0.03513 41 4YY -0.03744 0.00003 -0.00461 0.05794 0.03438 42 4ZZ 0.04554 0.02366 -0.00110 0.01564 0.03991 43 4XY -0.02720 -0.00450 -0.01739 -0.03781 -0.04098 44 4XZ -0.03809 -0.01302 -0.00014 -0.04586 -0.04321 45 4YZ 0.00364 0.02368 0.00347 -0.01377 0.00830 46 4 C 1S 0.00180 0.00641 0.01238 0.03624 -0.00188 47 2S 0.08202 0.08047 -0.01309 -0.00531 -0.09637 48 2PX 0.14740 -0.04209 -0.06965 0.05107 -0.06582 49 2PY 0.00075 0.05711 -0.00179 -0.18364 0.07608 50 2PZ 0.09224 -0.06527 -0.01905 0.08067 -0.33020 51 3S 0.22434 -0.11358 -0.40039 0.12249 -0.98695 52 3PX -0.20504 0.20556 0.15645 -0.10538 0.16690 53 3PY 0.25368 -0.02767 -0.21107 0.21989 -0.74794 54 3PZ -0.09967 0.20482 -0.23165 -0.34087 0.27265 55 4XX 0.01060 0.00344 -0.00585 -0.03068 0.03510 56 4YY -0.03745 0.00003 0.00460 0.05796 -0.03434 57 4ZZ 0.04554 0.02365 0.00109 0.01566 -0.03992 58 4XY 0.02719 0.00449 -0.01740 0.03785 -0.04098 59 4XZ -0.03809 -0.01301 0.00015 -0.04590 0.04319 60 4YZ -0.00365 -0.02368 0.00348 0.01378 0.00830 61 5 H 1S -0.12793 -0.05377 0.01342 0.12750 -0.16210 62 2S 0.09599 0.02647 0.10862 -0.04060 0.09921 63 6 H 1S -0.12792 -0.05379 -0.01342 0.12744 0.16216 64 2S 0.09596 0.02647 -0.10863 -0.04062 -0.09930 65 7 H 1S -0.12420 -0.02841 -0.01483 0.33753 0.17967 66 2S 0.21039 0.09014 0.04625 -0.05259 0.22152 67 8 H 1S -0.12422 -0.02842 0.01480 0.33767 -0.17946 68 2S 0.21034 0.09016 -0.04633 -0.05249 -0.22145 69 9 C 1S -0.00372 -0.00176 0.00776 -0.00967 -0.00365 70 2S 0.16900 0.03775 -0.02050 0.09814 0.18364 71 2PX -0.24016 0.03380 -0.04981 -0.27594 -0.23639 72 2PY -0.06810 0.12030 0.04398 0.26247 -0.02340 73 2PZ 0.31596 0.21610 0.03895 0.08062 0.24414 74 3S -0.22591 -0.07155 -0.06303 -0.35880 -0.84413 75 3PX 0.27790 -0.07963 0.11517 0.36304 0.57251 76 3PY 0.09030 -0.17317 0.08172 -0.35865 0.36809 77 3PZ -0.34671 -0.29599 -0.08841 -0.02469 -0.63998 78 4XX 0.00583 0.04766 -0.01011 0.00007 0.01470 79 4YY 0.03997 -0.01685 0.00313 -0.02775 -0.00233 80 4ZZ -0.01974 -0.02367 0.00548 0.01840 -0.00924 81 4XY -0.00558 0.01682 0.00018 0.01247 0.00698 82 4XZ -0.02069 0.00014 -0.00985 0.00232 0.00233 83 4YZ 0.01689 0.03141 0.00036 -0.03901 -0.00756 84 10 H 1S -0.14562 -0.15825 0.01569 0.11128 -0.09409 85 2S 0.08334 0.04406 0.01415 0.02272 -0.12922 86 11 H 1S -0.01798 0.14796 -0.02517 0.01412 0.05040 87 2S 0.03863 -0.08089 0.01903 -0.02941 -0.08266 88 12 C 1S -0.00372 -0.00176 -0.00776 -0.00967 0.00365 89 2S 0.16898 0.03774 0.02046 0.09820 -0.18359 90 2PX -0.24023 0.03387 0.04981 -0.27616 0.23626 91 2PY 0.06811 -0.12020 0.04399 -0.26258 -0.02329 92 2PZ 0.31586 0.21608 -0.03910 0.08075 -0.24400 93 3S -0.22585 -0.07155 0.06312 -0.35914 0.84414 94 3PX 0.27794 -0.07975 -0.11520 0.36348 -0.57239 95 3PY -0.09027 0.17314 0.08170 0.35873 0.36780 96 3PZ -0.34657 -0.29602 0.08861 -0.02504 0.63971 97 4XX 0.00585 0.04767 0.01008 0.00006 -0.01473 98 4YY 0.03997 -0.01687 -0.00314 -0.02774 0.00236 99 4ZZ -0.01976 -0.02367 -0.00546 0.01839 0.00924 100 4XY 0.00558 -0.01681 0.00020 -0.01246 0.00696 101 4XZ -0.02068 0.00017 0.00985 0.00231 -0.00235 102 4YZ -0.01690 -0.03141 0.00037 0.03902 -0.00752 103 13 H 1S -0.01792 0.14800 0.02509 0.01414 -0.05043 104 2S 0.03863 -0.08090 -0.01897 -0.02936 0.08262 105 14 H 1S -0.14565 -0.15826 -0.01561 0.11123 0.09412 106 2S 0.08334 0.04405 -0.01416 0.02265 0.12914 107 15 C 1S 0.01481 -0.02373 0.00001 -0.00488 -0.00001 108 2S -0.12837 0.14511 -0.00004 0.04262 0.00007 109 2PX -0.25251 0.23386 -0.00007 -0.00948 0.00012 110 2PY 0.00001 -0.00019 -0.84184 -0.00011 -0.01992 111 2PZ 0.11952 -0.27311 0.00003 -0.17864 -0.00017 112 3S 0.19945 -0.25617 0.00005 -0.05976 -0.00011 113 3PX 0.42880 -0.21391 0.00004 -0.01932 -0.00047 114 3PY -0.00001 0.00033 1.45707 0.00015 0.06923 115 3PZ -0.20567 0.57007 -0.00008 0.50290 0.00053 116 4XX -0.00479 0.01347 0.00000 0.00464 0.00001 117 4YY 0.03158 -0.02819 0.00001 -0.01604 -0.00002 118 4ZZ 0.00025 -0.02571 0.00000 -0.00239 -0.00001 119 4XY 0.00000 0.00002 0.07800 0.00001 -0.00726 120 4XZ -0.00653 0.03321 -0.00001 0.01472 -0.00001 121 4YZ 0.00000 -0.00001 -0.03732 0.00000 0.01227 122 16 C 1S 0.01560 -0.00734 -0.05308 0.00441 -0.01017 123 2S 0.06296 0.23119 0.12342 0.14747 -0.21245 124 2PX 0.21093 -0.38940 -0.16928 0.11900 -0.05101 125 2PY 0.15266 0.00982 0.03924 -0.07917 0.12200 126 2PZ 0.00136 -0.07387 0.09135 0.01542 -0.24522 127 3S 0.01010 -0.29935 1.13751 -0.44972 0.77818 128 3PX -0.16773 0.49297 -0.11981 -0.18265 -0.01636 129 3PY -0.29023 0.00574 0.91175 0.28418 0.03931 130 3PZ -0.11906 0.05460 0.34776 -0.00800 0.69128 131 4XX 0.00590 -0.01554 -0.01095 -0.02032 0.00932 132 4YY 0.01910 0.03915 0.00175 0.01230 -0.02747 133 4ZZ 0.00676 -0.00920 -0.00146 0.03425 -0.00807 134 4XY 0.01447 -0.04168 0.01515 0.02008 0.00521 135 4XZ -0.01460 -0.00764 0.02099 -0.00392 -0.00568 136 4YZ -0.01267 0.03250 -0.01290 0.03675 0.00158 137 17 C 1S 0.01560 -0.00732 0.05309 0.00442 0.01016 138 2S 0.06300 0.23110 -0.12358 0.14736 0.21233 139 2PX 0.21096 -0.38917 0.16951 0.11873 0.05120 140 2PY -0.15265 -0.00989 0.03919 0.07927 0.12220 141 2PZ 0.00136 -0.07388 -0.09136 0.01530 0.24511 142 3S 0.00999 -0.29970 -1.13724 -0.44972 -0.77844 143 3PX -0.16782 0.49272 0.11951 -0.18195 0.01587 144 3PY 0.29025 -0.00546 0.91191 -0.28399 0.03873 145 3PZ -0.11912 0.05448 -0.34765 -0.00777 -0.69104 146 4XX 0.00590 -0.01553 0.01096 -0.02033 -0.00935 147 4YY 0.01910 0.03914 -0.00176 0.01231 0.02744 148 4ZZ 0.00677 -0.00919 0.00145 0.03422 0.00811 149 4XY -0.01447 0.04169 0.01512 -0.02008 0.00517 150 4XZ -0.01460 -0.00765 -0.02099 -0.00392 0.00570 151 4YZ 0.01268 -0.03250 -0.01287 -0.03677 0.00157 152 18 H 1S 0.04567 -0.16922 0.00005 -0.05858 -0.00009 153 2S 0.04778 -0.08222 0.00003 -0.22651 -0.00029 154 19 H 1S -0.02057 0.11910 -0.06606 0.15076 -0.02222 155 2S -0.14223 -0.07752 0.44081 0.11707 0.13785 156 20 H 1S -0.02058 0.11916 0.06596 0.15080 0.02230 157 2S -0.14224 -0.07759 -0.44077 0.11694 -0.13744 158 21 H 1S 0.01007 0.13734 -0.00004 0.04850 -0.00006 159 2S 0.06574 0.09265 -0.00003 0.11421 0.00000 160 22 O 1S -0.00684 0.00077 0.01247 -0.00456 0.00378 161 2S 0.08040 -0.16962 -0.09218 -0.00831 -0.00557 162 2PX -0.01583 -0.07261 0.00406 -0.00794 0.01595 163 2PY 0.16022 -0.18237 -0.28454 -0.08658 0.04975 164 2PZ -0.04336 -0.03373 0.05232 -0.04932 -0.06447 165 3S -0.26631 0.62490 0.39541 0.15549 -0.27039 166 3PX 0.03662 0.03180 -0.30859 0.04030 -0.14023 167 3PY -0.07394 0.20182 0.03552 0.04244 -0.05905 168 3PZ 0.04992 -0.15965 0.11018 -0.07105 0.05624 169 4XX 0.01498 -0.04568 0.02724 0.00300 -0.02930 170 4YY -0.01478 -0.00488 0.00372 0.00238 0.00241 171 4ZZ 0.01617 -0.05296 -0.02123 -0.01113 0.00322 172 4XY 0.00091 0.00520 -0.06193 0.00505 -0.01652 173 4XZ 0.02741 -0.04384 -0.04618 -0.00007 0.02624 174 4YZ 0.00168 -0.00882 0.01958 0.00625 -0.00077 175 23 O 1S -0.00684 0.00077 -0.01247 -0.00457 -0.00378 176 2S 0.08040 -0.16957 0.09228 -0.00829 0.00548 177 2PX -0.01583 -0.07258 -0.00402 -0.00798 -0.01592 178 2PY -0.16021 0.18222 -0.28467 0.08653 0.04987 179 2PZ -0.04337 -0.03376 -0.05235 -0.04932 0.06436 180 3S -0.26628 0.62458 -0.39577 0.15545 0.27078 181 3PX 0.03664 0.03194 0.30856 0.04031 0.14023 182 3PY 0.07393 -0.20174 0.03563 -0.04244 -0.05912 183 3PZ 0.04993 -0.15969 -0.11008 -0.07114 -0.05628 184 4XX 0.01499 -0.04570 -0.02722 0.00299 0.02927 185 4YY -0.01478 -0.00488 -0.00371 0.00238 -0.00241 186 4ZZ 0.01616 -0.05295 0.02126 -0.01111 -0.00326 187 4XY -0.00092 -0.00522 -0.06192 -0.00507 -0.01650 188 4XZ 0.02741 -0.04380 0.04620 -0.00008 -0.02623 189 4YZ -0.00168 0.00883 0.01957 -0.00624 -0.00078 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S 0.00573 0.03421 -0.03173 0.01265 -0.05546 2 2S 0.12949 -0.03407 -0.25535 0.05687 0.18080 3 2PX -0.27854 -0.22409 -0.28198 -0.07759 0.04383 4 2PY 0.05210 0.00490 -0.17029 0.15606 0.20105 5 2PZ -0.11100 -0.03195 -0.37523 0.06258 -0.11232 6 3S 0.08493 -0.46085 0.36789 -0.53625 -0.25859 7 3PX 0.24732 0.02250 0.26715 -0.01730 0.05754 8 3PY -0.07657 0.24457 0.10800 -0.23226 -0.45524 9 3PZ -0.01369 0.70384 0.43461 0.23743 -0.19068 10 4XX -0.00723 -0.01970 0.00896 -0.02718 0.03744 11 4YY 0.02012 0.00668 -0.04866 0.03030 -0.04946 12 4ZZ 0.01915 0.03026 -0.06213 0.00616 -0.02546 13 4XY -0.00813 0.00554 -0.03207 0.00824 0.00423 14 4XZ -0.02571 0.00224 0.07267 0.02850 0.02728 15 4YZ 0.00021 0.00214 -0.00732 -0.02142 -0.01832 16 2 C 1S 0.00585 -0.03421 -0.03174 0.01267 0.05546 17 2S 0.12948 0.03432 -0.25534 0.05682 -0.18080 18 2PX -0.27900 0.22337 -0.28207 -0.07765 -0.04377 19 2PY -0.05184 0.00495 0.17026 -0.15610 0.20105 20 2PZ -0.11112 0.03160 -0.37527 0.06264 0.11232 21 3S 0.08322 0.46111 0.36786 -0.53632 0.25877 22 3PX 0.24719 -0.02184 0.26724 -0.01733 -0.05755 23 3PY 0.07576 0.24458 -0.10795 0.23196 -0.45526 24 3PZ -0.01149 -0.70383 0.43466 0.23778 0.19058 25 4XX -0.00730 0.01969 0.00897 -0.02719 -0.03744 26 4YY 0.02019 -0.00667 -0.04867 0.03029 0.04946 27 4ZZ 0.01924 -0.03022 -0.06213 0.00617 0.02546 28 4XY 0.00812 0.00554 0.03206 -0.00823 0.00424 29 4XZ -0.02573 -0.00230 0.07268 0.02849 -0.02728 30 4YZ -0.00022 0.00218 0.00732 0.02141 -0.01834 31 3 C 1S 0.00889 0.00933 0.02909 -0.02170 -0.02629 32 2S 0.08552 -0.05736 -0.18627 -0.03479 0.02396 33 2PX -0.02860 0.31445 0.00972 -0.32417 -0.16983 34 2PY -0.08474 0.13224 0.06475 0.14507 -0.05265 35 2PZ 0.07142 -0.07097 -0.13894 -0.12565 0.36226 36 3S -0.15560 -0.30053 0.35857 0.46940 -0.01190 37 3PX 0.07514 -0.28574 -0.07158 0.30990 0.15379 38 3PY 0.26279 0.03669 -0.04292 -0.97351 0.04421 39 3PZ -0.24071 -0.54015 -0.00878 0.40656 -0.12402 40 4XX -0.00090 0.00087 0.00582 -0.01250 0.01639 41 4YY 0.00430 -0.01007 -0.03165 0.02121 -0.03422 42 4ZZ 0.01255 0.00561 0.03950 -0.02514 -0.01697 43 4XY -0.02280 -0.02070 0.02105 0.01568 0.01089 44 4XZ -0.01226 -0.00585 -0.05174 -0.02293 0.04420 45 4YZ 0.00254 -0.01000 -0.01165 0.02275 0.01009 46 4 C 1S 0.00891 -0.00929 0.02908 -0.02169 0.02629 47 2S 0.08533 0.05748 -0.18624 -0.03485 -0.02391 48 2PX -0.02781 -0.31455 0.00977 -0.32418 0.16993 49 2PY 0.08446 0.13230 -0.06474 -0.14512 -0.05254 50 2PZ 0.07098 0.07112 -0.13890 -0.12579 -0.36224 51 3S -0.15712 0.30032 0.35854 0.46939 0.01169 52 3PX 0.07450 0.28583 -0.07169 0.30999 -0.15393 53 3PY -0.26347 0.03621 0.04294 0.97359 0.04386 54 3PZ -0.24177 0.53944 -0.00882 0.40624 0.12392 55 4XX -0.00086 -0.00088 0.00583 -0.01252 -0.01638 56 4YY 0.00425 0.01012 -0.03165 0.02123 0.03420 57 4ZZ 0.01253 -0.00558 0.03950 -0.02513 0.01698 58 4XY 0.02282 -0.02062 -0.02104 -0.01567 0.01089 59 4XZ -0.01225 0.00579 -0.05174 -0.02295 -0.04420 60 4YZ -0.00251 -0.00999 0.01165 -0.02275 0.01010 61 5 H 1S 0.05382 0.07894 -0.31626 0.09190 -0.17410 62 2S 0.01693 -0.21880 -0.00293 -0.11500 0.10990 63 6 H 1S 0.05415 -0.07874 -0.31628 0.09193 0.17402 64 2S 0.01631 0.21878 -0.00294 -0.11512 -0.10982 65 7 H 1S 0.04963 0.01799 -0.06015 0.04092 -0.15381 66 2S -0.08894 -0.05275 0.08310 0.42048 0.05199 67 8 H 1S 0.04955 -0.01765 -0.06015 0.04099 0.15375 68 2S -0.08926 0.05249 0.08311 0.42048 -0.05209 69 9 C 1S -0.00589 0.00317 -0.01173 0.00304 -0.02001 70 2S 0.00931 -0.03722 0.07003 0.06126 0.05907 71 2PX -0.01165 -0.09701 -0.13852 -0.11838 0.17767 72 2PY 0.27872 0.02779 0.09683 -0.27446 -0.27654 73 2PZ -0.03304 0.05757 0.14590 0.15843 -0.13698 74 3S -0.24865 0.11819 -0.03665 0.09665 -0.38047 75 3PX 0.02102 0.28227 0.27180 0.31566 -0.48848 76 3PY -0.49852 -0.34435 -0.07033 0.64314 0.55996 77 3PZ 0.09921 -0.11628 -0.24105 -0.47747 0.39469 78 4XX 0.01871 -0.01554 0.00731 -0.02498 -0.00747 79 4YY -0.05389 0.00788 0.01428 0.06544 -0.03103 80 4ZZ 0.01852 0.00042 -0.01550 -0.01609 0.01499 81 4XY -0.01111 -0.00927 -0.01495 0.03492 0.00993 82 4XZ 0.01943 -0.01844 -0.00465 -0.02932 0.03333 83 4YZ 0.00125 0.00667 0.01440 -0.03398 -0.00649 84 10 H 1S 0.05007 -0.00906 -0.15018 -0.03699 0.02390 85 2S 0.05593 0.08840 -0.01946 -0.23079 -0.03215 86 11 H 1S 0.04366 -0.01056 -0.09632 -0.10367 -0.02484 87 2S -0.00643 0.09278 -0.08771 -0.14011 0.04385 88 12 C 1S -0.00588 -0.00319 -0.01173 0.00304 0.02000 89 2S 0.00903 0.03728 0.07002 0.06137 -0.05908 90 2PX -0.01166 0.09682 -0.13852 -0.11861 -0.17764 91 2PY -0.27889 0.02695 -0.09684 0.27458 -0.27658 92 2PZ -0.03302 -0.05762 0.14591 0.15842 0.13693 93 3S -0.24753 -0.11898 -0.03666 0.09627 0.38055 94 3PX 0.02114 -0.28198 0.27186 0.31633 0.48841 95 3PY 0.49982 -0.34295 0.07028 -0.64326 0.56007 96 3PZ 0.09937 0.11653 -0.24099 -0.47764 -0.39453 97 4XX 0.01864 0.01556 0.00731 -0.02496 0.00748 98 4YY -0.05386 -0.00803 0.01428 0.06543 0.03102 99 4ZZ 0.01853 -0.00035 -0.01550 -0.01610 -0.01499 100 4XY 0.01115 -0.00926 0.01495 -0.03494 0.00996 101 4XZ 0.01937 0.01849 -0.00465 -0.02933 -0.03332 102 4YZ -0.00126 0.00670 -0.01440 0.03397 -0.00650 103 13 H 1S 0.04358 0.01064 -0.09631 -0.10370 0.02476 104 2S -0.00609 -0.09281 -0.08773 -0.14019 -0.04378 105 14 H 1S 0.05013 0.00925 -0.15020 -0.03702 -0.02386 106 2S 0.05632 -0.08822 -0.01944 -0.23091 0.03216 107 15 C 1S 0.01339 0.00002 -0.00393 0.00911 0.00000 108 2S -0.13393 -0.00018 0.01476 -0.00604 0.00000 109 2PX -0.31967 -0.00044 0.04695 -0.11430 0.00003 110 2PY -0.00037 0.28184 -0.00001 -0.00005 0.00407 111 2PZ 0.28015 0.00037 -0.03448 0.08444 -0.00003 112 3S 0.20421 0.00026 0.07412 -0.04480 0.00004 113 3PX 1.23010 0.00158 -0.08587 0.44172 -0.00009 114 3PY 0.00067 -0.46356 0.00000 0.00009 -0.04101 115 3PZ -0.95382 -0.00120 0.09765 -0.31131 0.00009 116 4XX -0.02724 -0.00003 -0.00285 -0.01225 0.00000 117 4YY 0.03110 0.00004 0.00298 -0.02450 0.00000 118 4ZZ 0.03339 0.00005 -0.00042 0.05074 -0.00001 119 4XY 0.00000 -0.00163 0.00000 0.00001 0.00913 120 4XZ 0.03159 0.00004 -0.00663 0.01388 0.00000 121 4YZ 0.00003 -0.02012 0.00000 -0.00001 0.00020 122 16 C 1S 0.01706 0.01937 -0.01706 0.00679 0.02229 123 2S 0.28982 0.05980 -0.03845 0.11543 0.01578 124 2PX -0.15218 -0.40996 -0.01952 0.05579 -0.07507 125 2PY 0.17166 -0.32137 -0.18692 -0.12290 -0.33189 126 2PZ 0.13834 0.13225 0.03313 0.06764 0.14269 127 3S -0.15896 -0.37743 -0.12927 -0.36417 0.14436 128 3PX 0.44064 1.05176 0.00350 0.00394 0.25006 129 3PY -0.46852 0.06393 0.39696 0.31366 0.76174 130 3PZ -0.24955 -0.11216 0.04082 0.04635 -0.13350 131 4XX 0.01776 -0.03013 -0.01017 -0.01022 -0.04523 132 4YY 0.04846 0.05345 -0.02622 -0.00997 0.06452 133 4ZZ -0.02171 -0.02941 -0.00096 0.03994 -0.00358 134 4XY -0.03360 0.00075 -0.00222 -0.00514 0.00137 135 4XZ -0.02816 0.00442 0.00235 -0.01021 -0.00387 136 4YZ 0.02363 0.01279 -0.00916 0.05939 0.00983 137 17 C 1S 0.01711 -0.01931 -0.01706 0.00680 -0.02229 138 2S 0.29011 -0.05904 -0.03846 0.11542 -0.01579 139 2PX -0.15318 0.40974 -0.01954 0.05574 0.07502 140 2PY -0.17081 -0.32179 0.18697 0.12287 -0.33179 141 2PZ 0.13890 -0.13199 0.03314 0.06751 -0.14268 142 3S -0.16043 0.37689 -0.12906 -0.36446 -0.14446 143 3PX 0.44336 -1.05089 0.00351 0.00412 -0.25001 144 3PY 0.46838 0.06501 -0.39714 -0.31327 0.76155 145 3PZ -0.25040 0.11166 0.04098 0.04644 0.13348 146 4XX 0.01767 0.03017 -0.01018 -0.01020 0.04523 147 4YY 0.04862 -0.05333 -0.02621 -0.00997 -0.06453 148 4ZZ -0.02178 0.02938 -0.00096 0.03993 0.00358 149 4XY 0.03360 0.00082 0.00221 0.00514 0.00138 150 4XZ -0.02814 -0.00450 0.00235 -0.01020 0.00388 151 4YZ -0.02365 0.01270 0.00915 -0.05940 0.00983 152 18 H 1S 0.23745 0.00033 -0.02161 0.21992 -0.00005 153 2S 0.56470 0.00067 -0.08102 0.10695 -0.00004 154 19 H 1S 0.07977 0.11295 -0.04668 0.30008 0.19569 155 2S -0.34559 -0.08481 0.19248 0.04787 0.13948 156 20 H 1S 0.08006 -0.11262 -0.04665 0.30001 -0.19579 157 2S -0.34586 0.08398 0.19259 0.04775 -0.13941 158 21 H 1S 0.20353 0.00025 -0.03742 0.10419 -0.00002 159 2S 0.10947 0.00016 0.00857 0.05201 -0.00001 160 22 O 1S -0.00070 -0.00089 0.00392 -0.00281 -0.00559 161 2S 0.14455 0.07543 -0.02417 0.12859 0.01186 162 2PX -0.02937 -0.06681 -0.01762 0.02361 -0.08603 163 2PY 0.05417 -0.03358 -0.03973 -0.12469 -0.05804 164 2PZ 0.11921 0.08379 0.00201 0.03877 -0.05792 165 3S -0.41870 0.12106 0.05892 -0.22963 0.23289 166 3PX 0.02805 0.06897 0.02947 -0.00901 0.13490 167 3PY -0.09418 0.04894 -0.06802 -0.04127 0.00771 168 3PZ -0.04577 -0.16711 -0.01204 -0.04073 -0.02850 169 4XX 0.04431 0.04138 0.00667 0.04046 0.03514 170 4YY 0.01081 0.01303 -0.00891 0.03627 -0.01874 171 4ZZ 0.05717 0.04095 -0.00433 0.04198 -0.00243 172 4XY 0.02352 0.03594 0.00069 0.02320 0.00374 173 4XZ -0.02210 -0.05865 -0.01144 -0.00162 -0.02440 174 4YZ -0.01666 -0.02157 -0.00409 -0.00720 -0.00299 175 23 O 1S -0.00071 0.00088 0.00393 -0.00281 0.00559 176 2S 0.14475 -0.07500 -0.02415 0.12860 -0.01193 177 2PX -0.02954 0.06677 -0.01762 0.02361 0.08601 178 2PY -0.05405 -0.03371 0.03973 0.12464 -0.05802 179 2PZ 0.11948 -0.08351 0.00202 0.03880 0.05788 180 3S -0.41817 -0.12229 0.05882 -0.22970 -0.23267 181 3PX 0.02834 -0.06891 0.02943 -0.00901 -0.13484 182 3PY 0.09401 0.04920 0.06804 0.04127 0.00768 183 3PZ -0.04624 0.16701 -0.01203 -0.04076 0.02850 184 4XX 0.04444 -0.04126 0.00667 0.04045 -0.03515 185 4YY 0.01084 -0.01298 -0.00890 0.03627 0.01872 186 4ZZ 0.05728 -0.04080 -0.00432 0.04199 0.00241 187 4XY -0.02362 0.03588 -0.00069 -0.02321 0.00374 188 4XZ -0.02227 0.05862 -0.01145 -0.00162 0.02439 189 4YZ 0.01671 -0.02153 0.00409 0.00720 -0.00298 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.02707 0.01105 0.00307 0.00261 0.01281 2 2S -0.03192 0.07467 -0.11107 0.06394 -0.01145 3 2PX 0.20964 -0.42528 -0.03925 0.10108 0.28297 4 2PY -0.11670 -0.02751 -0.03268 0.01851 -0.22125 5 2PZ 0.17573 -0.32684 -0.09957 0.03107 0.05313 6 3S 0.27767 -0.34000 -0.06851 0.21045 0.31238 7 3PX -0.34108 0.67916 -0.04621 -0.30892 -0.49919 8 3PY 0.37543 -0.37667 -0.06246 -0.11398 0.00547 9 3PZ -0.24936 0.65714 0.30899 -0.15545 -0.61314 10 4XX -0.00580 -0.00643 0.00540 -0.00329 -0.00988 11 4YY 0.02393 -0.00064 -0.01210 0.01483 0.02903 12 4ZZ 0.01606 0.01298 -0.00243 0.00506 0.00716 13 4XY -0.00470 0.00628 -0.00836 0.00299 0.00716 14 4XZ -0.04812 0.00092 0.02598 -0.00398 -0.00670 15 4YZ -0.00862 -0.00425 -0.05507 0.02040 -0.01720 16 2 C 1S -0.02706 -0.01105 0.00309 0.00262 -0.01280 17 2S 0.03194 -0.07472 -0.11114 0.06390 0.01150 18 2PX -0.20963 0.42529 -0.03939 0.10133 -0.28316 19 2PY -0.11676 -0.02754 0.03273 -0.01830 -0.22134 20 2PZ -0.17569 0.32679 -0.09958 0.03114 -0.05321 21 3S -0.27789 0.33990 -0.06801 0.21084 -0.31272 22 3PX 0.34103 -0.67924 -0.04602 -0.30934 0.49911 23 3PY 0.37550 -0.37660 0.06218 0.11390 0.00568 24 3PZ 0.24948 -0.65699 0.30901 -0.15597 0.61356 25 4XX 0.00580 0.00644 0.00539 -0.00330 0.00987 26 4YY -0.02391 0.00064 -0.01209 0.01486 -0.02901 27 4ZZ -0.01605 -0.01299 -0.00240 0.00506 -0.00717 28 4XY -0.00471 0.00628 0.00836 -0.00300 0.00715 29 4XZ 0.04812 -0.00091 0.02596 -0.00398 0.00669 30 4YZ -0.00861 -0.00423 0.05506 -0.02040 -0.01715 31 3 C 1S 0.01397 -0.00842 0.01428 0.00264 0.00058 32 2S -0.21853 0.01748 -0.19789 -0.20498 0.02596 33 2PX -0.26833 -0.02131 0.00010 -0.60154 0.31936 34 2PY 0.18288 0.00753 0.29992 -0.00471 0.13175 35 2PZ -0.06296 -0.03478 0.04334 0.05530 0.20350 36 3S 0.74032 -0.24362 0.42968 0.65657 0.46680 37 3PX 0.39135 0.13892 0.38491 1.28431 -0.57580 38 3PY -0.61137 0.01699 -0.67377 0.02758 -0.44678 39 3PZ -0.24657 0.38569 0.09328 -0.44637 0.10132 40 4XX -0.00163 0.01036 -0.01113 0.01101 0.01414 41 4YY 0.01558 -0.00523 0.03445 -0.03788 -0.00750 42 4ZZ -0.01442 -0.00481 -0.01712 0.00588 0.01531 43 4XY 0.00391 -0.02113 0.01554 0.00186 -0.02190 44 4XZ -0.03870 0.02206 0.00298 -0.00526 -0.01397 45 4YZ 0.01261 0.02804 0.00586 0.01374 0.01524 46 4 C 1S -0.01398 0.00842 0.01428 0.00263 -0.00060 47 2S 0.21850 -0.01751 -0.19795 -0.20498 -0.02605 48 2PX 0.26824 0.02131 0.00020 -0.60127 -0.31969 49 2PY 0.18280 0.00746 -0.30006 0.00464 0.13153 50 2PZ 0.06300 0.03471 0.04321 0.05536 -0.20360 51 3S -0.74010 0.24373 0.43021 0.65684 -0.46610 52 3PX -0.39122 -0.13878 0.38489 1.28377 0.57653 53 3PY -0.61102 0.01725 0.67442 -0.02732 -0.44576 54 3PZ 0.24666 -0.38544 0.09333 -0.44605 -0.10107 55 4XX 0.00163 -0.01036 -0.01114 0.01101 -0.01417 56 4YY -0.01558 0.00524 0.03446 -0.03788 0.00752 57 4ZZ 0.01441 0.00481 -0.01711 0.00588 -0.01531 58 4XY 0.00391 -0.02114 -0.01552 -0.00185 -0.02189 59 4XZ 0.03870 -0.02206 0.00296 -0.00526 0.01397 60 4YZ 0.01260 0.02804 -0.00586 -0.01375 0.01523 61 5 H 1S 0.12502 0.04825 0.07855 0.01074 0.11896 62 2S -0.07858 -0.20190 -0.22962 0.01104 0.02301 63 6 H 1S -0.12496 -0.04828 0.07863 0.01085 -0.11882 64 2S 0.07850 0.20182 -0.22968 0.01109 -0.02338 65 7 H 1S 0.00798 -0.11806 0.09498 -0.08243 -0.11907 66 2S 0.08416 0.02839 0.18081 0.03273 0.15578 67 8 H 1S -0.00797 0.11807 0.09501 -0.08251 0.11909 68 2S -0.08403 -0.02829 0.18103 0.03277 -0.15536 69 9 C 1S -0.03344 -0.01268 0.00232 -0.02057 -0.00225 70 2S 0.36318 0.14246 -0.06160 0.07658 0.02994 71 2PX -0.18179 -0.05323 0.11965 -0.02750 -0.17417 72 2PY -0.43153 -0.38024 0.03951 0.27254 -0.05972 73 2PZ 0.18935 0.00888 0.21916 0.14515 0.11643 74 3S -1.35453 -0.49368 -0.19830 -0.88297 -0.04555 75 3PX 0.73027 0.17902 -0.18263 0.18438 0.57220 76 3PY 1.10599 1.17796 -0.02605 -0.60402 0.56080 77 3PZ -0.70762 -0.22612 -0.55582 -0.47783 -0.48976 78 4XX 0.00854 0.02160 0.02301 -0.02160 0.01864 79 4YY -0.03529 -0.03474 -0.01659 -0.01566 -0.00760 80 4ZZ 0.01896 0.01539 -0.02915 0.00281 -0.01239 81 4XY 0.00599 0.00589 0.08188 0.00065 0.00121 82 4XZ 0.00446 -0.02043 0.01862 0.04492 -0.02132 83 4YZ -0.00853 0.00060 0.01215 -0.02206 0.00453 84 10 H 1S -0.08931 -0.09934 -0.11467 -0.01203 -0.17252 85 2S -0.27922 -0.27602 -0.11277 -0.12616 -0.24101 86 11 H 1S -0.16702 -0.09439 0.26511 -0.14317 0.00016 87 2S -0.29324 -0.23798 -0.07180 0.08457 -0.29289 88 12 C 1S 0.03344 0.01269 0.00232 -0.02057 0.00225 89 2S -0.36318 -0.14246 -0.06148 0.07659 -0.02996 90 2PX 0.18188 0.05334 0.11946 -0.02753 0.17418 91 2PY -0.43146 -0.38019 -0.03935 -0.27245 -0.05969 92 2PZ -0.18923 -0.00879 0.21920 0.14521 -0.11630 93 3S 1.35456 0.49368 -0.19891 -0.88296 0.04524 94 3PX -0.73051 -0.17932 -0.18180 0.18453 -0.57221 95 3PY 1.10576 1.17785 0.02545 0.60352 0.56073 96 3PZ 0.70722 0.22580 -0.55639 -0.47798 0.48909 97 4XX -0.00855 -0.02160 0.02304 -0.02158 -0.01865 98 4YY 0.03530 0.03474 -0.01662 -0.01567 0.00760 99 4ZZ -0.01897 -0.01539 -0.02913 0.00281 0.01238 100 4XY 0.00595 0.00585 -0.08187 -0.00066 0.00114 101 4XZ -0.00446 0.02043 0.01862 0.04489 0.02133 102 4YZ -0.00854 0.00058 -0.01216 0.02206 0.00455 103 13 H 1S 0.16703 0.09450 0.26504 -0.14310 0.00003 104 2S 0.29320 0.23793 -0.07202 0.08439 0.29269 105 14 H 1S 0.08923 0.09928 -0.11474 -0.01216 0.17245 106 2S 0.27918 0.27600 -0.11302 -0.12625 0.24079 107 15 C 1S 0.00000 0.00000 0.00619 -0.02053 -0.00001 108 2S 0.00000 -0.00001 -0.09205 -0.00951 0.00003 109 2PX 0.00000 0.00001 0.01957 -0.03797 -0.00010 110 2PY -0.01456 0.05928 -0.00002 0.00003 -0.04079 111 2PZ 0.00003 0.00004 0.15464 -0.04685 -0.00018 112 3S -0.00002 0.00000 0.06213 0.10417 0.00005 113 3PX -0.00003 -0.00001 -0.30951 -0.03025 0.00039 114 3PY 0.01167 -0.09543 0.00004 -0.00009 0.17811 115 3PZ -0.00007 -0.00013 -0.41105 0.24279 0.00058 116 4XX 0.00000 0.00000 0.00406 0.01177 0.00003 117 4YY -0.00001 0.00000 -0.02021 0.00829 0.00004 118 4ZZ 0.00001 0.00001 0.01101 -0.04668 -0.00006 119 4XY 0.00649 -0.01354 0.00000 0.00000 -0.00509 120 4XZ 0.00000 -0.00001 -0.05214 0.01092 0.00006 121 4YZ -0.00623 -0.00342 0.00000 0.00000 0.00594 122 16 C 1S 0.00301 -0.01236 0.01252 -0.01722 -0.00357 123 2S 0.14487 0.01087 -0.24293 -0.17812 -0.30949 124 2PX -0.25109 0.24592 0.00239 0.08640 0.33632 125 2PY 0.09193 0.03582 0.19384 0.05983 -0.35312 126 2PZ 0.00406 0.02756 -0.30355 0.10747 0.10842 127 3S -0.82824 0.15685 0.58330 0.73256 1.81418 128 3PX 0.69239 -0.66920 -0.20388 -0.10478 -0.96948 129 3PY -0.46503 -0.11385 -0.42034 -0.34506 1.05959 130 3PZ -0.46828 0.05543 0.52432 0.00354 0.36075 131 4XX 0.01584 0.02126 0.02834 0.00626 -0.02783 132 4YY -0.01912 -0.00451 -0.00310 -0.01200 0.05515 133 4ZZ 0.00199 -0.00772 -0.03119 -0.02418 -0.01516 134 4XY -0.00552 0.00003 0.01236 0.04184 0.01510 135 4XZ 0.01721 -0.01093 -0.01008 -0.00442 -0.00248 136 4YZ -0.00195 -0.00792 0.01283 -0.01986 -0.00174 137 17 C 1S -0.00301 0.01236 0.01251 -0.01722 0.00355 138 2S -0.14492 -0.01092 -0.24291 -0.17829 0.30954 139 2PX 0.25114 -0.24591 0.00237 0.08659 -0.33619 140 2PY 0.09194 0.03581 -0.19388 -0.05964 -0.35322 141 2PZ -0.00412 -0.02760 -0.30362 0.10752 -0.10826 142 3S 0.82831 -0.15674 0.58329 0.73370 -1.81368 143 3PX -0.69247 0.66920 -0.20387 -0.10539 0.96922 144 3PY -0.46511 -0.11382 0.42051 0.34436 1.06014 145 3PZ 0.46836 -0.05531 0.52459 0.00394 -0.36083 146 4XX -0.01584 -0.02125 0.02836 0.00624 0.02784 147 4YY 0.01911 0.00451 -0.00311 -0.01197 -0.05513 148 4ZZ -0.00199 0.00772 -0.03120 -0.02418 0.01512 149 4XY -0.00552 0.00003 -0.01236 -0.04184 0.01498 150 4XZ -0.01721 0.01093 -0.01009 -0.00443 0.00249 151 4YZ -0.00196 -0.00794 -0.01283 0.01986 -0.00169 152 18 H 1S 0.00004 0.00005 0.13358 -0.27278 -0.00032 153 2S 0.00000 0.00003 0.03667 0.00110 0.00001 154 19 H 1S -0.03768 -0.14251 0.09275 -0.15545 0.00459 155 2S -0.30784 0.04327 -0.05781 -0.10483 0.30462 156 20 H 1S 0.03776 0.14259 0.09269 -0.15538 -0.00504 157 2S 0.30783 -0.04328 -0.05780 -0.10456 -0.30445 158 21 H 1S -0.00002 -0.00002 -0.20244 -0.11891 0.00015 159 2S -0.00002 -0.00002 -0.17286 0.04201 0.00018 160 22 O 1S -0.00306 0.00532 0.00254 0.01048 0.00591 161 2S -0.08953 0.08653 0.03188 -0.03921 0.05295 162 2PX -0.07767 0.11959 0.13647 0.13294 0.06781 163 2PY -0.03028 0.05694 0.09916 0.07878 0.01616 164 2PZ -0.01281 0.13671 0.09677 0.01339 0.01191 165 3S 0.51411 -0.46022 -0.39344 -0.21350 -0.50783 166 3PX 0.13521 -0.12469 -0.21856 -0.22013 -0.19607 167 3PY 0.08222 -0.06046 -0.05734 -0.05992 -0.10757 168 3PZ -0.06453 -0.00464 0.05048 0.05636 0.12980 169 4XX -0.01616 0.00965 -0.03324 -0.01997 0.01822 170 4YY -0.02506 0.03830 0.02545 -0.01240 -0.00106 171 4ZZ -0.01864 0.02237 0.01077 0.00365 0.02304 172 4XY 0.00929 -0.00120 -0.00983 -0.00298 -0.02225 173 4XZ -0.01857 0.00570 0.04168 -0.00043 0.02490 174 4YZ -0.02211 0.01684 0.00349 0.02437 0.04003 175 23 O 1S 0.00306 -0.00532 0.00254 0.01048 -0.00589 176 2S 0.08957 -0.08650 0.03191 -0.03916 -0.05298 177 2PX 0.07771 -0.11956 0.13651 0.13299 -0.06773 178 2PY -0.03026 0.05695 -0.09918 -0.07876 0.01589 179 2PZ 0.01282 -0.13667 0.09679 0.01335 -0.01198 180 3S -0.51423 0.46009 -0.39363 -0.21385 0.50741 181 3PX -0.13525 0.12464 -0.21866 -0.22027 0.19581 182 3PY 0.08221 -0.06042 0.05734 0.05997 -0.10728 183 3PZ 0.06456 0.00464 0.05049 0.05648 -0.12982 184 4XX 0.01616 -0.00965 -0.03323 -0.01995 -0.01823 185 4YY 0.02508 -0.03829 0.02548 -0.01239 0.00100 186 4ZZ 0.01865 -0.02236 0.01078 0.00367 -0.02299 187 4XY 0.00929 -0.00120 0.00982 0.00299 -0.02223 188 4XZ 0.01858 -0.00569 0.04168 -0.00042 -0.02494 189 4YZ -0.02211 0.01685 -0.00349 -0.02439 0.03997 86 87 88 89 90 V V V V V Eigenvalues -- 0.74708 0.76305 0.80486 0.81301 0.82474 1 1 C 1S 0.01221 -0.02004 0.02024 0.01431 0.00355 2 2S -0.02232 0.21876 -0.05087 -0.07756 -0.04111 3 2PX -0.22131 0.07109 -0.06546 -0.17878 0.09737 4 2PY 0.11382 -0.16087 0.17423 0.23614 0.00315 5 2PZ -0.05032 -0.20229 -0.02545 -0.05895 -0.06327 6 3S -0.27178 -0.95311 -0.57530 0.97432 -0.19829 7 3PX 0.17035 -0.23184 0.28363 0.25700 -0.19326 8 3PY -0.25389 0.45433 -0.64301 -0.65062 0.08904 9 3PZ 0.39477 0.45512 0.66264 -0.05474 0.20538 10 4XX -0.02253 0.02452 -0.00098 -0.04548 0.00857 11 4YY 0.01613 -0.00381 -0.02836 0.01699 -0.00642 12 4ZZ 0.00168 -0.02143 0.02642 0.02662 -0.00916 13 4XY 0.00061 0.02102 -0.00257 -0.02251 0.01102 14 4XZ -0.00213 -0.00216 -0.01638 -0.00747 -0.01046 15 4YZ -0.05013 -0.05557 -0.00009 0.02727 -0.02499 16 2 C 1S 0.01222 -0.02003 -0.02024 0.01429 0.00357 17 2S -0.02232 0.21871 0.05082 -0.07746 -0.04138 18 2PX -0.22097 0.07119 0.06552 -0.17877 0.09729 19 2PY -0.11365 0.16100 0.17430 -0.23597 -0.00288 20 2PZ -0.05021 -0.20231 0.02548 -0.05890 -0.06326 21 3S -0.27156 -0.95263 0.57487 0.97466 -0.19685 22 3PX 0.16974 -0.23204 -0.28373 0.25708 -0.19280 23 3PY 0.25386 -0.45445 -0.64330 0.64997 -0.08952 24 3PZ 0.39415 0.45490 -0.66258 -0.05547 0.20502 25 4XX -0.02254 0.02451 0.00100 -0.04547 0.00855 26 4YY 0.01615 -0.00379 0.02834 0.01701 -0.00639 27 4ZZ 0.00169 -0.02142 -0.02642 0.02660 -0.00917 28 4XY -0.00061 -0.02102 -0.00259 0.02251 -0.01102 29 4XZ -0.00213 -0.00216 0.01637 -0.00747 -0.01045 30 4YZ 0.05014 0.05557 -0.00006 -0.02726 0.02498 31 3 C 1S -0.01330 0.00257 0.01210 -0.01070 -0.00455 32 2S -0.02109 0.13453 -0.15473 0.27153 -0.12685 33 2PX 0.05410 -0.03460 -0.34002 0.02893 -0.08320 34 2PY 0.28868 -0.10288 0.08674 -0.12308 0.03057 35 2PZ 0.05026 -0.55742 -0.16221 0.18842 -0.06276 36 3S 0.25788 0.13575 0.58165 -0.73594 0.49436 37 3PX -0.13916 -0.12652 1.21168 -0.01504 0.14557 38 3PY -1.04256 -0.00923 -0.02336 0.13556 -0.10984 39 3PZ 0.15837 1.25993 -0.06867 -0.78506 0.23222 40 4XX -0.01098 -0.03176 0.02418 -0.00884 0.00133 41 4YY 0.03197 0.02714 -0.03337 0.01842 -0.01718 42 4ZZ -0.01939 0.03467 0.01518 -0.00202 0.00396 43 4XY -0.00144 0.00036 -0.01275 -0.00435 0.00288 44 4XZ 0.00290 -0.00951 -0.01783 -0.00125 0.00677 45 4YZ 0.00551 -0.04401 0.00464 0.01691 -0.00797 46 4 C 1S -0.01329 0.00256 -0.01209 -0.01071 -0.00456 47 2S -0.02108 0.13462 0.15457 0.27161 -0.12684 48 2PX 0.05443 -0.03430 0.34002 0.02901 -0.08318 49 2PY -0.28884 0.10284 0.08666 0.12306 -0.03063 50 2PZ 0.05044 -0.55741 0.16220 0.18863 -0.06287 51 3S 0.25847 0.13563 -0.58123 -0.73572 0.49450 52 3PX -0.13977 -0.12721 -1.21185 -0.01517 0.14552 53 3PY 1.04311 0.00952 -0.02330 -0.13522 0.11033 54 3PZ 0.15829 1.26025 0.06896 -0.78533 0.23314 55 4XX -0.01097 -0.03177 -0.02417 -0.00884 0.00130 56 4YY 0.03196 0.02715 0.03336 0.01843 -0.01716 57 4ZZ -0.01937 0.03469 -0.01519 -0.00202 0.00396 58 4XY 0.00147 -0.00035 -0.01275 0.00434 -0.00288 59 4XZ 0.00288 -0.00951 0.01783 -0.00125 0.00679 60 4YZ -0.00552 0.04401 0.00465 -0.01692 0.00798 61 5 H 1S 0.15953 -0.03622 0.01142 0.02823 0.08469 62 2S -0.32046 -0.11171 -0.43473 -0.21002 -0.17888 63 6 H 1S 0.15964 -0.03615 -0.01131 0.02822 0.08470 64 2S -0.32045 -0.11173 0.43470 -0.20950 -0.17869 65 7 H 1S 0.03192 0.13877 -0.02178 0.04555 -0.05991 66 2S 0.43271 -0.05388 0.10148 0.00547 0.03184 67 8 H 1S 0.03183 0.13874 0.02174 0.04549 -0.05992 68 2S 0.43292 -0.05374 -0.10153 0.00562 0.03201 69 9 C 1S 0.00493 0.02119 -0.00062 0.00547 -0.00248 70 2S -0.06882 0.08095 -0.01307 0.05597 0.04220 71 2PX -0.04971 0.18928 0.01350 0.01744 -0.02787 72 2PY -0.14848 -0.13625 0.22722 0.00295 0.03286 73 2PZ 0.05475 -0.02908 0.38730 -0.06975 -0.03307 74 3S 0.26777 0.14572 0.07884 -0.35948 -0.14388 75 3PX 0.21927 -0.65394 0.23010 0.00992 0.03179 76 3PY 0.45950 0.14973 -1.04903 -0.17405 -0.06001 77 3PZ -0.30506 0.14134 -1.30877 0.19090 -0.01527 78 4XX -0.00634 0.02777 -0.04700 0.02607 0.00364 79 4YY 0.01691 0.00219 0.01878 -0.00964 0.00599 80 4ZZ -0.01474 0.00980 0.02142 -0.00798 -0.00602 81 4XY 0.04705 0.00060 -0.00243 -0.00567 0.01019 82 4XZ -0.01872 -0.00567 0.01296 0.00611 0.01202 83 4YZ -0.02498 0.04250 -0.01032 0.00552 0.01624 84 10 H 1S -0.01809 0.08884 0.17658 -0.00364 -0.05377 85 2S -0.26072 0.15223 -0.54925 0.21713 0.08015 86 11 H 1S 0.05707 0.24700 -0.19034 0.11700 0.02705 87 2S -0.20333 0.20520 0.36136 -0.02021 -0.04405 88 12 C 1S 0.00493 0.02120 0.00061 0.00547 -0.00247 89 2S -0.06879 0.08090 0.01305 0.05606 0.04206 90 2PX -0.05004 0.18928 -0.01360 0.01737 -0.02747 91 2PY 0.14846 0.13642 0.22719 -0.00294 -0.03272 92 2PZ 0.05479 -0.02908 -0.38742 -0.06991 -0.03273 93 3S 0.26770 0.14575 -0.07847 -0.35985 -0.14381 94 3PX 0.22047 -0.65396 -0.22992 0.01013 0.03049 95 3PY -0.45987 -0.15056 -1.04916 0.17388 0.05928 96 3PZ -0.30541 0.14120 1.30890 0.19114 -0.01614 97 4XX -0.00631 0.02779 0.04700 0.02610 0.00364 98 4YY 0.01690 0.00216 -0.01876 -0.00963 0.00597 99 4ZZ -0.01476 0.00979 -0.02143 -0.00800 -0.00603 100 4XY -0.04705 -0.00059 -0.00244 0.00567 -0.01018 101 4XZ -0.01874 -0.00568 -0.01295 0.00611 0.01203 102 4YZ 0.02496 -0.04250 -0.01036 -0.00553 -0.01623 103 13 H 1S 0.05702 0.24705 0.19034 0.11712 0.02707 104 2S -0.20377 0.20501 -0.36161 -0.02048 -0.04348 105 14 H 1S -0.01824 0.08877 -0.17677 -0.00381 -0.05366 106 2S -0.26088 0.15210 0.54933 0.21740 0.07939 107 15 C 1S 0.01026 -0.01308 0.00002 -0.03638 0.04841 108 2S 0.06039 0.09780 0.00006 -0.29450 0.17740 109 2PX -0.10443 -0.07454 0.00009 -0.33812 -0.11384 110 2PY 0.00004 0.00001 0.00343 0.00004 0.00005 111 2PZ -0.25452 -0.04916 0.00004 -0.54426 -0.68812 112 3S -0.01746 -0.15509 -0.00017 0.67905 -0.44910 113 3PX 0.65954 0.20889 -0.00012 0.61398 0.35076 114 3PY -0.00018 -0.00006 -0.07795 -0.00009 -0.00010 115 3PZ 0.78225 0.14695 -0.00013 1.32605 1.42393 116 4XX 0.05425 -0.01383 0.00002 -0.05374 -0.04495 117 4YY 0.05374 0.03184 0.00000 -0.02644 0.01357 118 4ZZ -0.06081 -0.01814 0.00002 0.01007 0.11147 119 4XY 0.00000 0.00000 -0.01158 0.00000 0.00000 120 4XZ 0.11369 0.00884 0.00002 -0.06831 -0.07692 121 4YZ 0.00000 0.00000 0.01395 0.00000 -0.00001 122 16 C 1S -0.00482 -0.00630 0.00771 0.00233 -0.02181 123 2S 0.13218 0.14652 -0.06512 0.03748 0.01823 124 2PX -0.01094 0.16304 0.14948 0.09579 0.02936 125 2PY 0.02979 0.09316 -0.45785 -0.11435 0.01704 126 2PZ 0.02768 0.20278 -0.16801 -0.02398 -0.01176 127 3S -0.12776 0.23470 1.02549 -0.13350 0.06181 128 3PX -0.12375 -0.10724 -0.61650 -0.23545 -0.04018 129 3PY -0.12507 -0.32920 1.70499 0.30849 -0.11668 130 3PZ -0.06549 -0.18941 0.36399 0.14874 -0.05723 131 4XX 0.01210 -0.02360 -0.01205 0.02511 -0.04624 132 4YY 0.02134 0.03118 0.07974 -0.01741 0.01784 133 4ZZ -0.01804 0.00372 -0.02497 0.02678 -0.01480 134 4XY 0.07015 0.03949 0.00314 0.00065 0.00226 135 4XZ 0.02709 -0.02694 0.01694 -0.05696 0.05356 136 4YZ -0.05115 0.01246 -0.01772 0.02227 -0.02976 137 17 C 1S -0.00483 -0.00630 -0.00772 0.00233 -0.02182 138 2S 0.13182 0.14636 0.06511 0.03744 0.01840 139 2PX -0.01055 0.16316 -0.14948 0.09574 0.02936 140 2PY -0.02933 -0.09307 -0.45787 0.11409 -0.01684 141 2PZ 0.02766 0.20273 0.16795 -0.02373 -0.01221 142 3S -0.12549 0.23572 -1.02557 -0.13398 0.06239 143 3PX -0.12506 -0.10770 0.61651 -0.23507 -0.04068 144 3PY 0.12363 0.32874 1.70504 -0.30747 0.11525 145 3PZ -0.06465 -0.18886 -0.36387 0.14801 -0.05555 146 4XX 0.01209 -0.02360 0.01202 0.02510 -0.04623 147 4YY 0.02140 0.03120 -0.07973 -0.01745 0.01788 148 4ZZ -0.01806 0.00371 0.02497 0.02679 -0.01479 149 4XY -0.07017 -0.03950 0.00314 -0.00064 -0.00227 150 4XZ 0.02707 -0.02695 -0.01688 -0.05696 0.05355 151 4YZ 0.05116 -0.01245 -0.01771 -0.02228 0.02977 152 18 H 1S -0.33019 -0.14066 0.00013 0.00712 0.76013 153 2S 0.03549 0.06881 0.00007 -1.06663 -1.32161 154 19 H 1S -0.30458 0.03187 -0.16000 0.11621 -0.23276 155 2S 0.30870 -0.22593 0.76540 0.03748 0.12760 156 20 H 1S -0.30464 0.03185 0.15987 0.11633 -0.23280 157 2S 0.30931 -0.22567 -0.76520 0.03673 0.12891 158 21 H 1S 0.42935 -0.10610 0.00022 -0.53922 -0.10193 159 2S 0.18985 0.23686 -0.00020 1.03413 1.09342 160 22 O 1S 0.01075 0.00576 -0.00411 0.00802 -0.00382 161 2S 0.03444 -0.02264 0.03053 -0.18144 0.17789 162 2PX -0.04301 0.07614 -0.01813 0.19284 -0.17578 163 2PY 0.16259 0.08068 0.01314 0.04392 -0.02572 164 2PZ -0.07634 0.00935 -0.00089 -0.07581 0.20055 165 3S -0.25844 -0.07765 -0.13729 0.00563 -0.14734 166 3PX -0.05322 -0.11336 0.10045 -0.26607 0.11905 167 3PY -0.19186 -0.03875 -0.12397 -0.23152 0.13608 168 3PZ -0.04970 0.02477 -0.02618 -0.06395 -0.31850 169 4XX 0.00694 0.00827 0.01904 -0.04719 0.07343 170 4YY -0.02048 -0.01746 -0.02964 -0.06179 0.06072 171 4ZZ 0.04608 -0.01045 0.01718 -0.05524 0.03657 172 4XY -0.01372 -0.00859 -0.03109 0.02247 -0.03530 173 4XZ -0.03087 -0.00711 0.00348 0.03577 0.00758 174 4YZ 0.03915 0.01436 0.01024 -0.03354 -0.02396 175 23 O 1S 0.01076 0.00577 0.00410 0.00802 -0.00381 176 2S 0.03449 -0.02260 -0.03036 -0.18146 0.17795 177 2PX -0.04292 0.07619 0.01792 0.19285 -0.17580 178 2PY -0.16262 -0.08069 0.01318 -0.04391 0.02571 179 2PZ -0.07634 0.00936 0.00094 -0.07579 0.20046 180 3S -0.25915 -0.07804 0.13721 0.00581 -0.14782 181 3PX -0.05352 -0.11355 -0.10020 -0.26606 0.11893 182 3PY 0.19203 0.03881 -0.12410 0.23145 -0.13591 183 3PZ -0.04952 0.02484 0.02614 -0.06392 -0.31848 184 4XX 0.00695 0.00827 -0.01899 -0.04719 0.07345 185 4YY -0.02047 -0.01745 0.02970 -0.06178 0.06072 186 4ZZ 0.04611 -0.01043 -0.01713 -0.05525 0.03660 187 4XY 0.01376 0.00860 -0.03108 -0.02250 0.03532 188 4XZ -0.03083 -0.00709 -0.00349 0.03576 0.00760 189 4YZ -0.03921 -0.01438 0.01024 0.03354 0.02396 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84911 0.85913 0.86660 1 1 C 1S -0.01249 -0.01452 -0.01498 0.00236 -0.02008 2 2S 0.25386 0.11416 -0.04211 0.05274 0.19905 3 2PX 0.03017 -0.02940 -0.33322 0.01733 -0.18890 4 2PY 0.35224 -0.15335 -0.43376 0.10256 -0.09686 5 2PZ 0.04057 0.09012 0.27526 -0.19360 0.45528 6 3S -1.50770 -0.56978 1.45351 0.40655 0.16821 7 3PX -0.19889 0.11920 1.39311 -0.03484 0.57341 8 3PY -0.79578 0.33857 1.94858 -0.34590 0.59495 9 3PZ 0.26953 -0.13019 -1.49207 0.25154 -1.43807 10 4XX 0.01684 0.01187 -0.01006 -0.03514 0.01871 11 4YY -0.04398 0.00439 0.06329 0.01873 0.03643 12 4ZZ 0.02809 -0.01555 -0.01931 0.01812 -0.00624 13 4XY -0.00169 0.00062 0.00842 -0.02051 -0.01835 14 4XZ -0.02264 0.01509 0.00481 0.01952 0.03007 15 4YZ -0.00639 0.00048 -0.00570 -0.00659 0.04852 16 2 C 1S 0.01251 -0.01438 0.01510 0.00238 0.02009 17 2S -0.25400 0.11428 0.04102 0.05278 -0.19902 18 2PX -0.03030 -0.02655 0.33337 0.01772 0.18899 19 2PY 0.35195 0.15016 -0.43506 -0.10285 -0.09680 20 2PZ -0.04061 0.08770 -0.27590 -0.19433 -0.45523 21 3S 1.50895 -0.58082 -1.44800 0.40440 -0.16909 22 3PX 0.19909 0.10709 -1.39376 -0.03634 -0.57357 23 3PY -0.79501 -0.32347 1.95137 0.34754 0.59476 24 3PZ -0.26962 -0.11707 1.49264 0.25461 1.43851 25 4XX -0.01689 0.01194 0.00997 -0.03513 -0.01869 26 4YY 0.04399 0.00392 -0.06335 0.01867 -0.03642 27 4ZZ -0.02804 -0.01546 0.01945 0.01812 0.00622 28 4XY -0.00167 -0.00054 0.00842 0.02049 -0.01836 29 4XZ 0.02264 0.01511 -0.00496 0.01950 -0.03006 30 4YZ -0.00642 -0.00056 -0.00574 0.00664 0.04856 31 3 C 1S 0.01293 0.01205 -0.00775 0.00056 0.02483 32 2S -0.06623 -0.00549 -0.06927 0.09009 -0.23057 33 2PX -0.13262 0.14343 -0.25095 0.02719 0.02280 34 2PY 0.00013 0.17194 0.24034 -0.04579 -0.23505 35 2PZ 0.00510 -0.02282 0.16228 0.01882 -0.12389 36 3S 0.32085 -0.20155 1.44580 -0.05925 0.78228 37 3PX 0.48957 -0.31500 1.39883 0.19614 -0.30444 38 3PY 0.28831 -0.28416 -1.22266 -0.00061 0.25794 39 3PZ -0.74850 0.38791 -0.48877 -0.32956 0.36087 40 4XX 0.03972 0.01099 -0.01080 0.01115 -0.05055 41 4YY -0.04020 0.00996 -0.00031 -0.00267 0.08247 42 4ZZ 0.01086 -0.00408 0.03243 0.00409 -0.03977 43 4XY -0.00200 -0.00941 0.03200 0.01351 -0.00921 44 4XZ -0.03137 0.00023 -0.00021 -0.00557 0.00510 45 4YZ 0.00531 -0.00708 0.00130 -0.00989 -0.04975 46 4 C 1S -0.01295 0.01211 0.00765 0.00056 -0.02484 47 2S 0.06646 -0.00497 0.06929 0.09009 0.23062 48 2PX 0.13259 0.14588 0.24969 0.02725 -0.02279 49 2PY 0.00036 -0.16952 0.24204 0.04609 -0.23546 50 2PZ -0.00484 -0.02411 -0.16192 0.01901 0.12379 51 3S -0.32144 -0.21519 -1.44430 -0.06063 -0.78221 52 3PX -0.48956 -0.32831 -1.39610 0.19607 0.30423 53 3PY 0.28794 0.27282 -1.22590 -0.00104 0.25919 54 3PZ 0.74735 0.39250 0.48474 -0.33027 -0.36011 55 4XX -0.03973 0.01099 0.01071 0.01118 0.05055 56 4YY 0.04020 0.01007 0.00022 -0.00271 -0.08247 57 4ZZ -0.01087 -0.00443 -0.03241 0.00406 0.03980 58 4XY -0.00202 0.00971 0.03194 -0.01349 -0.00922 59 4XZ 0.03136 0.00031 0.00021 -0.00556 -0.00511 60 4YZ 0.00529 0.00710 0.00123 0.00981 -0.04976 61 5 H 1S -0.00725 -0.08647 -0.17943 0.01239 -0.32300 62 2S -0.22437 0.33804 1.42154 -0.26859 1.28236 63 6 H 1S 0.00735 -0.08504 0.18016 0.01278 0.32305 64 2S 0.22404 0.32620 -1.42409 -0.27079 -1.28252 65 7 H 1S -0.00287 -0.01776 -0.15595 0.01226 0.27993 66 2S -0.03436 0.18797 0.62621 0.04706 -0.68879 67 8 H 1S 0.00292 -0.01617 0.15616 0.01229 -0.28011 68 2S 0.03424 0.18167 -0.62834 0.04639 0.68965 69 9 C 1S -0.00708 -0.00211 -0.00894 0.01126 -0.00078 70 2S 0.15887 -0.23621 0.11130 0.18738 -0.05348 71 2PX -0.38900 0.16789 -0.00421 0.39028 -0.18630 72 2PY 0.22262 -0.09716 0.18064 0.04246 -0.14436 73 2PZ -0.24052 0.31175 0.15153 0.28273 -0.18846 74 3S -0.14489 0.88173 -0.87698 -0.76137 0.07380 75 3PX 1.39319 -0.17948 0.25681 -0.62049 0.42799 76 3PY -1.09182 0.43307 -0.93220 -0.32882 0.51527 77 3PZ 0.41663 -0.46231 -1.14741 -0.36756 0.85212 78 4XX -0.01273 -0.06144 0.03319 -0.02708 0.00382 79 4YY 0.02648 -0.00708 0.02135 0.00216 -0.01358 80 4ZZ 0.00691 0.03923 -0.06755 0.05606 0.00071 81 4XY 0.00454 -0.04186 0.00467 -0.07055 0.01466 82 4XZ -0.00588 -0.02788 0.04348 0.02893 -0.00052 83 4YZ 0.00812 -0.08282 0.00649 -0.03932 -0.00628 84 10 H 1S -0.09521 0.28431 -0.15743 0.37603 0.01479 85 2S 0.65431 -0.85476 -0.06883 -0.43481 0.42652 86 11 H 1S -0.05952 -0.34715 0.12603 -0.17122 0.06938 87 2S -0.48247 0.33475 0.10612 0.85438 -0.56196 88 12 C 1S 0.00709 -0.00203 0.00895 0.01127 0.00078 89 2S -0.15861 -0.23751 -0.10930 0.18736 0.05345 90 2PX 0.38873 0.16828 0.00248 0.39041 0.18604 91 2PY 0.22258 0.09917 0.17976 -0.04248 -0.14425 92 2PZ 0.24014 0.31064 -0.15441 0.28306 0.18827 93 3S 0.14382 0.89001 0.86948 -0.76071 -0.07334 94 3PX -1.39274 -0.18332 -0.25486 -0.62101 -0.42741 95 3PY -1.09154 -0.44275 -0.92826 0.32924 0.51461 96 3PZ -0.41598 -0.45202 1.15171 -0.36850 -0.85202 97 4XX 0.01280 -0.06173 -0.03262 -0.02711 -0.00382 98 4YY -0.02647 -0.00729 -0.02129 0.00219 0.01362 99 4ZZ -0.00696 0.03980 0.06717 0.05608 -0.00075 100 4XY 0.00448 0.04188 0.00425 0.07054 0.01465 101 4XZ 0.00591 -0.02829 -0.04327 0.02887 0.00049 102 4YZ 0.00802 0.08290 0.00572 0.03935 -0.00628 103 13 H 1S 0.05997 -0.34812 -0.12284 -0.17131 -0.06947 104 2S 0.48205 0.33424 -0.10955 0.85493 0.56151 105 14 H 1S 0.09482 0.28588 0.15467 0.37605 -0.01497 106 2S -0.65313 -0.85474 0.07665 -0.43544 -0.42634 107 15 C 1S 0.00000 -0.02391 0.00010 0.02833 -0.00002 108 2S -0.00032 0.31717 -0.00137 -0.59456 0.00053 109 2PX 0.00016 -0.19435 0.00078 0.21541 -0.00018 110 2PY -0.00077 0.00000 -0.00219 0.00000 0.00929 111 2PZ 0.00041 -0.19932 0.00080 -0.11656 0.00010 112 3S 0.00064 -0.61715 0.00269 1.22590 -0.00111 113 3PX -0.00046 0.53309 -0.00222 -0.50021 0.00045 114 3PY -0.00697 -0.00045 -0.09534 -0.00001 -0.00536 115 3PZ -0.00073 0.29151 -0.00117 0.49300 -0.00040 116 4XX 0.00007 -0.06526 0.00026 0.07534 -0.00006 117 4YY -0.00005 0.06297 -0.00027 -0.11126 0.00009 118 4ZZ -0.00006 0.01436 -0.00006 -0.00164 0.00001 119 4XY -0.00331 0.00005 0.01039 0.00000 -0.00181 120 4XZ 0.00007 -0.04602 0.00018 0.02629 -0.00001 121 4YZ -0.00987 0.00003 0.00671 -0.00001 -0.00534 122 16 C 1S 0.01140 0.01842 0.01116 -0.00752 -0.00192 123 2S -0.20700 -0.10861 -0.01747 -0.17916 -0.03695 124 2PX 0.03444 -0.28126 0.01736 0.14923 0.06431 125 2PY 0.07546 0.17991 0.09716 -0.06872 -0.29332 126 2PZ 0.43093 0.18689 0.20897 -0.07135 -0.13767 127 3S -0.14347 0.27445 -0.03056 0.21972 0.57092 128 3PX 0.25670 0.44007 0.06739 -0.38600 -0.27749 129 3PY -0.86403 -0.36990 -0.06341 0.12939 0.85352 130 3PZ -1.63424 -0.45495 -0.71854 0.25989 0.42895 131 4XX -0.00626 -0.00619 -0.03307 0.03815 0.01769 132 4YY -0.02543 0.00687 -0.00861 -0.02730 0.03879 133 4ZZ -0.02269 -0.01027 0.03382 -0.01443 -0.03352 134 4XY -0.00161 -0.00523 -0.01219 -0.00301 0.01096 135 4XZ 0.01040 -0.01901 -0.00452 0.00250 0.01685 136 4YZ 0.00335 0.01478 0.00895 0.03393 -0.01821 137 17 C 1S -0.01141 0.01830 -0.01131 -0.00752 0.00193 138 2S 0.20713 -0.10806 0.01840 -0.17900 0.03738 139 2PX -0.03404 -0.28148 -0.01497 0.14912 -0.06456 140 2PY 0.07581 -0.17903 0.09871 0.06836 -0.29333 141 2PZ -0.43123 0.18440 -0.21054 -0.07118 0.13760 142 3S 0.14294 0.27441 0.02822 0.21836 -0.57169 143 3PX -0.25734 0.43919 -0.07103 -0.38541 0.27793 144 3PY -0.86497 0.36853 -0.06663 -0.12795 0.85351 145 3PZ 1.63493 -0.44608 0.72233 0.25923 -0.42892 146 4XX 0.00630 -0.00589 0.03311 0.03814 -0.01771 147 4YY 0.02539 0.00697 0.00855 -0.02735 -0.03875 148 4ZZ 0.02274 -0.01052 -0.03372 -0.01441 0.03354 149 4XY -0.00160 0.00512 -0.01221 0.00301 0.01091 150 4XZ -0.01042 -0.01900 0.00466 0.00249 -0.01683 151 4YZ 0.00333 -0.01470 0.00909 -0.03395 -0.01816 152 18 H 1S -0.00034 -0.00179 0.00003 0.18051 -0.00013 153 2S 0.00055 -0.02474 0.00000 -0.75978 0.00065 154 19 H 1S 0.01653 0.09890 0.22788 0.00671 -0.23068 155 2S -1.13655 -0.48828 -0.51990 0.13461 0.63627 156 20 H 1S -0.01637 0.09691 -0.22870 0.00691 0.23059 157 2S 1.13709 -0.48201 0.52394 0.13381 -0.63596 158 21 H 1S 0.00036 -0.40954 0.00163 0.47366 -0.00034 159 2S -0.00108 0.92082 -0.00378 -0.78965 0.00065 160 22 O 1S -0.00563 -0.00135 -0.00254 0.00110 -0.00061 161 2S -0.05968 -0.08348 0.03967 0.04952 0.06786 162 2PX 0.03275 0.06112 -0.02034 -0.04895 0.04440 163 2PY 0.00379 0.03323 -0.04196 -0.02102 -0.01545 164 2PZ 0.10954 0.02576 -0.01492 0.00316 0.06114 165 3S 0.44814 0.32669 0.10536 -0.32797 -0.21271 166 3PX 0.13626 -0.03349 0.13991 -0.02740 -0.06198 167 3PY 0.10124 0.06231 0.04478 -0.04697 -0.03201 168 3PZ -0.04441 -0.06616 0.00048 -0.00486 -0.05708 169 4XX -0.01364 0.00683 0.03783 -0.04699 0.01168 170 4YY -0.01388 -0.03624 0.01550 0.05669 -0.00093 171 4ZZ -0.01919 -0.04035 -0.01257 0.02837 0.03897 172 4XY 0.01600 -0.01915 0.01337 0.03676 -0.01764 173 4XZ -0.00864 -0.01953 0.00051 0.02892 -0.01100 174 4YZ 0.00544 -0.02714 -0.01166 0.00725 0.01495 175 23 O 1S 0.00563 -0.00132 0.00255 0.00109 0.00061 176 2S 0.05964 -0.08372 -0.03904 0.04946 -0.06787 177 2PX -0.03269 0.06125 0.01983 -0.04898 -0.04428 178 2PY 0.00383 -0.03361 -0.04168 0.02100 -0.01548 179 2PZ -0.10982 0.02571 0.01466 0.00312 -0.06108 180 3S -0.44851 0.32508 -0.10796 -0.32762 0.21301 181 3PX -0.13633 -0.03495 -0.13959 -0.02731 0.06190 182 3PY 0.10148 -0.06177 0.04530 0.04689 -0.03200 183 3PZ 0.04482 -0.06610 0.00009 -0.00486 0.05702 184 4XX 0.01356 0.00652 -0.03790 -0.04701 -0.01159 185 4YY 0.01388 -0.03634 -0.01522 0.05670 0.00085 186 4ZZ 0.01921 -0.04020 0.01287 0.02833 -0.03897 187 4XY 0.01593 0.01928 0.01320 -0.03679 -0.01757 188 4XZ 0.00868 -0.01953 -0.00033 0.02891 0.01095 189 4YZ 0.00538 0.02705 -0.01188 -0.00723 0.01496 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02136 -0.00680 -0.00464 0.00554 -0.00764 2 2S 0.01121 0.10168 0.14375 -0.01999 0.32309 3 2PX -0.21914 -0.07771 0.06381 -0.00438 -0.19867 4 2PY -0.12669 0.24818 -0.09341 -0.08468 -0.20399 5 2PZ 0.26878 0.38514 -0.18934 -0.05503 0.36304 6 3S 0.25117 0.06331 -1.07483 -0.75870 -0.90264 7 3PX 0.39110 0.32390 -0.35916 0.05464 0.50385 8 3PY 0.19395 -1.47912 0.48931 0.66636 0.63515 9 3PZ -0.87729 -2.04269 1.23677 0.09881 -0.87984 10 4XX 0.02897 0.02088 0.01248 -0.00048 0.02032 11 4YY -0.01102 -0.02738 0.01766 -0.03665 0.00912 12 4ZZ -0.02054 0.03480 -0.04453 0.02694 0.02659 13 4XY -0.03164 -0.00485 0.00556 0.06954 -0.01821 14 4XZ -0.00052 -0.02677 0.00989 -0.03463 0.04270 15 4YZ 0.07049 0.02094 0.00335 -0.04746 0.04592 16 2 C 1S -0.02134 0.00682 0.00469 0.00554 -0.00764 17 2S 0.01067 -0.10182 -0.14381 -0.01998 0.32309 18 2PX -0.21911 0.07795 -0.06344 -0.00424 -0.19868 19 2PY 0.12684 0.24799 -0.09353 0.08499 0.20399 20 2PZ 0.26853 -0.38537 0.18868 -0.05565 0.36306 21 3S 0.25359 -0.06289 1.07350 -0.76008 -0.90249 22 3PX 0.39135 -0.32435 0.35862 0.05387 0.50388 23 3PY -0.19493 -1.47866 0.48869 -0.66836 -0.63517 24 3PZ -0.87702 2.04340 -1.23509 0.10250 -0.87996 25 4XX 0.02891 -0.02090 -0.01256 -0.00049 0.02032 26 4YY -0.01102 0.02739 -0.01770 -0.03660 0.00912 27 4ZZ -0.02049 -0.03479 0.04463 0.02685 0.02659 28 4XY 0.03163 -0.00485 0.00538 -0.06955 0.01821 29 4XZ -0.00053 0.02678 -0.00994 -0.03461 0.04271 30 4YZ -0.07042 0.02099 0.00355 0.04747 -0.04592 31 3 C 1S 0.00059 0.01291 0.01887 0.01043 0.01557 32 2S -0.13963 0.06873 -0.36463 -0.13158 -0.01546 33 2PX -0.02529 0.20295 0.00453 0.01525 -0.00092 34 2PY -0.21570 0.08411 -0.56238 -0.10780 -0.24427 35 2PZ 0.08243 -0.18601 0.22038 -0.06103 -0.01838 36 3S -0.17940 0.84706 0.34229 0.35985 -0.09792 37 3PX 0.09509 -0.71800 0.49766 -0.46960 -0.15688 38 3PY 0.76408 -0.45471 1.66259 0.42140 0.79110 39 3PZ -0.45338 1.62365 -1.10943 0.85497 0.22213 40 4XX -0.01888 0.01327 -0.02537 0.01859 -0.00325 41 4YY 0.00716 0.00987 0.06496 0.00380 0.03558 42 4ZZ -0.03121 0.01746 -0.07996 -0.03193 -0.03981 43 4XY -0.02637 0.00761 -0.02748 -0.00937 -0.00296 44 4XZ 0.02744 -0.03114 0.00579 -0.02196 -0.03277 45 4YZ 0.01744 -0.05799 0.04528 -0.03366 0.01634 46 4 C 1S 0.00052 -0.01292 -0.01884 0.01046 0.01557 47 2S -0.13887 -0.06860 0.36473 -0.13222 -0.01552 48 2PX -0.02554 -0.20298 -0.00437 0.01508 -0.00090 49 2PY 0.21447 0.08400 -0.56247 0.10866 0.24428 50 2PZ 0.08236 0.18594 -0.22059 -0.06054 -0.01837 51 3S -0.18093 -0.84692 -0.34164 0.35987 -0.09761 52 3PX 0.09544 0.71835 -0.49875 -0.46794 -0.15685 53 3PY -0.76069 -0.45420 1.66277 -0.42419 -0.79100 54 3PZ -0.45357 -1.62359 1.11143 0.85185 0.22213 55 4XX -0.01881 -0.01327 0.02546 0.01856 -0.00325 56 4YY 0.00697 -0.00987 -0.06497 0.00389 0.03558 57 4ZZ -0.03104 -0.01743 0.07996 -0.03207 -0.03981 58 4XY 0.02632 0.00759 -0.02750 0.00943 0.00297 59 4XZ 0.02746 0.03113 -0.00590 -0.02193 -0.03277 60 4YZ -0.01744 -0.05799 0.04538 0.03354 -0.01634 61 5 H 1S -0.26156 -0.04353 0.03352 0.31305 -0.18752 62 2S 0.83047 0.58273 -0.28958 -0.08005 1.15482 63 6 H 1S -0.26139 0.04366 -0.03249 0.31317 -0.18754 64 2S 0.82999 -0.58361 0.28790 -0.08114 1.15488 65 7 H 1S 0.12089 0.00803 0.34303 0.05353 0.27979 66 2S -0.58077 0.18632 -1.46296 -0.38639 -0.70942 67 8 H 1S 0.12001 -0.00809 -0.34310 0.05408 0.27982 68 2S -0.57751 -0.18598 1.46311 -0.38871 -0.70944 69 9 C 1S 0.00605 -0.00291 -0.00262 -0.02600 -0.00465 70 2S -0.41324 0.17307 -0.01418 -0.02920 0.19112 71 2PX -0.10030 0.44454 0.05126 -0.05760 0.11022 72 2PY -0.10049 -0.11286 0.07034 0.01949 0.00369 73 2PZ 0.13702 0.23737 0.33659 -0.04397 0.11726 74 3S 0.72228 -0.21534 0.28246 0.75917 0.05614 75 3PX 0.09254 -1.51577 0.07494 -0.08361 -0.37030 76 3PY 0.05472 0.90308 -0.73489 0.30585 0.07333 77 3PZ -0.25197 -0.42179 -1.16516 0.19653 -0.21909 78 4XX 0.01074 -0.03547 -0.01368 -0.03490 -0.01976 79 4YY -0.07126 0.00137 0.00123 0.03682 0.03702 80 4ZZ -0.00706 0.05815 0.01593 -0.01897 0.02126 81 4XY 0.07032 -0.02946 0.02380 0.00855 0.00993 82 4XZ 0.00604 -0.02383 -0.02680 -0.03471 -0.04777 83 4YZ -0.00880 0.00301 -0.03636 0.05585 0.01272 84 10 H 1S 0.02977 0.17705 0.02051 -0.32009 -0.10524 85 2S -0.29249 -0.72293 -0.69416 0.23382 -0.16387 86 11 H 1S 0.29705 -0.27488 -0.11393 -0.21165 -0.12958 87 2S -0.46975 1.08772 0.31910 -0.02448 0.39432 88 12 C 1S 0.00606 0.00291 0.00256 -0.02600 -0.00465 89 2S -0.41330 -0.17256 0.01508 -0.02934 0.19111 90 2PX -0.10079 -0.44436 -0.05075 -0.05768 0.11025 91 2PY 0.10033 -0.11309 0.07002 -0.01976 -0.00368 92 2PZ 0.13625 -0.23763 -0.33666 -0.04336 0.11736 93 3S 0.72154 0.21408 -0.28294 0.75974 0.05612 94 3PX 0.09419 1.51547 -0.07594 -0.08267 -0.37022 95 3PY -0.05459 0.90370 -0.73497 -0.30369 -0.07343 96 3PZ -0.25024 0.42224 1.16571 0.19407 -0.21956 97 4XX 0.01081 0.03550 0.01353 -0.03491 -0.01974 98 4YY -0.07127 -0.00133 -0.00102 0.03682 0.03702 99 4ZZ -0.00715 -0.05813 -0.01588 -0.01897 0.02125 100 4XY -0.07029 -0.02938 0.02401 -0.00861 -0.00995 101 4XZ 0.00612 0.02386 0.02674 -0.03473 -0.04777 102 4YZ 0.00874 0.00299 -0.03643 -0.05579 -0.01272 103 13 H 1S 0.29743 0.27474 0.11266 -0.21176 -0.12962 104 2S -0.47110 -1.08725 -0.31733 -0.02428 0.39440 105 14 H 1S 0.02950 -0.17701 -0.02084 -0.32007 -0.10528 106 2S -0.29080 0.72333 0.69463 0.23264 -0.16408 107 15 C 1S 0.01457 0.00000 -0.00001 -0.00425 0.01178 108 2S -0.12094 0.00028 -0.00070 -0.79097 -0.10167 109 2PX 0.00962 -0.00005 0.00026 0.27495 0.06511 110 2PY 0.00003 0.00342 0.00625 0.00001 0.00000 111 2PZ -0.20262 0.00017 0.00001 -0.15270 -0.02868 112 3S 0.15074 -0.00064 0.00190 2.08145 0.36059 113 3PX -0.20480 0.00013 -0.00008 -0.22263 0.15405 114 3PY -0.00011 0.00902 -0.06147 0.00004 -0.00002 115 3PZ 0.74332 -0.00050 -0.00047 0.09567 -0.05902 116 4XX 0.05562 -0.00003 -0.00006 -0.02244 -0.01680 117 4YY -0.05513 0.00004 0.00000 -0.03571 0.01914 118 4ZZ -0.00945 0.00001 0.00001 0.00222 0.02530 119 4XY 0.00001 0.01254 0.00059 0.00000 0.00000 120 4XZ -0.00026 0.00001 -0.00002 -0.01682 0.01497 121 4YZ -0.00002 -0.00489 -0.00418 0.00000 0.00000 122 16 C 1S -0.00488 -0.00326 0.00752 0.00909 -0.00625 123 2S -0.39776 -0.14890 0.03119 -0.21432 0.36043 124 2PX 0.15074 0.05268 -0.00064 -0.14326 0.00952 125 2PY 0.14622 0.11953 0.09800 0.13274 -0.16704 126 2PZ 0.23078 0.23730 0.21023 0.18785 -0.25262 127 3S 0.96426 0.20170 -0.52402 0.49974 -0.83132 128 3PX -0.19060 0.11944 0.26804 0.34779 -0.10302 129 3PY -0.39953 -0.54043 -0.67930 -0.25345 0.45281 130 3PZ -0.43127 -0.83559 -0.78719 -0.44369 0.58995 131 4XX -0.03897 -0.01941 -0.02122 -0.02171 0.02828 132 4YY -0.01890 -0.02139 -0.02188 -0.01304 0.01992 133 4ZZ -0.00332 -0.00288 0.02035 0.01890 0.00551 134 4XY -0.02731 -0.00247 -0.00119 -0.04093 0.04944 135 4XZ 0.00387 0.00819 -0.00985 -0.05602 0.00386 136 4YZ 0.05373 0.00730 0.01583 0.01926 -0.05180 137 17 C 1S -0.00490 0.00326 -0.00749 0.00911 -0.00625 138 2S -0.39768 0.14948 -0.03093 -0.21425 0.36044 139 2PX 0.15070 -0.05278 0.00009 -0.14325 0.00950 140 2PY -0.14610 0.11978 0.09808 -0.13293 0.16699 141 2PZ 0.23024 -0.23765 -0.21033 0.18822 -0.25255 142 3S 0.96504 -0.20302 0.52315 0.49899 -0.83132 143 3PX -0.19124 -0.11936 -0.26713 0.34803 -0.10300 144 3PY 0.39808 -0.54105 -0.67976 0.25443 -0.45273 145 3PZ -0.42918 0.83629 0.78724 -0.44492 0.58993 146 4XX -0.03893 0.01946 0.02129 -0.02175 0.02827 147 4YY -0.01884 0.02142 0.02187 -0.01306 0.01990 148 4ZZ -0.00334 0.00287 -0.02032 0.01896 0.00554 149 4XY 0.02731 -0.00252 -0.00116 0.04094 -0.04943 150 4XZ 0.00387 -0.00817 0.00973 -0.05605 0.00384 151 4YZ -0.05370 0.00738 0.01589 -0.01930 0.05179 152 18 H 1S 0.02076 -0.00005 0.00022 0.23787 0.18566 153 2S -0.53263 0.00052 -0.00038 -0.80019 -0.16577 154 19 H 1S 0.14601 0.06528 0.15916 0.16339 -0.22166 155 2S -0.76351 -0.78297 -0.69967 -0.67979 0.92330 156 20 H 1S 0.14582 -0.06555 -0.15912 0.16382 -0.22152 157 2S -0.76183 0.78421 0.69997 -0.68098 0.92313 158 21 H 1S 0.20639 -0.00014 0.00002 0.16746 0.05306 159 2S -0.04315 0.00015 -0.00063 -0.66456 -0.06477 160 22 O 1S -0.00654 -0.00312 -0.00205 -0.00256 0.00884 161 2S 0.06957 0.01698 0.01084 -0.22847 -0.02621 162 2PX -0.09035 0.06264 0.00440 -0.03043 0.07712 163 2PY -0.07765 -0.04286 -0.00093 0.20599 0.15541 164 2PZ -0.05062 0.08828 0.01978 -0.09998 0.08494 165 3S -0.08888 0.10427 0.19085 0.28757 -0.15908 166 3PX 0.06680 -0.00280 0.08763 0.16539 -0.13363 167 3PY 0.21584 0.11032 0.05377 -0.26982 -0.34767 168 3PZ 0.04551 -0.05062 -0.02652 0.06648 -0.12715 169 4XX -0.00986 0.00651 0.01078 -0.07685 -0.00313 170 4YY 0.06134 0.00884 0.01536 -0.06125 -0.03346 171 4ZZ 0.00615 0.00329 -0.01269 -0.09614 0.00738 172 4XY 0.01310 0.01407 0.02012 0.03744 -0.00436 173 4XZ 0.02068 0.00263 -0.01087 0.01820 -0.00750 174 4YZ 0.00500 0.00705 -0.00354 -0.03302 0.01020 175 23 O 1S -0.00653 0.00313 0.00205 -0.00257 0.00884 176 2S 0.06949 -0.01693 -0.01138 -0.22847 -0.02619 177 2PX -0.09044 -0.06254 -0.00430 -0.03049 0.07713 178 2PY 0.07759 -0.04283 -0.00139 -0.20599 -0.15541 179 2PZ -0.05077 -0.08814 -0.01986 -0.10007 0.08490 180 3S -0.08927 -0.10433 -0.19022 0.28786 -0.15916 181 3PX 0.06666 0.00265 -0.08749 0.16558 -0.13369 182 3PY -0.21561 0.11039 0.05462 0.26978 0.34768 183 3PZ 0.04563 0.05053 0.02655 0.06659 -0.12707 184 4XX -0.00989 -0.00646 -0.01093 -0.07682 -0.00312 185 4YY 0.06130 -0.00887 -0.01556 -0.06123 -0.03345 186 4ZZ 0.00614 -0.00324 0.01251 -0.09617 0.00738 187 4XY -0.01306 0.01410 0.02006 -0.03748 0.00435 188 4XZ 0.02071 -0.00267 0.01088 0.01819 -0.00749 189 4YZ -0.00498 0.00703 -0.00347 0.03304 -0.01020 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 -0.00183 0.00021 0.01005 2 2S 0.29412 -0.23103 -0.13969 -0.41403 0.47074 3 2PX 0.03952 0.13855 -0.05346 -0.02772 0.07730 4 2PY -0.10518 0.12466 -0.19168 0.22530 0.08731 5 2PZ 0.09017 -0.16171 -0.06442 0.03419 0.06211 6 3S -0.45313 0.64567 0.56152 1.29595 -2.00030 7 3PX -0.12664 -0.22386 -0.10712 0.43709 0.07668 8 3PY -0.06238 -0.26497 1.00069 -1.98253 -0.70093 9 3PZ -0.00034 0.25009 0.60277 -1.16859 -0.52207 10 4XX 0.02940 -0.00714 -0.00573 -0.01882 0.03156 11 4YY 0.04953 -0.02604 0.02119 -0.03616 -0.00084 12 4ZZ -0.03564 0.00572 -0.02245 0.00813 0.03676 13 4XY -0.03044 -0.01272 -0.01629 0.00656 0.02415 14 4XZ 0.00679 -0.00224 0.02805 -0.02086 -0.02833 15 4YZ 0.04626 -0.02891 0.00580 0.00982 -0.03071 16 2 C 1S -0.00330 -0.00178 0.00184 -0.00021 -0.01005 17 2S 0.29413 -0.23102 0.13981 0.41408 -0.47074 18 2PX 0.03954 0.13854 0.05334 0.02772 -0.07735 19 2PY 0.10526 -0.12456 -0.19160 0.22531 0.08731 20 2PZ 0.09015 -0.16172 0.06450 -0.03418 -0.06208 21 3S -0.45316 0.64570 -0.56205 -1.29602 2.00068 22 3PX -0.12675 -0.22399 0.10734 -0.43715 -0.07661 23 3PY 0.06186 0.26419 1.00042 -1.98258 -0.70076 24 3PZ -0.00012 0.25042 -0.60286 1.16849 0.52188 25 4XX 0.02941 -0.00714 0.00573 0.01883 -0.03156 26 4YY 0.04954 -0.02603 -0.02119 0.03617 0.00085 27 4ZZ -0.03566 0.00570 0.02247 -0.00814 -0.03677 28 4XY 0.03044 0.01272 -0.01631 0.00656 0.02415 29 4XZ 0.00680 -0.00223 -0.02804 0.02085 0.02833 30 4YZ -0.04625 0.02891 0.00580 0.00982 -0.03073 31 3 C 1S -0.00458 -0.00594 0.00522 0.00838 -0.01181 32 2S 0.31133 -0.30330 0.01774 -0.16821 -0.14203 33 2PX -0.04565 -0.04964 0.03406 -0.02385 -0.00371 34 2PY 0.38752 -0.27619 -0.01876 -0.18982 -0.04389 35 2PZ -0.07837 -0.00678 0.04947 -0.27822 0.21105 36 3S -0.66474 0.84308 -0.48391 1.70585 0.72637 37 3PX 0.17130 0.21590 -0.16206 -0.24304 0.21444 38 3PY -0.80637 0.34734 0.13469 0.27453 0.19053 39 3PZ -0.05363 -0.19663 -0.54713 2.11710 -0.57500 40 4XX -0.00387 -0.03732 0.01881 -0.07710 0.00589 41 4YY -0.02877 0.02240 0.00612 0.01800 -0.05911 42 4ZZ 0.08431 -0.03672 -0.02271 0.07329 0.02616 43 4XY 0.01546 -0.00403 -0.05136 0.04803 0.02972 44 4XZ 0.01148 0.02585 -0.02628 -0.02439 -0.00075 45 4YZ 0.01144 0.00129 -0.01510 0.02649 0.02531 46 4 C 1S -0.00459 -0.00595 -0.00522 -0.00838 0.01181 47 2S 0.31147 -0.30311 -0.01772 0.16823 0.14223 48 2PX -0.04566 -0.04961 -0.03404 0.02379 0.00372 49 2PY -0.38756 0.27608 -0.01884 -0.18984 -0.04397 50 2PZ -0.07833 -0.00668 -0.04948 0.27821 -0.21101 51 3S -0.66542 0.84206 0.48382 -1.70575 -0.72694 52 3PX 0.17120 0.21581 0.16180 0.24344 -0.21436 53 3PY 0.80638 -0.34722 0.13473 0.27462 0.19061 54 3PZ -0.05396 -0.19714 0.54735 -2.11707 0.57460 55 4XX -0.00386 -0.03730 -0.01880 0.07710 -0.00588 56 4YY -0.02878 0.02239 -0.00613 -0.01801 0.05910 57 4ZZ 0.08431 -0.03673 0.02270 -0.07326 -0.02614 58 4XY -0.01546 0.00404 -0.05137 0.04804 0.02972 59 4XZ 0.01147 0.02587 0.02627 0.02440 0.00075 60 4YZ -0.01144 -0.00127 -0.01510 0.02649 0.02531 61 5 H 1S -0.28599 0.09422 -0.12569 0.16347 0.17211 62 2S 0.34963 -0.49408 0.03159 -0.39388 0.24630 63 6 H 1S -0.28601 0.09415 0.12568 -0.16346 -0.17215 64 2S 0.34970 -0.49394 -0.03129 0.39393 -0.24622 65 7 H 1S -0.29938 0.18712 0.04280 0.08067 -0.08778 66 2S 0.93915 -0.59473 -0.14547 -0.46002 0.00360 67 8 H 1S -0.29947 0.18701 -0.04289 -0.08066 0.08769 68 2S 0.93932 -0.59443 0.14561 0.46004 -0.00331 69 9 C 1S 0.01139 0.00821 -0.02506 -0.00752 -0.00996 70 2S -0.21560 -0.39436 0.70410 0.17485 0.18473 71 2PX -0.15058 -0.30683 0.20006 0.04007 0.10957 72 2PY -0.00987 -0.19610 0.21214 -0.01799 0.17255 73 2PZ -0.17909 0.19511 -0.25218 -0.08236 -0.02694 74 3S 0.19496 0.80489 -1.64191 0.02115 -0.49456 75 3PX 0.39651 0.58471 -0.11395 -0.74186 -0.05459 76 3PY 0.03933 0.16860 -0.43265 0.55856 -0.90892 77 3PZ 0.22481 -0.32031 0.75652 -0.12931 -0.16139 78 4XX 0.03286 0.00023 -0.02846 0.10918 0.03229 79 4YY -0.04091 -0.07179 0.04727 0.00716 0.02120 80 4ZZ -0.01777 0.00943 0.04873 -0.09482 -0.03780 81 4XY -0.00978 0.00395 -0.01982 0.01478 -0.00560 82 4XZ 0.02098 0.03068 -0.06512 -0.03667 0.00144 83 4YZ -0.03206 -0.06575 0.00838 0.02977 0.01079 84 10 H 1S 0.10633 0.38334 -0.32172 -0.45478 -0.25608 85 2S 0.05688 -0.74640 1.05334 0.37226 0.51832 86 11 H 1S 0.15870 0.21080 -0.54825 0.14263 -0.07339 87 2S -0.47311 -0.66905 0.93347 -0.00468 0.35376 88 12 C 1S 0.01139 0.00822 0.02506 0.00752 0.00997 89 2S -0.21562 -0.39463 -0.70418 -0.17441 -0.18462 90 2PX -0.15062 -0.30686 -0.20011 -0.03995 -0.10954 91 2PY 0.00987 0.19617 0.21210 -0.01808 0.17252 92 2PZ -0.17924 0.19515 0.25208 0.08230 0.02689 93 3S 0.19490 0.80543 1.64214 -0.02216 0.49410 94 3PX 0.39659 0.58463 0.11400 0.74160 0.05462 95 3PY -0.03927 -0.16859 -0.43275 0.55888 -0.90874 96 3PZ 0.22550 -0.32003 -0.75635 0.12933 0.16151 97 4XX 0.03284 0.00018 0.02843 -0.10919 -0.03229 98 4YY -0.04091 -0.07179 -0.04728 -0.00709 -0.02119 99 4ZZ -0.01776 0.00946 -0.04870 0.09483 0.03782 100 4XY 0.00980 -0.00393 -0.01982 0.01476 -0.00560 101 4XZ 0.02101 0.03070 0.06514 0.03661 -0.00145 102 4YZ 0.03207 0.06577 0.00836 0.02976 0.01078 103 13 H 1S 0.15874 0.21090 0.54825 -0.14276 0.07341 104 2S -0.47326 -0.66908 -0.93348 0.00511 -0.35360 105 14 H 1S 0.10643 0.38368 0.32166 0.45459 0.25609 106 2S 0.05715 -0.74679 -1.05323 -0.37186 -0.51820 107 15 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 108 2S -0.63063 -0.22676 0.00007 0.00003 0.00003 109 2PX 0.31095 0.17998 -0.00005 -0.00005 -0.00004 110 2PY 0.00000 0.00000 -0.05364 0.07031 0.10998 111 2PZ -0.09725 0.10636 -0.00002 0.00001 0.00000 112 3S 1.69459 0.75654 -0.00019 -0.00018 -0.00013 113 3PX -0.24917 -0.10129 0.00006 -0.00002 0.00000 114 3PY 0.00001 0.00004 0.19189 -0.09745 -0.42782 115 3PZ 0.02706 -0.62174 0.00011 0.00010 0.00008 116 4XX -0.03712 -0.07259 0.00002 0.00003 0.00002 117 4YY -0.04325 0.02750 0.00000 -0.00001 -0.00001 118 4ZZ 0.02588 0.02302 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00001 -0.02465 0.05421 0.03407 120 4XZ 0.00285 -0.00552 0.00000 0.00000 0.00000 121 4YZ -0.00001 0.00000 -0.00081 -0.03211 0.04366 122 16 C 1S 0.00373 0.00231 -0.00986 0.01328 0.00074 123 2S 0.12451 0.24948 -0.19020 -0.04723 0.64298 124 2PX -0.09304 -0.15000 -0.04023 0.05849 0.02041 125 2PY -0.03900 -0.07764 -0.07901 -0.05720 0.05213 126 2PZ 0.04494 -0.06243 -0.08625 0.00468 -0.26753 127 3S -0.18134 -0.67281 1.06312 0.19939 -2.50838 128 3PX 0.15087 0.30244 -0.07901 -0.63741 0.40918 129 3PY 0.08818 0.29821 0.66511 0.29459 -0.62094 130 3PZ -0.02580 0.14367 0.52800 0.19369 0.72081 131 4XX 0.02840 0.00519 0.00121 -0.01166 0.00746 132 4YY -0.00142 0.00943 0.00904 0.00977 -0.00057 133 4ZZ 0.00311 0.00927 -0.01371 0.01906 0.02251 134 4XY 0.02313 -0.01128 0.01148 -0.00044 -0.00697 135 4XZ -0.02628 -0.01701 -0.00277 0.01190 0.01172 136 4YZ 0.01466 -0.07992 -0.00315 0.00800 -0.01045 137 17 C 1S 0.00372 0.00230 0.00986 -0.01329 -0.00074 138 2S 0.12448 0.24938 0.19013 0.04709 -0.64300 139 2PX -0.09304 -0.15003 0.04029 -0.05839 -0.02032 140 2PY 0.03905 0.07757 -0.07902 -0.05724 0.05212 141 2PZ 0.04484 -0.06236 0.08623 -0.00472 0.26750 142 3S -0.18131 -0.67276 -1.06300 -0.19900 2.50844 143 3PX 0.15099 0.30282 0.07886 0.63726 -0.40939 144 3PY -0.08825 -0.29789 0.66518 0.29483 -0.62085 145 3PZ -0.02564 0.14322 -0.52795 -0.19361 -0.72081 146 4XX 0.02841 0.00518 -0.00123 0.01167 -0.00745 147 4YY -0.00141 0.00940 -0.00904 -0.00977 0.00057 148 4ZZ 0.00308 0.00927 0.01372 -0.01909 -0.02253 149 4XY -0.02313 0.01128 0.01149 -0.00042 -0.00698 150 4XZ -0.02627 -0.01701 0.00278 -0.01190 -0.01171 151 4YZ -0.01465 0.07992 -0.00317 0.00798 -0.01046 152 18 H 1S 0.30397 0.15590 -0.00004 -0.00005 -0.00003 153 2S -0.72420 0.04719 0.00003 0.00002 -0.00001 154 19 H 1S 0.01112 -0.15508 -0.05322 0.17764 -0.18523 155 2S 0.05141 0.57709 0.43577 0.10236 0.86955 156 20 H 1S 0.01096 -0.15511 0.05327 -0.17766 0.18520 157 2S 0.05165 0.57673 -0.43591 -0.10253 -0.86955 158 21 H 1S 0.18770 -0.03778 -0.00001 0.00000 0.00000 159 2S -0.64877 -0.38025 0.00011 0.00005 0.00006 160 22 O 1S 0.00305 0.00299 0.00211 0.00136 0.00232 161 2S -0.08005 -0.08931 -0.10181 0.19500 0.21933 162 2PX 0.11503 0.02827 -0.02001 -0.04356 0.05854 163 2PY 0.15133 0.10379 0.08887 -0.23635 -0.06532 164 2PZ 0.04845 -0.02434 -0.11113 -0.14188 0.32043 165 3S 0.01608 0.16717 0.02023 -0.54842 -0.29814 166 3PX -0.06905 0.06685 -0.10283 0.01614 0.03493 167 3PY -0.27600 -0.22134 -0.18425 0.29844 0.15362 168 3PZ -0.05881 0.03338 0.16003 0.23843 -0.59685 169 4XX -0.03935 0.01363 -0.04772 0.07276 0.10712 170 4YY -0.02901 -0.06254 -0.02844 0.02161 0.07285 171 4ZZ -0.02123 -0.03375 -0.02373 0.07957 0.03748 172 4XY 0.02843 -0.00123 -0.01336 -0.00088 0.01076 173 4XZ -0.00960 -0.01253 0.00891 0.01056 -0.01985 174 4YZ -0.01981 -0.01954 0.00567 -0.00001 -0.00771 175 23 O 1S 0.00305 0.00299 -0.00211 -0.00136 -0.00232 176 2S -0.08007 -0.08939 0.10183 -0.19496 -0.21929 177 2PX 0.11503 0.02826 0.01998 0.04352 -0.05858 178 2PY -0.15137 -0.10385 0.08888 -0.23627 -0.06521 179 2PZ 0.04847 -0.02433 0.11112 0.14191 -0.32043 180 3S 0.01613 0.16747 -0.02027 0.54831 0.29805 181 3PX -0.06904 0.06693 0.10284 -0.01616 -0.03493 182 3PY 0.27602 0.22136 -0.18427 0.29828 0.15345 183 3PZ -0.05885 0.03336 -0.16004 -0.23845 0.59686 184 4XX -0.03936 0.01359 0.04771 -0.07278 -0.10712 185 4YY -0.02903 -0.06256 0.02846 -0.02158 -0.07282 186 4ZZ -0.02122 -0.03377 0.02373 -0.07954 -0.03746 187 4XY -0.02842 0.00123 -0.01336 -0.00088 0.01076 188 4XZ -0.00960 -0.01253 -0.00891 -0.01054 0.01986 189 4YZ 0.01981 0.01953 0.00567 -0.00001 -0.00773 106 107 108 109 110 V V V V V Eigenvalues -- 1.01134 1.05343 1.07613 1.12041 1.12968 1 1 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 2 2S -0.25328 -0.46993 0.26331 -0.57017 -0.57874 3 2PX 0.10731 0.18209 -0.03423 -0.01037 -0.01578 4 2PY -0.17238 0.19597 0.00226 0.03414 -0.08312 5 2PZ -0.16647 0.01383 -0.00171 0.08441 0.13576 6 3S 0.94700 1.63467 -1.27453 2.13135 1.08212 7 3PX -0.47119 -0.43252 -0.22176 0.13367 0.18757 8 3PY 1.85620 -1.08525 0.14363 -0.46753 0.22601 9 3PZ 1.14250 0.23124 0.57177 -0.77058 -0.74540 10 4XX 0.01239 0.01704 0.00578 0.01738 0.06979 11 4YY 0.01804 -0.01083 0.00341 -0.08730 -0.09308 12 4ZZ -0.06835 -0.06250 -0.00050 0.00412 -0.03704 13 4XY -0.00525 -0.08430 0.00269 0.00971 0.08913 14 4XZ 0.02143 0.00015 -0.01906 0.01587 -0.02450 15 4YZ 0.00003 0.00552 -0.00297 0.06783 0.03640 16 2 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 17 2S 0.25325 -0.47011 -0.26348 -0.56988 -0.57883 18 2PX -0.10726 0.18205 0.03423 -0.01035 -0.01567 19 2PY -0.17241 -0.19597 0.00223 -0.03417 0.08301 20 2PZ 0.16643 0.01385 0.00171 0.08439 0.13572 21 3S -0.94688 1.63525 1.27535 2.13037 1.08348 22 3PX 0.47111 -0.43232 0.22183 0.13326 0.18656 23 3PY 1.85637 1.08534 0.14383 0.46772 -0.22595 24 3PZ -1.14229 0.23074 -0.57205 -0.76983 -0.74395 25 4XX -0.01239 0.01705 -0.00578 0.01737 0.06969 26 4YY -0.01804 -0.01084 -0.00344 -0.08729 -0.09307 27 4ZZ 0.06834 -0.06252 0.00051 0.00414 -0.03697 28 4XY -0.00525 0.08430 0.00269 -0.00970 -0.08909 29 4XZ -0.02144 0.00014 0.01907 0.01588 -0.02440 30 4YZ 0.00003 -0.00551 -0.00300 -0.06785 -0.03649 31 3 C 1S 0.00565 -0.00337 0.01649 0.00761 0.00633 32 2S 0.48259 -0.25507 0.05875 0.61522 0.39220 33 2PX -0.10996 0.03870 0.11551 -0.14481 -0.00062 34 2PY 0.04358 -0.00361 0.04982 0.02594 0.04841 35 2PZ 0.08668 0.12294 0.12836 0.13262 0.02120 36 3S -1.94297 0.18241 -0.89722 -2.09964 -1.58573 37 3PX 0.27111 0.33440 0.10019 0.46101 -0.15569 38 3PY -0.15697 -0.67654 0.28457 0.41999 0.55398 39 3PZ -1.00264 -0.89492 -0.71301 -1.01345 -0.01948 40 4XX -0.01341 -0.09734 0.04945 0.03112 0.08616 41 4YY 0.08138 0.08019 -0.01170 0.03442 -0.00403 42 4ZZ -0.02778 -0.01446 -0.01840 -0.01998 -0.03871 43 4XY -0.02209 -0.03290 0.01680 0.00428 -0.06989 44 4XZ -0.02107 0.03609 0.00034 -0.03607 -0.01516 45 4YZ -0.00759 0.04070 0.00559 -0.01068 -0.01080 46 4 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00633 47 2S -0.48265 -0.25501 -0.05849 0.61510 0.39131 48 2PX 0.10999 0.03872 -0.11553 -0.14475 -0.00046 49 2PY 0.04359 0.00371 0.04983 -0.02610 -0.04897 50 2PZ -0.08669 0.12294 -0.12828 0.13262 0.02108 51 3S 1.94307 0.18276 0.89633 -2.10027 -1.58544 52 3PX -0.27124 0.33427 -0.10012 0.46098 -0.15659 53 3PY -0.15692 0.67634 0.28427 -0.41976 -0.55252 54 3PZ 1.00259 -0.89455 0.71255 -1.01365 -0.01921 55 4XX 0.01339 -0.09735 -0.04943 0.03116 0.08624 56 4YY -0.08137 0.08019 0.01170 0.03442 -0.00408 57 4ZZ 0.02778 -0.01445 0.01840 -0.02002 -0.03881 58 4XY -0.02209 0.03289 0.01678 -0.00425 0.06998 59 4XZ 0.02107 0.03606 -0.00036 -0.03603 -0.01498 60 4YZ -0.00760 -0.04068 0.00560 0.01068 0.01085 61 5 H 1S -0.04809 -0.31569 -0.05802 0.01471 0.12040 62 2S -0.16503 -0.57637 0.00088 -0.07571 0.11693 63 6 H 1S 0.04805 -0.31560 0.05805 0.01453 0.11975 64 2S 0.16488 -0.57629 -0.00092 -0.07583 0.11636 65 7 H 1S 0.12907 0.35150 -0.02056 -0.06630 -0.18990 66 2S 0.19419 -0.08068 0.07444 0.23489 0.12602 67 8 H 1S -0.12903 0.35143 0.02051 -0.06623 -0.18968 68 2S -0.19422 -0.08083 -0.07435 0.23507 0.12657 69 9 C 1S 0.00787 0.00179 -0.00037 0.00448 -0.00752 70 2S 0.10842 0.30133 0.00416 0.02680 -0.13487 71 2PX 0.05108 0.13016 0.00565 0.11833 0.08268 72 2PY -0.00840 0.01768 0.04178 0.05592 0.02277 73 2PZ -0.03562 -0.17463 0.06265 0.13855 0.18883 74 3S -0.60039 -1.23054 0.09717 -0.30835 0.71067 75 3PX -0.08918 0.17924 0.07236 -0.32659 -0.46289 76 3PY 0.06837 -0.11251 -0.38078 -0.27678 0.07498 77 3PZ 0.25810 0.08647 -0.09182 -0.17410 -0.23273 78 4XX -0.01776 0.03250 -0.00947 0.00145 -0.04844 79 4YY 0.00182 0.04880 0.00450 -0.00920 -0.02341 80 4ZZ 0.03096 -0.04384 0.01451 0.01685 0.05304 81 4XY -0.00477 0.02494 -0.00664 -0.01106 0.03048 82 4XZ -0.00641 -0.06072 0.00506 0.01925 -0.02581 83 4YZ -0.01708 -0.09325 0.00052 0.03598 0.06471 84 10 H 1S 0.11751 -0.15203 0.03949 0.04295 -0.02153 85 2S 0.05268 0.45549 -0.05975 -0.12346 -0.38494 86 11 H 1S -0.00977 -0.14391 -0.03355 0.06484 0.01712 87 2S 0.17953 0.22768 0.11814 0.28439 0.22271 88 12 C 1S -0.00787 0.00179 0.00037 0.00447 -0.00759 89 2S -0.10850 0.30123 -0.00420 0.02663 -0.13566 90 2PX -0.05112 0.13017 -0.00562 0.11827 0.08241 91 2PY -0.00840 -0.01760 0.04175 -0.05593 -0.02276 92 2PZ 0.03553 -0.17456 -0.06261 0.13861 0.18880 93 3S 0.60049 -1.23015 -0.09721 -0.30780 0.71297 94 3PX 0.08929 0.17910 -0.07241 -0.32626 -0.46114 95 3PY 0.06836 0.11232 -0.38063 0.27662 -0.07581 96 3PZ -0.25792 0.08647 0.09188 -0.17435 -0.23276 97 4XX 0.01777 0.03250 0.00948 0.00141 -0.04858 98 4YY -0.00184 0.04881 -0.00452 -0.00921 -0.02346 99 4ZZ -0.03098 -0.04385 -0.01450 0.01688 0.05310 100 4XY -0.00476 -0.02495 -0.00662 0.01107 -0.03053 101 4XZ 0.00642 -0.06071 -0.00503 0.01925 -0.02582 102 4YZ -0.01707 0.09323 0.00050 -0.03595 -0.06467 103 13 H 1S 0.00979 -0.14387 0.03358 0.06471 0.01650 104 2S -0.17967 0.22764 -0.11808 0.28425 0.22175 105 14 H 1S -0.11751 -0.15188 -0.03943 0.04291 -0.02163 106 2S -0.05255 0.45513 0.05971 -0.12372 -0.38566 107 15 C 1S 0.00000 -0.00528 0.00001 0.05232 -0.05101 108 2S -0.00006 -0.08702 0.00013 0.81761 -0.78627 109 2PX 0.00004 0.22096 0.00002 0.16831 0.10878 110 2PY 0.16915 -0.00002 0.12324 -0.00003 -0.00007 111 2PZ 0.00001 -0.07486 0.00003 0.07341 0.00844 112 3S 0.00016 0.40713 -0.00025 -1.40284 1.65071 113 3PX -0.00003 -0.15064 -0.00002 -0.15890 -0.25129 114 3PY -0.56946 0.00004 -0.52692 0.00010 0.00001 115 3PZ -0.00005 0.12865 -0.00017 -0.58020 -0.19213 116 4XX -0.00002 -0.08739 0.00000 0.02811 -0.20962 117 4YY 0.00000 0.02557 0.00004 0.10915 -0.00388 118 4ZZ 0.00001 0.02367 -0.00001 0.02922 0.03402 119 4XY 0.06238 -0.00001 -0.05638 0.00001 -0.00007 120 4XZ 0.00001 0.04282 -0.00002 -0.07601 0.09107 121 4YZ 0.02631 -0.00001 -0.19720 0.00005 -0.00003 122 16 C 1S -0.01205 0.01974 0.00239 -0.01326 0.01071 123 2S -0.49433 0.16905 0.42425 0.10472 0.37493 124 2PX -0.01274 -0.02771 0.16503 0.02618 0.09707 125 2PY 0.02547 0.15417 0.10215 -0.06240 0.04463 126 2PZ 0.01020 0.23000 0.07958 0.09281 0.07948 127 3S 0.69337 0.09676 -2.26568 -0.03892 -0.17633 128 3PX 0.42215 -0.08949 0.12835 -0.23998 -0.05637 129 3PY -0.10811 -0.35118 -1.61250 0.25765 -0.35211 130 3PZ -0.65467 -0.37882 -1.17945 0.03115 -0.13790 131 4XX -0.05503 0.03038 0.06579 -0.09507 0.00095 132 4YY -0.01491 0.03873 -0.01313 0.00413 0.05308 133 4ZZ -0.04770 -0.03893 -0.05617 0.06802 -0.02835 134 4XY -0.00481 0.04593 0.03779 0.06906 0.03428 135 4XZ 0.09751 0.00820 0.02849 -0.02209 -0.02322 136 4YZ -0.02184 0.01033 -0.03332 0.02455 -0.07050 137 17 C 1S 0.01205 0.01974 -0.00240 -0.01327 0.01070 138 2S 0.49440 0.16890 -0.42427 0.10500 0.37566 139 2PX 0.01272 -0.02771 -0.16506 0.02628 0.09741 140 2PY 0.02544 -0.15425 0.10219 0.06232 -0.04498 141 2PZ -0.01014 0.22999 -0.07956 0.09286 0.07935 142 3S -0.69338 0.09684 2.26570 -0.03997 -0.17843 143 3PX -0.42211 -0.08955 -0.12835 -0.24010 -0.05788 144 3PY -0.10812 0.35153 -1.61274 -0.25689 0.35357 145 3PZ 0.65460 -0.37887 1.17936 0.03090 -0.13577 146 4XX 0.05503 0.03036 -0.06583 -0.09504 0.00086 147 4YY 0.01492 0.03872 0.01312 0.00413 0.05307 148 4ZZ 0.04770 -0.03892 0.05621 0.06800 -0.02821 149 4XY -0.00481 -0.04593 0.03775 -0.06907 -0.03426 150 4XZ -0.09752 0.00821 -0.02848 -0.02210 -0.02330 151 4YZ -0.02185 -0.01033 -0.03335 -0.02455 0.07041 152 18 H 1S 0.00002 0.09882 0.00003 0.20891 0.00236 153 2S -0.00005 -0.27753 0.00012 0.53712 -0.37974 154 19 H 1S -0.13599 0.12881 -0.39389 0.13660 -0.11609 155 2S -0.41763 -0.44679 -0.30535 -0.03872 0.04122 156 20 H 1S 0.13603 0.12889 0.39395 0.13651 -0.11544 157 2S 0.41753 -0.44713 0.30534 -0.03884 0.04149 158 21 H 1S 0.00002 0.14562 0.00001 0.09503 -0.08851 159 2S -0.00008 -0.23283 0.00001 0.08091 -0.55418 160 22 O 1S -0.01097 0.00403 0.00323 0.00410 0.00961 161 2S 0.21418 0.13380 0.26011 -0.02694 0.20289 162 2PX -0.08253 0.13827 -0.24224 -0.17345 0.12451 163 2PY -0.31255 0.04462 -0.12082 0.28169 -0.23610 164 2PZ 0.23532 0.04152 -0.32216 -0.12905 -0.05324 165 3S -0.27866 -0.21637 -0.26780 0.14163 -0.58551 166 3PX 0.35627 -0.13217 0.57831 0.22587 -0.11830 167 3PY 0.54130 0.01227 0.34022 -0.45876 0.36165 168 3PZ -0.39143 0.02088 0.40828 0.32222 0.16100 169 4XX 0.10167 0.05194 0.01143 0.00720 0.13811 170 4YY -0.00614 -0.00952 0.06239 0.02034 -0.06402 171 4ZZ 0.09339 0.06530 0.15919 -0.07782 0.11546 172 4XY -0.02736 -0.03284 -0.01447 -0.04612 -0.01557 173 4XZ 0.03505 -0.03610 -0.11675 -0.02193 -0.01776 174 4YZ 0.01414 -0.00337 0.02748 -0.00967 0.00054 175 23 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00963 176 2S -0.21415 0.13383 -0.26013 -0.02682 0.20314 177 2PX 0.08260 0.13825 0.24219 -0.17349 0.12448 178 2PY -0.31254 -0.04454 -0.12095 -0.28163 0.23647 179 2PZ -0.23535 0.04156 0.32210 -0.12916 -0.05314 180 3S 0.27859 -0.21650 0.26784 0.14141 -0.58688 181 3PX -0.35635 -0.13213 -0.57825 0.22596 -0.11869 182 3PY 0.54127 -0.01244 0.34043 0.45860 -0.36225 183 3PZ 0.39149 0.02083 -0.40813 0.32241 0.16100 184 4XX -0.10165 0.05196 -0.01142 0.00721 0.13826 185 4YY 0.00613 -0.00953 -0.06240 0.02037 -0.06396 186 4ZZ -0.09338 0.06532 -0.15921 -0.07776 0.11550 187 4XY -0.02736 0.03285 -0.01448 0.04612 0.01554 188 4XZ -0.03506 -0.03607 0.11675 -0.02198 -0.01767 189 4YZ 0.01415 0.00335 0.02749 0.00967 -0.00059 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19960 1.20299 1.25152 1 1 C 1S 0.00073 0.01033 -0.00793 -0.01085 0.00995 2 2S 0.11918 0.38165 -0.00392 -0.34126 0.07720 3 2PX -0.04016 -0.06515 -0.01359 -0.12720 0.09263 4 2PY -0.04163 -0.05394 0.03274 -0.07542 0.02307 5 2PZ 0.00604 0.00934 -0.02550 0.15363 -0.07792 6 3S -0.76841 -1.15560 0.17750 -0.04033 -0.64632 7 3PX 0.52555 -0.06350 -0.14049 0.26746 -0.17549 8 3PY 0.21015 0.16306 -0.29916 -0.73759 0.15672 9 3PZ -0.72361 0.39595 0.21066 -0.98575 0.52267 10 4XX 0.04352 -0.01560 -0.00062 0.03700 -0.03395 11 4YY 0.00507 0.04666 0.01636 -0.01095 0.04269 12 4ZZ -0.02907 0.01731 -0.03770 -0.06249 0.01591 13 4XY 0.02934 -0.05033 -0.01019 -0.01464 0.14151 14 4XZ -0.05652 -0.00735 -0.07825 -0.00941 -0.02794 15 4YZ -0.04874 -0.05239 0.00965 -0.03755 0.00603 16 2 C 1S -0.00071 0.01033 -0.00800 0.01081 0.00994 17 2S -0.11856 0.38141 -0.00607 0.34131 0.07682 18 2PX 0.04034 -0.06503 -0.01435 0.12724 0.09266 19 2PY -0.04193 0.05386 -0.03229 -0.07573 -0.02303 20 2PZ -0.00642 0.00927 -0.02458 -0.15387 -0.07790 21 3S 0.76827 -1.15374 0.17790 0.04137 -0.64590 22 3PX -0.52595 -0.06455 -0.13860 -0.26857 -0.17602 23 3PY 0.21108 -0.16306 0.30301 -0.73534 -0.15630 24 3PZ 0.72465 0.39768 0.20430 0.98756 0.52315 25 4XX -0.04361 -0.01568 -0.00039 -0.03705 -0.03393 26 4YY -0.00493 0.04664 0.01630 0.01110 0.04269 27 4ZZ 0.02907 0.01736 -0.03808 0.06227 0.01584 28 4XY 0.02944 0.05039 0.01027 -0.01461 -0.14149 29 4XZ 0.05654 -0.00725 -0.07833 0.00899 -0.02792 30 4YZ -0.04877 0.05229 -0.00941 -0.03761 -0.00604 31 3 C 1S -0.00034 -0.03050 0.00080 -0.01807 -0.02269 32 2S 0.48308 -0.55062 0.17840 -0.14750 -0.44887 33 2PX -0.09366 -0.03419 -0.12390 0.06320 0.09819 34 2PY -0.23636 0.11080 0.13069 -0.37746 -0.02462 35 2PZ 0.07286 0.00475 -0.05140 0.04320 0.00611 36 3S -0.31043 2.12381 -0.58947 1.70697 0.84842 37 3PX 0.57870 0.31756 0.05833 -0.53618 -0.73330 38 3PY 0.44794 -0.55779 -0.57650 1.78612 0.18523 39 3PZ -0.25015 -0.07858 0.14801 -0.07561 0.55796 40 4XX -0.05152 -0.02268 -0.10522 0.06249 -0.02827 41 4YY 0.04500 -0.03276 0.08715 -0.13570 -0.00650 42 4ZZ 0.04520 -0.00928 0.01613 0.02797 -0.03849 43 4XY 0.04815 0.02073 -0.06523 0.00055 0.01034 44 4XZ -0.07619 0.04116 0.01848 -0.07255 -0.04158 45 4YZ 0.02987 -0.00379 0.00220 -0.06608 -0.02950 46 4 C 1S 0.00037 -0.03050 0.00070 0.01807 -0.02270 47 2S -0.48295 -0.55144 0.17763 0.14825 -0.44896 48 2PX 0.09370 -0.03405 -0.12356 -0.06384 0.09824 49 2PY -0.23608 -0.11132 -0.12842 -0.37821 0.02477 50 2PZ -0.07297 0.00460 -0.05108 -0.04348 0.00610 51 3S 0.31019 2.12394 -0.57924 -1.70996 0.84875 52 3PX -0.57880 0.31683 0.05532 0.53615 -0.73375 53 3PY 0.44822 0.55910 0.56613 1.79001 -0.18642 54 3PZ 0.25013 -0.07810 0.14745 0.07657 0.55784 55 4XX 0.05137 -0.02262 -0.10489 -0.06313 -0.02820 56 4YY -0.04495 -0.03280 0.08638 0.13625 -0.00657 57 4ZZ -0.04507 -0.00937 0.01632 -0.02792 -0.03850 58 4XY 0.04808 -0.02066 0.06518 0.00092 -0.01034 59 4XZ 0.07620 0.04130 0.01803 0.07264 -0.04162 60 4YZ 0.02985 0.00382 -0.00181 -0.06607 0.02956 61 5 H 1S 0.36985 -0.07028 -0.13138 0.06540 -0.01859 62 2S 0.32725 0.13718 -0.18699 0.21567 -0.26583 63 6 H 1S -0.37003 -0.07100 -0.13080 -0.06635 -0.01885 64 2S -0.32787 0.13642 -0.18555 -0.21717 -0.26618 65 7 H 1S -0.02281 -0.10252 0.11649 -0.54206 -0.11324 66 2S -0.16286 0.03414 0.28123 -0.85179 -0.30891 67 8 H 1S 0.02334 -0.10232 0.11333 0.54291 -0.11356 68 2S 0.16261 0.03463 0.27625 0.85342 -0.30940 69 9 C 1S 0.03030 0.02185 -0.02570 -0.01292 -0.04969 70 2S 0.35247 0.37207 -0.41286 -0.15102 -1.01082 71 2PX 0.15300 0.12473 0.10141 -0.16826 0.18921 72 2PY -0.00304 0.04698 0.01558 -0.05184 0.10149 73 2PZ 0.02833 -0.01088 -0.02789 0.01966 -0.03558 74 3S -1.22037 -1.52823 0.95139 1.46794 2.07815 75 3PX -0.84496 0.03128 -0.08029 0.71347 -0.42289 76 3PY -0.28600 -0.37142 0.32429 -1.10874 0.20740 77 3PZ -0.19114 -0.30386 -0.09645 0.40862 0.15205 78 4XX 0.08627 0.00662 0.00597 -0.07627 -0.05026 79 4YY 0.01134 0.03133 -0.03849 0.01716 -0.08256 80 4ZZ -0.04040 0.02225 -0.03368 0.04574 -0.02760 81 4XY -0.01959 0.07476 0.03764 -0.05578 -0.01030 82 4XZ -0.00161 0.01786 -0.08420 -0.00419 0.03986 83 4YZ 0.01196 -0.01887 -0.10148 0.04612 0.05642 84 10 H 1S 0.00736 0.05982 -0.11891 0.16891 -0.16699 85 2S 0.29468 0.16157 -0.32653 0.08929 -0.35622 86 11 H 1S 0.29784 0.06915 -0.17820 -0.11518 -0.17674 87 2S 0.48329 0.29233 -0.06840 -0.24768 -0.14667 88 12 C 1S -0.03031 0.02180 -0.02577 0.01275 -0.04970 89 2S -0.35279 0.37153 -0.41375 0.14802 -1.01086 90 2PX -0.15345 0.12451 0.10045 0.16882 0.18912 91 2PY -0.00293 -0.04699 -0.01526 -0.05189 -0.10144 92 2PZ -0.02883 -0.01092 -0.02780 -0.01998 -0.03550 93 3S 1.22125 -1.52663 0.95987 -1.46129 2.07901 94 3PX 0.84609 0.03254 -0.07601 -0.71342 -0.42255 95 3PY -0.28626 0.37065 -0.31764 -1.11103 -0.20694 96 3PZ 0.19244 -0.30381 -0.09390 -0.40878 0.15217 97 4XX -0.08618 0.00652 0.00556 0.07626 -0.05031 98 4YY -0.01135 0.03130 -0.03838 -0.01744 -0.08255 99 4ZZ 0.04026 0.02231 -0.03346 -0.04594 -0.02755 100 4XY -0.01944 -0.07482 -0.03733 -0.05601 0.01035 101 4XZ 0.00159 0.01787 -0.08422 0.00374 0.03986 102 4YZ 0.01208 0.01889 0.10120 0.04668 -0.05643 103 13 H 1S -0.29797 0.06870 -0.17890 0.11397 -0.17681 104 2S -0.48441 0.29157 -0.06981 0.24684 -0.14679 105 14 H 1S -0.00738 0.05971 -0.11792 -0.16965 -0.16692 106 2S -0.29393 0.16103 -0.32582 -0.09121 -0.35623 107 15 C 1S 0.00003 0.00537 -0.03742 -0.00010 0.03728 108 2S 0.00053 0.08058 -0.59455 -0.00163 0.59561 109 2PX -0.00018 0.04550 -0.08261 -0.00025 -0.02467 110 2PY -0.08544 -0.00005 -0.00017 0.05381 0.00001 111 2PZ 0.00004 -0.04806 0.14551 0.00040 -0.07809 112 3S -0.00110 -0.28365 1.68996 0.00473 -1.71794 113 3PX 0.00034 -0.17371 -0.16487 -0.00038 -0.00854 114 3PY 0.01212 0.00003 0.00074 -0.28569 0.00010 115 3PZ 0.00056 -0.44333 -0.52670 -0.00131 0.40252 116 4XX 0.00031 -0.12857 0.07267 0.00025 0.05276 117 4YY -0.00005 0.02215 -0.06309 -0.00019 -0.03785 118 4ZZ -0.00012 0.09973 -0.04309 -0.00014 0.04173 119 4XY -0.06629 -0.00004 0.00004 -0.01340 0.00001 120 4XZ -0.00007 -0.03806 -0.13921 -0.00040 -0.00375 121 4YZ -0.02377 -0.00003 0.00002 -0.00207 -0.00001 122 16 C 1S 0.00515 0.01876 0.00865 -0.00220 0.01885 123 2S -0.36965 0.18755 0.42710 -0.15160 0.48295 124 2PX -0.17553 0.01005 0.16612 -0.05977 0.21608 125 2PY -0.20098 0.00317 0.01921 0.12787 -0.09731 126 2PZ 0.08611 0.00377 -0.07459 -0.13149 -0.01919 127 3S 1.25879 0.01909 -1.11325 -0.60922 -0.80838 128 3PX 0.78952 -0.43428 0.21552 0.25484 -0.69509 129 3PY 0.93701 -0.09586 0.00233 -0.78046 0.39705 130 3PZ -1.11296 0.10223 -0.26505 0.28517 0.27169 131 4XX 0.04991 0.04594 0.02243 -0.01354 0.10473 132 4YY -0.00074 0.00140 0.08779 -0.00861 0.00859 133 4ZZ -0.06039 0.03073 -0.11422 -0.01124 -0.03672 134 4XY 0.00073 -0.06569 -0.11797 0.02200 0.03189 135 4XZ 0.03234 -0.00404 -0.05404 0.05154 0.01884 136 4YZ -0.05426 -0.11577 0.00877 0.02853 0.08205 137 17 C 1S -0.00520 0.01875 0.00864 0.00226 0.01885 138 2S 0.36868 0.18827 0.42626 0.15420 0.48294 139 2PX 0.17539 0.01033 0.16573 0.06076 0.21600 140 2PY -0.20089 -0.00346 -0.01989 0.12777 0.09727 141 2PZ -0.08634 0.00369 -0.07536 0.13109 -0.01919 142 3S -1.25857 0.01689 -1.11686 0.60220 -0.80920 143 3PX -0.78862 -0.43541 0.21696 -0.25360 -0.69443 144 3PY 0.93617 0.09720 0.00227 -0.78073 -0.39653 145 3PZ 1.11316 0.10373 -0.26329 -0.28683 0.27123 146 4XX -0.04994 0.04586 0.02238 0.01372 0.10476 147 4YY 0.00065 0.00139 0.08774 0.00911 0.00860 148 4ZZ 0.06035 0.03085 -0.11428 0.01054 -0.03678 149 4XY 0.00073 0.06570 0.11784 0.02268 -0.03191 150 4XZ -0.03228 -0.00411 -0.05374 -0.05184 0.01886 151 4YZ -0.05461 0.11569 -0.00890 0.02840 -0.08205 152 18 H 1S -0.00020 0.20206 -0.14658 -0.00046 0.08961 153 2S 0.00030 -0.00259 -0.04596 -0.00016 0.07195 154 19 H 1S -0.34207 0.03345 -0.18015 0.03823 0.08921 155 2S -0.10172 0.12925 0.29924 -0.13509 0.52865 156 20 H 1S 0.34214 0.03395 -0.17994 -0.03920 0.08911 157 2S 0.10145 0.12939 0.29858 0.13696 0.52841 158 21 H 1S 0.00011 -0.07470 -0.30369 -0.00083 0.18731 159 2S 0.00046 0.00431 -0.38845 -0.00101 0.39043 160 22 O 1S -0.00895 0.01451 -0.01741 -0.00160 -0.00470 161 2S -0.11388 0.20088 -0.30307 -0.06095 0.07031 162 2PX 0.03297 -0.04152 -0.33875 -0.15582 0.16414 163 2PY 0.19462 -0.02501 -0.04965 -0.05766 0.05317 164 2PZ -0.02497 -0.47686 -0.02103 0.03023 -0.05154 165 3S 0.70781 -0.59126 0.72194 -0.02707 0.08737 166 3PX 0.18271 -0.04952 0.88064 0.27635 -0.39545 167 3PY -0.34246 -0.01309 0.07856 0.17341 -0.05106 168 3PZ -0.03699 0.90232 -0.09590 -0.13755 0.15847 169 4XX -0.07145 0.10884 -0.13989 -0.02827 -0.05575 170 4YY -0.02404 0.02557 -0.03883 -0.02723 0.05015 171 4ZZ -0.02300 0.04187 -0.07902 0.01848 0.02730 172 4XY -0.01216 -0.05389 0.00805 -0.02299 0.00481 173 4XZ -0.04919 -0.00479 0.04086 0.03550 -0.03435 174 4YZ -0.01630 -0.09888 -0.05329 0.03871 -0.03917 175 23 O 1S 0.00891 0.01452 -0.01742 0.00149 -0.00470 176 2S 0.11310 0.20104 -0.30340 0.05914 0.07024 177 2PX -0.03314 -0.04155 -0.33954 0.15395 0.16406 178 2PY 0.19424 0.02532 0.04998 -0.05743 -0.05319 179 2PZ 0.02591 -0.47678 -0.02088 -0.03017 -0.05144 180 3S -0.70558 -0.59219 0.72179 0.03159 0.08776 181 3PX -0.18237 -0.04977 0.88195 -0.27131 -0.39514 182 3PY -0.34202 0.01254 -0.07957 0.17303 0.05102 183 3PZ 0.03510 0.90231 -0.09660 0.13662 0.15820 184 4XX 0.07096 0.10895 -0.14005 0.02737 -0.05580 185 4YY 0.02412 0.02559 -0.03900 0.02702 0.05012 186 4ZZ 0.02271 0.04190 -0.07890 -0.01893 0.02730 187 4XY -0.01231 0.05386 -0.00794 -0.02305 -0.00479 188 4XZ 0.04924 -0.00472 0.04105 -0.03528 -0.03436 189 4YZ -0.01646 0.09886 0.05307 0.03901 0.03916 116 117 118 119 120 V V V V V Eigenvalues -- 1.28995 1.31431 1.32933 1.39991 1.41504 1 1 C 1S 0.03117 0.02922 0.00907 -0.00355 0.04953 2 2S 0.67351 0.56128 0.32292 0.03771 0.90303 3 2PX -0.18857 -0.05158 -0.03619 0.05436 0.12236 4 2PY 0.03636 -0.05317 0.07036 0.06914 -0.02590 5 2PZ 0.04535 -0.00425 -0.09303 0.00738 -0.07054 6 3S -1.59981 -2.59991 -0.33436 0.50910 -5.14111 7 3PX 1.06426 0.21041 -0.00225 -0.16903 -1.04395 8 3PY 0.11332 0.12609 -0.20082 -0.53622 -2.77085 9 3PZ -1.10861 0.28802 0.31158 0.09136 2.23191 10 4XX -0.05958 0.00901 -0.14619 -0.06642 -0.11372 11 4YY 0.01021 0.01265 0.05376 -0.02261 -0.01070 12 4ZZ 0.11230 0.03851 0.07479 0.10893 0.15335 13 4XY -0.00796 -0.00974 -0.00620 0.10964 -0.02337 14 4XZ -0.04925 -0.01278 0.05168 0.19402 0.16030 15 4YZ -0.04930 -0.04450 0.02241 0.00903 -0.02005 16 2 C 1S -0.03118 -0.02923 0.00909 -0.00350 -0.04953 17 2S -0.67362 -0.56141 0.32339 0.03867 -0.90281 18 2PX 0.18854 0.05157 -0.03617 0.05444 -0.12236 19 2PY 0.03638 -0.05318 -0.07036 -0.06909 -0.02601 20 2PZ -0.04530 0.00430 -0.09305 0.00733 0.07038 21 3S 1.60004 2.60046 -0.33672 0.50351 5.14154 22 3PX -1.06416 -0.21043 -0.00263 -0.16990 1.04371 23 3PY 0.11329 0.12638 0.20179 0.53889 -2.77031 24 3PZ 1.10840 -0.28815 0.31257 0.09353 -2.23190 25 4XX 0.05958 -0.00900 -0.14622 -0.06650 0.11371 26 4YY -0.01024 -0.01267 0.05376 -0.02261 0.01070 27 4ZZ -0.11229 -0.03851 0.07484 0.10906 -0.15335 28 4XY -0.00794 -0.00973 0.00623 -0.10962 -0.02347 29 4XZ 0.04928 0.01281 0.05171 0.19416 -0.16029 30 4YZ -0.04929 -0.04450 -0.02241 -0.00900 -0.02018 31 3 C 1S 0.00269 -0.00523 0.01337 0.00486 -0.00687 32 2S 0.03685 0.26605 0.15228 0.06320 0.12614 33 2PX 0.00630 -0.11123 -0.03431 -0.01704 -0.01392 34 2PY 0.04650 -0.05502 -0.02073 0.03427 -0.07727 35 2PZ 0.03070 0.07827 -0.00735 0.02833 -0.19219 36 3S 0.03281 -0.98440 -0.49556 -0.11423 -2.03427 37 3PX 0.15721 0.18323 -0.03394 0.40237 -0.52268 38 3PY -0.85794 0.42925 -0.16378 -0.50471 1.92280 39 3PZ -0.02069 -0.94168 0.21959 -0.51235 0.42052 40 4XX 0.02098 0.00189 -0.06974 0.17007 -0.03987 41 4YY 0.03074 -0.01255 0.03481 0.02005 -0.10294 42 4ZZ -0.03154 -0.01545 0.02081 -0.18126 0.09066 43 4XY -0.07051 -0.04547 0.09547 0.10140 -0.21608 44 4XZ 0.01307 -0.04326 -0.06415 -0.11994 0.06574 45 4YZ 0.02545 -0.02120 -0.02057 -0.05696 0.04067 46 4 C 1S -0.00268 0.00523 0.01337 0.00485 0.00690 47 2S -0.03667 -0.26588 0.15237 0.06331 -0.12580 48 2PX -0.00632 0.11119 -0.03431 -0.01705 0.01384 49 2PY 0.04649 -0.05508 0.02073 -0.03411 -0.07717 50 2PZ -0.03070 -0.07824 -0.00744 0.02816 0.19213 51 3S -0.03336 0.98386 -0.49665 -0.11579 2.03347 52 3PX -0.15703 -0.18307 -0.03414 0.40209 0.52314 53 3PY -0.85788 0.42958 0.16315 0.50250 1.92285 54 3PZ 0.02067 0.94138 0.21964 -0.51233 -0.42070 55 4XX -0.02099 -0.00187 -0.06969 0.17008 0.04003 56 4YY -0.03071 0.01259 0.03478 0.01992 0.10287 57 4ZZ 0.03155 0.01540 0.02079 -0.18119 -0.09074 58 4XY -0.07054 -0.04547 -0.09538 -0.10120 -0.21605 59 4XZ -0.01310 0.04324 -0.06414 -0.11987 -0.06581 60 4YZ 0.02542 -0.02120 0.02056 0.05694 0.04078 61 5 H 1S 0.44726 0.19593 -0.05013 -0.14871 -0.38546 62 2S 0.73900 0.30848 -0.06926 -0.15460 -0.72785 63 6 H 1S -0.44724 -0.19601 -0.05028 -0.14904 0.38544 64 2S -0.73889 -0.30850 -0.06949 -0.15519 0.72765 65 7 H 1S 0.23826 -0.03848 0.16172 0.15266 -0.25618 66 2S 0.29062 0.01343 0.04425 0.21571 -0.48493 67 8 H 1S -0.23819 0.03856 0.16166 0.15230 0.25644 68 2S -0.29052 -0.01318 0.04416 0.21507 0.48498 69 9 C 1S -0.00226 -0.01044 -0.02368 0.01802 -0.01164 70 2S -0.15611 -0.22395 -0.47511 0.19949 -0.13361 71 2PX -0.01327 -0.05945 0.04666 -0.11350 0.05484 72 2PY -0.01827 0.01179 0.04041 -0.04614 0.00472 73 2PZ -0.13747 -0.03576 -0.06038 -0.09422 0.16670 74 3S -0.07694 0.78843 0.98368 -0.80091 1.66474 75 3PX 0.33946 0.60521 -0.12069 0.40332 -1.03485 76 3PY 0.33738 -0.56063 0.15470 -0.11240 -0.09478 77 3PZ 0.32107 0.25689 0.20553 0.07689 -0.34438 78 4XX -0.05249 -0.05322 0.02882 -0.14511 0.08968 79 4YY -0.01896 -0.00319 -0.02690 0.03316 -0.00986 80 4ZZ 0.04476 0.04362 -0.05755 0.12908 -0.07445 81 4XY 0.03370 -0.02310 -0.08174 0.06339 -0.02819 82 4XZ -0.02048 -0.01882 0.06611 0.05461 -0.08538 83 4YZ -0.01577 -0.00524 0.02221 0.16986 -0.04770 84 10 H 1S 0.02920 0.07105 -0.08841 0.10206 -0.19929 85 2S 0.03011 -0.04833 -0.03601 0.18966 -0.32900 86 11 H 1S -0.08398 -0.14722 -0.10333 0.09524 0.10446 87 2S -0.22134 -0.20801 -0.16664 -0.15200 0.24693 88 12 C 1S 0.00227 0.01045 -0.02368 0.01803 0.01165 89 2S 0.15636 0.22412 -0.47509 0.19965 0.13369 90 2PX 0.01320 0.05941 0.04663 -0.11347 -0.05494 91 2PY -0.01822 0.01183 -0.04041 0.04610 0.00472 92 2PZ 0.13751 0.03576 -0.06034 -0.09407 -0.16675 93 3S 0.07661 -0.78884 0.98404 -0.80022 -1.66500 94 3PX -0.33943 -0.60496 -0.12090 0.40256 1.03503 95 3PY 0.33726 -0.56075 -0.15478 0.11283 -0.09451 96 3PZ -0.32122 -0.25698 0.20558 0.07660 0.34471 97 4XX 0.05252 0.05319 0.02878 -0.14503 -0.08987 98 4YY 0.01898 0.00320 -0.02688 0.03312 0.00990 99 4ZZ -0.04477 -0.04358 -0.05751 0.12908 0.07458 100 4XY 0.03375 -0.02313 0.08176 -0.06335 -0.02820 101 4XZ 0.02048 0.01881 0.06609 0.05452 0.08540 102 4YZ -0.01573 -0.00526 -0.02219 -0.16983 -0.04788 103 13 H 1S 0.08402 0.14724 -0.10328 0.09539 -0.10438 104 2S 0.22139 0.20802 -0.16666 -0.15169 -0.24707 105 14 H 1S -0.02920 -0.07100 -0.08842 0.10197 0.19939 106 2S -0.03007 0.04831 -0.03608 0.18951 0.32916 107 15 C 1S -0.00001 -0.00001 -0.02261 -0.01888 0.00001 108 2S -0.00013 -0.00014 -0.45080 -0.20956 0.00013 109 2PX 0.00000 -0.00001 0.11656 0.01171 0.00003 110 2PY -0.06309 0.20286 0.00001 -0.00002 -0.01396 111 2PZ -0.00001 0.00002 0.00356 0.00147 0.00001 112 3S 0.00031 0.00045 1.47737 0.84511 -0.00040 113 3PX 0.00000 0.00007 -0.16318 0.00639 -0.00024 114 3PY -0.55355 1.22025 0.00019 0.00001 -0.18472 115 3PZ -0.00006 0.00008 -0.36977 -0.17749 -0.00026 116 4XX -0.00003 0.00002 -0.23561 0.00783 -0.00005 117 4YY 0.00000 0.00001 0.17134 -0.04017 -0.00001 118 4ZZ 0.00001 -0.00004 0.03103 0.03383 0.00007 119 4XY -0.03113 0.13711 0.00002 0.00001 -0.02981 120 4XZ 0.00003 0.00000 0.13750 -0.10838 -0.00004 121 4YZ 0.13791 -0.15991 0.00000 0.00000 0.02515 122 16 C 1S -0.02562 0.00956 -0.00970 -0.00082 -0.01113 123 2S -0.35285 -0.21762 -0.22768 -0.05498 -0.43074 124 2PX 0.03960 -0.04216 -0.06771 -0.08524 -0.15592 125 2PY 0.01679 -0.00709 0.03188 0.04332 0.06698 126 2PZ -0.11204 -0.13181 -0.11004 0.07890 -0.05173 127 3S 1.89836 0.80602 0.30299 0.12048 1.17200 128 3PX -0.59164 -0.81555 -0.07508 0.22852 0.18360 129 3PY 1.30744 -0.56421 -0.00448 -0.15235 0.37598 130 3PZ 0.67932 1.35635 0.26603 -0.22022 0.27999 131 4XX -0.12561 0.07898 -0.15449 0.20370 0.06923 132 4YY 0.01033 -0.00529 0.00758 0.02280 0.01297 133 4ZZ 0.09126 -0.00619 0.08744 -0.24568 -0.08036 134 4XY -0.02489 0.01107 0.24784 0.05573 -0.02217 135 4XZ 0.04606 -0.02120 0.11899 0.01121 0.06159 136 4YZ -0.00478 0.00068 0.02428 0.07458 -0.00704 137 17 C 1S 0.02561 -0.00956 -0.00971 -0.00082 0.01110 138 2S 0.35262 0.21764 -0.22784 -0.05535 0.43031 139 2PX -0.03968 0.04215 -0.06774 -0.08538 0.15572 140 2PY 0.01672 -0.00713 -0.03190 -0.04342 0.06700 141 2PZ 0.11206 0.13185 -0.11010 0.07880 0.05164 142 3S -1.89795 -0.80625 0.30345 0.12123 -1.17099 143 3PX 0.59187 0.81584 -0.07512 0.22855 -0.18361 144 3PY 1.30772 -0.56404 0.00417 0.15238 0.37617 145 3PZ -0.67930 -1.35668 0.26624 -0.21963 -0.27960 146 4XX 0.12554 -0.07899 -0.15448 0.20375 -0.06895 147 4YY -0.01033 0.00532 0.00758 0.02282 -0.01303 148 4ZZ -0.09124 0.00615 0.08742 -0.24576 0.08014 149 4XY -0.02493 0.01111 -0.24785 -0.05572 -0.02256 150 4XZ -0.04606 0.02117 0.11901 0.01125 -0.06146 151 4YZ -0.00476 0.00071 -0.02428 -0.07455 -0.00730 152 18 H 1S -0.00001 -0.00005 -0.00081 -0.07501 0.00007 153 2S -0.00004 -0.00005 -0.13069 -0.10662 0.00010 154 19 H 1S 0.19118 0.11310 0.10667 -0.01374 0.02712 155 2S 0.28857 0.20177 0.01907 -0.17488 0.02187 156 20 H 1S -0.19119 -0.11315 0.10670 -0.01366 -0.02718 157 2S -0.28880 -0.20185 0.01915 -0.17481 -0.02187 158 21 H 1S -0.00003 -0.00004 -0.15790 -0.12186 -0.00003 159 2S -0.00007 -0.00004 -0.42771 -0.09766 -0.00005 160 22 O 1S 0.01586 -0.00317 0.02312 0.00412 0.00570 161 2S 0.08191 -0.05092 0.16107 0.02992 0.03198 162 2PX -0.29760 0.40071 -0.13385 -0.09174 -0.05713 163 2PY 0.01110 -0.20431 -0.03469 -0.00213 0.00030 164 2PZ -0.07449 -0.22280 -0.06896 -0.01146 0.00966 165 3S -0.80765 -0.25192 -0.83277 -0.12457 -0.28189 166 3PX 0.54037 -1.41962 0.30842 0.27715 0.10524 167 3PY -0.26423 0.56991 -0.09559 -0.04480 -0.07864 168 3PZ 0.05210 0.70367 0.10800 0.09008 -0.02513 169 4XX 0.09914 -0.02082 0.20353 -0.15972 -0.04829 170 4YY 0.03540 -0.10554 -0.14809 0.01983 0.02453 171 4ZZ -0.03100 0.08107 0.14087 0.16707 0.06221 172 4XY -0.07209 0.05405 -0.10628 -0.07784 -0.06253 173 4XZ 0.09991 0.01066 0.03846 -0.05983 0.01870 174 4YZ -0.03432 0.00585 0.09221 -0.11411 -0.03449 175 23 O 1S -0.01586 0.00316 0.02312 0.00412 -0.00569 176 2S -0.08193 0.05080 0.16111 0.02990 -0.03190 177 2PX 0.29757 -0.40080 -0.13399 -0.09175 0.05708 178 2PY 0.01114 -0.20434 0.03469 0.00219 0.00034 179 2PZ 0.07454 0.22288 -0.06895 -0.01148 -0.00982 180 3S 0.80759 0.25222 -0.83309 -0.12480 0.28151 181 3PX -0.54030 1.41993 0.30871 0.27705 -0.10538 182 3PY -0.26432 0.57000 0.09568 0.04469 -0.07874 183 3PZ -0.05224 -0.70390 0.10795 0.09015 0.02576 184 4XX -0.09910 0.02078 0.20352 -0.15976 0.04810 185 4YY -0.03546 0.10551 -0.14804 0.01979 -0.02455 186 4ZZ 0.03102 -0.08109 0.14087 0.16716 -0.06189 187 4XY -0.07207 0.05404 0.10631 0.07790 -0.06239 188 4XZ -0.09990 -0.01064 0.03849 -0.05979 -0.01878 189 4YZ -0.03438 0.00586 -0.09226 0.11411 -0.03435 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56389 1 1 C 1S -0.00267 0.00163 -0.00073 0.00376 -0.00230 2 2S -0.00545 -0.17446 -0.16638 -0.13236 0.11634 3 2PX 0.07812 -0.07062 0.03914 0.04429 -0.05906 4 2PY 0.04393 -0.08796 -0.00472 -0.07033 0.02255 5 2PZ 0.03101 0.13655 0.06152 0.19851 -0.01875 6 3S 0.38225 -0.40553 0.87272 -0.51786 0.51543 7 3PX -0.17736 0.07238 0.38904 0.20616 0.36320 8 3PY -0.41800 0.51503 0.28443 0.59062 0.27595 9 3PZ 0.15095 -0.20461 -0.87017 -0.27031 -0.38688 10 4XX -0.14197 -0.03455 -0.01585 -0.09013 -0.08198 11 4YY 0.01131 0.00713 -0.00376 -0.06486 -0.00012 12 4ZZ 0.14466 0.02641 0.04311 0.18480 0.05808 13 4XY 0.04860 0.24114 0.02023 -0.40932 0.02203 14 4XZ 0.18516 0.06337 0.10525 0.04768 -0.03182 15 4YZ -0.05617 0.00897 -0.02366 -0.26785 0.01035 16 2 C 1S -0.00271 0.00162 0.00072 0.00375 0.00230 17 2S -0.00612 -0.17448 0.16643 -0.13250 -0.11625 18 2PX 0.07800 -0.07067 -0.03913 0.04429 0.05906 19 2PY -0.04395 0.08792 -0.00474 0.07030 0.02250 20 2PZ 0.03106 0.13651 -0.06156 0.19851 0.01866 21 3S 0.38605 -0.40485 -0.87258 -0.51726 -0.51512 22 3PX -0.17654 0.07233 -0.38899 0.20604 -0.36329 23 3PY 0.41579 -0.51530 0.28456 -0.59109 0.27630 24 3PZ 0.14928 -0.20465 0.87019 -0.27026 0.38706 25 4XX -0.14185 -0.03451 0.01587 -0.09004 0.08202 26 4YY 0.01132 0.00715 0.00374 -0.06489 0.00013 27 4ZZ 0.14451 0.02633 -0.04311 0.18474 -0.05815 28 4XY -0.04860 -0.24112 0.02039 0.40935 0.02189 29 4XZ 0.18501 0.06324 -0.10530 0.04766 0.03180 30 4YZ 0.05615 -0.00900 -0.02364 0.26781 0.01025 31 3 C 1S -0.01079 -0.04231 -0.00028 -0.01461 -0.02192 32 2S -0.09061 -0.48600 0.14085 -0.06220 -0.41644 33 2PX 0.03343 0.06887 -0.13454 0.03967 0.07308 34 2PY 0.08529 -0.04520 0.02388 -0.03547 0.06149 35 2PZ 0.06330 0.06737 -0.02460 0.01698 0.04953 36 3S 0.16312 1.73959 0.22060 0.14502 1.51071 37 3PX 0.13890 0.09180 0.04211 -0.67306 0.29114 38 3PY -0.35063 0.33661 -0.46188 0.54000 -0.83536 39 3PZ -0.42278 -0.09759 0.35592 0.51692 -0.25123 40 4XX 0.04847 -0.13958 -0.10985 -0.02558 0.00828 41 4YY 0.08146 0.01964 0.02668 -0.00023 0.01447 42 4ZZ -0.14003 0.07064 0.06684 0.01354 0.00637 43 4XY 0.13845 0.18335 -0.12817 0.03939 0.08374 44 4XZ -0.10007 -0.10611 0.06128 0.05449 0.08720 45 4YZ -0.01118 0.16328 -0.02036 -0.03368 0.07278 46 4 C 1S -0.01079 -0.04230 0.00031 -0.01460 0.02192 47 2S -0.09076 -0.48610 -0.14049 -0.06209 0.41642 48 2PX 0.03346 0.06897 0.13448 0.03965 -0.07309 49 2PY -0.08533 0.04511 0.02384 0.03542 0.06148 50 2PZ 0.06348 0.06742 0.02455 0.01699 -0.04954 51 3S 0.16483 1.73956 -0.22184 0.14441 -1.51058 52 3PX 0.13928 0.09168 -0.04217 -0.67318 -0.29085 53 3PY 0.35193 -0.33612 -0.46167 -0.53991 -0.83513 54 3PZ -0.42333 -0.09750 -0.35566 0.51684 0.25076 55 4XX 0.04857 -0.13950 0.10992 -0.02551 -0.00820 56 4YY 0.08152 0.01970 -0.02668 -0.00022 -0.01450 57 4ZZ -0.14015 0.07052 -0.06687 0.01345 -0.00641 58 4XY -0.13863 -0.18347 -0.12804 -0.03942 0.08376 59 4XZ -0.10014 -0.10621 -0.06120 0.05441 -0.08720 60 4YZ 0.01124 -0.16331 -0.02029 0.03375 0.07282 61 5 H 1S -0.17137 0.07840 0.16836 0.07804 0.04452 62 2S -0.16485 0.23281 0.28839 0.28737 0.17325 63 6 H 1S -0.17107 0.07837 -0.16837 0.07803 -0.04457 64 2S -0.16423 0.23279 -0.28843 0.28737 -0.17342 65 7 H 1S -0.02409 -0.24037 0.04479 -0.18986 0.06562 66 2S 0.15806 -0.32297 0.17378 -0.22277 0.12612 67 8 H 1S -0.02395 -0.24024 -0.04464 -0.18980 -0.06557 68 2S 0.15834 -0.32280 -0.17357 -0.22267 -0.12601 69 9 C 1S 0.00349 0.03314 -0.01577 -0.01335 0.03624 70 2S -0.11496 0.38842 -0.20420 -0.17952 0.45650 71 2PX 0.07361 0.02903 -0.01030 -0.04528 0.07829 72 2PY 0.04554 -0.03212 -0.00599 0.05144 0.04417 73 2PZ -0.06994 0.03216 -0.05654 0.09620 0.00784 74 3S -0.30025 -1.21803 0.52077 0.88439 -2.30644 75 3PX 0.06985 0.05378 0.12683 -0.23113 -0.02744 76 3PY -0.16013 -0.32902 0.15360 0.14696 0.25771 77 3PZ 0.04675 -0.26530 0.23771 0.04795 -0.35581 78 4XX -0.05390 0.20159 -0.01906 -0.00380 0.06814 79 4YY 0.00680 0.03582 -0.01412 0.05403 -0.00585 80 4ZZ 0.05474 -0.19891 0.00885 -0.05604 -0.03925 81 4XY 0.08465 -0.17026 0.01877 -0.15777 0.02867 82 4XZ 0.03512 -0.03496 -0.02769 0.13539 0.05157 83 4YZ 0.06336 -0.19537 -0.03708 0.05816 -0.03336 84 10 H 1S 0.02537 0.12218 -0.02471 -0.05446 0.07921 85 2S 0.06248 0.09194 0.00506 -0.14046 0.19870 86 11 H 1S -0.02723 0.16911 -0.10077 -0.00137 0.13362 87 2S 0.02043 0.16211 -0.18077 -0.01080 0.27946 88 12 C 1S 0.00350 0.03314 0.01575 -0.01337 -0.03623 89 2S -0.11489 0.38842 0.20399 -0.17984 -0.45636 90 2PX 0.07352 0.02905 0.01027 -0.04531 -0.07830 91 2PY -0.04553 0.03212 -0.00599 -0.05142 0.04418 92 2PZ -0.07010 0.03214 0.05656 0.09615 -0.00791 93 3S -0.30130 -1.21824 -0.51988 0.88554 2.30580 94 3PX 0.07096 0.05366 -0.12694 -0.23103 0.02754 95 3PY 0.16033 0.32881 0.15327 -0.14684 0.25788 96 3PZ 0.04722 -0.26526 -0.23767 0.04806 0.35578 97 4XX -0.05401 0.20153 0.01896 -0.00394 -0.06819 98 4YY 0.00678 0.03591 0.01411 0.05406 0.00585 99 4ZZ 0.05486 -0.19893 -0.00875 -0.05595 0.03930 100 4XY -0.08466 0.17025 0.01872 0.15777 0.02859 101 4XZ 0.03518 -0.03490 0.02771 0.13541 -0.05160 102 4YZ -0.06340 0.19533 -0.03716 -0.05819 -0.03336 103 13 H 1S -0.02735 0.16914 0.10069 -0.00146 -0.13358 104 2S 0.02011 0.16219 0.18070 -0.01098 -0.27946 105 14 H 1S 0.02555 0.12218 0.02461 -0.05455 -0.07918 106 2S 0.06282 0.09195 -0.00520 -0.14051 -0.19856 107 15 C 1S -0.01051 -0.02737 0.00001 -0.02244 0.00000 108 2S -0.19030 -0.35422 0.00011 -0.27262 0.00002 109 2PX -0.00545 0.03566 -0.00001 0.01999 0.00001 110 2PY -0.00003 -0.00003 -0.11157 0.00002 0.10501 111 2PZ -0.03037 -0.03286 0.00001 -0.03928 -0.00001 112 3S 0.72277 1.57226 -0.00051 1.25962 0.00000 113 3PX 0.29704 0.24147 -0.00011 0.27730 0.00000 114 3PY -0.00021 -0.00014 -0.38357 0.00000 0.20252 115 3PZ 0.30805 0.08596 -0.00009 0.16468 0.00008 116 4XX 0.03059 -0.01194 0.00000 0.00894 -0.00001 117 4YY 0.05459 0.04022 0.00004 0.01871 0.00004 118 4ZZ -0.08915 -0.02025 -0.00004 -0.01475 -0.00003 119 4XY -0.00004 -0.00007 -0.23543 0.00000 -0.06823 120 4XZ 0.06496 -0.01298 -0.00002 -0.01879 0.00001 121 4YZ 0.00002 -0.00012 -0.45726 0.00000 -0.21571 122 16 C 1S 0.00938 0.01922 -0.00279 0.01315 -0.01255 123 2S 0.16049 0.27580 -0.12775 0.33370 0.03116 124 2PX 0.10325 0.06926 -0.01685 0.10649 0.04720 125 2PY 0.01879 0.00384 0.04230 -0.03986 -0.00247 126 2PZ 0.07022 0.06905 -0.05211 0.06971 -0.04360 127 3S -0.41345 -0.81484 1.20799 -0.77898 -0.89549 128 3PX -0.04830 0.02194 -0.33443 -0.07977 1.05675 129 3PY 0.07506 0.27855 0.99042 0.31459 0.25599 130 3PZ -0.12776 -0.24043 0.70362 -0.15209 -0.30030 131 4XX -0.18100 0.01180 -0.06926 0.01371 0.00235 132 4YY 0.04358 0.05877 0.01655 0.05109 0.00537 133 4ZZ 0.12281 -0.08191 0.08159 -0.09645 -0.08965 134 4XY -0.25746 -0.01946 0.04604 -0.00809 0.00888 135 4XZ -0.09086 0.02206 0.01313 -0.01931 0.01463 136 4YZ -0.20778 0.03230 0.03898 0.04749 0.03627 137 17 C 1S 0.00939 0.01922 0.00278 0.01315 0.01255 138 2S 0.16079 0.27594 0.12757 0.33369 -0.03126 139 2PX 0.10336 0.06931 0.01681 0.10648 -0.04724 140 2PY -0.01877 -0.00381 0.04229 0.03986 -0.00249 141 2PZ 0.07022 0.06907 0.05208 0.06971 0.04359 142 3S -0.41453 -0.81542 -1.20737 -0.77859 0.89552 143 3PX -0.04841 0.02194 0.33441 -0.08004 -1.05672 144 3PY -0.07446 -0.27811 0.99076 -0.31462 0.25587 145 3PZ -0.12785 -0.24081 -0.70342 -0.15207 0.30039 146 4XX -0.18108 0.01176 0.06925 0.01365 -0.00232 147 4YY 0.04353 0.05876 -0.01658 0.05110 -0.00541 148 4ZZ 0.12292 -0.08189 -0.08154 -0.09637 0.08969 149 4XY 0.25744 0.01948 0.04601 0.00809 0.00892 150 4XZ -0.09087 0.02203 -0.01316 -0.01933 -0.01455 151 4YZ 0.20775 -0.03225 0.03899 -0.04745 0.03631 152 18 H 1S -0.08107 -0.15986 0.00006 -0.15855 0.00000 153 2S -0.17378 -0.25741 0.00009 -0.22678 -0.00003 154 19 H 1S 0.06377 0.13124 0.18121 0.10253 0.01977 155 2S -0.01697 0.03520 0.29904 0.14006 0.07214 156 20 H 1S 0.06376 0.13114 -0.18133 0.10249 -0.01970 157 2S -0.01703 0.03507 -0.29910 0.14006 -0.07219 158 21 H 1S 0.02379 -0.11257 0.00003 -0.07451 0.00001 159 2S 0.02663 -0.10817 0.00002 -0.02869 0.00002 160 22 O 1S -0.00034 0.00209 0.02344 0.00645 -0.05017 161 2S 0.02727 0.05457 0.35155 0.11961 -0.92088 162 2PX 0.00331 -0.07252 -0.02440 -0.02796 -0.09154 163 2PY 0.02779 0.06623 0.11363 0.04313 -0.15008 164 2PZ 0.10078 0.06326 0.09492 0.06284 0.11095 165 3S -0.09105 -0.14595 -1.13441 -0.31096 2.50849 166 3PX 0.10191 0.45856 0.01314 0.28603 0.39491 167 3PY -0.13782 -0.28379 -0.45118 -0.26310 0.50067 168 3PZ -0.37376 -0.27401 -0.29499 -0.23728 -0.52222 169 4XX 0.16973 -0.02409 0.02061 -0.02807 -0.35093 170 4YY 0.02399 -0.00741 0.17647 0.02920 -0.34553 171 4ZZ -0.18454 0.07020 0.08355 0.08709 0.02108 172 4XY 0.06184 -0.05493 0.10320 -0.04250 0.03623 173 4XZ 0.04300 -0.02510 -0.15575 -0.04485 0.13252 174 4YZ 0.10339 -0.01741 0.29791 -0.03488 0.18446 175 23 O 1S -0.00035 0.00208 -0.02344 0.00647 0.05017 176 2S 0.02711 0.05441 -0.35159 0.11989 0.92087 177 2PX 0.00338 -0.07249 0.02443 -0.02792 0.09153 178 2PY -0.02775 -0.06618 0.11369 -0.04320 -0.15009 179 2PZ 0.10075 0.06318 -0.09496 0.06280 -0.11095 180 3S -0.09052 -0.14542 1.13453 -0.31167 -2.50845 181 3PX 0.10167 0.45850 -0.01341 0.28588 -0.39486 182 3PY 0.13761 0.28361 -0.45143 0.26330 0.50066 183 3PZ -0.37367 -0.27378 0.29517 -0.23712 0.52220 184 4XX 0.16975 -0.02404 -0.02061 -0.02792 0.35095 185 4YY 0.02391 -0.00750 -0.17654 0.02929 0.34545 186 4ZZ -0.18463 0.07011 -0.08351 0.08705 -0.02103 187 4XY -0.06190 0.05496 0.10315 0.04249 0.03626 188 4XZ 0.04300 -0.02500 0.15577 -0.04489 -0.13249 189 4YZ -0.10339 0.01753 0.29788 0.03486 0.18449 126 127 128 129 130 V V V V V Eigenvalues -- 1.58415 1.62899 1.64404 1.67983 1.73244 1 1 C 1S -0.00059 -0.02160 -0.02047 0.00959 -0.00546 2 2S 0.04586 -0.48671 -0.38917 0.08359 -0.06779 3 2PX -0.03388 -0.00541 0.01781 -0.04112 -0.06330 4 2PY 0.00403 -0.02631 -0.00993 0.02509 0.09794 5 2PZ -0.00593 0.11269 0.08268 -0.04934 0.11183 6 3S -0.10034 2.72283 2.46970 -0.22092 0.02368 7 3PX 0.00467 0.85707 0.57646 0.06371 -0.08493 8 3PY -0.06258 1.27708 0.53991 -0.09909 -0.34398 9 3PZ 0.21802 -1.93331 -1.67347 0.14710 0.17866 10 4XX 0.01870 -0.01238 -0.10253 0.12539 0.09065 11 4YY 0.03278 -0.00943 -0.01717 0.06434 -0.12720 12 4ZZ -0.05557 0.05232 0.12349 -0.18999 0.04830 13 4XY 0.03337 0.07339 0.08495 0.01836 0.08626 14 4XZ -0.10105 0.14818 0.17417 -0.11092 -0.20223 15 4YZ -0.02200 -0.03323 -0.02883 0.09139 0.02988 16 2 C 1S -0.00060 0.02160 0.02047 0.00958 -0.00548 17 2S 0.04562 0.48675 0.38917 0.08331 -0.06797 18 2PX -0.03390 0.00535 -0.01782 -0.04111 -0.06332 19 2PY -0.00401 -0.02633 -0.00996 -0.02509 -0.09798 20 2PZ -0.00588 -0.11274 -0.08268 -0.04931 0.11182 21 3S -0.09903 -2.72281 -2.46961 -0.21922 0.02572 22 3PX 0.00501 -0.85696 -0.57647 0.06409 -0.08443 23 3PY 0.06224 1.27723 0.54008 0.09836 0.34372 24 3PZ 0.21716 1.93351 1.67364 0.14617 0.17726 25 4XX 0.01868 0.01250 0.10256 0.12539 0.09063 26 4YY 0.03277 0.00944 0.01716 0.06435 -0.12718 27 4ZZ -0.05554 -0.05246 -0.12350 -0.18999 0.04831 28 4XY -0.03339 0.07333 0.08489 -0.01839 -0.08624 29 4XZ -0.10101 -0.14832 -0.17424 -0.11088 -0.20219 30 4YZ 0.02202 -0.03331 -0.02885 -0.09138 -0.02987 31 3 C 1S -0.05601 0.00148 -0.03658 0.02156 -0.01404 32 2S -0.71934 -0.05995 -0.54509 0.14568 -0.12197 33 2PX 0.06382 -0.06373 0.03483 -0.07049 0.00260 34 2PY -0.01491 0.02050 -0.01489 0.02118 0.09574 35 2PZ 0.08752 0.10289 0.06337 0.00056 -0.03767 36 3S 2.36931 1.38617 3.02955 -0.58554 0.45397 37 3PX -0.06889 0.14277 -0.02325 -0.08801 0.07137 38 3PY 0.03199 -1.04077 -0.96473 -0.45626 -0.74294 39 3PZ -0.79594 0.09225 -0.02307 0.20407 -0.02688 40 4XX 0.09344 -0.13607 -0.09537 0.03000 0.01170 41 4YY -0.07406 0.01156 -0.06450 -0.09218 0.01320 42 4ZZ -0.07270 0.14079 0.16988 0.09676 -0.03442 43 4XY -0.16164 -0.11954 -0.11191 -0.02556 0.08320 44 4XZ 0.06430 0.16398 0.22869 0.04358 0.05365 45 4YZ -0.11105 -0.04831 0.01794 0.06232 -0.16042 46 4 C 1S -0.05602 -0.00147 0.03657 0.02155 -0.01407 47 2S -0.71959 0.05991 0.54489 0.14556 -0.12248 48 2PX 0.06384 0.06369 -0.03482 -0.07051 0.00256 49 2PY 0.01491 0.02044 -0.01494 -0.02119 -0.09585 50 2PZ 0.08759 -0.10288 -0.06336 0.00060 -0.03754 51 3S 2.37058 -1.38618 -3.02894 -0.58450 0.45553 52 3PX -0.06891 -0.14271 0.02339 -0.08786 0.07109 53 3PY -0.03160 -1.04030 -0.96438 0.45682 0.74387 54 3PZ -0.79592 -0.09239 0.02275 0.20414 -0.02620 55 4XX 0.09338 0.13613 0.09545 0.03000 0.01166 56 4YY -0.07410 -0.01160 0.06449 -0.09218 0.01314 57 4ZZ -0.07260 -0.14081 -0.16994 0.09676 -0.03436 58 4XY 0.16165 -0.11938 -0.11185 0.02563 -0.08321 59 4XZ 0.06441 -0.16389 -0.22863 0.04365 0.05369 60 4YZ 0.11106 -0.04828 0.01800 -0.06224 0.16052 61 5 H 1S -0.06990 0.32720 0.15573 0.06279 -0.20922 62 2S -0.06487 0.66257 0.41813 -0.04259 -0.09376 63 6 H 1S -0.06981 -0.32723 -0.15582 0.06293 -0.20909 64 2S -0.06464 -0.66264 -0.41822 -0.04229 -0.09340 65 7 H 1S -0.29122 0.08856 -0.05407 0.24695 0.06005 66 2S -0.27517 0.25829 0.03613 0.25989 0.32689 67 8 H 1S -0.29125 -0.08846 0.05406 0.24697 0.06014 68 2S -0.27520 -0.25809 -0.03603 0.26001 0.32707 69 9 C 1S 0.02933 -0.01379 0.03130 -0.01083 0.01269 70 2S 0.34059 -0.17095 0.39411 -0.13447 0.14479 71 2PX 0.06272 -0.00322 0.01369 -0.00119 -0.05953 72 2PY -0.00888 0.01622 0.02862 -0.06729 0.04615 73 2PZ -0.01442 -0.08036 -0.02479 0.02398 0.07938 74 3S -1.52518 -0.04315 -2.13580 0.56110 -0.49713 75 3PX 0.34005 0.52594 0.51540 -0.03107 0.18410 76 3PY -0.44505 0.04234 0.31612 0.34550 -0.00038 77 3PZ -0.20582 0.32612 -0.07652 0.02775 -0.27839 78 4XX -0.11338 -0.01157 0.02940 -0.00058 -0.07461 79 4YY 0.00916 -0.01788 -0.01855 -0.03726 0.19547 80 4ZZ 0.14077 0.01805 -0.00709 0.02354 -0.10997 81 4XY 0.23737 0.01248 0.01327 -0.14302 -0.13296 82 4XZ -0.04410 0.03700 0.03747 0.11659 0.20799 83 4YZ 0.02302 -0.05948 -0.10130 0.19883 0.05962 84 10 H 1S 0.14524 0.03894 0.18409 -0.00292 0.05833 85 2S 0.06353 0.12578 0.15309 -0.12010 -0.08427 86 11 H 1S 0.06030 -0.18495 0.02868 -0.06297 0.06086 87 2S 0.16029 -0.21077 0.03006 -0.07895 0.02388 88 12 C 1S 0.02932 0.01379 -0.03129 -0.01083 0.01260 89 2S 0.34056 0.17098 -0.39392 -0.13449 0.14367 90 2PX 0.06272 0.00322 -0.01372 -0.00117 -0.05934 91 2PY 0.00888 0.01629 0.02865 0.06730 -0.04613 92 2PZ -0.01445 0.08036 0.02477 0.02397 0.07935 93 3S -1.52530 0.04307 2.13511 0.56081 -0.49386 94 3PX 0.34030 -0.52583 -0.51529 -0.03102 0.18352 95 3PY 0.44516 0.04209 0.31615 -0.34549 0.00110 96 3PZ -0.20568 -0.32630 0.07629 0.02754 -0.27865 97 4XX -0.11332 0.01154 -0.02946 -0.00067 -0.07467 98 4YY 0.00909 0.01784 0.01857 -0.03726 0.19550 99 4ZZ 0.14076 -0.01797 0.00714 0.02362 -0.11001 100 4XY -0.23738 0.01244 0.01326 0.14301 0.13301 101 4XZ -0.04410 -0.03698 -0.03744 0.11664 0.20812 102 4YZ -0.02300 -0.05955 -0.10129 -0.19882 -0.05964 103 13 H 1S 0.06023 0.18494 -0.02860 -0.06298 0.06060 104 2S 0.16025 0.21076 -0.03003 -0.07892 0.02391 105 14 H 1S 0.14525 -0.03896 -0.18405 -0.00295 0.05797 106 2S 0.06363 -0.12587 -0.15304 -0.12013 -0.08458 107 15 C 1S -0.04643 -0.00001 -0.00001 -0.03928 0.02829 108 2S -0.53520 -0.00009 -0.00005 -0.51799 0.45823 109 2PX 0.09175 0.00002 -0.00001 0.11899 -0.03048 110 2PY -0.00003 -0.04570 0.14166 -0.00001 -0.00004 111 2PZ -0.04879 -0.00002 0.00002 -0.08688 0.00222 112 3S 2.74959 0.00051 0.00015 2.87765 -1.93169 113 3PX 0.45505 0.00011 0.00003 0.75716 -0.55802 114 3PY -0.00010 -0.22008 0.48691 -0.00002 -0.00010 115 3PZ 0.07280 0.00002 0.00001 0.25063 0.35568 116 4XX -0.01596 -0.00001 0.00002 -0.07966 -0.06673 117 4YY 0.11189 0.00002 -0.00003 0.20623 -0.07573 118 4ZZ -0.05340 -0.00001 0.00001 -0.10378 0.13786 119 4XY -0.00002 -0.02146 0.16952 0.00001 -0.00001 120 4XZ 0.07368 0.00001 0.00001 -0.02841 0.16614 121 4YZ 0.00000 0.10865 0.09314 0.00001 -0.00001 122 16 C 1S 0.04067 0.00844 -0.02734 0.00905 0.01834 123 2S 0.52728 0.22197 -0.21638 -0.04819 0.22472 124 2PX 0.01807 0.09470 -0.05090 -0.00758 0.06151 125 2PY -0.07982 -0.01180 0.09699 -0.05756 0.08121 126 2PZ 0.01400 0.10761 0.02671 -0.00421 0.04731 127 3S -2.00433 -0.73863 0.54056 -0.27034 -0.77471 128 3PX 0.05164 -0.04207 0.48869 -0.07985 0.16771 129 3PY 0.96020 -0.15198 -0.97607 0.43164 0.08392 130 3PZ -0.23819 -0.08455 -0.66869 0.34527 -0.28451 131 4XX -0.07814 0.23522 -0.16376 0.13934 0.05904 132 4YY 0.00158 0.01016 0.00344 -0.02876 -0.03149 133 4ZZ 0.10229 -0.25187 0.09966 -0.07158 0.01785 134 4XY 0.10243 -0.03042 0.07174 -0.24328 -0.13855 135 4XZ 0.07968 0.00453 -0.10579 0.15826 0.14887 136 4YZ 0.10899 0.08452 -0.11825 -0.13207 -0.05629 137 17 C 1S 0.04066 -0.00843 0.02736 0.00906 0.01831 138 2S 0.52722 -0.22194 0.21651 -0.04803 0.22429 139 2PX 0.01804 -0.09473 0.05086 -0.00754 0.06138 140 2PY 0.07980 -0.01177 0.09695 0.05755 -0.08128 141 2PZ 0.01402 -0.10762 -0.02668 -0.00417 0.04736 142 3S -2.00455 0.73826 -0.54099 -0.27123 -0.77352 143 3PX 0.05215 0.04214 -0.48846 -0.07948 0.16898 144 3PY -0.95981 -0.15221 -0.97616 -0.43136 -0.08399 145 3PZ -0.23865 0.08455 0.66837 0.34500 -0.28547 146 4XX -0.07809 -0.23518 0.16376 0.13943 0.05903 147 4YY 0.00161 -0.01020 -0.00343 -0.02878 -0.03148 148 4ZZ 0.10220 0.25190 -0.09965 -0.07167 0.01782 149 4XY -0.10244 -0.03034 0.07173 0.24327 0.13853 150 4XZ 0.07967 -0.00445 0.10581 0.15828 0.14889 151 4YZ -0.10898 0.08454 -0.11826 0.13203 0.05641 152 18 H 1S -0.25237 -0.00004 -0.00002 -0.26940 0.06818 153 2S -0.34881 -0.00008 0.00000 -0.45997 0.09338 154 19 H 1S 0.27287 0.11775 -0.34733 0.22655 0.09215 155 2S 0.37667 -0.01284 -0.64712 0.30360 0.03827 156 20 H 1S 0.27276 -0.11767 0.34735 0.22658 0.09189 157 2S 0.37643 0.01296 0.64703 0.30352 0.03773 158 21 H 1S -0.23822 -0.00003 -0.00003 -0.08405 0.08227 159 2S -0.20622 -0.00002 -0.00001 -0.06601 0.19709 160 22 O 1S 0.00413 0.00370 -0.00932 0.04055 -0.04799 161 2S 0.02560 0.00662 -0.05008 0.59328 -0.58822 162 2PX -0.15431 0.00054 0.04809 -0.00243 0.00415 163 2PY 0.13994 -0.03823 0.00199 0.14689 -0.00915 164 2PZ 0.16759 0.06129 -0.08886 0.04745 0.02379 165 3S -0.08056 -0.02866 0.35057 -1.93876 2.11646 166 3PX 0.89333 0.17062 -0.36375 0.33566 0.07054 167 3PY -0.64921 -0.01033 0.26615 -0.87777 0.54087 168 3PZ -0.67202 -0.07634 0.31481 -0.34421 -0.17279 169 4XX 0.03001 -0.25986 0.26315 0.16598 -0.14367 170 4YY -0.05155 0.08048 -0.18192 0.18376 -0.29640 171 4ZZ 0.04479 0.18958 -0.14447 0.09028 0.02488 172 4XY -0.03609 -0.10596 0.01066 -0.15152 -0.00927 173 4XZ 0.02907 -0.04042 -0.00409 -0.08157 0.22996 174 4YZ 0.07753 -0.23887 0.04715 -0.04683 0.02468 175 23 O 1S 0.00412 -0.00369 0.00931 0.04054 -0.04801 176 2S 0.02539 -0.00654 0.04995 0.59311 -0.58854 177 2PX -0.15428 -0.00058 -0.04811 -0.00242 0.00416 178 2PY -0.13992 -0.03828 0.00197 -0.14685 0.00914 179 2PZ 0.16758 -0.06125 0.08890 0.04748 0.02381 180 3S -0.07985 0.02837 -0.35012 -1.93818 2.11762 181 3PX 0.89330 -0.17037 0.36393 0.33577 0.07060 182 3PY 0.64908 -0.01007 0.26615 0.87767 -0.54098 183 3PZ -0.67197 0.07613 -0.31493 -0.34424 -0.17299 184 4XX 0.02994 0.25990 -0.26319 0.16582 -0.14370 185 4YY -0.05164 -0.08042 0.18188 0.18372 -0.29658 186 4ZZ 0.04479 -0.18961 0.14445 0.09037 0.02487 187 4XY 0.03611 -0.10593 0.01064 0.15156 0.00929 188 4XZ 0.02909 0.04041 0.00413 -0.08154 0.22998 189 4YZ -0.07751 -0.23887 0.04715 0.04691 -0.02477 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S -0.01711 -0.00411 0.00507 -0.01771 0.01322 2 2S -0.11572 -0.13932 0.03857 -0.01757 0.13366 3 2PX -0.01693 0.00715 -0.06274 0.04294 0.03978 4 2PY 0.02520 -0.09388 0.10510 0.10322 0.00099 5 2PZ -0.05628 0.04231 0.09043 -0.05765 -0.08592 6 3S 1.47980 0.04900 -0.30139 1.31350 -0.41060 7 3PX 0.20233 -0.11750 -0.17601 0.30582 0.02976 8 3PY -0.12609 0.01346 -0.40596 0.53360 0.15343 9 3PZ -0.93759 0.13435 0.47371 -0.65205 0.07533 10 4XX 0.06282 -0.10227 0.04181 -0.07359 0.26299 11 4YY 0.01040 0.14245 -0.04190 0.13181 -0.03432 12 4ZZ -0.05551 -0.03615 0.03458 -0.02406 -0.16868 13 4XY -0.04592 0.02455 0.16095 0.02952 -0.04685 14 4XZ -0.01738 -0.00698 -0.18058 0.11416 0.19669 15 4YZ 0.00328 -0.15732 -0.05027 0.03158 0.03463 16 2 C 1S 0.01711 -0.00410 0.00506 0.01770 0.01322 17 2S 0.11575 -0.13929 0.03844 0.01731 0.13360 18 2PX 0.01685 0.00716 -0.06271 -0.04297 0.03973 19 2PY 0.02504 0.09387 -0.10514 0.10320 -0.00100 20 2PZ 0.05636 0.04242 0.09043 0.05781 -0.08587 21 3S -1.47974 0.04800 -0.30022 -1.31306 -0.41064 22 3PX -0.20204 -0.11741 -0.17574 -0.30589 0.02984 23 3PY -0.12608 -0.01397 0.40553 0.53391 -0.15325 24 3PZ 0.93730 0.13491 0.47315 0.65215 0.07521 25 4XX -0.06254 -0.10236 0.04176 0.07332 0.26309 26 4YY -0.01071 0.14245 -0.04185 -0.13171 -0.03438 27 4ZZ 0.05557 -0.03608 0.03460 0.02418 -0.16874 28 4XY -0.04593 -0.02461 -0.16096 0.02947 0.04688 29 4XZ 0.01720 -0.00693 -0.18052 -0.11449 0.19656 30 4YZ 0.00311 0.15732 0.05026 0.03162 -0.03466 31 3 C 1S -0.02760 -0.00162 -0.00856 -0.00400 0.00634 32 2S -0.50678 -0.31169 -0.28799 0.12698 0.07797 33 2PX -0.02859 -0.12853 0.01926 -0.03718 0.05606 34 2PY 0.13560 0.10989 0.10719 -0.05719 -0.05507 35 2PZ 0.13696 0.19065 0.03788 -0.05338 0.03727 36 3S 0.90757 0.57761 0.84753 0.51236 -0.12412 37 3PX -0.59712 0.21030 0.13604 0.30388 -0.29125 38 3PY -0.60173 -0.50022 -1.03587 -0.60064 -0.09767 39 3PZ 0.75399 -0.27216 0.06182 0.55108 0.11941 40 4XX -0.08690 -0.01756 0.03346 0.31110 0.15403 41 4YY -0.02219 0.01362 0.03359 -0.12840 -0.11032 42 4ZZ 0.06476 0.02223 -0.02832 -0.18710 0.02743 43 4XY 0.10271 -0.19842 -0.01979 -0.11434 0.17318 44 4XZ -0.03283 -0.10315 0.05328 0.12162 0.16790 45 4YZ -0.05021 0.17132 -0.10762 -0.39392 0.14874 46 4 C 1S 0.02758 -0.00159 -0.00857 0.00400 0.00632 47 2S 0.50703 -0.31109 -0.28802 -0.12731 0.07767 48 2PX 0.02877 -0.12853 0.01922 0.03712 0.05607 49 2PY 0.13573 -0.10972 -0.10717 -0.05729 0.05497 50 2PZ -0.13718 0.19047 0.03787 0.05341 0.03732 51 3S -0.90776 0.57710 0.84823 -0.51177 -0.12350 52 3PX 0.59671 0.21129 0.13627 -0.30358 -0.29135 53 3PY -0.60231 0.49982 1.03634 -0.60021 0.09771 54 3PZ -0.75383 -0.27290 0.06216 -0.55140 0.11918 55 4XX 0.08688 -0.01734 0.03364 -0.31123 0.15388 56 4YY 0.02220 0.01365 0.03351 0.12847 -0.11014 57 4ZZ -0.06479 0.02204 -0.02840 0.18713 0.02742 58 4XY 0.10242 0.19866 0.01992 -0.11420 -0.17322 59 4XZ 0.03305 -0.10306 0.05336 -0.12186 0.16783 60 4YZ -0.04988 -0.17125 0.10782 -0.39382 -0.14894 61 5 H 1S 0.04276 -0.12971 -0.27904 0.15663 0.20259 62 2S 0.15362 -0.03028 -0.18374 0.22001 0.02944 63 6 H 1S -0.04271 -0.12965 -0.27894 -0.15692 0.20259 64 2S -0.15349 -0.03025 -0.18356 -0.22013 0.02943 65 7 H 1S 0.07124 0.01551 0.13118 0.16111 0.12835 66 2S 0.11387 0.14252 0.29881 0.17102 0.05973 67 8 H 1S -0.07139 0.01542 0.13125 -0.16108 0.12817 68 2S -0.11404 0.14245 0.29892 -0.17098 0.05972 69 9 C 1S -0.11687 0.00441 0.00950 -0.01409 -0.01522 70 2S -1.49988 0.23519 0.15294 0.09654 -0.08469 71 2PX 0.18780 0.05700 -0.02580 0.01530 0.03131 72 2PY -0.04707 -0.24759 -0.02931 -0.01919 -0.01985 73 2PZ -0.03903 -0.05332 0.02550 0.13115 0.00301 74 3S 4.81159 -0.54289 -0.55318 -0.18701 0.43880 75 3PX -0.56788 0.09755 0.19431 -0.70983 0.01539 76 3PY -0.93671 0.26648 0.12930 0.18630 0.18137 77 3PZ 0.05090 -0.07212 -0.26642 -1.21690 0.09468 78 4XX 0.06481 0.10244 -0.01097 -0.15451 0.13309 79 4YY 0.02986 -0.29914 0.10358 0.04366 -0.12679 80 4ZZ -0.14986 0.17257 -0.09495 0.09043 0.02244 81 4XY -0.12595 -0.23927 -0.20373 0.07291 0.09515 82 4XZ 0.12842 -0.01811 0.20951 0.25928 0.14069 83 4YZ 0.01810 0.27387 0.09719 0.24789 0.00536 84 10 H 1S -0.40390 0.03223 0.01270 -0.32223 -0.07178 85 2S -0.36244 0.01707 -0.01052 -0.39735 -0.00917 86 11 H 1S -0.40030 0.02221 0.03402 0.16979 -0.21889 87 2S -0.15290 0.02408 0.01196 0.34449 -0.01573 88 12 C 1S 0.11687 0.00456 0.00950 0.01411 -0.01521 89 2S 1.49965 0.23708 0.15302 -0.09637 -0.08474 90 2PX -0.18789 0.05678 -0.02576 -0.01529 0.03132 91 2PY -0.04749 0.24754 0.02932 -0.01915 0.01982 92 2PZ 0.03918 -0.05325 0.02557 -0.13112 0.00291 93 3S -4.81126 -0.54914 -0.55361 0.18632 0.43859 94 3PX 0.56791 0.09795 0.19384 0.70984 0.01568 95 3PY -0.93614 -0.26766 -0.12944 0.18653 -0.18119 96 3PZ -0.05079 -0.07273 -0.26723 1.21682 0.09526 97 4XX -0.06492 0.10218 -0.01118 0.15445 0.13313 98 4YY -0.02931 -0.29917 0.10361 -0.04348 -0.12684 99 4ZZ 0.14945 0.17291 -0.09480 -0.09059 0.02246 100 4XY -0.12621 0.23908 0.20366 0.07316 -0.09517 101 4XZ -0.12829 -0.01823 0.20961 -0.25920 0.14054 102 4YZ 0.01837 -0.27388 -0.09732 0.24755 -0.00521 103 13 H 1S 0.40034 0.02282 0.03416 -0.16965 -0.21894 104 2S 0.15297 0.02447 0.01225 -0.34449 -0.01585 105 14 H 1S 0.40397 0.03262 0.01255 0.32238 -0.07162 106 2S 0.36238 0.01732 -0.01083 0.39736 -0.00893 107 15 C 1S 0.00000 0.01563 -0.03391 -0.00001 -0.01130 108 2S 0.00000 0.25374 -0.49522 -0.00007 -0.05515 109 2PX 0.00001 -0.02391 -0.06422 0.00000 -0.05198 110 2PY 0.04439 0.00002 -0.00002 0.01418 -0.00003 111 2PZ -0.00003 0.03626 0.02640 0.00001 -0.00652 112 3S 0.00014 -1.19846 1.45562 0.00020 0.12085 113 3PX 0.00005 -0.39447 0.40039 0.00008 -0.05705 114 3PY 0.05367 0.00001 -0.00001 0.01808 -0.00005 115 3PZ 0.00020 -0.03148 -0.66745 -0.00009 -0.36334 116 4XX -0.00004 0.01835 0.27109 0.00005 0.31726 117 4YY 0.00005 -0.10143 -0.13624 -0.00002 -0.36023 118 4ZZ 0.00001 0.06961 -0.12651 -0.00004 0.06398 119 4XY -0.02587 -0.00003 -0.00001 -0.00476 -0.00002 120 4XZ 0.00006 0.03445 -0.14765 -0.00004 0.01340 121 4YZ -0.01357 -0.00002 0.00001 -0.03401 -0.00003 122 16 C 1S -0.03853 0.00793 0.00716 0.00382 0.01153 123 2S -0.55583 0.11210 0.08814 -0.02303 0.31145 124 2PX -0.15480 0.00011 -0.10881 -0.03038 -0.05038 125 2PY 0.04910 0.05801 0.01455 0.00056 -0.03028 126 2PZ 0.05749 0.03558 -0.01150 0.02130 0.14154 127 3S 1.88057 -0.21703 0.24298 -0.10257 -0.43647 128 3PX 1.14379 0.09588 -0.03571 0.33227 0.02888 129 3PY 0.39765 -0.13660 -0.37000 0.07267 0.07374 130 3PZ -0.78099 -0.28109 -0.07481 -0.45493 -0.11394 131 4XX -0.01410 -0.04516 -0.14399 -0.00169 -0.14893 132 4YY 0.00745 0.00739 0.06343 0.00630 0.10867 133 4ZZ -0.01677 0.04901 0.06600 0.00309 -0.00801 134 4XY -0.03416 0.02100 0.21686 -0.02316 0.11777 135 4XZ 0.01703 -0.00117 -0.15225 0.01279 0.13624 136 4YZ -0.13594 0.00428 -0.00222 -0.03489 -0.18354 137 17 C 1S 0.03855 0.00798 0.00716 -0.00381 0.01153 138 2S 0.55617 0.11282 0.08810 0.02305 0.31143 139 2PX 0.15494 0.00031 -0.10883 0.03032 -0.05036 140 2PY 0.04915 -0.05798 -0.01460 0.00053 0.03014 141 2PZ -0.05751 0.03552 -0.01149 -0.02131 0.14152 142 3S -1.88157 -0.21950 0.24315 0.10262 -0.43596 143 3PX -1.14398 0.09452 -0.03555 -0.33231 0.02883 144 3PY 0.39709 0.13724 0.37001 0.07279 -0.07404 145 3PZ 0.78121 -0.28030 -0.07500 0.45498 -0.11336 146 4XX 0.01417 -0.04516 -0.14401 0.00172 -0.14890 147 4YY -0.00743 0.00739 0.06345 -0.00629 0.10866 148 4ZZ 0.01669 0.04902 0.06600 -0.00310 -0.00803 149 4XY -0.03398 -0.02106 -0.21686 -0.02322 -0.11794 150 4XZ -0.01692 -0.00119 -0.15226 -0.01283 0.13631 151 4YZ -0.13591 -0.00446 0.00227 -0.03480 0.18361 152 18 H 1S -0.00005 0.08493 0.03392 0.00001 0.02113 153 2S -0.00009 0.15237 0.08419 0.00001 0.12549 154 19 H 1S -0.25689 -0.02483 -0.12281 -0.04779 0.19733 155 2S -0.50208 -0.15894 -0.11326 -0.14894 -0.00227 156 20 H 1S 0.25704 -0.02453 -0.12284 0.04781 0.19752 157 2S 0.50255 -0.15842 -0.11339 0.14894 -0.00209 158 21 H 1S 0.00000 0.03152 -0.22491 -0.00001 -0.27382 159 2S 0.00006 0.02037 -0.23179 -0.00003 -0.06002 160 22 O 1S -0.01116 -0.02495 0.02559 -0.00807 -0.00433 161 2S -0.20877 -0.36562 0.30798 -0.10248 -0.00562 162 2PX -0.00671 -0.02731 -0.04502 0.00522 -0.02904 163 2PY 0.02176 -0.02699 -0.05008 0.00543 0.03781 164 2PZ 0.01764 -0.01430 -0.04657 0.00651 -0.04525 165 3S 0.73840 1.22328 -1.17016 0.46623 0.14107 166 3PX 0.07001 0.01718 -0.01334 0.09007 0.00344 167 3PY 0.01177 0.38221 -0.16740 0.03768 0.01397 168 3PZ -0.10668 0.05574 0.26238 -0.08064 0.13633 169 4XX -0.02140 -0.07618 0.07607 -0.00466 -0.12412 170 4YY -0.09769 -0.13763 0.23724 -0.04820 -0.00348 171 4ZZ -0.01851 -0.03023 -0.11710 -0.01207 0.13907 172 4XY -0.04186 0.04061 0.16066 0.00216 0.08495 173 4XZ 0.01877 0.11769 -0.15192 0.01495 0.07322 174 4YZ 0.04698 0.02188 0.05540 0.01833 0.08325 175 23 O 1S 0.01115 -0.02494 0.02559 0.00808 -0.00433 176 2S 0.20881 -0.36537 0.30798 0.10258 -0.00555 177 2PX 0.00674 -0.02729 -0.04500 -0.00523 -0.02901 178 2PY 0.02171 0.02702 0.05005 0.00545 -0.03791 179 2PZ -0.01761 -0.01432 -0.04656 -0.00650 -0.04522 180 3S -0.73833 1.22251 -1.17002 -0.46665 0.14086 181 3PX -0.06986 0.01706 -0.01339 -0.09012 0.00324 182 3PY 0.01191 -0.38223 0.16736 0.03772 -0.01383 183 3PZ 0.10641 0.05584 0.26241 0.08072 0.13631 184 4XX 0.02143 -0.07614 0.07612 0.00472 -0.12403 185 4YY 0.09762 -0.13754 0.23718 0.04827 -0.00369 186 4ZZ 0.01856 -0.03021 -0.11711 0.01199 0.13919 187 4XY -0.04180 -0.04066 -0.16061 0.00210 -0.08475 188 4XZ -0.01872 0.11765 -0.15197 -0.01500 0.07309 189 4YZ 0.04699 -0.02182 -0.05535 0.01833 -0.08327 136 137 138 139 140 V V V V V Eigenvalues -- 1.89383 1.89863 1.94416 1.96129 1.96314 1 1 C 1S 0.00167 -0.00992 0.00565 0.00071 -0.00325 2 2S -0.05036 -0.28361 -0.13727 0.03646 -0.01363 3 2PX -0.01321 0.01647 0.02077 -0.00778 -0.03714 4 2PY 0.06291 -0.08967 -0.09774 0.19508 -0.05710 5 2PZ 0.03488 0.03373 -0.00285 0.02763 0.00999 6 3S 0.19821 0.52834 0.03995 -0.06059 0.21576 7 3PX 0.09094 0.09367 -0.01458 0.20070 0.02537 8 3PY -0.13273 0.10889 0.09098 -0.47227 0.01488 9 3PZ -0.14753 -0.28841 0.10603 -0.43174 -0.00263 10 4XX 0.04558 -0.21390 0.06210 0.09635 -0.03084 11 4YY -0.00547 0.18708 0.21744 0.04611 0.08758 12 4ZZ -0.05692 -0.05045 -0.26784 -0.16839 -0.06809 13 4XY -0.04508 -0.09935 -0.00851 -0.04631 0.10061 14 4XZ -0.04279 -0.11146 0.00056 0.01528 -0.01820 15 4YZ 0.05725 0.08717 -0.07452 0.17647 -0.17952 16 2 C 1S -0.00164 -0.00993 0.00565 -0.00068 -0.00325 17 2S 0.05110 -0.28343 -0.13733 -0.03654 -0.01384 18 2PX 0.01319 0.01654 0.02074 0.00803 -0.03709 19 2PY 0.06267 0.08976 0.09753 0.19489 0.05823 20 2PZ -0.03498 0.03362 -0.00277 -0.02769 0.00982 21 3S -0.19976 0.52794 0.04020 0.05936 0.21610 22 3PX -0.09119 0.09340 -0.01430 -0.20092 0.02417 23 3PY -0.13249 -0.10919 -0.09039 -0.47232 -0.01760 24 3PZ 0.14834 -0.28803 0.10533 0.43196 -0.00011 25 4XX -0.04493 -0.21406 0.06222 -0.09606 -0.03138 26 4YY 0.00501 0.18717 0.21745 -0.04628 0.08730 27 4ZZ 0.05695 -0.05033 -0.26801 0.16835 -0.06713 28 4XY -0.04530 0.09925 0.00861 -0.04571 -0.10088 29 4XZ 0.04314 -0.11130 0.00049 -0.01507 -0.01830 30 4YZ 0.05744 -0.08704 0.07436 0.17559 0.18053 31 3 C 1S -0.00689 0.00067 -0.00364 -0.03408 0.00088 32 2S -0.12271 -0.05085 -0.03539 -0.51814 0.26419 33 2PX -0.02196 -0.00845 0.01680 0.02759 0.01690 34 2PY 0.07396 -0.02270 -0.07932 0.13181 -0.09173 35 2PZ -0.01188 -0.03461 0.09696 0.04050 0.05931 36 3S 0.37345 -0.19352 0.29409 1.65443 -0.42009 37 3PX 0.07922 0.02846 -0.11704 -0.03647 -0.05241 38 3PY -0.10720 0.38707 -0.24233 0.20679 0.16779 39 3PZ 0.15758 -0.23007 -0.29325 -0.07677 -0.09690 40 4XX 0.01900 -0.15291 0.04387 -0.08330 -0.01398 41 4YY 0.14062 -0.01432 -0.08352 0.40724 0.04936 42 4ZZ -0.14455 0.12005 0.10797 -0.26805 -0.00830 43 4XY -0.05831 -0.00335 0.18599 -0.09339 0.06520 44 4XZ -0.02669 -0.17932 0.06287 0.07071 0.10283 45 4YZ 0.01867 0.02816 0.23079 -0.09983 0.08653 46 4 C 1S 0.00689 0.00069 -0.00369 0.03407 0.00108 47 2S 0.12276 -0.05043 -0.03629 0.51657 0.26711 48 2PX 0.02200 -0.00841 0.01683 -0.02771 0.01677 49 2PY 0.07391 0.02292 0.07913 0.13142 0.09248 50 2PZ 0.01199 -0.03464 0.09706 -0.04065 0.05909 51 3S -0.37276 -0.19455 0.29665 -1.65145 -0.42946 52 3PX -0.07937 0.02840 -0.11708 0.03678 -0.05230 53 3PY -0.10599 -0.38738 0.24221 0.20812 -0.16664 54 3PZ -0.15698 -0.23020 -0.29337 0.07687 -0.09657 55 4XX -0.01851 -0.15277 0.04384 0.08359 -0.01353 56 4YY -0.14068 -0.01471 -0.08307 -0.40769 0.04703 57 4ZZ 0.14427 0.12026 0.10763 0.26817 -0.00674 58 4XY -0.05837 0.00328 -0.18583 -0.09317 -0.06578 59 4XZ 0.02717 -0.17922 0.06291 -0.07129 0.10244 60 4YZ 0.01868 -0.02792 -0.23077 -0.09965 -0.08711 61 5 H 1S 0.04345 0.07893 0.02847 0.20834 -0.13224 62 2S -0.01309 0.02463 -0.03724 -0.00001 0.01459 63 6 H 1S -0.04356 0.07885 0.02867 -0.20752 -0.13345 64 2S 0.01301 0.02464 -0.03722 -0.00016 0.01458 65 7 H 1S -0.13158 -0.03228 0.14813 -0.55414 -0.00353 66 2S 0.04604 -0.15005 0.05684 -0.11553 -0.02128 67 8 H 1S 0.13176 -0.03194 0.14748 0.55439 -0.00038 68 2S -0.04559 -0.15017 0.05664 0.11576 -0.02065 69 9 C 1S 0.00279 0.02388 0.02060 -0.00046 -0.00896 70 2S -0.04873 -0.16070 -0.09699 0.02453 -0.04211 71 2PX 0.04454 0.03752 0.00137 0.02434 0.00029 72 2PY 0.02888 0.10554 0.08801 0.11231 0.03889 73 2PZ -0.01591 0.00911 0.00751 0.02541 0.02977 74 3S -0.04131 -0.15559 -0.25120 -0.14540 0.21363 75 3PX -0.31790 -0.04843 0.27381 -0.24374 0.00427 76 3PY -0.04593 -0.28955 -0.12823 -0.58873 -0.00779 77 3PZ -0.16344 0.12685 0.10547 -0.25040 0.03748 78 4XX -0.01793 -0.18402 -0.13973 -0.01152 0.01532 79 4YY -0.02151 0.29137 0.29820 -0.02023 0.00649 80 4ZZ 0.04944 -0.09699 -0.13194 0.05055 -0.02349 81 4XY 0.13270 0.06371 0.10134 0.23497 0.09030 82 4XZ -0.07576 -0.17969 0.04141 -0.11278 0.11812 83 4YZ -0.00163 0.14279 0.21572 -0.17680 -0.00991 84 10 H 1S -0.06528 0.23217 0.24545 -0.08333 -0.03557 85 2S -0.02737 0.02906 0.01322 0.05768 -0.00035 86 11 H 1S 0.07048 0.14645 -0.02374 0.07578 -0.11015 87 2S 0.11788 0.00956 -0.08326 0.23741 0.00342 88 12 C 1S -0.00285 0.02386 0.02059 0.00055 -0.00895 89 2S 0.04911 -0.16059 -0.09717 -0.02452 -0.04220 90 2PX -0.04460 0.03744 0.00151 -0.02430 0.00013 91 2PY 0.02917 -0.10546 -0.08814 0.11240 -0.03824 92 2PZ 0.01588 0.00925 0.00751 -0.02562 0.02962 93 3S 0.04176 -0.15520 -0.25113 0.14370 0.21433 94 3PX 0.31801 -0.04824 0.27318 0.24397 0.00586 95 3PY -0.04670 0.28943 0.12911 -0.58845 0.00440 96 3PZ 0.16311 0.12655 0.10513 0.25030 0.03907 97 4XX 0.01840 -0.18398 -0.13972 0.01117 0.01539 98 4YY 0.02076 0.29139 0.29810 0.02067 0.00660 99 4ZZ -0.04917 -0.09709 -0.13181 -0.05057 -0.02378 100 4XY 0.13290 -0.06352 -0.10172 0.23551 -0.08892 101 4XZ 0.07632 -0.17938 0.04125 0.11215 0.11878 102 4YZ -0.00131 -0.14294 -0.21561 -0.17703 0.00894 103 13 H 1S -0.07093 0.14638 -0.02363 -0.07508 -0.11062 104 2S -0.11788 0.00947 -0.08287 -0.23747 0.00201 105 14 H 1S 0.06467 0.23211 0.24531 0.08382 -0.03502 106 2S 0.02727 0.02886 0.01323 -0.05768 -0.00064 107 15 C 1S 0.00000 -0.00267 0.01001 0.00004 -0.01279 108 2S -0.00004 0.03854 0.06308 0.00013 -0.03925 109 2PX 0.00001 -0.02464 -0.01166 -0.00018 0.06460 110 2PY 0.09363 0.00009 -0.00003 0.08853 0.00026 111 2PZ -0.00003 0.01389 0.01096 -0.00024 0.09069 112 3S 0.00017 -0.16678 -0.44794 -0.00118 0.36494 113 3PX -0.00014 0.06084 -0.28223 -0.00122 0.37974 114 3PY 0.20595 0.00024 0.00004 -0.06795 -0.00024 115 3PZ -0.00007 -0.11092 -0.10852 -0.00260 0.89920 116 4XX -0.00016 0.25386 -0.15200 0.00043 -0.17954 117 4YY 0.00019 -0.26750 0.14211 0.00028 -0.08471 118 4ZZ -0.00003 0.01540 -0.00101 -0.00079 0.29423 119 4XY 0.06658 0.00009 0.00008 -0.18833 -0.00052 120 4XZ 0.00016 -0.10384 0.10406 0.00089 -0.29806 121 4YZ -0.03551 -0.00007 0.00001 0.06412 0.00015 122 16 C 1S 0.00194 0.00905 -0.00040 -0.01890 -0.00041 123 2S 0.06799 -0.02306 0.08910 -0.27979 0.05660 124 2PX 0.02202 -0.09235 0.06307 -0.10912 0.04367 125 2PY 0.21508 0.01411 -0.01757 0.00007 0.14011 126 2PZ 0.00023 0.11518 -0.06967 -0.02117 0.00737 127 3S 0.34028 0.08678 -0.25569 0.78327 0.00541 128 3PX 0.11909 0.01324 0.01089 0.28543 -0.02354 129 3PY 0.57930 -0.02974 -0.00632 -0.25580 -0.18709 130 3PZ 0.38881 0.08208 -0.28912 0.08682 0.06563 131 4XX 0.01518 0.02775 -0.10355 0.00985 0.03505 132 4YY 0.05900 0.03372 0.07663 0.02865 -0.23769 133 4ZZ -0.08203 -0.03775 -0.01129 0.00470 0.24222 134 4XY 0.24163 0.14049 -0.06218 -0.11394 0.13554 135 4XZ 0.11523 0.08113 -0.17375 0.03562 -0.04635 136 4YZ -0.10689 -0.32066 0.29397 -0.03413 -0.11978 137 17 C 1S -0.00195 0.00905 -0.00043 0.01891 -0.00031 138 2S -0.06773 -0.02321 0.08843 0.27972 0.05813 139 2PX -0.02186 -0.09244 0.06288 0.10893 0.04428 140 2PY 0.21518 -0.01362 0.01758 0.00089 -0.14007 141 2PZ -0.00037 0.11520 -0.06970 0.02106 0.00747 142 3S -0.34080 0.08564 -0.25361 -0.78374 0.00106 143 3PX -0.11918 0.01333 0.01134 -0.28532 -0.02525 144 3PY 0.57914 0.03122 0.00647 -0.25681 0.18579 145 3PZ -0.38900 0.08082 -0.28903 -0.08757 0.06518 146 4XX -0.01539 0.02771 -0.10349 -0.01023 0.03500 147 4YY -0.05890 0.03353 0.07671 -0.02719 -0.23789 148 4ZZ 0.08204 -0.03748 -0.01135 -0.00606 0.24223 149 4XY 0.24190 -0.13993 0.06242 -0.11309 -0.13612 150 4XZ -0.11528 0.08088 -0.17370 -0.03551 -0.04657 151 4YZ -0.10753 0.32043 -0.29388 -0.03516 0.11950 152 18 H 1S 0.00008 -0.00857 0.10199 0.00156 -0.54677 153 2S -0.00004 0.08911 0.07107 0.00075 -0.25225 154 19 H 1S 0.30610 0.28911 -0.29171 -0.17559 0.05267 155 2S 0.18582 -0.11134 0.03191 -0.08566 -0.04376 156 20 H 1S -0.30661 0.28835 -0.29201 0.17494 0.05358 157 2S -0.18553 -0.11191 0.03169 0.08597 -0.04330 158 21 H 1S -0.00006 -0.06179 0.01106 -0.00109 0.37898 159 2S -0.00008 0.03684 -0.07686 -0.00062 0.20252 160 22 O 1S -0.01319 0.00775 -0.01629 0.01389 0.01133 161 2S 0.01160 0.00659 -0.19182 -0.01402 -0.00658 162 2PX 0.03049 -0.01865 -0.01154 0.07734 -0.05600 163 2PY 0.18863 -0.00367 -0.01982 -0.12003 -0.02915 164 2PZ 0.06685 0.03452 -0.05037 -0.06806 0.19136 165 3S 0.17815 -0.12040 0.70908 -0.23167 -0.20649 166 3PX -0.12941 -0.18165 0.17135 -0.19948 -0.04836 167 3PY -0.25001 0.00772 0.20190 0.15555 -0.02076 168 3PZ -0.13382 0.05654 0.06250 0.13317 -0.42152 169 4XX 0.14420 -0.04565 -0.00557 -0.04886 0.08431 170 4YY -0.43050 0.00284 -0.05041 0.20205 -0.01595 171 4ZZ 0.21869 0.07903 -0.07599 -0.09313 -0.04071 172 4XY -0.32685 0.04746 0.00943 0.02981 -0.05382 173 4XZ -0.18696 0.00849 0.01108 0.04225 0.07514 174 4YZ 0.00787 -0.00901 0.06367 0.00212 -0.37978 175 23 O 1S 0.01317 0.00777 -0.01627 -0.01397 0.01126 176 2S -0.01160 0.00647 -0.19173 0.01391 -0.00646 177 2PX -0.03046 -0.01869 -0.01146 -0.07703 -0.05644 178 2PY 0.18859 0.00411 0.01995 -0.12021 0.02848 179 2PZ -0.06698 0.03437 -0.05044 0.06688 0.19172 180 3S -0.17778 -0.12039 0.70851 0.23354 -0.20535 181 3PX 0.12983 -0.18131 0.17104 0.19996 -0.04724 182 3PY -0.24999 -0.00838 -0.20204 0.15525 0.02165 183 3PZ 0.13387 0.05679 0.06265 -0.13068 -0.42220 184 4XX -0.14417 -0.04601 -0.00562 0.04839 0.08457 185 4YY 0.43049 0.00382 -0.05009 -0.20199 -0.01708 186 4ZZ -0.21878 0.07852 -0.07614 0.09327 -0.04016 187 4XY -0.32683 -0.04823 -0.00952 0.02949 0.05389 188 4XZ 0.18694 0.00895 0.01113 -0.04258 0.07495 189 4YZ 0.00779 0.00900 -0.06363 -0.00013 0.37979 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01318 2.01546 2.02323 2.05927 1 1 C 1S -0.00521 -0.00914 -0.01021 0.01046 0.00452 2 2S -0.16808 -0.05611 -0.45331 0.05704 0.13649 3 2PX -0.02964 0.00722 -0.03153 0.05744 0.02364 4 2PY 0.01964 -0.04970 -0.08766 0.13749 0.01506 5 2PZ 0.06790 0.00324 0.12952 -0.01365 -0.02530 6 3S 0.57498 0.51285 1.61084 -0.49818 0.02074 7 3PX 0.16715 -0.06229 0.23836 -0.05953 -0.04215 8 3PY 0.11730 -0.02293 0.72167 -0.12728 -0.02156 9 3PZ -0.43399 -0.10673 -0.72386 0.11082 0.06474 10 4XX 0.01750 -0.04529 -0.01148 0.14841 0.13749 11 4YY -0.03043 0.03424 -0.09940 -0.15872 -0.07027 12 4ZZ -0.00106 0.00276 0.12507 0.04461 -0.03683 13 4XY -0.07738 0.07156 -0.07084 -0.17774 0.00417 14 4XZ -0.00843 -0.01116 -0.03012 0.10597 -0.00940 15 4YZ 0.00842 -0.22125 -0.09744 0.31535 -0.15623 16 2 C 1S 0.00521 -0.00914 0.01019 0.01047 0.00452 17 2S 0.16804 -0.05594 0.45309 0.05763 0.13660 18 2PX 0.02964 0.00724 0.03144 0.05747 0.02364 19 2PY 0.01967 0.04963 -0.08745 -0.13760 -0.01507 20 2PZ -0.06788 0.00320 -0.12946 -0.01380 -0.02535 21 3S -0.57497 0.51217 -1.61008 -0.50030 0.02037 22 3PX -0.16715 -0.06238 -0.23823 -0.05988 -0.04218 23 3PY 0.11728 0.02324 0.72151 0.12836 0.02159 24 3PZ 0.43408 -0.10651 0.72374 0.11181 0.06489 25 4XX -0.01748 -0.04528 0.01124 0.14842 0.13749 26 4YY 0.03051 0.03427 0.09970 -0.15860 -0.07026 27 4ZZ 0.00096 0.00270 -0.12518 0.04445 -0.03684 28 4XY -0.07740 -0.07154 -0.07106 0.17762 -0.00417 29 4XZ 0.00841 -0.01107 0.02989 0.10594 -0.00934 30 4YZ 0.00850 0.22120 -0.09705 -0.31550 0.15624 31 3 C 1S -0.00060 0.01474 0.00634 0.00009 0.00459 32 2S -0.18430 0.45919 -0.19298 -0.51424 0.22265 33 2PX -0.04826 -0.06372 -0.13146 0.00097 -0.08239 34 2PY 0.06253 -0.08376 0.04435 0.17151 -0.04163 35 2PZ 0.07037 0.05243 0.12475 -0.05498 0.09133 36 3S 0.44578 -1.02074 0.65455 0.77400 -0.39407 37 3PX 0.18200 0.21323 0.51794 0.00101 0.05738 38 3PY -0.10508 0.38961 -0.61735 -0.63627 0.20520 39 3PZ 0.04629 0.00659 -0.13110 0.17954 -0.02600 40 4XX 0.04966 0.01183 0.16387 0.04154 -0.02355 41 4YY 0.07473 0.08634 -0.13776 -0.07805 0.10051 42 4ZZ -0.09548 -0.10931 -0.00852 0.04593 -0.08266 43 4XY -0.17713 -0.05888 -0.26647 0.04072 0.03981 44 4XZ -0.08100 -0.05893 -0.16273 -0.13531 -0.05214 45 4YZ 0.01990 0.03178 0.12960 -0.06065 0.09209 46 4 C 1S 0.00059 0.01473 -0.00634 0.00007 0.00460 47 2S 0.18426 0.45920 0.19347 -0.51414 0.22276 48 2PX 0.04825 -0.06373 0.13149 0.00118 -0.08241 49 2PY 0.06257 0.08373 0.04457 -0.17143 0.04161 50 2PZ -0.07030 0.05241 -0.12466 -0.05515 0.09131 51 3S -0.44552 -1.02094 -0.65520 0.77363 -0.39454 52 3PX -0.18198 0.21316 -0.51797 0.00023 0.05739 53 3PY -0.10501 -0.38995 -0.61800 0.63546 -0.20533 54 3PZ -0.04646 0.00660 0.13067 0.17966 -0.02598 55 4XX -0.04961 0.01173 -0.16394 0.04139 -0.02362 56 4YY -0.07478 0.08651 0.13780 -0.07791 0.10056 57 4ZZ 0.09551 -0.10938 0.00856 0.04593 -0.08266 58 4XY -0.17714 0.05888 -0.26649 -0.04110 -0.03980 59 4XZ 0.08100 -0.05894 0.16288 -0.13502 -0.05220 60 4YZ 0.01984 -0.03170 0.12950 0.06077 -0.09202 61 5 H 1S 0.04980 -0.17237 -0.03587 0.27107 -0.08785 62 2S 0.11066 -0.01383 0.22755 -0.09413 0.00321 63 6 H 1S -0.04984 -0.17230 0.03551 0.27106 -0.08782 64 2S -0.11067 -0.01392 -0.22745 -0.09447 0.00319 65 7 H 1S -0.10072 -0.03028 0.15737 0.11904 -0.04983 66 2S 0.03328 -0.01659 0.14279 0.11910 -0.03537 67 8 H 1S 0.10076 -0.03046 -0.15745 0.11882 -0.04983 68 2S -0.03328 -0.01664 -0.14296 0.11884 -0.03535 69 9 C 1S -0.00109 0.00139 0.01904 0.01319 -0.00751 70 2S -0.28250 -0.11369 -0.29325 -0.03681 -0.18242 71 2PX 0.10855 -0.05591 0.18730 0.06104 0.01915 72 2PY 0.01492 0.06369 -0.02670 -0.03844 0.05955 73 2PZ -0.04213 -0.01763 -0.10359 -0.02977 -0.00699 74 3S 0.41154 0.30571 -0.33025 -0.27562 0.28713 75 3PX -0.47177 -0.10118 -0.56356 0.00233 -0.15058 76 3PY -0.23163 -0.07735 0.01825 0.06364 -0.08667 77 3PZ -0.19390 0.08556 -0.35631 -0.03669 0.13931 78 4XX 0.00101 -0.11611 -0.02654 0.07226 0.02104 79 4YY -0.04594 0.12613 -0.08932 0.02617 0.04522 80 4ZZ 0.07368 -0.01277 0.14674 -0.06928 -0.07486 81 4XY 0.10744 -0.04974 0.12035 -0.09318 -0.00903 82 4XZ -0.13502 -0.10794 -0.22180 -0.12229 -0.09124 83 4YZ 0.04302 -0.10046 0.22039 0.13413 0.02460 84 10 H 1S -0.07768 -0.02740 -0.01530 0.12868 0.04165 85 2S -0.10553 -0.02561 -0.16146 -0.00545 0.01920 86 11 H 1S 0.07552 0.12374 0.18219 0.04303 0.00663 87 2S 0.14408 -0.06784 0.17560 0.03251 0.00148 88 12 C 1S 0.00110 0.00138 -0.01905 0.01317 -0.00752 89 2S 0.28249 -0.11368 0.29342 -0.03635 -0.18248 90 2PX -0.10854 -0.05593 -0.18738 0.06079 0.01914 91 2PY 0.01490 -0.06371 -0.02672 0.03839 -0.05953 92 2PZ 0.04211 -0.01761 0.10362 -0.02962 -0.00698 93 3S -0.41171 0.30605 0.33032 -0.27550 0.28751 94 3PX 0.47180 -0.10123 0.56360 0.00307 -0.15054 95 3PY -0.23150 0.07758 0.01839 -0.06361 0.08671 96 3PZ 0.19391 0.08564 0.35627 -0.03637 0.13945 97 4XX -0.00110 -0.11609 0.02629 0.07228 0.02108 98 4YY 0.04602 0.12619 0.08933 0.02628 0.04525 99 4ZZ -0.07367 -0.01287 -0.14655 -0.06944 -0.07492 100 4XY 0.10749 0.04971 0.12028 0.09329 0.00910 101 4XZ 0.13508 -0.10799 0.22206 -0.12194 -0.09123 102 4YZ 0.04299 0.10051 0.22052 -0.13386 -0.02458 103 13 H 1S -0.07550 0.12374 -0.18223 0.04282 0.00660 104 2S -0.14406 -0.06784 -0.17561 0.03233 0.00140 105 14 H 1S 0.07769 -0.02741 0.01509 0.12868 0.04167 106 2S 0.10553 -0.02550 0.16147 -0.00526 0.01921 107 15 C 1S 0.00001 -0.03841 0.00002 -0.03341 -0.02132 108 2S 0.00003 -0.27260 0.00012 -0.17253 0.06538 109 2PX -0.00001 0.05844 -0.00003 0.05636 0.11810 110 2PY -0.28699 -0.00002 0.18106 0.00010 0.00001 111 2PZ -0.00002 0.04164 0.00000 0.00963 -0.13651 112 3S -0.00018 1.26432 -0.00072 1.06728 0.80261 113 3PX -0.00006 0.21512 -0.00016 0.16388 -0.28765 114 3PY 0.17169 0.00004 -0.08601 -0.00007 0.00005 115 3PZ 0.00001 -0.43196 -0.00022 0.27375 -0.56977 116 4XX -0.00001 0.11774 0.00006 -0.10925 0.06177 117 4YY 0.00006 -0.22016 0.00012 -0.20068 0.03691 118 4ZZ -0.00005 0.10143 -0.00021 0.36455 -0.07719 119 4XY 0.59537 0.00003 -0.32215 -0.00016 -0.00005 120 4XZ 0.00005 -0.01930 -0.00004 0.07386 0.43838 121 4YZ -0.23779 -0.00004 0.14657 0.00008 -0.00001 122 16 C 1S 0.00013 -0.00263 -0.00344 0.00581 0.00037 123 2S -0.11745 0.10915 0.20793 0.31630 0.13552 124 2PX 0.05792 -0.21835 -0.00452 -0.01609 0.01607 125 2PY -0.07312 -0.00688 0.01014 0.11363 0.21797 126 2PZ -0.01380 0.05418 0.08237 0.00522 -0.01437 127 3S -0.27047 0.47941 -0.85976 -0.16379 0.05285 128 3PX 0.32171 0.42501 0.55307 0.05421 -0.10786 129 3PY -0.12665 -0.40028 -0.39909 -0.35930 -0.23025 130 3PZ -0.56361 -0.14192 -0.93290 -0.26935 0.14241 131 4XX 0.09355 -0.12250 -0.06508 -0.10456 0.35832 132 4YY -0.08762 0.03062 0.03735 -0.12135 -0.43303 133 4ZZ -0.06315 0.13782 -0.03967 0.21597 0.13669 134 4XY -0.06776 -0.09582 -0.02839 -0.01442 0.02732 135 4XZ -0.14716 0.36604 -0.15818 -0.07674 -0.04079 136 4YZ 0.03976 0.18798 -0.08416 0.15023 -0.06894 137 17 C 1S -0.00013 -0.00263 0.00344 0.00580 0.00038 138 2S 0.11751 0.10917 -0.20822 0.31572 0.13574 139 2PX -0.05786 -0.21834 0.00455 -0.01614 0.01609 140 2PY -0.07311 0.00687 0.01029 -0.11363 -0.21796 141 2PZ 0.01376 0.05418 -0.08238 0.00507 -0.01437 142 3S 0.27026 0.47932 0.85977 -0.16143 0.05197 143 3PX -0.32182 0.42497 -0.55317 0.05336 -0.10781 144 3PY -0.12678 0.40031 -0.39962 0.35856 0.23050 145 3PZ 0.56361 -0.14195 0.93311 -0.26775 0.14218 146 4XX -0.09354 -0.12252 0.06520 -0.10445 0.35828 147 4YY 0.08764 0.03067 -0.03714 -0.12136 -0.43304 148 4ZZ 0.06311 0.13778 0.03934 0.21599 0.13672 149 4XY -0.06776 0.09578 -0.02840 0.01447 -0.02734 150 4XZ 0.14710 0.36600 0.15820 -0.07649 -0.04081 151 4YZ 0.03974 -0.18796 -0.08403 -0.15033 0.06883 152 18 H 1S 0.00004 -0.14020 0.00029 -0.42756 0.21733 153 2S 0.00001 0.04214 0.00011 -0.14277 0.01802 154 19 H 1S -0.15497 -0.25952 -0.15193 -0.24656 0.08953 155 2S -0.16012 -0.21217 -0.30030 -0.08174 -0.01836 156 20 H 1S 0.15496 -0.25956 0.15218 -0.24639 0.08952 157 2S 0.16021 -0.21211 0.30042 -0.08132 -0.01839 158 21 H 1S 0.00002 -0.22437 0.00006 -0.12368 -0.51857 159 2S 0.00000 -0.19379 -0.00002 0.00273 -0.20149 160 22 O 1S -0.02358 -0.00459 -0.00010 -0.00236 0.02093 161 2S 0.04068 0.49002 -0.33204 0.22965 0.15455 162 2PX -0.22159 0.13707 0.07828 -0.06065 -0.18402 163 2PY 0.16821 0.09234 -0.17436 0.04741 0.01816 164 2PZ 0.10048 -0.13858 0.00937 0.03947 0.00366 165 3S 0.44251 -0.92173 0.90144 -0.41898 -0.64838 166 3PX 0.39434 -0.09965 0.04959 0.16851 0.32932 167 3PY -0.06748 -0.19186 0.30006 -0.08266 -0.22356 168 3PZ -0.17559 0.18692 -0.09259 -0.13878 0.14593 169 4XX -0.02040 0.00884 -0.06580 0.02136 -0.03528 170 4YY -0.08984 0.17727 0.00831 0.08609 0.05413 171 4ZZ 0.07286 -0.00082 -0.09461 -0.03891 0.08669 172 4XY 0.25573 0.04646 -0.05299 0.07991 0.16887 173 4XZ 0.08361 0.17480 -0.03998 0.09882 -0.10859 174 4YZ -0.06866 -0.01627 0.04349 -0.16708 0.14123 175 23 O 1S 0.02357 -0.00459 0.00009 -0.00235 0.02093 176 2S -0.04080 0.48994 0.33170 0.23019 0.15447 177 2PX 0.22158 0.13705 -0.07822 -0.06070 -0.18404 178 2PY 0.16824 -0.09229 -0.17430 -0.04760 -0.01815 179 2PZ -0.10047 -0.13861 -0.00946 0.03943 0.00365 180 3S -0.44221 -0.92163 -0.90071 -0.42065 -0.64807 181 3PX -0.39430 -0.09960 -0.04973 0.16824 0.32946 182 3PY -0.06758 0.19180 0.29988 0.08309 0.22349 183 3PZ 0.17561 0.18697 0.09286 -0.13857 0.14594 184 4XX 0.02042 0.00886 0.06579 0.02148 -0.03531 185 4YY 0.08981 0.17726 -0.00844 0.08613 0.05414 186 4ZZ -0.07291 -0.00085 0.09462 -0.03881 0.08667 187 4XY 0.25574 -0.04646 -0.05293 -0.07997 -0.16888 188 4XZ -0.08358 0.17479 0.03986 0.09884 -0.10856 189 4YZ -0.06867 0.01628 0.04323 0.16718 -0.14126 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18121 2.18370 1 1 C 1S 0.02663 0.00196 0.00623 0.01261 -0.00523 2 2S 0.33958 0.27233 0.33462 0.21444 -0.22715 3 2PX 0.00511 0.02688 0.01678 0.00060 0.01295 4 2PY 0.08335 0.04650 0.14017 0.00336 -0.03804 5 2PZ -0.04522 -0.14359 -0.03899 -0.06373 0.04006 6 3S -0.86952 -0.87649 -0.15096 -0.61083 -0.04129 7 3PX -0.17065 -0.03726 0.03069 -0.03768 0.03207 8 3PY -0.02459 -0.07571 -0.18900 -0.36636 0.16340 9 3PZ 0.54212 0.35465 0.12225 0.18089 -0.16629 10 4XX 0.23700 0.08419 0.23578 0.01528 -0.00668 11 4YY -0.02873 0.10273 -0.29343 0.02164 0.03589 12 4ZZ -0.17618 -0.13762 0.10165 -0.02594 -0.01715 13 4XY -0.00482 -0.06090 -0.03388 -0.08882 -0.07666 14 4XZ 0.20489 0.23156 -0.11743 0.01919 0.08772 15 4YZ -0.11662 -0.04109 -0.09899 -0.01430 0.15297 16 2 C 1S 0.02663 -0.00196 0.00623 -0.01260 -0.00524 17 2S 0.33964 -0.27210 0.33485 -0.21413 -0.22739 18 2PX 0.00511 -0.02688 0.01680 -0.00061 0.01295 19 2PY -0.08341 0.04642 -0.14019 0.00330 0.03805 20 2PZ -0.04521 0.14356 -0.03916 0.06367 0.04018 21 3S -0.86990 0.87674 -0.15101 0.61086 -0.04141 22 3PX -0.17065 0.03726 0.03074 0.03759 0.03189 23 3PY 0.02492 -0.07560 0.18896 -0.36614 -0.16370 24 3PZ 0.54212 -0.35475 0.12236 -0.18068 -0.16612 25 4XX 0.23701 -0.08412 0.23589 -0.01531 -0.00677 26 4YY -0.02874 -0.10296 -0.29333 -0.02170 0.03585 27 4ZZ -0.17621 0.13781 0.10151 0.02601 -0.01706 28 4XY 0.00480 -0.06098 0.03392 -0.08893 0.07655 29 4XZ 0.20494 -0.23160 -0.11731 -0.01925 0.08775 30 4YZ 0.11652 -0.04091 0.09904 -0.01412 -0.15296 31 3 C 1S -0.01121 0.02606 0.00400 -0.00983 -0.00959 32 2S -0.18336 0.37244 -0.02300 -0.02660 -0.20631 33 2PX -0.08799 -0.08546 -0.05788 0.05886 0.05233 34 2PY -0.02343 0.05575 0.03379 -0.01834 0.04108 35 2PZ 0.17742 -0.06328 0.09843 -0.07603 -0.08097 36 3S 0.92184 -1.45885 -0.02948 0.20741 0.36809 37 3PX 0.21545 0.33219 -0.21376 -0.09875 -0.12274 38 3PY -0.52859 0.37148 0.22159 -0.00002 -0.18684 39 3PZ 0.11628 0.31021 -0.10742 0.15525 0.08816 40 4XX 0.35915 -0.22529 -0.07082 -0.01203 -0.09761 41 4YY -0.18783 0.14129 0.13509 0.02316 0.01665 42 4ZZ -0.09853 0.00957 -0.08621 -0.01819 0.09495 43 4XY -0.17907 -0.11068 0.08075 0.05714 0.13040 44 4XZ -0.04885 -0.24315 -0.06863 -0.04762 0.00456 45 4YZ -0.06569 -0.28367 0.07459 -0.05185 0.06139 46 4 C 1S -0.01122 -0.02604 0.00401 0.00985 -0.00956 47 2S -0.18357 -0.37207 -0.02297 0.02692 -0.20591 48 2PX -0.08799 0.08539 -0.05793 -0.05892 0.05225 49 2PY 0.02337 0.05577 -0.03388 -0.01830 -0.04103 50 2PZ 0.17745 0.06336 0.09837 0.07611 -0.08090 51 3S 0.92235 1.45786 -0.02998 -0.20806 0.36667 52 3PX 0.21529 -0.33219 -0.21361 0.09895 -0.12263 53 3PY 0.52840 0.37085 -0.22138 -0.00022 0.18617 54 3PZ 0.11618 -0.31020 -0.10703 -0.15523 0.08785 55 4XX 0.35904 0.22513 -0.07092 0.01213 -0.09767 56 4YY -0.18759 -0.14110 0.13505 -0.02317 0.01668 57 4ZZ -0.09860 -0.00964 -0.08615 0.01808 0.09495 58 4XY 0.17905 -0.11064 -0.08070 0.05732 -0.13034 59 4XZ -0.04878 0.24317 -0.06881 0.04766 0.00458 60 4YZ 0.06563 -0.28373 -0.07430 -0.05178 -0.06152 61 5 H 1S 0.05689 0.15337 -0.10694 0.02118 0.17813 62 2S -0.12338 -0.05407 -0.00379 -0.06340 0.03096 63 6 H 1S 0.05696 -0.15356 -0.10686 -0.02141 0.17807 64 2S -0.12345 0.05413 -0.00379 0.06335 0.03095 65 7 H 1S 0.11468 -0.05371 -0.14771 -0.02686 0.01518 66 2S 0.15983 0.08819 -0.08754 -0.03785 0.01534 67 8 H 1S 0.11442 0.05354 -0.14761 0.02687 0.01517 68 2S 0.15978 -0.08832 -0.08739 0.03786 0.01525 69 9 C 1S 0.02150 -0.01305 -0.00922 0.01408 0.00382 70 2S -0.34258 -0.04304 -0.06420 0.29339 0.12633 71 2PX 0.08347 -0.04465 -0.00267 -0.05940 -0.01205 72 2PY 0.08854 -0.04305 0.01193 -0.01020 -0.03252 73 2PZ -0.11464 0.02513 0.03433 0.01129 0.00197 74 3S -0.23135 0.72839 0.22031 -0.72355 -0.16361 75 3PX -0.28105 -0.20108 0.15619 0.30216 0.01944 76 3PY -0.19502 -0.09844 -0.03554 0.25796 0.09041 77 3PZ -0.14612 0.12930 0.42355 -0.00477 -0.19047 78 4XX -0.08169 0.03371 0.28307 -0.01344 -0.23826 79 4YY 0.25270 0.07660 -0.02923 0.03495 -0.02208 80 4ZZ -0.09746 -0.12700 -0.28098 -0.05425 0.25411 81 4XY -0.27469 -0.19856 0.16401 -0.08698 -0.06618 82 4XZ -0.16644 -0.11209 -0.19495 0.05859 0.09810 83 4YZ -0.15364 -0.08844 0.29408 -0.08344 -0.05550 84 10 H 1S -0.03992 0.01032 0.38506 0.04824 -0.18760 85 2S -0.01018 -0.01248 0.04935 0.05445 -0.01483 86 11 H 1S 0.31300 0.06331 -0.25210 0.03091 0.12831 87 2S 0.07922 -0.08000 -0.08661 -0.07611 0.01738 88 12 C 1S 0.02149 0.01303 -0.00924 -0.01409 0.00379 89 2S -0.34260 0.04295 -0.06425 -0.29358 0.12588 90 2PX 0.08347 0.04461 -0.00268 0.05941 -0.01200 91 2PY -0.08858 -0.04310 -0.01186 -0.01025 0.03249 92 2PZ -0.11462 -0.02507 0.03432 -0.01128 0.00199 93 3S -0.23117 -0.72781 0.22066 0.72389 -0.16198 94 3PX -0.28087 0.20106 0.15590 -0.30223 0.01901 95 3PY 0.19527 -0.09841 0.03554 0.25800 -0.08996 96 3PZ -0.14608 -0.12891 0.42381 0.00495 -0.19048 97 4XX -0.08173 -0.03355 0.28322 0.01375 -0.23833 98 4YY 0.25279 -0.07670 -0.02924 -0.03494 -0.02210 99 4ZZ -0.09751 0.12690 -0.28115 0.05394 0.25426 100 4XY 0.27456 -0.19862 -0.16370 -0.08706 0.06596 101 4XZ -0.16655 0.11191 -0.19485 -0.05872 0.09797 102 4YZ 0.15366 -0.08853 -0.29403 -0.08350 0.05539 103 13 H 1S 0.31297 -0.06344 -0.25204 -0.03107 0.12821 104 2S 0.07919 0.07992 -0.08668 0.07608 0.01748 105 14 H 1S -0.03990 -0.01015 0.38508 -0.04803 -0.18772 106 2S -0.01011 0.01250 0.04942 -0.05447 -0.01497 107 15 C 1S 0.01866 0.00000 0.00406 0.00002 -0.03080 108 2S 0.03157 -0.00009 -0.22079 0.00029 -0.43023 109 2PX -0.05180 -0.00001 -0.08212 0.00001 0.00020 110 2PY 0.00001 0.03415 0.00001 0.05470 0.00003 111 2PZ 0.01728 0.00000 0.03871 0.00000 0.00803 112 3S -0.51432 0.00016 0.03355 -0.00064 1.07746 113 3PX 0.07718 0.00015 0.42129 -0.00045 0.65765 114 3PY -0.00003 -0.09439 0.00001 0.02363 0.00006 115 3PZ 0.25698 -0.00015 0.06381 0.00029 -0.43050 116 4XX -0.00234 0.00010 0.11644 -0.00027 0.36764 117 4YY 0.11654 0.00004 0.18317 -0.00015 0.27655 118 4ZZ -0.11507 -0.00015 -0.30167 0.00041 -0.64639 119 4XY -0.00002 0.02017 -0.00002 -0.21545 -0.00013 120 4XZ -0.14213 -0.00005 -0.25578 0.00014 -0.20931 121 4YZ 0.00002 0.23802 -0.00001 -0.44907 -0.00029 122 16 C 1S 0.00577 0.02894 0.00777 -0.02875 0.02942 123 2S 0.00916 0.76559 -0.02338 -0.46156 0.64024 124 2PX 0.09155 0.11836 -0.03413 0.15839 -0.04713 125 2PY -0.00974 -0.02286 -0.03315 0.03102 0.21273 126 2PZ -0.02815 0.09465 -0.00277 -0.19479 0.08589 127 3S -0.24949 -2.89483 -0.16380 1.89667 -0.66644 128 3PX -0.25294 0.01992 0.13978 -0.99630 0.25629 129 3PY 0.14637 -0.70092 0.10241 1.06140 -0.44619 130 3PZ 0.13786 -1.03940 -0.05154 1.16697 -0.54384 131 4XX 0.00953 -0.16349 0.00841 0.06210 0.16238 132 4YY 0.01771 -0.00204 0.04621 -0.00317 -0.24321 133 4ZZ -0.03182 0.03694 -0.02889 -0.09727 0.08458 134 4XY 0.06300 0.14643 0.05350 -0.18452 0.08393 135 4XZ -0.01773 -0.17483 0.13928 -0.41998 0.14855 136 4YZ -0.10728 0.08397 0.01969 -0.15731 0.10877 137 17 C 1S 0.00576 -0.02894 0.00779 0.02870 0.02947 138 2S 0.00903 -0.76567 -0.02296 0.46067 0.64100 139 2PX 0.09151 -0.11845 -0.03407 -0.15836 -0.04732 140 2PY 0.00975 -0.02288 0.03317 0.03129 -0.21268 141 2PZ -0.02816 -0.09462 -0.00270 0.19468 0.08614 142 3S -0.24922 2.89511 -0.16520 -1.89561 -0.66975 143 3PX -0.25277 -0.01970 0.13981 0.99599 0.25757 144 3PY -0.14627 -0.70096 -0.10212 1.06098 0.44794 145 3PZ 0.13795 1.03946 -0.05203 -1.16619 -0.54574 146 4XX 0.00956 0.16366 0.00831 -0.06231 0.16229 147 4YY 0.01768 0.00193 0.04621 0.00353 -0.24320 148 4ZZ -0.03181 -0.03695 -0.02884 0.09712 0.08467 149 4XY -0.06297 0.14641 -0.05359 -0.18445 -0.08424 150 4XZ -0.01770 0.17510 0.13930 0.41979 0.14897 151 4YZ 0.10730 0.08405 -0.01975 -0.15724 -0.10903 152 18 H 1S 0.04583 0.00012 0.11326 -0.00024 0.31255 153 2S -0.04621 0.00001 -0.02943 0.00001 -0.02105 154 19 H 1S 0.16216 -0.01983 0.03470 0.15629 -0.06287 155 2S 0.11911 -0.14087 0.01708 0.49092 -0.22371 156 20 H 1S 0.16211 0.01995 0.03471 -0.15630 -0.06314 157 2S 0.11910 0.14080 0.01700 -0.49064 -0.22443 158 21 H 1S 0.22776 0.00001 0.24610 -0.00005 0.05383 159 2S 0.11559 -0.00001 0.09598 0.00003 -0.06361 160 22 O 1S 0.00551 -0.00816 0.00315 0.02036 0.01571 161 2S -0.23118 -0.33223 -0.12525 -0.13929 -0.13020 162 2PX -0.02414 -0.08176 0.09787 -0.11842 0.04688 163 2PY -0.04988 -0.03859 -0.07319 -0.09834 -0.11781 164 2PZ 0.01674 -0.01081 -0.01535 0.13595 -0.04549 165 3S 0.32593 1.10236 0.16901 -0.60009 0.03546 166 3PX -0.00409 0.45923 -0.08007 -0.11468 0.23703 167 3PY 0.07796 0.17816 0.05965 -0.03152 0.03133 168 3PZ -0.03382 -0.04641 -0.07423 -0.14761 -0.00012 169 4XX 0.09916 -0.04732 0.09353 0.18049 0.18972 170 4YY -0.07665 -0.12081 -0.02462 -0.04091 -0.01806 171 4ZZ -0.07084 0.02970 -0.08821 -0.13075 -0.15103 172 4XY -0.06348 0.01709 -0.07981 -0.13614 0.01733 173 4XZ 0.01971 0.05393 0.03822 -0.16302 0.15434 174 4YZ -0.03504 0.11037 -0.03177 -0.27245 -0.04344 175 23 O 1S 0.00551 0.00817 0.00314 -0.02038 0.01569 176 2S -0.23115 0.33228 -0.12534 0.13956 -0.13013 177 2PX -0.02415 0.08185 0.09785 0.11836 0.04700 178 2PY 0.04986 -0.03855 0.07317 -0.09851 0.11772 179 2PZ 0.01673 0.01075 -0.01537 -0.13591 -0.04565 180 3S 0.32585 -1.10272 0.16949 0.59988 0.03657 181 3PX -0.00412 -0.45934 -0.07985 0.11436 0.23734 182 3PY -0.07796 0.17823 -0.05967 -0.03145 -0.03145 183 3PZ -0.03381 0.04652 -0.07425 0.14763 0.00009 184 4XX 0.09914 0.04738 0.09349 -0.18072 0.18949 185 4YY -0.07662 0.12081 -0.02469 0.04103 -0.01803 186 4ZZ -0.07083 -0.02970 -0.08814 0.13086 -0.15088 187 4XY 0.06343 0.01714 0.07980 -0.13616 -0.01757 188 4XZ 0.01975 -0.05391 0.03830 0.16283 0.15454 189 4YZ 0.03504 0.11035 0.03173 -0.27251 0.04303 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27825 2.27963 2.31628 1 1 C 1S -0.00647 -0.00847 -0.00430 0.02783 0.00783 2 2S -0.14693 -0.39011 0.04856 0.38712 0.16084 3 2PX 0.02352 -0.01843 0.03610 0.07394 0.01288 4 2PY -0.03843 -0.09394 0.00225 -0.07264 -0.00564 5 2PZ -0.03577 0.09674 -0.04375 -0.05683 0.06064 6 3S 1.50109 0.42976 0.06682 -2.98710 -1.41610 7 3PX 0.45526 -0.09563 0.02130 -0.60634 0.09649 8 3PY 0.53518 0.04488 -0.06855 -1.03366 -0.66555 9 3PZ -0.43714 -0.26812 0.04520 1.62253 0.77816 10 4XX 0.25729 -0.27234 0.05578 0.15029 0.08152 11 4YY 0.02028 0.19184 -0.01877 -0.07058 -0.03663 12 4ZZ -0.20392 0.09435 -0.04945 -0.11179 -0.12958 13 4XY 0.19432 0.04926 -0.06233 0.39439 0.33592 14 4XZ -0.20475 0.14869 -0.11373 0.06606 -0.35839 15 4YZ 0.02499 0.02056 0.03415 0.03791 0.18232 16 2 C 1S 0.00647 -0.00848 -0.00411 -0.02785 -0.00788 17 2S 0.14726 -0.39016 0.05125 -0.38678 -0.16142 18 2PX -0.02352 -0.01845 0.03662 -0.07365 -0.01265 19 2PY -0.03853 0.09387 -0.00172 -0.07261 -0.00516 20 2PZ 0.03569 0.09673 -0.04412 0.05653 -0.06060 21 3S -1.50120 0.43070 0.04563 2.98734 1.41732 22 3PX -0.45522 -0.09556 0.01705 0.60651 -0.09595 23 3PY 0.53534 -0.04526 0.07582 -1.03319 -0.66582 24 3PZ 0.43731 -0.26870 0.05677 -1.62213 -0.77870 25 4XX -0.25714 -0.27252 0.05687 -0.14977 -0.08156 26 4YY -0.02049 0.19193 -0.01928 0.07052 0.03733 27 4ZZ 0.20400 0.09443 -0.05025 0.11122 0.12874 28 4XY 0.19427 -0.04902 0.05947 0.39495 0.33656 29 4XZ 0.20474 0.14884 -0.11333 -0.06706 0.35723 30 4YZ 0.02502 -0.02052 -0.03442 0.03767 0.18220 31 3 C 1S -0.00554 0.00535 0.00951 0.03403 0.00912 32 2S -0.41110 0.13914 -0.07627 0.39047 0.43276 33 2PX -0.01151 0.03073 -0.00409 -0.00373 -0.00154 34 2PY 0.10839 0.00047 0.03927 -0.01181 -0.07793 35 2PZ 0.01854 -0.06483 -0.00182 -0.10894 -0.08129 36 3S 1.17997 -0.46842 -0.07506 -2.70808 -1.25944 37 3PX 0.48245 0.32906 -0.09069 -0.41749 0.13390 38 3PY -0.98361 -0.22432 -0.02048 1.54159 0.74985 39 3PZ 0.20229 0.05047 -0.01217 -0.05315 0.20865 40 4XX 0.17404 0.21904 0.03739 -0.36088 -0.08123 41 4YY -0.23212 -0.31168 0.10477 0.07286 0.01474 42 4ZZ 0.10867 0.07260 -0.10247 0.20717 -0.01209 43 4XY -0.24424 -0.18420 0.12479 0.10301 -0.24177 44 4XZ 0.04085 0.04993 -0.06671 -0.00003 0.11190 45 4YZ -0.18048 -0.17603 0.04718 0.05680 0.06922 46 4 C 1S 0.00555 0.00534 0.00976 -0.03397 -0.00910 47 2S 0.41108 0.13898 -0.07340 -0.39111 -0.43268 48 2PX 0.01149 0.03072 -0.00412 0.00369 0.00152 49 2PY 0.10836 -0.00048 -0.03916 -0.01207 -0.07787 50 2PZ -0.01847 -0.06474 -0.00261 0.10895 0.08113 51 3S -1.18005 -0.46756 -0.09452 2.70783 1.25835 52 3PX -0.48259 0.32899 -0.09356 0.41669 -0.13454 53 3PY -0.98382 0.22471 0.00949 1.54172 0.74905 54 3PZ -0.20245 0.05045 -0.01254 0.05316 -0.20889 55 4XX -0.17420 0.21915 0.03487 0.36129 0.08240 56 4YY 0.23229 -0.31166 0.10524 -0.07203 -0.01465 57 4ZZ -0.10867 0.07249 -0.10100 -0.20809 0.01084 58 4XY -0.24424 0.18404 -0.12548 0.10193 -0.24284 59 4XZ -0.04077 0.04993 -0.06665 -0.00063 -0.11281 60 4YZ -0.18058 0.17610 -0.04759 0.05650 0.06954 61 5 H 1S -0.02376 -0.00361 -0.00460 -0.13781 -0.13552 62 2S 0.16841 0.03388 -0.04838 -0.46598 -0.18520 63 6 H 1S 0.02368 -0.00350 -0.00562 0.13779 0.13552 64 2S -0.16844 0.03404 -0.05167 0.46563 0.18533 65 7 H 1S 0.20462 0.25659 -0.03087 -0.10138 -0.07094 66 2S 0.22801 0.13061 0.01066 -0.32822 -0.13305 67 8 H 1S -0.20475 0.25656 -0.03154 0.10111 0.07097 68 2S -0.22809 0.13069 0.00833 0.32825 0.13271 69 9 C 1S 0.02873 0.01045 -0.00109 -0.03966 0.00487 70 2S 0.20231 0.03193 -0.03508 -0.26150 -0.17673 71 2PX 0.04025 0.03761 -0.00615 -0.06891 -0.02008 72 2PY -0.01778 -0.02675 0.00387 -0.02155 0.08011 73 2PZ -0.05581 0.02809 -0.00797 0.06285 0.00308 74 3S -1.56435 -0.13213 0.08717 2.23742 0.71288 75 3PX -0.03489 0.09375 -0.07152 -0.37554 -0.17364 76 3PY 0.42485 0.03976 0.02448 -0.42886 0.10865 77 3PZ -0.23622 -0.12564 0.00950 0.53004 -0.13398 78 4XX 0.11330 0.39897 -0.11292 -0.26755 0.01992 79 4YY -0.04736 0.01874 -0.00785 0.08574 -0.17178 80 4ZZ -0.08156 -0.38812 0.13290 0.18375 0.23218 81 4XY -0.19817 0.12554 -0.07694 0.24082 -0.15650 82 4XZ -0.18564 0.08541 -0.06136 -0.08965 0.19392 83 4YZ -0.20761 0.03070 -0.02901 0.28728 -0.10480 84 10 H 1S 0.06422 0.21026 -0.07467 -0.05484 -0.27880 85 2S 0.03952 -0.12937 -0.01714 -0.00637 -0.07745 86 11 H 1S 0.21137 -0.23755 0.09580 -0.07596 -0.00342 87 2S 0.02522 0.05143 0.00434 -0.05056 -0.07157 88 12 C 1S -0.02874 0.01045 -0.00137 0.03965 -0.00490 89 2S -0.20238 0.03206 -0.03688 0.26133 0.17711 90 2PX -0.04027 0.03762 -0.00666 0.06888 0.02004 91 2PY -0.01783 0.02678 -0.00371 -0.02151 0.08031 92 2PZ 0.05584 0.02811 -0.00753 -0.06293 -0.00304 93 3S 1.56458 -0.13261 0.10298 -2.23687 -0.71254 94 3PX 0.03482 0.09376 -0.07418 0.37508 0.17314 95 3PY 0.42490 -0.03962 -0.02150 -0.42902 0.10856 96 3PZ 0.23642 -0.12556 0.01328 -0.52995 0.13387 97 4XX -0.11334 0.39909 -0.11487 0.26659 -0.01942 98 4YY 0.04732 0.01878 -0.00721 -0.08582 0.17108 99 4ZZ 0.08163 -0.38831 0.13420 -0.18265 -0.23214 100 4XY -0.19819 -0.12556 0.07526 0.24148 -0.15646 101 4XZ 0.18555 0.08550 -0.06208 0.08923 -0.19392 102 4YZ -0.20779 -0.03076 0.02707 0.28766 -0.10442 103 13 H 1S -0.21142 -0.23757 0.09532 0.07676 0.00342 104 2S -0.02526 0.05157 0.00393 0.05062 0.07186 105 14 H 1S -0.06409 0.21043 -0.07510 0.05414 0.27846 106 2S -0.03950 -0.12929 -0.01713 0.00631 0.07742 107 15 C 1S 0.00001 -0.02077 0.00186 0.00001 0.00000 108 2S 0.00003 -0.16577 -0.25844 -0.00091 0.00003 109 2PX -0.00002 0.04639 -0.09842 -0.00036 -0.00001 110 2PY -0.01196 0.00000 -0.00001 0.00289 0.00332 111 2PZ 0.00000 0.00932 0.03889 0.00013 -0.00002 112 3S -0.00017 0.59085 0.04601 0.00011 -0.00008 113 3PX -0.00005 0.13823 0.11312 0.00042 0.00007 114 3PY 0.02062 0.00002 0.00009 -0.01963 -0.07510 115 3PZ 0.00012 -0.51398 -0.29836 -0.00096 0.00021 116 4XX -0.00007 0.09886 -0.16247 -0.00057 0.00009 117 4YY 0.00001 0.13444 0.16154 0.00058 -0.00004 118 4ZZ 0.00006 -0.25361 0.02331 0.00008 -0.00003 119 4XY -0.06881 -0.00002 0.00013 -0.02984 0.01252 120 4XZ -0.00002 -0.12338 -0.41545 -0.00144 0.00013 121 4YZ -0.30612 -0.00004 0.00065 -0.18069 0.26791 122 16 C 1S 0.01493 0.00355 0.01771 0.01607 0.00403 123 2S 0.27125 0.32002 0.13252 0.31356 -0.15408 124 2PX -0.02214 -0.03462 0.07151 -0.03309 0.05168 125 2PY -0.03740 0.14692 0.10719 -0.01039 -0.00859 126 2PZ 0.05496 0.06935 -0.01753 0.03498 -0.07483 127 3S -0.87015 -0.06866 -0.33209 -1.37973 0.27123 128 3PX 0.17256 0.29387 0.21219 0.07870 -0.39908 129 3PY -0.17974 -0.40678 -0.11423 -0.43372 0.34140 130 3PZ -0.28358 -0.23847 -0.05068 -0.47119 0.22018 131 4XX -0.07184 0.00538 -0.28088 -0.07958 0.09101 132 4YY -0.03113 -0.19689 -0.10317 -0.01311 -0.01270 133 4ZZ 0.09163 0.16729 0.42933 0.05329 -0.04920 134 4XY -0.17028 -0.08308 -0.13884 -0.15430 0.14726 135 4XZ 0.19331 0.05481 0.02411 -0.02638 -0.22282 136 4YZ -0.09583 0.03705 -0.00782 -0.13044 0.07112 137 17 C 1S -0.01493 0.00354 0.01783 -0.01594 -0.00403 138 2S -0.27152 0.31980 0.13483 -0.31264 0.15418 139 2PX 0.02215 -0.03460 0.07126 0.03361 -0.05159 140 2PY -0.03729 -0.14696 -0.10710 -0.01111 -0.00856 141 2PZ -0.05500 0.06930 -0.01729 -0.03514 0.07480 142 3S 0.87027 -0.06767 -0.34221 1.37730 -0.27148 143 3PX -0.17263 0.29382 0.21272 -0.07734 0.39881 144 3PY -0.18005 0.40655 0.11734 -0.43304 0.34128 145 3PZ 0.28378 -0.23811 -0.05411 0.47083 -0.22022 146 4XX 0.07174 0.00543 -0.28142 0.07762 -0.09091 147 4YY 0.03125 -0.19685 -0.10327 0.01245 0.01278 148 4ZZ -0.09163 0.16723 0.42969 -0.05036 0.04895 149 4XY -0.17025 0.08299 0.13994 -0.15337 0.14710 150 4XZ -0.19337 0.05485 0.02400 0.02652 0.22286 151 4YZ -0.09576 -0.03716 0.00870 -0.13038 0.07107 152 18 H 1S -0.00006 0.17704 -0.00045 -0.00002 0.00001 153 2S -0.00001 0.09344 0.15848 0.00053 -0.00009 154 19 H 1S 0.04530 -0.13394 -0.09977 0.01083 0.03298 155 2S -0.06043 -0.12923 0.02334 -0.07232 0.17653 156 20 H 1S -0.04524 -0.13395 -0.09968 -0.01150 -0.03290 157 2S 0.06053 -0.12917 0.02285 0.07254 -0.17651 158 21 H 1S 0.00004 -0.03541 0.21426 0.00076 -0.00003 159 2S 0.00003 -0.19373 -0.14036 -0.00045 0.00013 160 22 O 1S -0.01239 0.00446 -0.00621 -0.00405 0.01622 161 2S 0.03736 -0.00523 -0.18289 -0.11935 -0.13108 162 2PX 0.06423 0.03367 0.06781 -0.03155 -0.09278 163 2PY 0.05316 -0.03857 -0.05789 0.02363 -0.06828 164 2PZ -0.02209 -0.04165 -0.02268 -0.01176 0.02142 165 3S 0.28082 -0.04646 0.43562 0.47605 -0.11601 166 3PX 0.01122 0.09512 0.00052 0.18756 0.12803 167 3PY -0.01963 0.01267 0.15670 0.03150 0.01874 168 3PZ -0.11918 0.05789 -0.08958 -0.06475 0.08297 169 4XX 0.02297 -0.11789 -0.39514 0.04572 0.02106 170 4YY -0.06194 -0.00244 -0.03006 -0.08241 0.00982 171 4ZZ 0.02281 0.12573 0.36598 0.01495 -0.00345 172 4XY -0.08471 0.00363 -0.07798 -0.07111 0.08451 173 4XZ 0.15845 -0.00878 -0.30416 0.16219 -0.12817 174 4YZ -0.12163 0.04253 0.14736 -0.05220 0.12212 175 23 O 1S 0.01238 0.00446 -0.00624 0.00401 -0.01623 176 2S -0.03736 -0.00514 -0.18372 0.11807 0.13110 177 2PX -0.06422 0.03368 0.06759 0.03202 0.09278 178 2PY 0.05313 0.03857 0.05771 0.02404 -0.06827 179 2PZ 0.02213 -0.04164 -0.02277 0.01161 -0.02140 180 3S -0.28077 -0.04680 0.43905 -0.47302 0.11605 181 3PX -0.01132 0.09500 0.00188 -0.18756 -0.12801 182 3PY -0.01963 -0.01264 -0.15690 0.03038 0.01873 183 3PZ 0.11910 0.05795 -0.09005 0.06412 -0.08305 184 4XX -0.02307 -0.11792 -0.39481 -0.04841 -0.02079 185 4YY 0.06198 -0.00237 -0.03062 0.08221 -0.00987 186 4ZZ -0.02277 0.12571 0.36604 -0.01247 0.00317 187 4XY -0.08464 -0.00368 0.07851 -0.07055 0.08443 188 4XZ -0.15856 -0.00889 -0.30295 -0.16431 0.12829 189 4YZ -0.12164 -0.04260 -0.14707 -0.05318 0.12233 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01389 -0.00046 0.02120 0.02173 0.01322 2 2S -0.19123 -0.19487 0.13241 0.14287 0.00290 3 2PX 0.07005 -0.00135 0.01410 0.00983 -0.00459 4 2PY -0.14393 0.04808 -0.14066 -0.00513 -0.02417 5 2PZ 0.01721 0.09986 -0.10351 -0.01284 0.03383 6 3S 0.38414 0.42340 -0.31391 -0.75916 -0.57062 7 3PX 0.16637 -0.00426 -0.11290 -0.10205 -0.02947 8 3PY 0.08024 -0.10508 -0.32851 0.11480 0.19357 9 3PZ -0.14948 -0.45760 0.21089 0.39509 0.18530 10 4XX -0.03212 -0.06880 0.25872 0.15990 0.10660 11 4YY 0.23298 -0.08415 -0.17468 0.11141 0.09012 12 4ZZ -0.25330 0.11744 -0.06484 -0.27127 -0.18645 13 4XY -0.19125 0.00257 -0.39758 -0.04993 -0.07075 14 4XZ -0.35871 0.21529 -0.13250 0.15069 0.12158 15 4YZ 0.01980 0.24316 -0.27185 0.06908 0.05068 16 2 C 1S -0.01385 0.00046 -0.02121 0.02173 0.01321 17 2S -0.19056 0.19495 -0.13234 0.14289 0.00296 18 2PX 0.07012 0.00137 -0.01410 0.00981 -0.00459 19 2PY 0.14395 0.04807 -0.14074 0.00511 0.02414 20 2PZ 0.01746 -0.09988 0.10348 -0.01284 0.03382 21 3S 0.37778 -0.42328 0.31425 -0.75891 -0.57062 22 3PX 0.16627 0.00426 0.11289 -0.10186 -0.02942 23 3PY -0.07743 -0.10501 -0.32830 -0.11465 -0.19348 24 3PZ -0.14617 0.45760 -0.21100 0.39472 0.18523 25 4XX -0.03192 0.06878 -0.25879 0.15985 0.10656 26 4YY 0.23278 0.08409 0.17456 0.11144 0.09017 27 4ZZ -0.25365 -0.11738 0.06503 -0.27124 -0.18646 28 4XY 0.18996 0.00259 -0.39763 0.04980 0.07065 29 4XZ -0.35976 -0.21539 0.13242 0.15077 0.12157 30 4YZ -0.02047 0.24322 -0.27181 -0.06912 -0.05071 31 3 C 1S 0.00688 -0.00115 -0.04135 -0.04634 -0.04080 32 2S 0.03928 -0.08538 -0.23428 -0.11345 -0.13578 33 2PX -0.00232 -0.03656 0.17536 0.06182 0.05384 34 2PY -0.02353 -0.01554 0.00077 -0.06379 -0.04924 35 2PZ -0.04298 0.06770 -0.20423 -0.03160 -0.03705 36 3S -0.34314 0.97674 1.35242 1.44941 1.20306 37 3PX -0.18401 0.13995 0.40485 0.23119 0.07865 38 3PY 0.20073 -0.25268 -0.54505 -0.40171 -0.31083 39 3PZ -0.08038 -0.16988 -0.13641 0.04429 0.04111 40 4XX 0.38357 -0.01982 -0.22993 -0.20337 -0.10571 41 4YY -0.00968 0.27801 -0.03630 0.38120 0.18548 42 4ZZ -0.37494 -0.17804 0.21995 -0.19999 -0.10039 43 4XY 0.31124 -0.12084 -0.19698 -0.27613 -0.14384 44 4XZ -0.27672 -0.12371 -0.06743 -0.26002 -0.20473 45 4YZ -0.12009 0.24569 0.02866 -0.03956 -0.02792 46 4 C 1S 0.00693 0.00116 0.04138 -0.04632 -0.04080 47 2S 0.04094 0.08541 0.23426 -0.11371 -0.13590 48 2PX -0.00235 0.03654 -0.17541 0.06172 0.05381 49 2PY 0.02382 -0.01555 0.00071 0.06372 0.04922 50 2PZ -0.04326 -0.06767 0.20424 -0.03151 -0.03699 51 3S -0.34877 -0.97704 -1.35298 1.44941 1.20306 52 3PX -0.18393 -0.13998 -0.40495 0.23085 0.07845 53 3PY -0.20420 -0.25281 -0.54523 0.40180 0.31080 54 3PZ -0.07987 0.16983 0.13624 0.04479 0.04126 55 4XX 0.38318 0.01993 0.22992 -0.20323 -0.10565 56 4YY -0.00948 -0.27809 0.03614 0.38118 0.18546 57 4ZZ -0.37501 0.17802 -0.21976 -0.20000 -0.10040 58 4XY -0.31056 -0.12097 -0.19712 0.27585 0.14375 59 4XZ -0.27628 0.12370 0.06762 -0.25992 -0.20468 60 4YZ 0.11970 0.24565 0.02856 0.03963 0.02797 61 5 H 1S -0.00723 0.15584 -0.08274 0.16560 0.16411 62 2S 0.03411 -0.02837 -0.13020 -0.09798 -0.01904 63 6 H 1S -0.00771 -0.15592 0.08262 0.16564 0.16410 64 2S 0.03325 0.02835 0.13020 -0.09787 -0.01901 65 7 H 1S 0.03987 -0.18850 -0.01139 -0.30304 -0.18041 66 2S -0.08614 0.06079 0.08222 0.13064 0.07495 67 8 H 1S 0.03950 0.18855 0.01153 -0.30296 -0.18040 68 2S -0.08680 -0.06083 -0.08230 0.13064 0.07493 69 9 C 1S -0.00988 0.04395 0.06536 0.02768 0.01967 70 2S 0.11105 0.18039 0.40580 0.12468 0.14315 71 2PX -0.00155 0.00909 0.05072 0.04280 0.03775 72 2PY -0.06547 0.06959 0.10563 -0.02616 -0.04187 73 2PZ 0.01187 -0.04648 -0.02774 -0.07775 -0.05030 74 3S 0.08674 -1.42331 -2.42128 -0.74802 -0.59045 75 3PX -0.12411 0.47682 0.45721 0.37617 0.28635 76 3PY 0.04174 0.52455 0.55133 -0.08860 -0.04073 77 3PZ -0.02800 -0.39712 -0.84784 -0.25915 -0.22579 78 4XX 0.18755 0.02671 -0.01776 0.04509 0.05100 79 4YY -0.19270 -0.18654 -0.25468 0.11322 0.04783 80 4ZZ -0.04021 0.19246 0.30052 -0.14136 -0.10798 81 4XY 0.00198 -0.41660 0.17623 0.07150 0.07438 82 4XZ -0.02219 0.23399 0.40871 0.33670 0.26529 83 4YZ -0.13186 0.15113 -0.11104 -0.03601 -0.03387 84 10 H 1S -0.05938 -0.05064 -0.15295 0.04304 0.02698 85 2S -0.01979 -0.04191 -0.03881 0.00948 0.00222 86 11 H 1S -0.03992 0.10066 0.04594 -0.08671 -0.07783 87 2S 0.09428 -0.14570 0.05676 -0.04106 -0.01098 88 12 C 1S -0.00990 -0.04396 -0.06537 0.02762 0.01964 89 2S 0.11030 -0.18045 -0.40585 0.12444 0.14301 90 2PX -0.00166 -0.00913 -0.05076 0.04280 0.03777 91 2PY 0.06523 0.06958 0.10562 0.02627 0.04191 92 2PZ 0.01193 0.04647 0.02776 -0.07774 -0.05028 93 3S 0.09056 1.42346 2.42156 -0.74649 -0.58973 94 3PX -0.12496 -0.47706 -0.45751 0.37535 0.28600 95 3PY -0.04175 0.52455 0.55131 0.08906 0.04098 96 3PZ -0.02820 0.39709 0.84787 -0.25893 -0.22564 97 4XX 0.18737 -0.02663 0.01771 0.04447 0.05081 98 4YY -0.19314 0.18644 0.25464 0.11350 0.04792 99 4ZZ -0.03933 -0.19244 -0.30046 -0.14108 -0.10790 100 4XY -0.00161 -0.41659 0.17621 -0.07123 -0.07435 101 4XZ -0.02159 -0.23406 -0.40885 0.33638 0.26518 102 4YZ 0.13189 0.15109 -0.11121 0.03622 0.03389 103 13 H 1S -0.03996 -0.10054 -0.04587 -0.08631 -0.07775 104 2S 0.09408 0.14568 -0.05677 -0.04097 -0.01087 105 14 H 1S -0.06031 0.05056 0.15294 0.04275 0.02693 106 2S -0.02010 0.04196 0.03882 0.00954 0.00221 107 15 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 108 2S 0.01197 0.00003 0.00002 -0.07477 -0.05410 109 2PX 0.00223 0.00000 0.00001 -0.07595 0.00542 110 2PY -0.00001 -0.00346 -0.03747 -0.00001 -0.00001 111 2PZ -0.00924 0.00000 -0.00001 0.01255 0.00980 112 3S -0.01693 -0.00008 0.00001 -0.27366 0.26629 113 3PX 0.04738 -0.00003 -0.00002 0.04691 -0.01684 114 3PY 0.00011 0.00974 -0.00781 -0.00005 -0.00001 115 3PZ 0.09368 0.00004 0.00002 0.08558 -0.16240 116 4XX 0.06684 -0.00001 -0.00002 0.29373 -0.46643 117 4YY -0.00056 0.00001 0.00000 -0.02654 0.07567 118 4ZZ -0.05742 -0.00001 0.00002 -0.24227 0.40578 119 4XY -0.00003 -0.08091 -0.05165 -0.00013 -0.00001 120 4XZ 0.08196 0.00003 -0.00002 0.31878 -0.50183 121 4YZ -0.00042 -0.23662 -0.05640 -0.00011 -0.00006 122 16 C 1S 0.00091 0.00843 -0.00474 0.00024 0.01217 123 2S 0.03954 0.36727 0.19122 -0.20312 0.12954 124 2PX 0.01661 -0.01829 -0.02789 -0.02975 -0.03588 125 2PY -0.00412 -0.02383 -0.00947 -0.04394 0.06321 126 2PZ -0.00455 0.07999 0.06929 -0.02468 0.00172 127 3S -0.05922 -1.19227 -0.22176 0.17140 -0.29174 128 3PX -0.05202 0.19464 0.02663 0.07241 0.08992 129 3PY 0.00504 -0.59565 -0.14943 0.01896 -0.03990 130 3PZ -0.04725 -0.35984 -0.08306 0.10365 -0.26583 131 4XX 0.03388 -0.12220 -0.08443 -0.14943 0.21454 132 4YY 0.02148 -0.01837 0.00077 0.06687 -0.04096 133 4ZZ -0.07679 0.06565 0.03472 0.15161 -0.17605 134 4XY 0.03635 -0.06418 -0.01418 -0.02640 0.02742 135 4XZ 0.00152 0.09714 0.02491 -0.08347 0.13324 136 4YZ 0.02108 0.01507 0.01858 -0.00573 0.03218 137 17 C 1S 0.00092 -0.00843 0.00473 0.00021 0.01216 138 2S 0.03909 -0.36737 -0.19123 -0.20354 0.12924 139 2PX 0.01674 0.01829 0.02790 -0.02978 -0.03586 140 2PY 0.00414 -0.02379 -0.00945 0.04382 -0.06324 141 2PZ -0.00478 -0.08000 -0.06929 -0.02474 0.00165 142 3S -0.05877 1.19239 0.22176 0.17346 -0.29090 143 3PX -0.05318 -0.19466 -0.02668 0.07229 0.09001 144 3PY -0.00591 -0.59575 -0.14952 -0.01996 0.03963 145 3PZ -0.04676 0.35983 0.08307 0.10416 -0.26558 146 4XX 0.03418 0.12223 0.08446 -0.14938 0.21450 147 4YY 0.02144 0.01839 -0.00077 0.06701 -0.04092 148 4ZZ -0.07696 -0.06570 -0.03477 0.15148 -0.17599 149 4XY -0.03676 -0.06419 -0.01420 0.02654 -0.02744 150 4XZ 0.00079 -0.09715 -0.02492 -0.08345 0.13322 151 4YZ -0.02123 0.01509 0.01860 0.00593 -0.03211 152 18 H 1S 0.02414 0.00000 -0.00002 0.21040 -0.31985 153 2S -0.04653 -0.00001 -0.00001 -0.07609 0.17230 154 19 H 1S 0.00801 -0.04330 -0.02863 -0.08305 0.05799 155 2S -0.01595 -0.13929 -0.05029 0.04992 -0.09744 156 20 H 1S 0.00810 0.04335 0.02867 -0.08295 0.05797 157 2S -0.01545 0.13926 0.05030 0.05014 -0.09738 158 21 H 1S -0.02864 -0.00001 0.00001 -0.16030 0.26486 159 2S 0.06639 0.00002 -0.00001 0.15926 -0.19512 160 22 O 1S -0.00189 -0.00997 -0.00039 -0.00028 -0.00140 161 2S 0.00658 0.05962 0.09275 -0.04568 -0.07379 162 2PX 0.00146 0.06186 0.03362 0.03639 -0.04352 163 2PY -0.00522 0.02893 0.01157 -0.01817 0.00051 164 2PZ 0.00465 -0.01781 -0.01645 0.01279 -0.04429 165 3S 0.01030 0.20615 -0.11758 0.07807 0.24119 166 3PX 0.01054 -0.02375 -0.06050 -0.19557 0.30203 167 3PY 0.00905 0.02843 -0.04089 0.07134 0.04075 168 3PZ -0.01474 -0.07310 0.01736 -0.08157 0.13225 169 4XX 0.08088 0.01592 -0.01835 -0.08850 0.09035 170 4YY -0.00841 -0.03688 -0.02051 -0.00545 0.05414 171 4ZZ -0.08892 -0.00541 0.04703 0.09330 -0.14431 172 4XY 0.02145 -0.07593 -0.02412 -0.19274 0.25655 173 4XZ 0.04393 0.15706 0.10819 -0.00676 -0.00232 174 4YZ -0.06623 -0.12431 -0.02260 -0.22348 0.34950 175 23 O 1S -0.00184 0.00997 0.00039 -0.00028 -0.00140 176 2S 0.00611 -0.05962 -0.09272 -0.04566 -0.07384 177 2PX 0.00115 -0.06187 -0.03364 0.03636 -0.04354 178 2PY 0.00543 0.02892 0.01155 0.01814 -0.00049 179 2PZ 0.00471 0.01782 0.01647 0.01279 -0.04427 180 3S 0.01012 -0.20613 0.11751 0.07777 0.24119 181 3PX 0.01102 0.02372 0.06052 -0.19568 0.30199 182 3PY -0.00913 0.02842 -0.04084 -0.07123 -0.04081 183 3PZ -0.01447 0.07310 -0.01738 -0.08149 0.13221 184 4XX 0.08096 -0.01590 0.01838 -0.08862 0.09023 185 4YY -0.00841 0.03692 0.02052 -0.00544 0.05427 186 4ZZ -0.08892 0.00533 -0.04705 0.09342 -0.14433 187 4XY -0.02172 -0.07590 -0.02413 0.19270 -0.25658 188 4XZ 0.04356 -0.15707 -0.10819 -0.00692 -0.00249 189 4YZ 0.06584 -0.12429 -0.02263 0.22329 -0.34947 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55039 2.59077 1 1 C 1S 0.00591 0.01127 -0.03358 -0.00079 0.00613 2 2S 0.26026 0.07245 -0.50555 0.00704 -0.26925 3 2PX 0.02308 -0.02238 -0.01190 0.00402 0.01092 4 2PY -0.00803 -0.03007 0.09935 0.01651 0.04627 5 2PZ -0.08629 -0.00349 0.19662 0.02247 0.13514 6 3S -0.18413 -0.25009 -0.15537 -0.34822 -0.00063 7 3PX 0.04582 0.14527 -0.34433 -0.04148 -0.09647 8 3PY 0.07714 0.15910 0.42992 0.09076 0.02892 9 3PZ 0.23396 0.03387 0.35081 0.25925 0.00333 10 4XX 0.09192 0.09088 -0.25622 -0.02149 0.06743 11 4YY 0.00073 -0.04001 0.15245 0.02368 0.00974 12 4ZZ -0.15085 -0.04488 0.15487 -0.01754 0.00473 13 4XY 0.06423 -0.00812 -0.02016 -0.01089 0.00510 14 4XZ -0.02378 0.05541 -0.14279 -0.05769 0.03970 15 4YZ 0.08440 -0.01282 -0.04078 0.05360 -0.09437 16 2 C 1S -0.00593 -0.01127 0.03356 0.00078 0.00613 17 2S -0.26041 -0.07245 0.50539 -0.00703 -0.26919 18 2PX -0.02309 0.02238 0.01187 -0.00401 0.01092 19 2PY -0.00802 -0.03006 0.09941 0.01657 -0.04628 20 2PZ 0.08629 0.00347 -0.19663 -0.02253 0.13510 21 3S 0.18476 0.25019 0.15600 0.34831 -0.00030 22 3PX -0.04576 -0.14528 0.34450 0.04151 -0.09639 23 3PY 0.07723 0.15913 0.42990 0.09074 -0.02896 24 3PZ -0.23429 -0.03389 -0.35125 -0.25933 0.00318 25 4XX -0.09209 -0.09091 0.25607 0.02141 0.06740 26 4YY -0.00081 0.04001 -0.15249 -0.02365 0.00976 27 4ZZ 0.15110 0.04492 -0.15468 0.01758 0.00474 28 4XY 0.06415 -0.00813 -0.02020 -0.01089 -0.00517 29 4XZ 0.02371 -0.05542 0.14266 0.05769 0.03974 30 4YZ 0.08445 -0.01282 -0.04081 0.05352 0.09442 31 3 C 1S -0.02517 0.01467 0.05080 0.00063 -0.01786 32 2S -0.37465 0.05299 1.35994 0.30864 -0.07732 33 2PX 0.05366 0.00868 -0.04880 0.04028 0.01667 34 2PY 0.08972 0.03657 -0.26531 -0.08170 -0.01843 35 2PZ 0.00637 -0.03264 0.05694 -0.01847 0.04301 36 3S 0.92539 -0.29006 -3.36126 -0.33339 0.42531 37 3PX 0.05898 0.22961 -0.14476 0.10537 0.00025 38 3PY -0.57329 -0.21104 1.97285 0.27991 -0.26041 39 3PZ -0.38461 -0.01448 -0.07910 -0.27468 -0.01277 40 4XX -0.05115 -0.00695 -0.02780 -0.05666 -0.01806 41 4YY 0.01522 0.01970 -0.02887 0.02553 -0.16646 42 4ZZ 0.06305 -0.00065 -0.22476 -0.06598 0.19179 43 4XY -0.15013 -0.02468 -0.04525 -0.11437 0.04494 44 4XZ -0.03755 -0.03447 0.07101 -0.01853 -0.11931 45 4YZ -0.02557 0.00007 -0.02000 0.01540 -0.05946 46 4 C 1S 0.02522 -0.01466 -0.05076 -0.00062 -0.01787 47 2S 0.37487 -0.05294 -1.35980 -0.30855 -0.07758 48 2PX -0.05372 -0.00869 0.04878 -0.04028 0.01669 49 2PY 0.08966 0.03656 -0.26536 -0.08174 0.01839 50 2PZ -0.00635 0.03264 -0.05697 0.01841 0.04299 51 3S -0.92696 0.28970 3.35990 0.33281 0.42604 52 3PX -0.05924 -0.22963 0.14454 -0.10545 0.00030 53 3PY -0.57359 -0.21108 1.97235 0.27987 0.26079 54 3PZ 0.38473 0.01454 0.07923 0.27487 -0.01273 55 4XX 0.05132 0.00698 0.02786 0.05671 -0.01804 56 4YY -0.01557 -0.01973 0.02872 -0.02549 -0.16644 57 4ZZ -0.06287 0.00064 0.22484 0.06588 0.19179 58 4XY -0.15035 -0.02471 -0.04538 -0.11438 -0.04496 59 4XZ 0.03787 0.03453 -0.07080 0.01867 -0.11941 60 4YZ -0.02557 0.00007 -0.02004 0.01538 0.05946 61 5 H 1S 0.04745 0.08431 -0.14951 0.00692 -0.03567 62 2S -0.05823 0.05785 -0.00374 -0.04983 -0.00686 63 6 H 1S -0.04760 -0.08433 0.14945 -0.00690 -0.03568 64 2S 0.05831 -0.05786 0.00389 0.04985 -0.00682 65 7 H 1S -0.03244 0.07612 -0.07994 -0.04841 0.08551 66 2S 0.14736 0.08466 -0.41579 -0.09953 0.05669 67 8 H 1S 0.03277 -0.07607 0.08007 0.04844 0.08551 68 2S -0.14742 -0.08467 0.41566 0.09958 0.05676 69 9 C 1S 0.03941 0.01905 -0.05939 0.02279 0.01114 70 2S 0.22537 0.12036 -0.62878 0.30953 0.06235 71 2PX 0.03930 -0.02030 -0.08239 -0.08461 0.02795 72 2PY 0.04875 0.02433 0.01859 0.03706 -0.04632 73 2PZ -0.01620 -0.00561 0.04560 -0.00684 -0.02313 74 3S -1.61712 -0.64773 3.58805 -0.85208 -0.27434 75 3PX 0.67867 0.25529 -0.36151 0.79625 0.14050 76 3PY 0.41761 0.33018 -0.95371 0.26358 0.01689 77 3PZ -0.00558 -0.00448 0.90894 0.27125 -0.08384 78 4XX 0.49436 0.11703 0.24211 0.31480 -0.01618 79 4YY -0.14917 -0.08598 0.00044 -0.11117 -0.01313 80 4ZZ -0.33138 -0.01929 -0.14409 -0.26083 0.04185 81 4XY 0.18555 -0.02838 0.21200 0.05978 0.06267 82 4XZ 0.11213 0.01623 0.02104 0.13486 0.05707 83 4YZ 0.37736 0.05263 -0.18155 0.13085 -0.01922 84 10 H 1S 0.45615 0.09733 -0.08273 0.31381 0.00655 85 2S -0.06301 -0.04388 0.06271 0.05504 -0.01006 86 11 H 1S -0.33632 -0.05019 -0.39295 -0.27357 -0.02149 87 2S 0.01504 -0.07695 -0.07879 -0.18949 -0.00034 88 12 C 1S -0.03944 -0.01906 0.05937 -0.02280 0.01116 89 2S -0.22545 -0.12042 0.62865 -0.30955 0.06247 90 2PX -0.03938 0.02029 0.08234 0.08456 0.02798 91 2PY 0.04874 0.02432 0.01855 0.03704 0.04630 92 2PZ 0.01628 0.00563 -0.04554 0.00688 -0.02315 93 3S 1.61801 0.64797 -3.58733 0.85244 -0.27518 94 3PX -0.67905 -0.25542 0.36141 -0.79634 0.14051 95 3PY 0.41731 0.33010 -0.95381 0.26334 -0.01709 96 3PZ 0.00571 0.00444 -0.90858 -0.27133 -0.08404 97 4XX -0.49436 -0.11703 -0.24224 -0.31477 -0.01620 98 4YY 0.14916 0.08598 -0.00047 0.11122 -0.01321 99 4ZZ 0.33134 0.01930 0.14425 0.26074 0.04196 100 4XY 0.18545 -0.02841 0.21206 0.05972 -0.06266 101 4XZ -0.11266 -0.01633 -0.02134 -0.13507 0.05709 102 4YZ 0.37732 0.05262 -0.18150 0.13085 0.01921 103 13 H 1S 0.33634 0.05020 0.39305 0.27357 -0.02141 104 2S -0.01503 0.07696 0.07878 0.18947 -0.00027 105 14 H 1S -0.45615 -0.09735 0.08264 -0.31381 0.00652 106 2S 0.06295 0.04382 -0.06267 -0.05511 -0.01004 107 15 C 1S 0.00000 0.00000 -0.00001 0.00000 0.06993 108 2S 0.00003 -0.00001 0.00006 0.00000 -0.52143 109 2PX 0.00002 0.00000 0.00005 0.00002 -0.55435 110 2PY 0.03669 0.03961 -0.07815 0.03367 -0.00002 111 2PZ 0.00000 0.00000 -0.00002 0.00000 0.23178 112 3S 0.00006 0.00000 0.00015 0.00013 -2.02852 113 3PX -0.00003 0.00002 0.00002 0.00003 -0.79006 114 3PY 0.01459 0.01455 -0.18205 0.15532 -0.00001 115 3PZ -0.00002 0.00000 -0.00006 -0.00002 0.12652 116 4XX -0.00009 0.00004 -0.00001 -0.00002 -0.23344 117 4YY 0.00002 -0.00001 0.00003 0.00000 0.04858 118 4ZZ 0.00006 -0.00003 -0.00003 0.00001 0.36120 119 4XY -0.08028 0.03108 -0.23879 0.26931 -0.00003 120 4XZ -0.00008 0.00004 -0.00007 0.00000 0.43926 121 4YZ -0.14739 0.03221 -0.17268 0.22906 -0.00002 122 16 C 1S -0.00211 -0.01726 0.04820 -0.00496 0.03523 123 2S -0.31563 0.27766 0.86486 0.23727 0.02498 124 2PX 0.08219 -0.05406 -0.10798 0.02430 0.21282 125 2PY -0.04988 0.15667 -0.11602 0.15366 0.14402 126 2PZ -0.07613 0.03814 0.18669 -0.02765 -0.07883 127 3S 0.49812 0.67349 -3.60487 0.15537 -0.72524 128 3PX 0.00175 -0.79729 0.36899 -0.77049 0.38392 129 3PY -0.06819 0.67766 -1.45893 0.33663 -0.20849 130 3PZ 0.48471 0.09207 -1.56813 0.42290 -0.54800 131 4XX 0.04142 0.38381 -0.05018 -0.24750 -0.08916 132 4YY -0.08104 0.23532 -0.13765 0.23377 0.08976 133 4ZZ 0.10146 -0.66158 0.03978 -0.00362 0.04285 134 4XY 0.24096 -0.17475 -0.00362 -0.43037 0.04998 135 4XZ 0.05386 0.05150 -0.13015 -0.07101 0.38283 136 4YZ 0.27268 0.03687 0.05438 -0.38537 -0.02212 137 17 C 1S 0.00210 0.01725 -0.04821 0.00495 0.03523 138 2S 0.31568 -0.27770 -0.86467 -0.23731 0.02486 139 2PX -0.08219 0.05406 0.10801 -0.02435 0.21286 140 2PY -0.04992 0.15668 -0.11603 0.15368 -0.14398 141 2PZ 0.07615 -0.03814 -0.18668 0.02769 -0.07888 142 3S -0.49807 -0.67338 3.60492 -0.15515 -0.72515 143 3PX -0.00170 0.79732 -0.36906 0.77057 0.38398 144 3PY -0.06810 0.67770 -1.45903 0.33672 0.20856 145 3PZ -0.48484 -0.09197 1.56806 -0.42291 -0.54795 146 4XX -0.04129 -0.38385 0.05024 0.24754 -0.08910 147 4YY 0.08096 -0.23534 0.13755 -0.23372 0.08970 148 4ZZ -0.10156 0.66164 -0.03984 0.00351 0.04286 149 4XY 0.24095 -0.17474 -0.00361 -0.43039 -0.05009 150 4XZ -0.05377 -0.05151 0.13015 0.07096 0.38288 151 4YZ 0.27269 0.03675 0.05443 -0.38540 0.02215 152 18 H 1S -0.00006 0.00002 -0.00001 -0.00001 0.09865 153 2S 0.00002 -0.00001 0.00000 0.00000 0.16894 154 19 H 1S -0.06757 0.22015 -0.12515 0.21407 0.04133 155 2S 0.04535 0.13793 -0.45800 0.20324 -0.21082 156 20 H 1S 0.06763 -0.22021 0.12520 -0.21411 0.04133 157 2S -0.04546 -0.13789 0.45800 -0.20329 -0.21082 158 21 H 1S 0.00004 -0.00002 0.00001 0.00000 -0.05129 159 2S -0.00004 0.00001 -0.00004 -0.00002 0.09248 160 22 O 1S 0.00431 0.00645 -0.00306 -0.00866 -0.05992 161 2S -0.05246 0.12603 -0.01316 0.09594 -0.88791 162 2PX -0.00547 -0.01809 0.02180 0.00402 0.02163 163 2PY -0.04876 0.04545 0.02108 0.04004 -0.08839 164 2PZ 0.00584 -0.07363 -0.00270 -0.02448 -0.01892 165 3S -0.14252 -0.46302 0.69178 -0.28327 2.91861 166 3PX -0.07739 0.06024 0.31778 -0.14793 0.12648 167 3PY 0.11258 -0.20595 -0.01312 -0.04848 1.22953 168 3PZ -0.02302 0.34435 -0.10260 0.12665 -0.15616 169 4XX 0.08708 0.43086 0.12621 -0.24985 -0.20939 170 4YY 0.04334 -0.03492 -0.15336 0.01671 0.38890 171 4ZZ -0.11165 -0.32998 -0.01614 0.20998 -0.45722 172 4XY 0.01626 -0.01565 -0.06772 -0.04716 -0.07639 173 4XZ -0.03087 0.14812 0.32950 -0.17592 -0.29694 174 4YZ -0.16168 0.30283 -0.06311 0.16869 -0.11690 175 23 O 1S -0.00432 -0.00645 0.00307 0.00866 -0.05992 176 2S 0.05249 -0.12601 0.01329 -0.09586 -0.88797 177 2PX 0.00545 0.01810 -0.02182 -0.00401 0.02162 178 2PY -0.04878 0.04544 0.02107 0.04003 0.08841 179 2PZ -0.00585 0.07364 0.00269 0.02448 -0.01891 180 3S 0.14254 0.46295 -0.69220 0.28302 2.91873 181 3PX 0.07750 -0.06030 -0.31774 0.14794 0.12649 182 3PY 0.11259 -0.20590 -0.01298 -0.04838 -1.22958 183 3PZ 0.02307 -0.34439 0.10268 -0.12663 -0.15635 184 4XX -0.08701 -0.43088 -0.12616 0.24985 -0.20938 185 4YY -0.04329 0.03484 0.15332 -0.01672 0.38890 186 4ZZ 0.11151 0.33008 0.01617 -0.20994 -0.45724 187 4XY 0.01613 -0.01557 -0.06776 -0.04722 0.07640 188 4XZ 0.03089 -0.14812 -0.32947 0.17596 -0.29697 189 4YZ -0.16182 0.30285 -0.06314 0.16870 0.11706 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64874 2.67413 2.69191 2.70152 1 1 C 1S 0.03413 -0.09824 0.01673 -0.02486 -0.03177 2 2S 0.01172 -0.30061 0.03266 0.09103 0.02882 3 2PX -0.05892 0.02229 -0.02888 0.07518 0.00743 4 2PY 0.28026 0.22319 0.07160 -0.04760 0.26001 5 2PZ 0.31082 -0.14282 0.04399 -0.24034 0.02431 6 3S -0.97705 5.02809 -0.68548 1.02098 0.61846 7 3PX -0.11728 0.58150 -0.31118 0.10581 -0.14339 8 3PY 0.03694 1.51052 0.19747 -0.40689 0.46465 9 3PZ 0.54177 -1.79939 0.53064 -0.46994 0.13084 10 4XX 0.27188 -0.60346 0.01114 -0.11517 -0.16662 11 4YY -0.12334 0.52894 0.12840 -0.21166 0.48028 12 4ZZ -0.17626 0.09113 -0.07245 0.44481 -0.32388 13 4XY 0.06304 0.11790 0.26695 -0.07498 -0.30682 14 4XZ -0.01317 -0.27535 0.31275 -0.26538 -0.09524 15 4YZ -0.38469 -0.21210 -0.24045 0.16990 0.00807 16 2 C 1S 0.03415 0.09824 -0.01675 -0.02483 0.03177 17 2S 0.01175 0.30061 -0.03263 0.09099 -0.02882 18 2PX -0.05892 -0.02226 0.02894 0.07513 -0.00744 19 2PY -0.28019 0.22319 0.07154 0.04763 0.26006 20 2PZ 0.31080 0.14282 -0.04413 -0.24030 -0.02429 21 3S -0.97749 -5.02806 0.68634 1.02037 -0.61880 22 3PX -0.11734 -0.58141 0.31125 0.10551 0.14337 23 3PY -0.03680 1.51050 0.19792 0.40674 0.46448 24 3PZ 0.54190 1.79946 -0.53106 -0.46955 -0.13068 25 4XX 0.27195 0.60349 -0.01118 -0.11514 0.16659 26 4YY -0.12350 -0.52894 -0.12871 -0.21172 -0.48013 27 4ZZ -0.17614 -0.09115 0.07298 0.44493 0.32370 28 4XY -0.06325 0.11785 0.26702 0.07450 -0.30687 29 4XZ -0.01299 0.27532 -0.31306 -0.26492 0.09536 30 4YZ 0.38481 -0.21214 -0.24050 -0.16957 0.00799 31 3 C 1S -0.05412 -0.05194 0.02387 0.00078 0.03845 32 2S 0.04572 -0.62920 0.08553 -0.04808 0.13431 33 2PX -0.00930 -0.04058 0.03465 0.13804 -0.04856 34 2PY -0.15268 0.03796 0.05988 0.07917 0.04819 35 2PZ 0.18916 0.17892 -0.15348 -0.29811 0.10056 36 3S 1.38311 3.38508 -1.14347 -0.30692 -0.97088 37 3PX 0.05257 0.08687 -0.27420 0.47247 -0.25857 38 3PY -0.60154 -1.77722 0.46340 0.09672 0.30577 39 3PZ 0.30097 0.49039 -0.16082 -0.94182 0.14671 40 4XX -0.18397 -0.23224 0.17984 0.30617 -0.17231 41 4YY -0.40604 0.20140 -0.06975 -0.24828 0.04800 42 4ZZ 0.51754 0.11917 -0.19351 -0.12367 0.13598 43 4XY 0.06496 -0.01233 0.20356 -0.24693 0.02784 44 4XZ -0.49733 -0.14832 -0.13605 -0.23637 0.36065 45 4YZ -0.21678 -0.23652 0.02147 0.64359 -0.00375 46 4 C 1S -0.05413 0.05194 -0.02390 0.00079 -0.03843 47 2S 0.04553 0.62913 -0.08557 -0.04815 -0.13433 48 2PX -0.00928 0.04059 -0.03449 0.13814 0.04851 49 2PY 0.15264 0.03796 0.05984 -0.07922 0.04818 50 2PZ 0.18907 -0.17893 0.15318 -0.29835 -0.10048 51 3S 1.38328 -3.38494 1.14369 -0.30737 0.97071 52 3PX 0.05249 -0.08679 0.27479 0.47234 0.25837 53 3PY 0.60158 -1.77714 0.46350 -0.09684 0.30575 54 3PZ 0.30093 -0.49054 0.15985 -0.94204 -0.14621 55 4XX -0.18375 0.23224 -0.17958 0.30648 0.17229 56 4YY -0.40609 -0.20137 0.06922 -0.24830 -0.04775 57 4ZZ 0.51741 -0.11918 0.19365 -0.12405 -0.13615 58 4XY -0.06508 -0.01229 0.20384 0.24675 0.02778 59 4XZ -0.49758 0.14833 0.13554 -0.23671 -0.36038 60 4YZ 0.21671 -0.23656 0.02076 -0.64362 -0.00349 61 5 H 1S -0.10216 -0.23669 -0.04236 -0.12048 0.05016 62 2S -0.06378 0.54342 -0.05473 0.11278 -0.04472 63 6 H 1S -0.10219 0.23669 0.04217 -0.12058 -0.05007 64 2S -0.06380 -0.54343 0.05488 0.11278 0.04466 65 7 H 1S 0.21213 -0.07820 0.05467 0.12655 -0.00996 66 2S 0.01095 0.32954 -0.18036 -0.07048 -0.05793 67 8 H 1S 0.21215 0.07819 -0.05441 0.12661 0.00985 68 2S 0.01092 -0.32953 0.18026 -0.07061 0.05800 69 9 C 1S 0.02389 0.03327 0.04120 0.03993 -0.00897 70 2S -0.03237 0.11059 -0.09437 -0.08819 0.10484 71 2PX 0.09879 0.07555 -0.02216 0.13927 -0.11318 72 2PY -0.10500 0.03635 0.20035 -0.05927 0.08082 73 2PZ -0.10330 -0.06905 0.00106 -0.13512 0.07854 74 3S -0.42205 -1.90179 -0.33837 -0.74376 0.19253 75 3PX 0.21722 0.22257 -0.09205 0.26653 -0.00269 76 3PY 0.01073 0.55296 0.58789 -0.23425 0.51688 77 3PZ -0.14155 -0.36559 0.32571 -0.26559 0.41899 78 4XX -0.03600 -0.00311 0.40768 -0.05025 0.02418 79 4YY -0.03364 -0.12030 -0.64045 0.13783 -0.21819 80 4ZZ 0.14027 0.16689 0.38164 -0.00667 0.12913 81 4XY 0.17683 -0.07103 0.09555 0.16353 -0.20608 82 4XZ 0.16105 -0.00148 -0.01955 0.31303 -0.22977 83 4YZ -0.12549 0.05698 -0.16675 -0.19226 0.27288 84 10 H 1S -0.06001 0.00904 -0.10638 -0.05574 0.09906 85 2S 0.05515 0.06567 0.07645 -0.01122 -0.02805 86 11 H 1S -0.04859 0.11853 -0.13751 -0.01470 0.01269 87 2S -0.02628 0.00983 0.01620 0.00717 -0.16677 88 12 C 1S 0.02390 -0.03326 -0.04113 0.04000 0.00895 89 2S -0.03251 -0.11057 0.09422 -0.08827 -0.10482 90 2PX 0.09886 -0.07556 0.02235 0.13932 0.11310 91 2PY 0.10496 0.03635 0.20046 0.05908 0.08077 92 2PZ -0.10331 0.06903 -0.00129 -0.13515 -0.07844 93 3S -0.42209 1.90166 0.33726 -0.74478 -0.19204 94 3PX 0.21699 -0.22262 0.09239 0.26656 0.00247 95 3PY -0.01067 0.55297 0.58818 0.23363 0.51673 96 3PZ -0.14171 0.36548 -0.32616 -0.26548 -0.41889 97 4XX -0.03600 0.00315 -0.40780 -0.04986 -0.02416 98 4YY -0.03381 0.12031 0.64062 0.13714 0.21814 99 4ZZ 0.14052 -0.16693 -0.38154 -0.00616 -0.12914 100 4XY -0.17697 -0.07108 0.09511 -0.16376 -0.20602 101 4XZ 0.16106 0.00152 0.02002 0.31313 0.22957 102 4YZ 0.12564 0.05692 -0.16656 0.19261 0.27274 103 13 H 1S -0.04856 -0.11854 0.13747 -0.01483 -0.01267 104 2S -0.02614 -0.00984 -0.01619 0.00727 0.16677 105 14 H 1S -0.06019 -0.00901 0.10627 -0.05591 -0.09903 106 2S 0.05514 -0.06568 -0.07644 -0.01115 0.02802 107 15 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 108 2S 0.09362 -0.00002 0.00000 0.00621 -0.00002 109 2PX 0.13573 -0.00003 -0.00001 -0.00717 -0.00002 110 2PY 0.00000 0.20430 0.03169 -0.00006 -0.25237 111 2PZ -0.06342 0.00003 0.00001 0.00813 -0.00001 112 3S 0.55682 -0.00013 -0.00001 0.01196 -0.00004 113 3PX 0.27118 -0.00007 -0.00003 -0.04996 -0.00003 114 3PY 0.00000 0.27729 -0.03399 -0.00003 -0.31155 115 3PZ -0.05904 -0.00001 0.00000 -0.00059 -0.00002 116 4XX 0.13482 -0.00001 -0.00001 -0.04559 -0.00003 117 4YY -0.07097 0.00001 -0.00001 0.02727 0.00002 118 4ZZ -0.08713 0.00000 0.00001 -0.00995 0.00002 119 4XY 0.00001 0.24086 0.02570 -0.00006 -0.30100 120 4XZ -0.13233 0.00003 0.00002 0.02868 0.00000 121 4YZ 0.00001 -0.18608 0.04126 0.00001 0.17873 122 16 C 1S -0.00056 -0.02800 0.03238 -0.00368 0.03664 123 2S -0.09758 -0.06955 -0.02612 0.00391 0.13765 124 2PX -0.07303 0.06512 0.05218 -0.04978 -0.04108 125 2PY -0.01534 0.16754 -0.13825 -0.02809 -0.24575 126 2PZ -0.02382 -0.00981 -0.04917 0.04014 0.03655 127 3S 0.17645 0.88785 -1.13243 0.11584 -1.35667 128 3PX -0.05869 0.31583 0.02483 -0.06630 -0.21488 129 3PY 0.01170 0.39838 -0.47807 -0.00533 -0.74076 130 3PZ 0.14021 -0.01794 -0.06079 0.04146 -0.13403 131 4XX 0.00107 -0.15798 0.14296 0.01812 0.28340 132 4YY 0.00519 0.30331 -0.26163 -0.00715 -0.47772 133 4ZZ 0.04349 -0.14344 0.14218 0.01135 0.14483 134 4XY -0.04987 -0.00765 -0.01437 0.04385 -0.04209 135 4XZ -0.12473 0.13191 0.07354 -0.05768 -0.03475 136 4YZ 0.03504 0.07097 -0.13438 -0.03420 -0.16969 137 17 C 1S -0.00057 0.02801 -0.03238 -0.00365 -0.03664 138 2S -0.09777 0.06957 0.02610 0.00384 -0.13765 139 2PX -0.07303 -0.06512 -0.05222 -0.04969 0.04108 140 2PY 0.01536 0.16751 -0.13824 0.02819 -0.24573 141 2PZ -0.02383 0.00983 0.04917 0.04007 -0.03656 142 3S 0.17685 -0.88791 1.13252 0.11481 1.35672 143 3PX -0.05848 -0.31575 -0.02489 -0.06617 0.21493 144 3PY -0.01178 0.39845 -0.47806 0.00572 -0.74075 145 3PZ 0.14030 0.01785 0.06075 0.04143 0.13392 146 4XX 0.00112 0.15798 -0.14295 0.01821 -0.28340 147 4YY 0.00515 -0.30332 0.26165 -0.00736 0.47776 148 4ZZ 0.04352 0.14345 -0.14218 0.01149 -0.14487 149 4XY 0.04981 -0.00764 -0.01441 -0.04382 -0.04212 150 4XZ -0.12469 -0.13188 -0.07359 -0.05755 0.03477 151 4YZ -0.03509 0.07091 -0.13431 0.03432 -0.16959 152 18 H 1S -0.02426 0.00001 0.00000 0.00771 0.00001 153 2S -0.03189 0.00002 -0.00001 -0.01809 0.00000 154 19 H 1S -0.07153 -0.06441 0.11102 0.00682 0.13246 155 2S 0.09424 -0.03095 -0.02663 -0.02254 -0.14491 156 20 H 1S -0.07156 0.06440 -0.11102 0.00693 -0.13245 157 2S 0.09425 0.03086 0.02659 -0.02254 0.14488 158 21 H 1S -0.00398 0.00000 0.00000 0.00061 0.00000 159 2S 0.00094 -0.00001 -0.00001 -0.03055 -0.00001 160 22 O 1S 0.01343 -0.02872 0.00077 0.00859 0.01841 161 2S 0.22245 -0.12048 -0.13256 0.02285 0.17858 162 2PX -0.00283 0.04676 -0.03851 -0.01588 -0.03129 163 2PY 0.02112 0.02673 -0.01905 0.00301 -0.01288 164 2PZ -0.00243 0.00459 0.01575 0.00280 0.01092 165 3S -0.73472 0.60918 0.29407 -0.16327 -0.55999 166 3PX -0.03776 -0.14281 0.14031 -0.05260 0.18029 167 3PY -0.31306 0.21041 0.11300 -0.03595 -0.24496 168 3PZ 0.03279 -0.08067 -0.06895 0.06913 0.02532 169 4XX 0.07715 -0.03773 0.00157 -0.03444 0.04855 170 4YY -0.15848 0.09911 0.00947 0.07957 -0.15059 171 4ZZ 0.14240 -0.17446 -0.00746 -0.00101 0.11923 172 4XY 0.00326 -0.10303 0.03274 -0.04738 0.12656 173 4XZ 0.02789 -0.10521 -0.07222 0.08326 0.09631 174 4YZ 0.02023 -0.05598 0.00450 0.02040 0.04131 175 23 O 1S 0.01343 0.02872 -0.00077 0.00858 -0.01841 176 2S 0.22242 0.12036 0.13254 0.02262 -0.17862 177 2PX -0.00284 -0.04676 0.03849 -0.01592 0.03130 178 2PY -0.02111 0.02674 -0.01906 -0.00299 -0.01286 179 2PZ -0.00242 -0.00460 -0.01575 0.00281 -0.01092 180 3S -0.73469 -0.60879 -0.29415 -0.16269 0.56008 181 3PX -0.03777 0.14284 -0.14033 -0.05248 -0.18031 182 3PY 0.31303 0.21024 0.11301 0.03571 -0.24504 183 3PZ 0.03280 0.08073 0.06902 0.06902 -0.02535 184 4XX 0.07716 0.03771 -0.00157 -0.03446 -0.04861 185 4YY -0.15845 -0.09904 -0.00941 0.07963 0.15065 186 4ZZ 0.14238 0.17439 0.00745 -0.00107 -0.11923 187 4XY -0.00327 -0.10305 0.03277 0.04736 0.12656 188 4XZ 0.02788 0.10518 0.07228 0.08314 -0.09626 189 4YZ -0.02025 -0.05603 0.00448 -0.02037 0.04136 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76757 2.80345 2.88869 2.89676 1 1 C 1S -0.04009 -0.00684 -0.00407 -0.00282 -0.00578 2 2S -0.23151 -0.07715 -0.23612 0.02888 0.00803 3 2PX 0.01061 0.01545 0.00220 0.01023 -0.00754 4 2PY -0.10296 -0.04750 -0.00634 -0.06862 -0.00455 5 2PZ -0.13175 -0.04103 0.08860 -0.06098 -0.01932 6 3S 2.98558 0.29266 -0.54896 0.35854 0.15318 7 3PX 0.51822 0.01645 -0.20605 0.09568 0.01427 8 3PY 0.56399 -0.02827 0.05734 -0.11444 -0.07291 9 3PZ -1.49667 -0.16293 0.28925 -0.30989 -0.06311 10 4XX -0.19131 -0.03668 0.04928 -0.01634 -0.01638 11 4YY -0.14188 0.00677 -0.04345 -0.10198 -0.02369 12 4ZZ 0.31682 0.07787 0.04164 0.10146 0.03004 13 4XY 0.17767 -0.01884 -0.14246 0.00254 -0.00837 14 4XZ -0.08876 -0.00783 -0.02218 -0.02962 0.00269 15 4YZ -0.04740 0.05939 0.03041 0.04500 0.02825 16 2 C 1S 0.04009 -0.00681 0.00407 0.00283 -0.00577 17 2S 0.23158 -0.07698 0.23612 -0.02887 0.00804 18 2PX -0.01059 0.01544 -0.00220 -0.01023 -0.00755 19 2PY -0.10303 0.04746 -0.00631 -0.06862 0.00454 20 2PZ 0.13177 -0.04095 -0.08863 0.06097 -0.01930 21 3S -2.98571 0.29056 0.54906 -0.35856 0.15287 22 3PX -0.51818 0.01612 0.20608 -0.09568 0.01420 23 3PY 0.56401 0.02872 0.05734 -0.11445 0.07298 24 3PZ 1.49683 -0.16194 -0.28932 0.30991 -0.06295 25 4XX 0.19137 -0.03654 -0.04931 0.01635 -0.01636 26 4YY 0.14182 0.00682 0.04346 0.10198 -0.02367 27 4ZZ -0.31685 0.07768 -0.04162 -0.10146 0.03002 28 4XY 0.17766 0.01890 -0.14245 0.00254 0.00836 29 4XZ 0.08869 -0.00774 0.02215 0.02961 0.00272 30 4YZ -0.04732 -0.05940 0.03039 0.04501 -0.02825 31 3 C 1S -0.06142 -0.00202 0.03631 -0.00857 -0.00697 32 2S -0.71482 -0.02038 0.69340 -0.23853 -0.03859 33 2PX 0.09116 0.01409 -0.01622 -0.00756 0.00012 34 2PY -0.00834 0.02064 -0.09558 0.01193 0.01433 35 2PZ 0.07776 -0.05717 0.03393 0.06632 -0.02089 36 3S 3.71191 -0.05062 -1.82148 0.73267 0.16767 37 3PX 0.30038 0.05150 0.25777 -0.09329 0.08913 38 3PY -1.68670 0.05956 0.93185 -0.35442 -0.08114 39 3PZ 0.04726 -0.21167 -0.13364 0.13947 -0.23519 40 4XX -0.04678 0.05621 -0.13145 0.00856 0.02635 41 4YY 0.18330 -0.01407 -0.00447 0.03835 -0.02697 42 4ZZ 0.07071 -0.06619 -0.01640 0.06543 -0.01398 43 4XY -0.15332 -0.04122 -0.13477 0.04455 -0.03971 44 4XZ -0.37437 0.02748 0.04924 -0.01285 -0.01006 45 4YZ -0.12633 0.08844 0.02989 -0.09300 0.06204 46 4 C 1S 0.06142 -0.00198 -0.03631 0.00857 -0.00697 47 2S 0.71484 -0.01995 -0.69340 0.23853 -0.03850 48 2PX -0.09115 0.01404 0.01624 0.00756 0.00013 49 2PY -0.00833 -0.02065 -0.09559 0.01193 -0.01433 50 2PZ -0.07774 -0.05725 -0.03394 -0.06631 -0.02091 51 3S -3.71186 -0.05301 1.82129 -0.73267 0.16727 52 3PX -0.30040 0.05130 -0.25781 0.09330 0.08909 53 3PY -1.68657 -0.06063 0.93172 -0.35442 0.08092 54 3PZ -0.04730 -0.21170 0.13363 -0.13946 -0.23519 55 4XX 0.04675 0.05627 0.13147 -0.00857 0.02637 56 4YY -0.18338 -0.01419 0.00449 -0.03834 -0.02700 57 4ZZ -0.07060 -0.06627 0.01637 -0.06542 -0.01402 58 4XY -0.15336 0.04111 -0.13476 0.04455 0.03970 59 4XZ 0.37429 0.02769 -0.04921 0.01286 -0.01006 60 4YZ -0.12636 -0.08853 0.02987 -0.09299 -0.06205 61 5 H 1S -0.10430 0.00496 0.00491 -0.00118 -0.00085 62 2S 0.36884 0.02771 -0.07086 0.05303 0.00966 63 6 H 1S 0.10426 0.00502 -0.00491 0.00118 -0.00085 64 2S -0.36887 0.02748 0.07088 -0.05304 0.00962 65 7 H 1S -0.12086 -0.01528 -0.00923 -0.01746 0.00369 66 2S 0.40312 -0.00143 -0.13130 0.08976 0.03049 67 8 H 1S 0.12094 -0.01519 0.00921 0.01746 0.00369 68 2S -0.40312 -0.00169 0.13127 -0.08976 0.03042 69 9 C 1S 0.04108 0.00381 -0.02652 0.00787 0.00899 70 2S 0.30562 0.06490 -0.18184 0.03295 0.08224 71 2PX 0.09184 -0.00980 -0.04023 0.02267 -0.00198 72 2PY -0.10024 -0.00975 -0.03298 0.01453 -0.02570 73 2PZ -0.12909 -0.00325 0.02936 -0.00378 -0.01685 74 3S -2.30955 -0.15690 1.41849 -0.41499 -0.29726 75 3PX 0.86209 0.11231 -0.16074 -0.05291 0.17935 76 3PY 0.06839 -0.03086 -0.48412 0.12864 -0.02541 77 3PZ -0.59054 -0.04395 0.19852 -0.06230 -0.06546 78 4XX -0.10755 -0.00547 -0.06038 0.00158 -0.02326 79 4YY 0.28577 0.01140 0.13276 -0.03260 0.01678 80 4ZZ -0.18440 -0.03010 -0.05835 0.04679 -0.00443 81 4XY 0.05983 0.02089 -0.00156 -0.00806 0.02345 82 4XZ 0.23440 0.03209 0.01065 -0.03179 0.03962 83 4YZ -0.06915 -0.00252 -0.01765 0.01268 -0.00449 84 10 H 1S 0.15922 0.03408 -0.04614 -0.00623 0.03495 85 2S 0.02303 -0.04117 -0.01939 0.03654 -0.02682 86 11 H 1S 0.04771 -0.00819 -0.04930 0.04264 -0.00120 87 2S -0.04723 -0.02374 -0.06044 0.05315 -0.03997 88 12 C 1S -0.04107 0.00379 0.02652 -0.00787 0.00898 89 2S -0.30573 0.06469 0.18182 -0.03296 0.08220 90 2PX -0.09181 -0.00983 0.04023 -0.02267 -0.00199 91 2PY -0.10024 0.00968 -0.03299 0.01453 0.02569 92 2PZ 0.12907 -0.00318 -0.02935 0.00378 -0.01685 93 3S 2.30961 -0.15544 -1.41842 0.41502 -0.29695 94 3PX -0.86221 0.11166 0.16079 0.05287 0.17923 95 3PY 0.06831 0.03094 -0.48410 0.12865 0.02552 96 3PZ 0.59041 -0.04355 -0.19841 0.06230 -0.06534 97 4XX 0.10760 -0.00540 0.06036 -0.00158 -0.02325 98 4YY -0.28575 0.01120 -0.13276 0.03260 0.01676 99 4ZZ 0.18439 -0.02996 0.05838 -0.04679 -0.00443 100 4XY 0.05985 -0.02087 -0.00150 -0.00807 -0.02347 101 4XZ -0.23441 0.03196 -0.01067 0.03180 0.03963 102 4YZ -0.06909 0.00252 -0.01761 0.01266 0.00451 103 13 H 1S -0.04772 -0.00821 0.04933 -0.04264 -0.00122 104 2S 0.04726 -0.02365 0.06043 -0.05314 -0.03994 105 14 H 1S -0.15926 0.03394 0.04611 0.00623 0.03493 106 2S -0.02306 -0.04113 0.01942 -0.03653 -0.02677 107 15 C 1S -0.00001 0.02963 0.00000 0.00001 -0.07565 108 2S -0.00002 -0.04880 -0.00002 -0.00001 0.24775 109 2PX 0.00001 -0.10818 -0.00001 -0.00003 0.41027 110 2PY -0.32330 -0.00012 0.68819 0.28780 0.00002 111 2PZ -0.00002 0.03155 0.00005 0.00003 -0.13352 112 3S 0.00022 -0.80446 -0.00004 -0.00017 2.09086 113 3PX -0.00001 -0.01691 -0.00001 -0.00003 0.48085 114 3PY -0.36170 -0.00013 0.41794 0.31164 0.00002 115 3PZ -0.00004 -0.00428 0.00003 0.00002 -0.13867 116 4XX -0.00017 0.49024 0.00000 0.00002 -0.14628 117 4YY 0.00022 -0.73192 0.00004 -0.00007 0.57308 118 4ZZ -0.00006 0.30944 -0.00002 0.00004 -0.45028 119 4XY -0.37874 -0.00014 0.64667 0.27624 0.00002 120 4XZ 0.00001 -0.07889 0.00005 0.00002 -0.03923 121 4YZ 0.21386 0.00000 -0.24199 0.02154 0.00008 122 16 C 1S 0.01737 0.02572 0.10054 -0.00376 0.02890 123 2S -0.00433 -0.06326 0.63340 -0.20434 -0.20212 124 2PX 0.02881 0.22952 0.24531 -0.13283 0.32593 125 2PY -0.27677 0.17630 -0.24856 -0.23394 0.09473 126 2PZ 0.02607 -0.18633 -0.01823 0.07565 -0.23185 127 3S -0.62607 -0.64830 -5.68961 0.65381 -0.96158 128 3PX -0.14735 0.23315 0.84051 -0.12322 0.41099 129 3PY -0.65988 0.15125 -2.19788 0.18112 0.30224 130 3PZ 0.16903 -0.24494 -1.97486 0.39390 -0.33840 131 4XX 0.38261 0.02206 0.14742 0.16409 -0.23943 132 4YY -0.60752 -0.04229 -0.44185 -0.44580 0.21198 133 4ZZ 0.10280 0.01679 0.14850 0.30435 -0.04862 134 4XY -0.04839 -0.21671 0.03092 -0.44358 -0.14572 135 4XZ 0.09797 0.22501 0.35905 -0.19050 0.38408 136 4YZ -0.21476 0.23306 -0.20339 0.54162 0.09554 137 17 C 1S -0.01738 0.02570 -0.10054 0.00375 0.02890 138 2S 0.00435 -0.06331 -0.63338 0.20438 -0.20211 139 2PX -0.02900 0.22949 -0.24531 0.13276 0.32594 140 2PY -0.27666 -0.17649 -0.24857 -0.23390 -0.09475 141 2PZ -0.02596 -0.18638 0.01821 -0.07563 -0.23189 142 3S 0.62651 -0.64753 5.68967 -0.65360 -0.96162 143 3PX 0.14728 0.23326 -0.84047 0.12312 0.41103 144 3PY -0.65971 -0.15182 -2.19805 0.18122 -0.30221 145 3PZ -0.16902 -0.24500 1.97469 -0.39381 -0.33850 146 4XX -0.38262 0.02181 -0.14744 -0.16403 -0.23945 147 4YY 0.60759 -0.04180 0.44187 0.44566 0.21211 148 4ZZ -0.10283 0.01663 -0.14852 -0.30426 -0.04872 149 4XY -0.04853 0.21660 0.03096 -0.44362 0.14557 150 4XZ -0.09811 0.22495 -0.35903 0.19035 0.38412 151 4YZ -0.21452 -0.23326 -0.20329 0.54173 -0.09540 152 18 H 1S 0.00003 -0.06418 0.00000 0.00000 0.01024 153 2S -0.00005 0.18124 0.00000 0.00002 -0.17268 154 19 H 1S 0.19037 -0.04257 0.15231 -0.32096 0.04701 155 2S -0.17952 0.04732 -0.67138 0.26519 0.01370 156 20 H 1S -0.19036 -0.04272 -0.15228 0.32094 0.04706 157 2S 0.17943 0.04749 0.67136 -0.26519 0.01369 158 21 H 1S 0.00003 -0.09588 0.00000 0.00000 -0.05687 159 2S -0.00007 0.19044 0.00000 0.00001 -0.12890 160 22 O 1S 0.01468 -0.04984 -0.04007 -0.02617 0.00109 161 2S 0.26072 -0.36217 -0.94377 0.06577 -0.02146 162 2PX -0.01768 -0.00627 -0.05331 0.03049 -0.04152 163 2PY -0.02374 0.07156 -0.04092 0.03661 0.04495 164 2PZ 0.01769 -0.00742 0.00701 -0.02099 0.02911 165 3S -0.82384 1.47207 3.20320 0.03516 0.05335 166 3PX 0.14447 0.21235 0.49518 -0.33387 1.16833 167 3PY -0.28280 0.22312 1.09316 -0.06632 -0.40317 168 3PZ -0.00186 -0.21684 -0.27005 0.14402 -0.74052 169 4XX 0.04761 0.43939 0.08281 -0.00745 0.12991 170 4YY -0.17844 -0.49115 0.28938 -0.16277 -0.29256 171 4ZZ 0.09567 -0.15915 -0.39873 -0.01202 0.23147 172 4XY 0.21371 -0.17143 -0.17585 -0.45719 0.72874 173 4XZ 0.04537 -0.50859 -0.22184 -0.15601 -0.27767 174 4YZ 0.02077 0.04612 0.02966 0.26814 -0.42502 175 23 O 1S -0.01465 -0.04985 0.04007 0.02617 0.00110 176 2S -0.26054 -0.36234 0.94374 -0.06573 -0.02148 177 2PX 0.01769 -0.00625 0.05331 -0.03048 -0.04153 178 2PY -0.02368 -0.07158 -0.04091 0.03661 -0.04495 179 2PZ -0.01769 -0.00745 -0.00702 0.02099 0.02911 180 3S 0.82304 1.47258 -3.20318 -0.03525 0.05336 181 3PX -0.14464 0.21221 -0.49519 0.33364 1.16837 182 3PY -0.28274 -0.22327 1.09306 -0.06634 0.40323 183 3PZ 0.00198 -0.21686 0.27023 -0.14388 -0.74050 184 4XX -0.04791 0.43937 -0.08283 0.00743 0.12988 185 4YY 0.17880 -0.49101 -0.28933 0.16274 -0.29259 186 4ZZ -0.09558 -0.15923 0.39873 0.01203 0.23158 187 4XY 0.21364 0.17165 -0.17588 -0.45707 -0.72878 188 4XZ -0.04500 -0.50859 0.22183 0.15601 -0.27773 189 4YZ 0.02084 -0.04616 0.02955 0.26809 0.42499 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01185 4.12432 1 1 C 1S 0.00194 0.03545 -0.04249 0.01060 -0.02459 2 2S -0.01621 -0.24355 -0.02641 -0.10550 0.30016 3 2PX -0.06398 -0.00055 0.00423 -0.01506 -0.03558 4 2PY 0.40656 -0.03706 0.05013 -0.00437 -0.02134 5 2PZ 0.24605 0.10812 -0.05050 0.02215 0.05305 6 3S -0.21721 -1.38539 1.17629 -0.05913 -0.98094 7 3PX -0.16124 -0.34368 0.13387 -0.01880 -0.10287 8 3PY 1.38267 -0.31123 0.32669 0.00336 -0.27403 9 3PZ 0.97340 0.63011 -0.45370 0.03589 0.48315 10 4XX -0.00476 0.24461 -0.22838 0.06160 -0.06926 11 4YY 0.64544 -0.23485 0.28345 0.04533 -0.22585 12 4ZZ -0.62295 0.15392 -0.09400 0.01963 -0.19249 13 4XY 0.13855 0.05694 -0.14538 -0.01291 0.00190 14 4XZ 0.18793 -0.05261 0.07171 0.02766 0.03250 15 4YZ -0.36670 -0.47015 0.54594 -0.00452 -0.02981 16 2 C 1S -0.00195 -0.03545 0.04250 0.01060 0.02386 17 2S 0.01620 0.24355 0.02640 -0.10544 -0.29515 18 2PX 0.06398 0.00053 -0.00423 -0.01506 0.03565 19 2PY 0.40657 -0.03705 0.05013 0.00437 -0.02156 20 2PZ -0.24604 -0.10814 0.05051 0.02215 -0.05310 21 3S 0.21733 1.38546 -1.17628 -0.05918 0.98262 22 3PX 0.16127 0.34367 -0.13383 -0.01876 0.10267 23 3PY 1.38274 -0.31121 0.32668 -0.00326 -0.27374 24 3PZ -0.97339 -0.63017 0.45371 0.03586 -0.48292 25 4XX 0.00475 -0.24461 0.22838 0.06159 0.06643 26 4YY -0.64544 0.23487 -0.28347 0.04530 0.22317 27 4ZZ 0.62294 -0.15394 0.09403 0.01962 0.18961 28 4XY 0.13851 0.05695 -0.14539 0.01290 0.00192 29 4XZ -0.18792 0.05259 -0.07171 0.02766 -0.03247 30 4YZ -0.36674 -0.47014 0.54593 0.00451 -0.02981 31 3 C 1S 0.00654 0.05214 -0.02010 0.02129 -0.00065 32 2S -0.09690 0.35703 0.32853 -0.35011 0.48978 33 2PX 0.12175 -0.00974 -0.02297 -0.00070 -0.00820 34 2PY 0.12837 0.00595 -0.09203 0.01532 -0.00362 35 2PZ -0.31020 -0.10856 0.17198 0.01097 -0.03397 36 3S -0.71212 -2.19387 0.31345 0.34428 -1.33233 37 3PX 0.58014 -0.09655 0.21532 0.02615 0.03083 38 3PY 0.20482 1.00322 -0.07224 -0.22749 0.79767 39 3PZ -1.32180 0.06934 0.12057 -0.14608 0.02954 40 4XX 0.20197 -0.04295 -0.10828 0.15654 -0.15564 41 4YY -0.06416 0.29907 -0.37344 0.12158 -0.12621 42 4ZZ -0.21659 -0.32920 0.32813 0.15167 -0.18049 43 4XY -0.24062 -0.02022 -0.00166 -0.00231 -0.00915 44 4XZ -0.06497 0.27469 -0.27251 -0.01694 0.08244 45 4YZ 0.56790 -0.01052 -0.00970 0.02035 0.01425 46 4 C 1S -0.00653 -0.05213 0.02010 0.02128 0.00022 47 2S 0.09692 -0.35705 -0.32856 -0.35015 -0.48706 48 2PX -0.12176 0.00975 0.02298 -0.00069 0.00830 49 2PY 0.12836 0.00595 -0.09202 -0.01532 -0.00342 50 2PZ 0.31021 0.10856 -0.17197 0.01096 0.03416 51 3S 0.71202 2.19380 -0.31340 0.34440 1.33310 52 3PX -0.58027 0.09656 -0.21531 0.02616 -0.03071 53 3PY 0.20473 1.00313 -0.07227 0.22754 0.79754 54 3PZ 1.32165 -0.06934 -0.12063 -0.14601 -0.02978 55 4XX -0.20197 0.04300 0.10822 0.15656 0.15413 56 4YY 0.06411 -0.29906 0.37345 0.12158 0.12449 57 4ZZ 0.21665 0.32915 -0.32808 0.15167 0.17923 58 4XY -0.24068 -0.02021 -0.00166 0.00231 -0.00900 59 4XZ 0.06493 -0.27472 0.27254 -0.01695 -0.08275 60 4YZ 0.56786 -0.01057 -0.00966 -0.02035 0.01425 61 5 H 1S 0.00507 -0.21478 0.21440 0.00762 0.02701 62 2S -0.02162 -0.06654 -0.00718 -0.00076 -0.14073 63 6 H 1S -0.00508 0.21477 -0.21440 0.00762 -0.02673 64 2S 0.02162 0.06656 0.00719 -0.00076 0.13999 65 7 H 1S 0.01990 -0.12498 0.16481 -0.01643 0.00063 66 2S -0.04839 -0.11958 -0.09070 0.10145 -0.20471 67 8 H 1S -0.01990 0.12497 -0.16483 -0.01643 -0.00040 68 2S 0.04838 0.11954 0.09067 0.10145 0.20427 69 9 C 1S 0.00079 -0.04247 0.01462 -0.00349 0.01367 70 2S -0.02984 -0.23153 -0.15362 0.15353 -0.52808 71 2PX 0.07579 -0.06199 0.06471 0.01318 0.00693 72 2PY -0.12477 0.03601 -0.03853 -0.02596 -0.00341 73 2PZ -0.08795 0.08293 -0.04310 -0.02070 0.05047 74 3S -0.15510 1.84665 -0.02730 -0.26548 1.18642 75 3PX 0.49731 -0.57171 -0.12099 0.15412 -0.62673 76 3PY -0.75719 -0.29864 -0.13932 -0.01250 -0.38952 77 3PZ -0.25186 0.29498 -0.04196 -0.08370 0.13364 78 4XX -0.18932 0.02240 -0.00562 -0.07036 0.16983 79 4YY 0.36486 0.03019 -0.00691 -0.03274 0.20703 80 4ZZ -0.18384 -0.05646 0.13579 -0.05664 0.18768 81 4XY 0.07606 -0.15435 0.18496 0.01805 -0.00119 82 4XZ 0.22096 -0.11093 0.06754 0.04177 -0.05872 83 4YZ -0.09475 0.12341 -0.17091 -0.00163 0.00198 84 10 H 1S 0.02204 -0.07026 -0.10049 0.03223 -0.12395 85 2S 0.02855 -0.04620 0.10963 -0.02982 0.03683 86 11 H 1S -0.01129 -0.01644 -0.00715 0.00451 -0.00938 87 2S -0.03330 0.02633 0.06463 -0.02362 0.18344 88 12 C 1S -0.00079 0.04246 -0.01462 -0.00350 -0.01442 89 2S 0.02983 0.23156 0.15364 0.15365 0.53274 90 2PX -0.07579 0.06199 -0.06473 0.01318 -0.00695 91 2PY -0.12478 0.03601 -0.03853 0.02595 -0.00330 92 2PZ 0.08794 -0.08292 0.04308 -0.02070 -0.05049 93 3S 0.15507 -1.84667 0.02725 -0.26557 -1.18433 94 3PX -0.49723 0.57180 0.12103 0.15411 0.62714 95 3PY -0.75720 -0.29857 -0.13930 0.01249 -0.38959 96 3PZ 0.25192 -0.29483 0.04200 -0.08369 -0.13363 97 4XX 0.18936 -0.02243 0.00561 -0.07041 -0.17281 98 4YY -0.36485 -0.03021 0.00692 -0.03280 -0.20960 99 4ZZ 0.18380 0.05649 -0.13580 -0.05669 -0.19061 100 4XY 0.07614 -0.15433 0.18497 -0.01805 -0.00114 101 4XZ -0.22096 0.11092 -0.06751 0.04178 0.05872 102 4YZ -0.09470 0.12341 -0.17091 0.00163 0.00195 103 13 H 1S 0.01129 0.01646 0.00715 0.00453 0.00969 104 2S 0.03330 -0.02636 -0.06465 -0.02360 -0.18432 105 14 H 1S -0.02203 0.07025 0.10051 0.03223 0.12424 106 2S -0.02852 0.04627 -0.10960 -0.02980 -0.03739 107 15 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00016 108 2S -0.00001 0.00001 0.00000 0.95557 -0.00067 109 2PX 0.00000 0.00000 0.00000 -0.16550 -0.00001 110 2PY 0.05140 -0.24430 -0.21414 0.00000 0.05154 111 2PZ 0.00000 -0.00002 -0.00001 0.08559 0.00001 112 3S -0.00001 -0.00005 -0.00001 -2.06868 -0.00142 113 3PX 0.00000 -0.00002 -0.00001 -0.78674 -0.00032 114 3PY 0.04749 -0.62911 -0.54778 0.00003 0.38789 115 3PZ 0.00001 -0.00004 -0.00004 0.18736 0.00032 116 4XX 0.00000 -0.00001 -0.00001 -0.59085 0.00050 117 4YY 0.00000 -0.00001 -0.00001 -0.37872 0.00057 118 4ZZ 0.00000 0.00002 0.00001 -0.54382 0.00057 119 4XY 0.03208 -0.31443 -0.27702 -0.00001 -0.11059 120 4XZ 0.00000 -0.00002 -0.00002 0.03177 0.00007 121 4YZ 0.00782 0.13881 0.12345 0.00001 0.00787 122 16 C 1S 0.00367 0.05433 0.03780 0.00128 -0.08550 123 2S 0.00776 0.11720 0.14648 0.15164 0.86100 124 2PX -0.01490 0.28905 0.27621 0.06704 0.15714 125 2PY -0.01928 0.18230 0.14679 0.04209 -0.10555 126 2PZ 0.00818 -0.16428 -0.12542 0.02322 -0.05914 127 3S -0.26708 -2.62475 -2.08932 -0.95657 -2.92167 128 3PX 0.17790 0.84817 0.76522 0.33919 1.42626 129 3PY -0.16192 -0.37608 -0.22297 0.07593 -0.59844 130 3PZ -0.15794 -1.38016 -1.23353 -0.43866 -1.69742 131 4XX 0.01334 -0.19932 -0.17157 0.01437 -0.47161 132 4YY -0.04305 0.19536 0.14086 -0.01772 -0.53046 133 4ZZ 0.02467 0.01162 -0.04004 0.01130 -0.40090 134 4XY -0.08451 -0.33238 -0.31364 0.07761 0.00809 135 4XZ -0.00131 0.36044 0.34534 0.05414 0.15233 136 4YZ 0.10922 0.27011 0.22163 -0.06954 -0.01168 137 17 C 1S -0.00367 -0.05434 -0.03780 0.00129 0.08473 138 2S -0.00776 -0.11715 -0.14645 0.15149 -0.85594 139 2PX 0.01489 -0.28905 -0.27622 0.06701 -0.15692 140 2PY -0.01928 0.18229 0.14677 -0.04211 -0.10585 141 2PZ -0.00818 0.16432 0.12545 0.02322 0.05901 142 3S 0.26703 2.62482 2.08937 -0.95601 2.92347 143 3PX -0.17789 -0.84821 -0.76523 0.33895 -1.42636 144 3PY -0.16197 -0.37622 -0.22307 -0.07606 -0.59850 145 3PZ 0.15791 1.38020 1.23355 -0.43841 1.69727 146 4XX -0.01334 0.19930 0.17156 0.01444 0.46841 147 4YY 0.04304 -0.19543 -0.14092 -0.01764 0.52765 148 4ZZ -0.02465 -0.01156 0.04009 0.01138 0.39780 149 4XY -0.08451 -0.33233 -0.31359 -0.07761 0.00821 150 4XZ 0.00130 -0.36050 -0.34540 0.05409 -0.15222 151 4YZ 0.10922 0.27011 0.22162 0.06952 -0.01166 152 18 H 1S 0.00000 0.00000 0.00000 0.24393 -0.00002 153 2S 0.00000 0.00000 0.00000 0.04120 0.00011 154 19 H 1S -0.08594 -0.13716 -0.10027 0.08417 0.01893 155 2S -0.01991 -0.20336 -0.21252 -0.07807 -0.50173 156 20 H 1S 0.08593 0.13717 0.10027 0.08415 -0.01857 157 2S 0.01992 0.20337 0.21250 -0.07796 0.50101 158 21 H 1S 0.00000 0.00000 0.00000 0.21767 0.00003 159 2S 0.00000 0.00000 0.00000 -0.05424 0.00020 160 22 O 1S -0.00818 0.00901 0.00163 -0.39389 -0.40277 161 2S -0.02820 -0.37934 -0.31926 -0.40226 -0.63410 162 2PX 0.02230 -0.01398 -0.00488 -0.04679 -0.04915 163 2PY -0.00406 0.02352 0.02236 -0.13947 -0.16611 164 2PZ -0.00995 -0.01890 -0.01592 0.04422 0.03962 165 3S 0.23020 1.26422 1.14207 4.81488 5.56316 166 3PX -0.00836 1.19524 1.04462 0.11565 0.85423 167 3PY 0.05890 0.01985 0.00981 0.97388 0.87186 168 3PZ -0.01642 -0.65573 -0.58354 -0.16607 -0.61639 169 4XX 0.00293 0.35197 0.29751 -1.26882 -1.15524 170 4YY -0.03988 -0.25958 -0.24328 -1.17542 -1.26439 171 4ZZ -0.00589 0.19255 0.14270 -1.33777 -1.38017 172 4XY -0.03955 0.36820 0.32381 -0.09146 0.14428 173 4XZ -0.03677 -0.33617 -0.30739 -0.08600 -0.24448 174 4YZ 0.02816 -0.19808 -0.16599 0.00701 -0.11724 175 23 O 1S 0.00818 -0.00901 -0.00163 -0.39382 0.40272 176 2S 0.02819 0.37936 0.31927 -0.40216 0.63389 177 2PX -0.02230 0.01398 0.00488 -0.04679 0.04935 178 2PY -0.00406 0.02352 0.02236 0.13944 -0.16608 179 2PZ 0.00996 0.01890 0.01592 0.04424 -0.03971 180 3S -0.23014 -1.26428 -1.14212 4.81396 -5.56204 181 3PX 0.00836 -1.19529 -1.04464 0.11551 -0.85424 182 3PY 0.05889 0.01976 0.00974 -0.97370 0.87128 183 3PZ 0.01641 0.65580 0.58359 -0.16610 0.61628 184 4XX -0.00292 -0.35197 -0.29751 -1.26861 1.15529 185 4YY 0.03987 0.25963 0.24332 -1.17521 1.26424 186 4ZZ 0.00589 -0.19261 -0.14276 -1.33753 1.38011 187 4XY -0.03955 0.36817 0.32377 0.09150 0.14404 188 4XZ 0.03676 0.33623 0.30745 -0.08595 0.24418 189 4YZ 0.02816 -0.19803 -0.16594 -0.00701 -0.11707 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19026 0.18105 -0.13468 0.18639 -0.20255 2 2S 1.30219 -0.98148 0.76665 -0.99217 1.24537 3 2PX 0.01597 0.02948 0.00633 -0.02436 0.02510 4 2PY 0.05781 -0.05010 0.03795 -0.02343 -0.15015 5 2PZ -0.00258 -0.11868 0.06640 -0.06851 0.03161 6 3S 0.42994 -0.86327 0.39940 -0.65951 0.31034 7 3PX -0.04795 -0.03734 -0.01642 0.04630 -0.23234 8 3PY -0.06423 0.04973 0.01278 -0.00358 0.07478 9 3PZ 0.06375 0.23147 -0.07157 0.11531 0.35730 10 4XX -0.74212 0.69634 -0.51564 0.70828 -0.78062 11 4YY -0.70143 0.61146 -0.47297 0.63267 -0.97494 12 4ZZ -0.76210 0.75274 -0.54279 0.71384 -0.76651 13 4XY -0.00399 -0.02520 -0.00236 0.01240 -0.02200 14 4XZ 0.01006 -0.01211 0.02128 -0.03392 -0.00279 15 4YZ -0.00251 0.04905 -0.01557 -0.00420 -0.01323 16 2 C 1S -0.19036 0.18103 -0.13467 0.18654 0.20245 17 2S 1.30344 -0.98130 0.76660 -0.99310 -1.24488 18 2PX 0.01583 0.02948 0.00634 -0.02438 -0.02510 19 2PY -0.05772 0.05012 -0.03796 0.02332 -0.15015 20 2PZ -0.00236 -0.11867 0.06638 -0.06854 -0.03159 21 3S 0.42576 -0.86348 0.39955 -0.66016 -0.31010 22 3PX -0.04841 -0.03739 -0.01643 0.04639 0.23230 23 3PY 0.06543 -0.04968 -0.01282 0.00374 0.07477 24 3PZ 0.06583 0.23165 -0.07162 0.11526 -0.35734 25 4XX -0.74240 0.69626 -0.51562 0.70888 0.78026 26 4YY -0.70238 0.61133 -0.47293 0.63341 0.97463 27 4ZZ -0.76289 0.75262 -0.54276 0.71443 0.76617 28 4XY 0.00399 0.02520 0.00237 -0.01241 -0.02198 29 4XZ 0.01019 -0.01209 0.02128 -0.03392 0.00280 30 4YZ 0.00264 -0.04905 0.01556 0.00418 -0.01325 31 3 C 1S -0.10300 -0.11084 0.00691 0.03339 0.19970 32 2S 0.63146 0.56292 -0.06311 -0.05373 -0.75235 33 2PX 0.02046 0.05659 0.00892 0.00105 -0.02358 34 2PY -0.04703 0.03488 -0.02492 0.01995 -0.05242 35 2PZ 0.05379 -0.12198 0.04170 -0.05467 -0.08300 36 3S 0.21810 0.58964 -0.18212 -0.07795 -1.41516 37 3PX 0.02612 -0.18217 -0.07260 0.08901 -0.07504 38 3PY -0.01437 -0.05883 -0.00183 0.01339 0.65989 39 3PZ -0.05909 0.21458 0.05950 0.09836 -0.04531 40 4XX -0.35777 -0.33484 0.04019 0.04449 0.69423 41 4YY -0.40577 -0.44939 0.03329 0.12006 0.64318 42 4ZZ -0.28560 -0.45924 0.10194 0.00878 0.55261 43 4XY -0.03070 -0.04266 0.02454 -0.02966 0.02059 44 4XZ -0.07323 -0.01763 -0.01907 -0.00583 0.10662 45 4YZ -0.00651 0.11336 -0.04781 0.03085 0.03355 46 4 C 1S -0.10300 -0.11084 0.00691 0.03327 -0.19976 47 2S 0.63353 0.56303 -0.06320 -0.05319 0.75263 48 2PX 0.02042 0.05660 0.00892 0.00104 0.02357 49 2PY 0.04704 -0.03488 0.02492 -0.01997 -0.05243 50 2PZ 0.05365 -0.12200 0.04171 -0.05460 0.08302 51 3S 0.21248 0.58930 -0.18195 -0.07741 1.41545 52 3PX 0.02627 -0.18217 -0.07259 0.08902 0.07499 53 3PY 0.01100 0.05864 0.00196 -0.01322 0.65994 54 3PZ -0.05894 0.21453 0.05949 0.09839 0.04531 55 4XX -0.35842 -0.33487 0.04023 0.04405 -0.69441 56 4YY -0.40630 -0.44941 0.03331 0.11967 -0.64342 57 4ZZ -0.28638 -0.45930 0.10198 0.00843 -0.55281 58 4XY 0.03075 0.04268 -0.02453 0.02965 0.02057 59 4XZ -0.07289 -0.01760 -0.01909 -0.00586 -0.10661 60 4YZ 0.00645 -0.11337 0.04780 -0.03079 0.03356 61 5 H 1S 0.07588 -0.05786 0.06029 -0.08988 0.04493 62 2S -0.19351 0.08325 -0.09693 0.16674 -0.26640 63 6 H 1S 0.07599 -0.05785 0.06028 -0.08992 -0.04487 64 2S -0.19412 0.08318 -0.09692 0.16688 0.26632 65 7 H 1S 0.05964 0.04749 0.00785 -0.02036 -0.08242 66 2S -0.08655 -0.12400 0.01696 0.03337 -0.05231 67 8 H 1S 0.05964 0.04750 0.00785 -0.02032 0.08245 68 2S -0.08741 -0.12405 0.01700 0.03335 0.05227 69 9 C 1S -0.16668 -0.27397 -0.01258 0.03686 0.14551 70 2S 1.05972 1.43494 0.08054 -0.21205 -0.92155 71 2PX -0.00380 0.02895 0.00403 -0.03260 -0.03210 72 2PY -0.02773 -0.00366 -0.00605 0.00003 -0.04599 73 2PZ -0.00022 -0.01929 0.01524 -0.02700 0.00132 74 3S 0.44918 1.16023 0.14629 -0.11267 -0.17941 75 3PX 0.08803 -0.06493 -0.03723 0.07537 -0.10583 76 3PY 0.03908 0.08215 0.05329 -0.01178 -0.05406 77 3PZ -0.04865 0.02890 -0.03540 0.11947 0.31030 78 4XX -0.67088 -1.04078 -0.04515 0.13874 0.58030 79 4YY -0.57924 -0.90594 -0.04674 0.13136 0.66264 80 4ZZ -0.66545 -1.02846 -0.05429 0.14431 0.54400 81 4XY -0.00558 -0.02546 -0.00111 0.01230 0.02343 82 4XZ -0.00013 -0.03210 0.01159 -0.01205 0.02701 83 4YZ 0.00893 0.00800 0.00244 -0.00569 -0.03007 84 10 H 1S 0.06666 0.07179 -0.00421 0.00008 -0.02483 85 2S -0.15161 -0.27593 -0.06137 0.13373 0.20279 86 11 H 1S 0.06815 0.08771 -0.00117 -0.02110 -0.08579 87 2S -0.19262 -0.25765 0.00882 -0.04888 0.15907 88 12 C 1S -0.16662 -0.27397 -0.01260 0.03687 -0.14552 89 2S 1.05743 1.43483 0.08077 -0.21215 0.92156 90 2PX -0.00377 0.02894 0.00403 -0.03259 0.03210 91 2PY 0.02774 0.00366 0.00605 -0.00004 -0.04600 92 2PZ 0.00000 -0.01928 0.01523 -0.02699 -0.00130 93 3S 0.45420 1.16045 0.14613 -0.11274 0.17935 94 3PX 0.08535 -0.06496 -0.03714 0.07524 0.10587 95 3PY -0.03740 -0.08209 -0.05340 0.01187 -0.05406 96 3PZ -0.04813 0.02900 -0.03548 0.11940 -0.31032 97 4XX -0.67013 -1.04073 -0.04527 0.13878 -0.58030 98 4YY -0.57833 -0.90589 -0.04687 0.13139 -0.66264 99 4ZZ -0.66464 -1.02843 -0.05440 0.14436 -0.54400 100 4XY 0.00557 0.02543 0.00111 -0.01229 0.02347 101 4XZ -0.00038 -0.03212 0.01160 -0.01209 -0.02703 102 4YZ -0.00895 -0.00802 -0.00244 0.00568 -0.03006 103 13 H 1S 0.06812 0.08768 -0.00114 -0.02107 0.08581 104 2S -0.19182 -0.25765 0.00877 -0.04883 -0.15906 105 14 H 1S 0.06612 0.07179 -0.00419 0.00005 0.02483 106 2S -0.15147 -0.27590 -0.06142 0.13374 -0.20281 107 15 C 1S 0.06786 -0.06138 -0.42862 -0.17070 0.00005 108 2S -0.26749 0.31234 2.39259 1.13140 -0.00033 109 2PX -0.01373 -0.00849 -0.14973 -0.07004 0.00002 110 2PY -0.00011 0.00000 0.00000 0.00000 -0.00601 111 2PZ 0.00851 -0.01773 0.07126 0.00905 0.00000 112 3S -0.74309 0.52694 2.26345 0.82185 -0.00028 113 3PX -0.18674 0.12176 0.01981 -0.02611 -0.00001 114 3PY -0.00081 -0.00004 0.00003 -0.00008 -0.17735 115 3PZ 0.13632 0.02832 -0.14156 0.17694 -0.00007 116 4XX 0.20195 -0.22607 -1.67873 -0.75750 0.00022 117 4YY 0.24020 -0.23776 -1.86088 -0.78517 0.00023 118 4ZZ 0.23530 -0.22892 -1.60922 -0.67916 0.00020 119 4XY 0.00023 0.00001 -0.00001 0.00001 0.03134 120 4XZ 0.03820 -0.01921 0.03401 0.05071 -0.00001 121 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.01150 122 16 C 1S -0.18288 0.10057 0.09058 -0.27586 -0.12012 123 2S 1.20620 -0.54853 -0.32795 1.45178 0.95829 124 2PX 0.05540 -0.00614 -0.00601 0.02186 0.01402 125 2PY 0.07581 -0.05435 0.01796 0.04590 -0.08732 126 2PZ -0.02613 -0.00176 0.03049 -0.09477 -0.02031 127 3S 0.36006 -0.35432 -0.20597 1.13169 0.45469 128 3PX 0.00511 -0.20486 0.06664 0.03526 -0.26318 129 3PY -0.02632 0.09969 -0.20193 -0.04243 -0.02995 130 3PZ -0.07529 0.15671 -0.12828 0.19989 -0.05434 131 4XX -0.75655 0.37134 0.27083 -1.08552 -0.58634 132 4YY -0.66392 0.34402 0.26057 -0.94523 -0.65214 133 4ZZ -0.73826 0.40173 0.32022 -1.06048 -0.53398 134 4XY -0.02146 0.03175 0.01096 -0.03349 -0.03561 135 4XZ 0.03261 -0.05196 0.02880 0.05812 0.01301 136 4YZ -0.00117 -0.01905 0.02273 -0.00513 0.00503 137 17 C 1S -0.18322 0.10057 0.09059 -0.27579 0.12028 138 2S 1.20967 -0.54844 -0.32804 1.45123 -0.95910 139 2PX 0.05604 -0.00612 -0.00602 0.02186 -0.01403 140 2PY -0.07539 0.05436 -0.01797 -0.04594 -0.08730 141 2PZ -0.02637 -0.00177 0.03050 -0.09478 0.02036 142 3S 0.34787 -0.35501 -0.20570 1.13128 -0.45537 143 3PX 0.01109 -0.20452 0.06650 0.03548 0.26318 144 3PY 0.02882 -0.09960 0.20188 0.04238 -0.02998 145 3PZ -0.08242 0.15636 -0.12810 0.19990 0.05419 146 4XX -0.75846 0.37128 0.27088 -1.08519 0.58697 147 4YY -0.66604 0.34399 0.26063 -0.94486 0.65267 148 4ZZ -0.73987 0.40171 0.32026 -1.06018 0.53457 149 4XY 0.02143 -0.03175 -0.01097 0.03346 -0.03563 150 4XZ 0.03324 -0.05194 0.02879 0.05812 -0.01304 151 4YZ 0.00122 0.01904 -0.02274 0.00515 0.00504 152 18 H 1S 0.00293 -0.00864 0.09799 0.01490 0.00000 153 2S 0.05663 -0.11187 -0.43833 -0.26354 0.00008 154 19 H 1S 0.08548 -0.01537 -0.08031 0.09934 0.05364 155 2S -0.17784 0.25296 -0.01531 -0.23748 -0.12468 156 20 H 1S 0.08554 -0.01538 -0.08031 0.09932 -0.05368 157 2S -0.17993 0.25288 -0.01525 -0.23739 0.12479 158 21 H 1S 0.02022 0.01060 0.05892 0.05652 -0.00001 159 2S 0.08296 -0.03975 -0.53081 -0.14941 0.00004 160 22 O 1S -0.02984 0.02761 0.08772 0.05968 0.09831 161 2S -0.07585 0.07153 -0.03067 0.03480 0.08387 162 2PX 0.04514 -0.03053 -0.04021 0.03319 0.03980 163 2PY -0.01065 0.00974 0.06794 0.05895 0.05575 164 2PZ -0.01371 0.00787 0.01264 -0.02925 -0.01994 165 3S 0.51188 -0.50832 -0.92886 -0.87304 -1.11621 166 3PX 0.01266 -0.04619 -0.04693 -0.07126 -0.00072 167 3PY 0.16834 -0.13674 0.07223 -0.02226 -0.12708 168 3PZ -0.07367 0.05813 0.05940 -0.04045 0.01701 169 4XX -0.04337 0.05041 0.32255 0.29646 0.36362 170 4YY -0.09248 0.09553 0.51929 0.26088 0.33351 171 4ZZ -0.06629 0.06980 0.22711 0.23763 0.36651 172 4XY 0.04576 -0.04979 -0.18209 -0.03608 0.02553 173 4XZ -0.08172 0.05308 -0.02575 -0.12288 -0.04390 174 4YZ -0.04614 0.03490 0.07193 -0.03689 -0.02138 175 23 O 1S -0.03151 0.02753 0.08776 0.05959 -0.09836 176 2S -0.07849 0.07139 -0.03060 0.03471 -0.08392 177 2PX 0.04494 -0.03055 -0.04020 0.03315 -0.03982 178 2PY 0.01134 -0.00971 -0.06795 -0.05890 0.05578 179 2PZ -0.01355 0.00788 0.01263 -0.02924 0.01997 180 3S 0.53501 -0.50712 -0.92939 -0.87198 1.11689 181 3PX 0.01621 -0.04600 -0.04701 -0.07120 0.00078 182 3PY -0.17194 0.13655 -0.07215 0.02213 -0.12712 183 3PZ -0.07626 0.05801 0.05944 -0.04050 -0.01701 184 4XX -0.04817 0.05017 0.32266 0.29614 -0.36382 185 4YY -0.09773 0.09527 0.51942 0.26056 -0.33369 186 4ZZ -0.07199 0.06951 0.22722 0.23731 -0.36669 187 4XY -0.04635 0.04975 0.18211 0.03611 0.02550 188 4XZ -0.08273 0.05304 -0.02571 -0.12287 0.04397 189 4YZ 0.04662 -0.03487 -0.07190 0.03689 -0.02140 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01481 -0.22773 -0.18752 -0.02363 2 2S -0.07476 1.10178 0.87609 0.19527 3 2PX 0.03170 -0.02201 -0.00767 -0.03082 4 2PY -0.08348 -0.08455 -0.07766 0.04057 5 2PZ -0.11331 0.12293 0.10412 0.02169 6 3S -0.55743 2.39787 1.65074 2.53662 7 3PX -0.04401 0.12173 0.00210 0.46807 8 3PY 0.08337 0.40542 0.52391 0.14019 9 3PZ 0.18044 -0.68163 -0.22427 -1.21910 10 4XX 0.06736 -0.82489 -0.66258 -0.08833 11 4YY 0.09242 -1.03231 -0.86147 -0.19232 12 4ZZ 0.16982 -0.87011 -0.71323 -0.20341 13 4XY -0.02653 0.03946 -0.02522 0.04575 14 4XZ -0.03535 0.02943 0.03318 0.02865 15 4YZ 0.13440 -0.09299 -0.08396 -0.13414 16 2 C 1S 0.01476 0.22768 0.18754 0.02365 17 2S -0.07447 -1.10158 -0.87614 -0.19534 18 2PX 0.03169 0.02200 0.00766 0.03083 19 2PY 0.08352 -0.08454 -0.07766 0.04055 20 2PZ -0.11329 -0.12291 -0.10414 -0.02171 21 3S -0.55714 -2.39765 -1.65088 -2.53672 22 3PX -0.04400 -0.12167 -0.00209 -0.46806 23 3PY -0.08342 0.40537 0.52391 0.14021 24 3PZ 0.18040 0.68155 0.22436 1.21922 25 4XX 0.06716 0.82471 0.66264 0.08842 26 4YY 0.09218 1.03216 0.86152 0.19239 27 4ZZ 0.16961 0.86994 0.71328 0.20348 28 4XY 0.02652 0.03948 -0.02521 0.04574 29 4XZ -0.03533 -0.02943 -0.03319 -0.02864 30 4YZ -0.13440 -0.09300 -0.08396 -0.13414 31 3 C 1S -0.32495 -0.08611 -0.02301 -0.39277 32 2S 1.72559 0.30521 0.55054 0.87380 33 2PX 0.00028 0.02470 0.00170 0.04533 34 2PY 0.10204 0.06428 0.03232 0.21923 35 2PZ -0.01356 -0.08249 -0.04367 -0.00577 36 3S 2.16773 0.90257 0.12154 5.51927 37 3PX -0.01950 -0.15429 0.31104 -0.05238 38 3PY -0.23905 -0.30462 -0.00223 -2.02331 39 3PZ -0.10250 0.27106 -0.03781 0.03698 40 4XX -1.23480 -0.21727 -0.24288 -1.19477 41 4YY -1.24401 -0.31273 -0.19381 -1.21158 42 4ZZ -1.34425 -0.40330 -0.32826 -1.30170 43 4XY 0.03540 -0.04847 -0.05221 0.04596 44 4XZ 0.10946 -0.03196 0.03954 0.05686 45 4YZ 0.01718 0.10897 0.02983 0.00119 46 4 C 1S -0.32493 0.08607 0.02299 0.39277 47 2S 1.72554 -0.30507 -0.55043 -0.87381 48 2PX 0.00028 -0.02470 -0.00169 -0.04534 49 2PY -0.10204 0.06428 0.03231 0.21923 50 2PZ -0.01359 0.08250 0.04367 0.00578 51 3S 2.16766 -0.90240 -0.12141 -5.51908 52 3PX -0.01951 0.15425 -0.31105 0.05241 53 3PY 0.23902 -0.30468 -0.00218 -2.02321 54 3PZ -0.10246 -0.27116 0.03782 -0.03709 55 4XX -1.23474 0.21715 0.24281 1.19478 56 4YY -1.24396 0.31257 0.19374 1.21158 57 4ZZ -1.34422 0.40320 0.32816 1.30167 58 4XY -0.03541 -0.04848 -0.05220 0.04595 59 4XZ 0.10947 0.03196 -0.03955 -0.05686 60 4YZ -0.01719 0.10896 0.02981 0.00118 61 5 H 1S 0.02602 0.05786 0.05290 0.00953 62 2S 0.00586 -0.03002 -0.10347 0.20091 63 6 H 1S 0.02603 -0.05783 -0.05291 -0.00955 64 2S 0.00582 0.03002 0.10347 -0.20094 65 7 H 1S 0.06098 0.02979 0.02733 0.05776 66 2S -0.29864 -0.01817 -0.01171 0.08154 67 8 H 1S 0.06098 -0.02979 -0.02733 -0.05775 68 2S -0.29865 0.01809 0.01171 -0.08151 69 9 C 1S 0.15488 -0.29140 0.11660 0.17101 70 2S -0.79109 1.32781 -0.58129 -0.43149 71 2PX -0.05393 0.05424 -0.04242 0.02025 72 2PY 0.02485 0.05015 -0.01611 0.00945 73 2PZ 0.05704 -0.03210 0.00605 0.00108 74 3S -1.21258 2.29868 -1.01375 -3.92817 75 3PX 0.17613 -0.15608 0.15130 0.65359 76 3PY -0.10619 -0.32366 0.04779 0.64189 77 3PZ -0.15416 -0.00268 0.05634 -0.74963 78 4XX 0.63456 -1.02470 0.43296 0.51979 79 4YY 0.53343 -1.17944 0.50573 0.59561 80 4ZZ 0.65536 -1.01246 0.42345 0.54991 81 4XY -0.08111 0.00041 -0.03830 -0.09694 82 4XZ -0.08050 -0.02239 -0.03039 -0.06909 83 4YZ 0.07658 -0.02102 -0.00168 0.09884 84 10 H 1S -0.01555 -0.01870 0.01554 0.11008 85 2S 0.16935 -0.32373 0.21106 0.09260 86 11 H 1S -0.00549 0.02203 -0.00317 0.13584 87 2S 0.14800 -0.27657 0.04652 0.15717 88 12 C 1S 0.15488 0.29140 -0.11661 -0.17101 89 2S -0.79109 -1.32781 0.58138 0.43147 90 2PX -0.05395 -0.05424 0.04242 -0.02024 91 2PY -0.02485 0.05014 -0.01610 0.00946 92 2PZ 0.05703 0.03211 -0.00605 -0.00108 93 3S -1.21248 -2.29873 1.01382 3.92806 94 3PX 0.17616 0.15608 -0.15126 -0.65374 95 3PY 0.10621 -0.32362 0.04775 0.64187 96 3PZ -0.15410 0.00267 -0.05636 0.74944 97 4XX 0.63459 1.02469 -0.43304 -0.51975 98 4YY 0.53344 1.17943 -0.50578 -0.59560 99 4ZZ 0.65532 1.01247 -0.42351 -0.54990 100 4XY 0.08113 0.00040 -0.03829 -0.09695 101 4XZ -0.08050 0.02239 0.03037 0.06909 102 4YZ -0.07655 -0.02104 -0.00167 0.09882 103 13 H 1S -0.00551 -0.02201 0.00317 -0.13586 104 2S 0.14800 0.27661 -0.04657 -0.15713 105 14 H 1S -0.01554 0.01870 -0.01553 -0.11006 106 2S 0.16933 0.32371 -0.21108 -0.09265 107 15 C 1S -0.04514 0.00001 0.00000 0.00000 108 2S 0.21429 -0.00007 0.00001 0.00001 109 2PX -0.05543 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00105 0.02509 -0.05382 111 2PZ 0.00666 0.00001 0.00000 0.00000 112 3S -0.03228 -0.00011 -0.00004 -0.00001 113 3PX -0.02953 -0.00003 -0.00001 0.00000 114 3PY 0.00001 -0.06124 0.10476 -0.04680 115 3PZ 0.10199 -0.00004 0.00001 0.00001 116 4XX -0.18200 0.00004 0.00000 0.00000 117 4YY -0.15439 0.00005 0.00000 0.00000 118 4ZZ -0.17168 0.00003 0.00000 0.00000 119 4XY -0.00001 -0.00814 -0.02062 0.02148 120 4XZ -0.00265 -0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.01136 -0.00286 -0.00294 122 16 C 1S 0.03357 -0.04654 0.31062 -0.18580 123 2S 0.05315 0.23150 -1.25870 0.07131 124 2PX 0.01412 -0.00468 0.00586 -0.07541 125 2PY 0.01683 -0.02112 0.14752 -0.04652 126 2PZ 0.00967 0.02965 0.10664 -0.04508 127 3S -0.59260 0.11298 -3.68949 4.80606 128 3PX 0.01177 0.53492 0.13458 -0.43911 129 3PY 0.09407 -0.21269 -0.93522 1.07429 130 3PZ -0.24083 -0.51681 -0.73565 1.72951 131 4XX 0.03744 -0.17779 1.10337 -0.39264 132 4YY 0.07343 -0.23334 1.31689 -0.58797 133 4ZZ 0.07166 -0.17545 1.09339 -0.47056 134 4XY 0.02966 -0.01088 -0.00411 0.00300 135 4XZ -0.01268 0.05355 -0.02105 -0.01954 136 4YZ 0.01694 0.02537 -0.05676 0.02250 137 17 C 1S 0.03356 0.04664 -0.31064 0.18577 138 2S 0.05321 -0.23188 1.25877 -0.07117 139 2PX 0.01410 0.00469 -0.00586 0.07539 140 2PY -0.01683 -0.02112 0.14752 -0.04653 141 2PZ 0.00967 -0.02963 -0.10662 0.04506 142 3S -0.59238 -0.11356 3.68961 -4.80603 143 3PX 0.01162 -0.53493 -0.13454 0.43915 144 3PY -0.09405 -0.21275 -0.93527 1.07444 145 3PZ -0.24075 0.51668 0.73554 -1.72947 146 4XX 0.03740 0.17813 -1.10343 0.39251 147 4YY 0.07337 0.23365 -1.31693 0.58787 148 4ZZ 0.07162 0.17581 -1.09346 0.47044 149 4XY -0.02966 -0.01088 -0.00411 0.00300 150 4XZ -0.01269 -0.05357 0.02105 0.01955 151 4YZ -0.01694 0.02537 -0.05679 0.02250 152 18 H 1S 0.01821 0.00001 0.00000 0.00000 153 2S -0.07045 0.00003 0.00000 0.00000 154 19 H 1S 0.02198 -0.08373 -0.05169 -0.00399 155 2S -0.00228 -0.33546 0.08724 0.23155 156 20 H 1S 0.02199 0.08370 0.05169 0.00399 157 2S -0.00229 0.33556 -0.08730 -0.23160 158 21 H 1S 0.04392 0.00000 0.00000 0.00000 159 2S -0.00085 0.00000 0.00000 0.00000 160 22 O 1S -0.05016 0.00614 -0.07061 0.14314 161 2S -0.11592 -0.04408 -0.10896 0.38785 162 2PX -0.01285 0.02065 -0.03438 0.04987 163 2PY -0.01934 0.01530 -0.04153 0.05879 164 2PZ 0.01893 0.00465 0.03697 -0.02492 165 3S 0.80778 0.22500 1.35913 -2.85322 166 3PX 0.10602 0.10676 0.14819 -0.66252 167 3PY 0.15821 0.03395 0.16458 -0.41689 168 3PZ -0.09111 -0.11114 -0.05956 0.29676 169 4XX -0.14937 0.06120 -0.26271 0.37545 170 4YY -0.12370 0.02439 -0.25068 0.46335 171 4ZZ -0.18366 0.04002 -0.27996 0.50518 172 4XY -0.01555 0.02519 -0.05487 -0.03118 173 4XZ -0.01552 -0.02931 0.11928 0.01064 174 4YZ 0.00833 -0.02746 0.03854 0.01413 175 23 O 1S -0.05013 -0.00618 0.07061 -0.14314 176 2S -0.11587 0.04402 0.10895 -0.38787 177 2PX -0.01284 -0.02067 0.03438 -0.04986 178 2PY 0.01933 0.01532 -0.04153 0.05878 179 2PZ 0.01893 -0.00464 -0.03698 0.02493 180 3S 0.80732 -0.22445 -1.35906 2.85334 181 3PX 0.10594 -0.10670 -0.14820 0.66254 182 3PY -0.15815 0.03385 0.16453 -0.41686 183 3PZ -0.09108 0.11115 0.05960 -0.29687 184 4XX -0.14927 -0.06133 0.26269 -0.37545 185 4YY -0.12359 -0.02449 0.25066 -0.46337 186 4ZZ -0.18355 -0.04015 0.27995 -0.50518 187 4XY 0.01556 0.02518 -0.05486 -0.03118 188 4XZ -0.01550 0.02934 -0.11929 -0.01067 189 4YZ -0.00833 -0.02748 0.03854 0.01415 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX -0.00140 0.00252 0.35515 4 2PY 0.00097 0.00036 -0.00138 0.41443 5 2PZ -0.00131 -0.00543 -0.03125 0.00023 0.40211 6 3S -0.15830 0.24228 0.00291 0.01317 0.04226 7 3PX 0.00113 -0.00315 0.21933 -0.01073 0.03527 8 3PY 0.00251 -0.01345 -0.02697 0.13648 -0.00083 9 3PZ -0.00982 0.03047 0.04209 -0.01216 0.12272 10 4XX -0.01240 -0.01304 0.00071 -0.00285 0.00347 11 4YY -0.01693 -0.00310 0.00128 0.01322 0.00403 12 4ZZ -0.01781 -0.00166 -0.00664 -0.01342 -0.00166 13 4XY -0.00134 0.00254 -0.00125 -0.00159 0.00728 14 4XZ 0.00350 -0.00743 -0.00287 0.00739 -0.00687 15 4YZ 0.00175 -0.00281 0.00873 0.00073 -0.01435 16 2 C 1S 0.01657 -0.03200 -0.00531 -0.07761 -0.00241 17 2S -0.03200 0.05429 0.00509 0.16009 0.00890 18 2PX -0.00531 0.00508 0.15913 0.00476 0.06115 19 2PY 0.07761 -0.16009 -0.00478 -0.31360 -0.00717 20 2PZ -0.00241 0.00889 0.06114 0.00715 0.03632 21 3S -0.00528 0.03319 0.06256 0.12723 -0.01566 22 3PX -0.00336 0.00532 0.10963 -0.00900 0.03494 23 3PY 0.01369 -0.04242 -0.01074 -0.09233 -0.00475 24 3PZ 0.00238 -0.01064 0.02031 0.02058 0.04579 25 4XX 0.00227 -0.00499 -0.00125 -0.00696 0.00063 26 4YY -0.00698 0.01226 -0.00003 0.00598 -0.00110 27 4ZZ 0.00297 -0.00672 -0.00035 -0.01109 -0.00035 28 4XY -0.00005 0.00010 -0.01330 0.00062 0.00048 29 4XZ -0.00043 0.00120 0.00055 0.00204 0.00042 30 4YZ 0.00025 0.00026 0.00001 0.00122 -0.01310 31 3 C 1S -0.00341 0.00805 0.00518 0.01241 -0.00307 32 2S 0.00799 -0.01931 -0.01249 -0.03302 0.00919 33 2PX -0.00013 -0.00050 -0.02109 -0.00143 -0.00883 34 2PY -0.01143 0.02691 0.00683 0.03368 -0.00518 35 2PZ 0.00945 -0.03038 -0.01521 -0.03576 0.01473 36 3S 0.00706 -0.01922 -0.03005 -0.02491 0.04787 37 3PX -0.00155 0.00071 -0.03301 0.01268 -0.01350 38 3PY -0.00344 0.00954 0.01632 -0.00508 -0.00176 39 3PZ 0.00614 -0.01691 -0.02828 -0.02794 0.01867 40 4XX 0.00018 -0.00032 0.00004 -0.00146 0.00054 41 4YY -0.00185 0.00428 -0.00018 0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 0.00229 -0.00349 0.00131 43 4XY -0.00017 0.00048 -0.00264 0.00132 -0.00153 44 4XZ -0.00043 0.00068 0.00707 0.00076 0.00333 45 4YZ 0.00123 -0.00226 -0.00037 -0.00717 0.00061 46 4 C 1S 0.01820 -0.03656 -0.01017 0.03660 0.07344 47 2S -0.03388 0.06338 0.01982 -0.07636 -0.14774 48 2PX 0.01248 -0.02889 0.18249 0.00836 0.12422 49 2PY -0.03914 0.07809 -0.00828 -0.05065 -0.15363 50 2PZ -0.06920 0.14402 0.15743 -0.15690 -0.18245 51 3S -0.01204 0.03990 0.00231 -0.05279 -0.16228 52 3PX -0.00123 0.00105 0.13404 -0.00031 0.05751 53 3PY -0.01122 0.02913 -0.01795 -0.00610 -0.06277 54 3PZ -0.01450 0.03846 0.08769 -0.07191 -0.04942 55 4XX 0.00275 -0.00570 -0.00647 0.00276 0.00709 56 4YY 0.00162 -0.00337 -0.00018 0.01232 0.00173 57 4ZZ -0.00434 0.00759 0.00511 -0.00900 0.00395 58 4XY 0.00115 -0.00233 0.00459 -0.00024 0.00387 59 4XZ 0.00133 -0.00236 0.01200 0.00174 0.00221 60 4YZ -0.00435 0.00871 0.00393 0.00305 -0.00980 61 5 H 1S -0.06047 0.11437 -0.10769 -0.13133 0.20428 62 2S -0.01307 0.02613 -0.10363 -0.11575 0.18744 63 6 H 1S 0.01228 -0.02561 0.00302 -0.04307 -0.02281 64 2S 0.01413 -0.02480 0.01688 -0.08410 -0.04848 65 7 H 1S -0.00834 0.01854 0.00155 0.03521 -0.00164 66 2S -0.01169 0.02553 -0.00347 0.06911 -0.01169 67 8 H 1S 0.01202 -0.02505 0.00096 0.03529 0.02659 68 2S 0.01331 -0.02557 0.00976 0.07177 0.04540 69 9 C 1S -0.00268 0.00518 0.00449 0.00369 -0.00385 70 2S 0.00477 -0.00902 -0.01317 -0.00692 0.00530 71 2PX -0.00575 0.00900 0.01475 0.01711 -0.00024 72 2PY -0.00391 0.00924 -0.01092 -0.01170 -0.02808 73 2PZ 0.00545 -0.01011 -0.01766 -0.01848 -0.00079 74 3S 0.01276 -0.02471 -0.01193 -0.02744 0.02149 75 3PX -0.00401 0.00652 0.00233 0.02113 0.00157 76 3PY -0.00322 0.00783 -0.02237 -0.00753 -0.02812 77 3PZ 0.00300 -0.00543 0.00004 -0.01412 0.00024 78 4XX -0.00003 0.00016 0.00104 -0.00096 0.00004 79 4YY -0.00013 0.00028 -0.00171 0.00189 0.00034 80 4ZZ -0.00007 -0.00015 0.00005 -0.00125 -0.00056 81 4XY 0.00012 -0.00054 0.00063 -0.00033 0.00079 82 4XZ -0.00034 0.00061 0.00073 0.00126 0.00051 83 4YZ -0.00016 0.00069 0.00022 -0.00093 -0.00099 84 10 H 1S -0.00054 0.00024 -0.00220 0.00239 -0.00167 85 2S -0.00112 0.00004 0.00424 0.00404 0.00328 86 11 H 1S -0.00129 0.00194 0.00672 -0.00025 -0.00058 87 2S -0.00201 0.00358 0.02593 -0.00482 0.00549 88 12 C 1S -0.00306 0.00583 0.00800 -0.00177 -0.01006 89 2S 0.00645 -0.01548 -0.01868 0.00610 0.02653 90 2PX -0.00664 0.01796 -0.01459 -0.00155 -0.04034 91 2PY -0.00144 0.00334 0.00706 0.00385 -0.00504 92 2PZ 0.01299 -0.03365 -0.02312 0.01220 0.03950 93 3S 0.00807 -0.01543 -0.07165 -0.00864 0.03254 94 3PX -0.00507 0.01254 -0.00726 0.01112 -0.03982 95 3PY -0.00350 0.00783 0.01742 0.00438 -0.01673 96 3PZ 0.00772 -0.01716 -0.00500 0.00144 0.02930 97 4XX 0.00040 -0.00111 -0.00870 0.00081 -0.00240 98 4YY 0.00066 -0.00161 -0.00031 0.00172 0.00373 99 4ZZ -0.00193 0.00383 0.00968 -0.00408 -0.00456 100 4XY 0.00036 -0.00095 0.00075 0.00158 0.00273 101 4XZ 0.00028 -0.00057 -0.00042 0.00099 0.00335 102 4YZ -0.00043 0.00131 -0.00132 -0.00070 -0.00275 103 13 H 1S 0.00146 -0.00211 -0.03905 0.00247 -0.01315 104 2S 0.00149 -0.00233 -0.03687 -0.00133 -0.01424 105 14 H 1S -0.00765 0.01861 0.02815 -0.01506 -0.01740 106 2S -0.01117 0.02682 0.07205 -0.02255 -0.02836 107 15 C 1S -0.00021 0.00037 -0.00255 0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 -0.00231 0.00345 109 2PX 0.00019 0.00090 0.00184 -0.00183 -0.00043 110 2PY -0.00002 -0.00104 0.01261 -0.00063 0.00513 111 2PZ 0.00044 0.00038 0.00406 0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 -0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 0.00074 -0.00664 114 3PY 0.00013 -0.00005 0.01587 -0.00148 0.00357 115 3PZ 0.00020 -0.00051 0.00433 0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 0.00004 -0.00036 119 4XY 0.00002 0.00011 -0.00120 0.00009 -0.00047 120 4XZ -0.00017 -0.00039 -0.00042 0.00028 -0.00030 121 4YZ 0.00001 0.00058 -0.00206 -0.00005 -0.00072 122 16 C 1S -0.00147 0.00123 -0.00411 0.00076 -0.00342 123 2S 0.00106 -0.00455 0.01445 -0.00061 0.01439 124 2PX 0.00434 -0.01454 0.01847 -0.00451 0.02131 125 2PY -0.00049 0.00143 -0.00664 0.00325 -0.00218 126 2PZ 0.00469 -0.01529 0.00157 -0.00046 0.01566 127 3S 0.00628 0.00377 0.02070 -0.00929 -0.00712 128 3PX 0.00386 -0.01646 0.02050 -0.00477 0.03438 129 3PY -0.00121 0.01053 0.00788 -0.00272 -0.01736 130 3PZ 0.00700 -0.00538 0.00982 -0.00210 -0.00169 131 4XX -0.00017 0.00025 -0.00359 0.00040 -0.00053 132 4YY -0.00029 -0.00008 0.00185 0.00028 0.00138 133 4ZZ -0.00095 0.00042 -0.00117 0.00018 -0.00156 134 4XY 0.00007 0.00026 0.00515 -0.00109 0.00182 135 4XZ -0.00034 0.00041 -0.00639 0.00051 -0.00302 136 4YZ -0.00007 0.00025 0.00503 -0.00085 0.00227 137 17 C 1S -0.00081 0.00203 -0.00962 0.00215 -0.00592 138 2S 0.00108 -0.00181 0.02495 -0.00412 0.01178 139 2PX 0.00283 -0.00629 0.07962 -0.01586 0.04181 140 2PY -0.00030 0.00018 0.00869 -0.00476 0.00047 141 2PZ 0.00256 -0.00486 0.07392 -0.01329 0.03684 142 3S 0.00322 -0.01717 0.02582 -0.00652 0.04043 143 3PX 0.00175 -0.00019 0.07629 -0.02020 0.03053 144 3PY -0.00071 0.00701 0.03392 -0.00773 0.00101 145 3PZ 0.00133 -0.00757 0.04357 -0.00502 0.03447 146 4XX -0.00011 0.00030 0.00113 -0.00025 0.00034 147 4YY -0.00013 0.00012 0.00060 0.00051 0.00067 148 4ZZ -0.00033 0.00043 -0.00323 0.00056 -0.00212 149 4XY -0.00019 0.00064 -0.00062 0.00022 -0.00096 150 4XZ -0.00001 0.00032 -0.00079 -0.00004 -0.00078 151 4YZ -0.00005 0.00062 0.00010 0.00000 -0.00077 152 18 H 1S 0.00050 0.00107 0.00436 -0.00073 0.00111 153 2S 0.00031 0.00288 -0.01399 -0.00266 -0.00045 154 19 H 1S -0.00109 0.00302 0.02316 -0.00384 0.00499 155 2S -0.00149 0.00769 0.03343 -0.00294 -0.00291 156 20 H 1S -0.00026 -0.00090 -0.01477 0.00167 -0.00642 157 2S -0.00046 -0.00318 -0.04093 0.01070 -0.01043 158 21 H 1S -0.00043 -0.00223 -0.00288 0.00129 -0.00121 159 2S -0.00064 -0.00290 -0.02268 0.00476 -0.01121 160 22 O 1S -0.00016 0.00196 -0.00628 -0.00032 -0.00258 161 2S 0.00099 -0.00335 0.01491 0.00049 0.00319 162 2PX 0.00076 -0.01200 0.02456 0.00146 0.00916 163 2PY 0.00049 -0.00001 0.00756 -0.00365 0.00455 164 2PZ -0.00063 -0.01548 0.01403 0.00533 -0.00171 165 3S -0.00251 -0.00867 0.03775 0.00002 0.02600 166 3PX -0.00044 -0.00850 0.01225 0.00192 0.00782 167 3PY -0.00028 -0.00156 0.01626 -0.00301 0.01028 168 3PZ -0.00024 -0.00918 0.00683 0.00427 -0.00549 169 4XX 0.00010 -0.00042 -0.00075 0.00008 -0.00040 170 4YY -0.00004 0.00018 0.00183 -0.00015 -0.00016 171 4ZZ -0.00011 0.00126 -0.00155 -0.00018 -0.00168 172 4XY 0.00000 -0.00055 0.00050 0.00025 0.00059 173 4XZ -0.00013 0.00040 -0.00269 0.00003 -0.00094 174 4YZ 0.00002 -0.00061 0.00133 0.00015 0.00007 175 23 O 1S 0.00017 -0.00032 0.00064 0.00007 0.00055 176 2S 0.00030 -0.00040 -0.00314 0.00067 -0.00034 177 2PX -0.00062 -0.00050 -0.02007 0.00058 -0.01189 178 2PY -0.00034 0.00148 -0.00167 0.00222 0.00109 179 2PZ -0.00118 0.00070 -0.02971 0.00332 -0.01574 180 3S -0.00277 0.00563 0.00737 -0.00387 -0.00662 181 3PX -0.00096 0.00146 -0.01782 0.00060 -0.01388 182 3PY 0.00088 -0.00020 -0.00990 0.00307 -0.00115 183 3PZ -0.00123 0.00051 -0.03368 0.00486 -0.01600 184 4XX 0.00038 -0.00036 0.00242 -0.00028 0.00143 185 4YY 0.00014 -0.00032 0.00037 0.00024 0.00065 186 4ZZ 0.00034 -0.00016 -0.00314 0.00064 -0.00098 187 4XY 0.00004 -0.00003 0.00089 -0.00007 0.00058 188 4XZ 0.00003 -0.00005 -0.00067 0.00015 -0.00021 189 4YZ 0.00007 0.00007 0.00048 -0.00010 0.00010 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00653 0.14682 8 3PY 0.00804 -0.02135 0.05806 9 3PZ 0.02201 0.04331 -0.01311 0.05818 10 4XX -0.00857 0.00095 -0.00047 0.00024 0.00073 11 4YY -0.00280 0.00122 0.00303 0.00086 0.00012 12 4ZZ 0.00017 -0.00369 -0.00273 -0.00117 0.00023 13 4XY 0.00508 0.00039 0.00047 0.00152 -0.00013 14 4XZ -0.00603 -0.00244 0.00263 -0.00329 0.00011 15 4YZ -0.00535 0.00323 -0.00013 -0.00261 -0.00002 16 2 C 1S -0.00528 -0.00336 -0.01369 0.00238 0.00227 17 2S 0.03319 0.00532 0.04243 -0.01064 -0.00499 18 2PX 0.06256 0.10963 0.01073 0.02031 -0.00125 19 2PY -0.12723 0.00899 -0.09233 -0.02059 0.00696 20 2PZ -0.01567 0.03494 0.00475 0.04579 0.00063 21 3S -0.00851 0.03448 0.01714 0.00084 -0.00356 22 3PX 0.03448 0.07523 0.00229 0.01981 -0.00081 23 3PY -0.01714 -0.00230 -0.01732 -0.01293 0.00164 24 3PZ 0.00084 0.01981 0.01293 0.01830 0.00021 25 4XX -0.00356 -0.00082 -0.00164 0.00020 0.00030 26 4YY 0.01149 -0.00057 0.00273 0.00085 -0.00045 27 4ZZ -0.00851 0.00037 -0.00483 0.00041 0.00033 28 4XY 0.00173 -0.00840 0.00185 -0.00254 -0.00007 29 4XZ 0.00212 0.00081 0.00050 0.00078 0.00002 30 4YZ -0.00433 -0.00212 -0.00016 -0.00298 -0.00010 31 3 C 1S -0.00220 -0.00079 0.00504 0.00764 -0.00014 32 2S -0.01800 -0.00485 -0.01555 -0.00396 0.00036 33 2PX 0.00517 -0.02906 0.01320 -0.01656 -0.00090 34 2PY 0.08499 -0.00005 0.04884 0.00308 -0.00028 35 2PZ 0.04253 0.00316 0.01168 -0.04323 -0.00088 36 3S -0.00698 -0.00546 -0.01195 0.00647 0.00071 37 3PX 0.02004 -0.02961 0.02142 -0.02113 -0.00118 38 3PY 0.02322 0.00540 0.00733 0.00345 0.00002 39 3PZ 0.02045 -0.01332 0.00761 -0.02031 -0.00014 40 4XX -0.00182 0.00032 -0.00178 0.00101 0.00010 41 4YY 0.00641 -0.00066 0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 0.00169 -0.00134 -0.00003 0.00002 43 4XY 0.00039 -0.00147 0.00021 -0.00093 -0.00005 44 4XZ 0.00340 0.00530 0.00078 0.00191 -0.00005 45 4YZ -0.00410 -0.00031 -0.00249 0.00173 0.00019 46 4 C 1S 0.00947 0.00716 0.00664 0.00572 0.00197 47 2S 0.01598 -0.00750 -0.01372 -0.03328 -0.00391 48 2PX -0.01395 0.12105 -0.00595 0.06024 0.00460 49 2PY 0.09103 -0.02349 0.00957 -0.05155 -0.00268 50 2PZ 0.06288 0.07217 -0.08828 -0.01035 -0.00489 51 3S -0.02058 -0.01949 -0.00712 -0.03123 -0.00338 52 3PX -0.00534 0.08767 -0.01720 0.03953 0.00206 53 3PY 0.01666 -0.01809 0.00191 -0.01564 -0.00127 54 3PZ 0.00407 0.04372 -0.04173 0.00713 -0.00047 55 4XX -0.00163 -0.00328 0.00219 0.00056 0.00031 56 4YY -0.00546 -0.00019 0.00297 0.00071 -0.00004 57 4ZZ 0.00806 0.00416 -0.00397 0.00238 -0.00013 58 4XY -0.00182 0.00308 0.00027 0.00168 0.00014 59 4XZ -0.00125 0.00835 -0.00080 0.00240 0.00008 60 4YZ 0.00542 0.00080 -0.00012 -0.00183 -0.00041 61 5 H 1S 0.11163 -0.03752 -0.03855 0.06087 -0.00203 62 2S 0.05136 -0.03642 -0.02569 0.04161 0.00088 63 6 H 1S -0.06018 -0.00165 -0.01990 0.00236 0.00081 64 2S -0.06560 0.00207 -0.03592 0.00209 0.00146 65 7 H 1S 0.05321 -0.00062 0.03275 0.00182 -0.00046 66 2S 0.05940 -0.00550 0.04660 -0.00343 -0.00112 67 8 H 1S -0.05395 0.00252 0.00018 0.01405 -0.00033 68 2S -0.05132 0.00957 0.00649 0.02119 0.00003 69 9 C 1S 0.01311 0.00380 0.00348 -0.00236 -0.00035 70 2S -0.02268 -0.00985 -0.00517 0.00299 0.00054 71 2PX 0.06530 0.02459 0.01161 -0.01822 -0.00036 72 2PY 0.01718 -0.01253 -0.00779 -0.01601 0.00008 73 2PZ -0.04683 -0.01384 -0.02514 0.00413 0.00076 74 3S -0.06192 -0.01099 -0.02380 0.01168 0.00171 75 3PX 0.03593 0.00872 0.01072 -0.01061 -0.00035 76 3PY 0.01390 -0.01969 0.00107 -0.01567 -0.00007 77 3PZ -0.02412 -0.00261 -0.01506 0.00320 0.00046 78 4XX -0.00046 0.00163 -0.00205 0.00065 0.00006 79 4YY 0.00085 -0.00143 0.00180 0.00018 0.00000 80 4ZZ 0.00166 -0.00045 0.00059 -0.00151 -0.00007 81 4XY 0.00174 0.00133 0.00012 -0.00093 0.00001 82 4XZ 0.00292 0.00088 0.00124 -0.00014 -0.00001 83 4YZ 0.00025 0.00013 -0.00139 -0.00026 -0.00005 84 10 H 1S 0.01612 -0.00419 0.01297 -0.00567 -0.00017 85 2S 0.02477 0.00013 0.01711 -0.00733 -0.00038 86 11 H 1S 0.02356 0.01370 -0.00497 -0.00836 0.00027 87 2S 0.02297 0.02956 -0.00938 0.00074 0.00023 88 12 C 1S 0.00445 0.00641 -0.00522 -0.00358 -0.00080 89 2S -0.01031 -0.01376 0.00969 0.00673 0.00130 90 2PX -0.01306 -0.02221 -0.01513 0.00045 -0.00055 91 2PY -0.01033 0.00644 0.00586 0.00698 -0.00089 92 2PZ -0.02963 -0.01984 0.03845 0.01134 0.00258 93 3S 0.01325 -0.04951 0.02284 -0.00728 0.00150 94 3PX -0.00856 -0.01467 -0.00355 -0.00516 -0.00067 95 3PY 0.00847 0.01148 0.00722 0.00017 -0.00085 96 3PZ -0.00548 -0.00461 0.01771 0.00544 0.00143 97 4XX -0.00076 -0.00586 0.00178 -0.00163 -0.00001 98 4YY -0.00258 0.00027 0.00013 0.00133 0.00005 99 4ZZ 0.00336 0.00567 -0.00314 -0.00042 -0.00011 100 4XY 0.00144 0.00151 0.00105 -0.00007 0.00001 101 4XZ -0.00060 0.00016 -0.00100 0.00128 0.00005 102 4YZ 0.00064 -0.00078 -0.00167 -0.00106 -0.00009 103 13 H 1S -0.01502 -0.03448 0.00227 -0.00079 0.00050 104 2S -0.01376 -0.02833 0.00083 -0.00004 0.00001 105 14 H 1S 0.02092 0.01982 -0.02578 -0.00544 -0.00086 106 2S 0.02508 0.04660 -0.03336 -0.00233 -0.00103 107 15 C 1S 0.00094 -0.00300 0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 -0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 -0.00230 0.00312 0.00001 110 2PY -0.00091 0.00692 -0.00236 0.00256 0.00017 111 2PZ -0.00741 0.00285 0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 -0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 0.00139 -0.00728 0.00007 114 3PY -0.00330 0.00998 -0.00365 0.00533 0.00030 115 3PZ 0.00190 -0.00053 0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 -0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 -0.00003 0.00055 0.00000 119 4XY -0.00034 -0.00088 -0.00002 -0.00038 -0.00005 120 4XZ 0.00144 -0.00114 0.00035 -0.00147 0.00000 121 4YZ -0.00193 -0.00131 -0.00034 0.00071 -0.00005 122 16 C 1S 0.00180 -0.00602 0.00355 -0.00326 -0.00073 123 2S -0.00136 0.01485 -0.00374 0.01037 0.00068 124 2PX 0.02215 0.02983 0.00268 0.00666 -0.00075 125 2PY -0.01124 -0.01357 0.00681 -0.00130 -0.00005 126 2PZ 0.00471 0.01379 0.00870 0.01234 -0.00027 127 3S 0.00523 0.02069 -0.00411 0.01026 0.00014 128 3PX 0.01598 0.02878 0.00352 0.01176 0.00002 129 3PY 0.00057 -0.00180 -0.00221 -0.00331 -0.00001 130 3PZ 0.00406 0.01374 0.00167 0.00582 -0.00049 131 4XX -0.00201 -0.00155 0.00031 0.00088 -0.00008 132 4YY -0.00025 0.00116 -0.00011 0.00057 0.00000 133 4ZZ 0.00264 -0.00164 0.00033 -0.00229 0.00003 134 4XY -0.00148 0.00405 -0.00142 0.00286 0.00001 135 4XZ -0.00013 -0.00434 0.00108 -0.00204 -0.00014 136 4YZ 0.00005 0.00456 -0.00177 0.00225 0.00004 137 17 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 138 2S 0.00015 0.01759 -0.00211 0.00932 0.00020 139 2PX -0.01600 0.06940 -0.02337 0.04610 0.00029 140 2PY 0.01387 0.01266 -0.00347 0.00076 -0.00023 141 2PZ -0.01086 0.06698 -0.02405 0.03743 0.00057 142 3S -0.01583 0.02582 -0.00756 0.02020 0.00058 143 3PX -0.01134 0.06199 -0.02274 0.03712 0.00019 144 3PY 0.00543 0.02752 -0.00859 0.01206 0.00002 145 3PZ -0.00496 0.04224 -0.01208 0.02568 0.00055 146 4XX -0.00046 0.00154 -0.00065 0.00092 0.00000 147 4YY 0.00001 0.00039 0.00041 0.00063 0.00001 148 4ZZ 0.00080 -0.00298 0.00042 -0.00198 -0.00004 149 4XY -0.00111 -0.00146 -0.00024 -0.00013 0.00005 150 4XZ -0.00195 -0.00054 -0.00065 0.00062 0.00002 151 4YZ -0.00064 -0.00051 -0.00063 -0.00050 0.00004 152 18 H 1S -0.00791 0.00601 -0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 -0.00105 0.00646 0.00001 154 19 H 1S 0.00796 0.01781 -0.01074 0.00167 0.00048 155 2S 0.00756 0.02038 -0.01380 0.00013 0.00043 156 20 H 1S 0.00977 -0.01278 0.00786 -0.00834 -0.00030 157 2S 0.01501 -0.03174 0.01640 -0.01833 -0.00041 158 21 H 1S 0.00698 -0.00700 0.00194 -0.00765 0.00009 159 2S 0.01046 -0.02740 0.00600 -0.02104 0.00027 160 22 O 1S 0.00144 -0.00170 -0.00117 -0.00120 0.00003 161 2S -0.00728 0.00501 0.00105 0.00429 0.00029 162 2PX 0.02296 0.00607 0.00431 -0.01173 0.00189 163 2PY 0.00489 0.01113 -0.00433 0.00846 0.00082 164 2PZ 0.05106 -0.00745 0.01535 -0.03939 0.00109 165 3S -0.00296 0.01931 0.00177 0.00850 0.00056 166 3PX 0.01867 -0.00007 0.00418 -0.01153 0.00131 167 3PY 0.00434 0.01577 -0.00375 0.00898 0.00067 168 3PZ 0.03327 -0.00944 0.01007 -0.02902 0.00086 169 4XX 0.00091 -0.00020 0.00041 -0.00044 -0.00003 170 4YY 0.00034 0.00150 -0.00035 0.00067 0.00004 171 4ZZ -0.00145 -0.00106 -0.00060 0.00020 -0.00004 172 4XY 0.00080 -0.00012 0.00034 -0.00044 0.00009 173 4XZ 0.00037 -0.00182 0.00029 -0.00077 -0.00007 174 4YZ 0.00217 0.00051 0.00048 -0.00129 0.00002 175 23 O 1S -0.00149 0.00036 0.00011 0.00205 0.00009 176 2S 0.00641 -0.00155 0.00105 -0.00568 -0.00030 177 2PX 0.00853 -0.02170 0.00218 -0.01803 0.00010 178 2PY -0.00834 -0.00126 0.00103 0.00503 0.00007 179 2PZ -0.01134 -0.03542 -0.00041 -0.01215 -0.00015 180 3S 0.00587 0.00152 -0.00014 -0.00465 -0.00071 181 3PX 0.00558 -0.02051 0.00226 -0.01529 0.00000 182 3PY -0.00722 -0.00685 0.00142 0.00110 0.00011 183 3PZ -0.00620 -0.03489 0.00288 -0.01449 -0.00016 184 4XX -0.00044 0.00213 -0.00082 0.00124 0.00003 185 4YY 0.00061 0.00047 0.00010 0.00001 0.00001 186 4ZZ -0.00002 -0.00210 0.00084 -0.00107 -0.00001 187 4XY -0.00006 0.00107 -0.00008 0.00071 -0.00001 188 4XZ -0.00034 -0.00041 -0.00016 -0.00001 0.00000 189 4YZ 0.00041 0.00051 0.00017 -0.00003 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ 0.00028 -0.00017 -0.00002 0.00070 15 4YZ 0.00006 -0.00015 -0.00032 0.00039 0.00134 16 2 C 1S -0.00698 0.00297 0.00005 -0.00043 -0.00025 17 2S 0.01226 -0.00672 -0.00010 0.00120 -0.00026 18 2PX -0.00003 -0.00035 0.01330 0.00055 -0.00001 19 2PY -0.00598 0.01109 0.00061 -0.00204 0.00122 20 2PZ -0.00110 -0.00034 -0.00048 0.00042 0.01310 21 3S 0.01149 -0.00851 -0.00173 0.00212 0.00433 22 3PX -0.00057 0.00037 0.00840 0.00081 0.00212 23 3PY -0.00273 0.00483 0.00185 -0.00050 -0.00016 24 3PZ 0.00085 0.00041 0.00254 0.00078 0.00298 25 4XX -0.00045 0.00033 0.00007 0.00002 0.00010 26 4YY -0.00015 -0.00011 0.00013 -0.00013 0.00006 27 4ZZ -0.00011 0.00033 -0.00030 -0.00007 -0.00003 28 4XY -0.00013 0.00030 0.00034 0.00017 -0.00044 29 4XZ -0.00013 -0.00007 -0.00017 0.00000 -0.00026 30 4YZ -0.00006 0.00003 -0.00044 0.00026 0.00091 31 3 C 1S -0.00101 -0.00001 -0.00018 0.00027 0.00211 32 2S 0.00208 -0.00008 0.00030 -0.00062 -0.00444 33 2PX -0.00238 0.00204 0.00905 0.00203 0.00466 34 2PY -0.00429 0.00059 0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 -0.00005 -0.00605 36 3S 0.00177 0.00061 0.00033 -0.00094 -0.00699 37 3PX -0.00133 0.00192 0.00702 0.00233 0.00236 38 3PY -0.00120 -0.00061 0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 -0.00025 -0.00245 40 4XX -0.00014 0.00001 -0.00025 -0.00002 0.00016 41 4YY -0.00003 -0.00025 -0.00002 0.00012 0.00015 42 4ZZ 0.00017 0.00009 0.00023 0.00001 0.00012 43 4XY 0.00007 0.00001 -0.00017 0.00005 -0.00015 44 4XZ -0.00008 0.00001 0.00047 0.00007 0.00009 45 4YZ -0.00038 0.00028 -0.00009 -0.00005 0.00029 46 4 C 1S 0.00121 -0.00362 0.00128 0.00125 -0.00482 47 2S -0.00333 0.00683 -0.00250 -0.00243 0.00896 48 2PX 0.00045 -0.00425 -0.00553 -0.00985 -0.00406 49 2PY -0.01327 0.00905 0.00056 -0.00317 -0.00230 50 2PZ -0.00352 -0.00331 -0.00434 -0.00244 0.00890 51 3S -0.00245 0.00651 -0.00289 0.00010 0.01073 52 3PX 0.00142 -0.00442 -0.00489 -0.00561 -0.00132 53 3PY -0.00390 0.00289 -0.00013 0.00002 -0.00060 54 3PZ -0.00120 -0.00262 -0.00337 -0.00237 0.00332 55 4XX -0.00012 0.00007 0.00022 0.00014 -0.00052 56 4YY 0.00096 -0.00069 -0.00013 0.00045 0.00038 57 4ZZ -0.00047 0.00016 0.00017 -0.00046 -0.00038 58 4XY 0.00005 -0.00002 0.00001 -0.00021 0.00005 59 4XZ 0.00026 -0.00040 0.00009 0.00017 0.00030 60 4YZ 0.00008 -0.00031 -0.00014 0.00007 0.00039 61 5 H 1S -0.00398 0.00567 0.00596 -0.00815 -0.01198 62 2S -0.00348 0.00600 0.00552 -0.00608 -0.01152 63 6 H 1S 0.00187 0.00087 -0.00413 0.00003 0.00776 64 2S -0.00152 0.00200 -0.00450 -0.00047 0.00806 65 7 H 1S -0.00128 -0.00063 0.00001 0.00045 0.00187 66 2S -0.00111 -0.00081 0.00060 0.00118 0.00241 67 8 H 1S 0.00812 -0.00390 -0.00110 0.00251 0.00540 68 2S 0.00887 -0.00647 -0.00127 0.00294 0.00316 69 9 C 1S -0.00016 0.00006 0.00019 0.00011 -0.00014 70 2S 0.00029 -0.00012 -0.00042 -0.00015 0.00067 71 2PX 0.00029 -0.00036 -0.00099 -0.00019 -0.00117 72 2PY -0.00184 0.00130 -0.00100 -0.00036 0.00007 73 2PZ -0.00088 0.00025 -0.00074 -0.00048 0.00095 74 3S 0.00200 -0.00190 -0.00316 -0.00127 0.00103 75 3PX 0.00052 -0.00053 -0.00054 -0.00016 -0.00135 76 3PY -0.00223 0.00173 -0.00070 -0.00043 0.00022 77 3PZ -0.00037 -0.00022 -0.00025 -0.00036 0.00098 78 4XX 0.00001 -0.00005 -0.00043 -0.00007 -0.00011 79 4YY -0.00009 0.00003 0.00006 0.00001 0.00010 80 4ZZ 0.00003 0.00008 0.00040 0.00004 -0.00011 81 4XY -0.00007 0.00016 -0.00004 -0.00014 -0.00020 82 4XZ -0.00004 0.00002 0.00000 0.00002 0.00009 83 4YZ 0.00002 -0.00011 0.00006 0.00013 0.00019 84 10 H 1S 0.00009 0.00061 0.00118 0.00007 -0.00062 85 2S -0.00011 0.00099 0.00307 0.00015 -0.00105 86 11 H 1S -0.00023 0.00005 -0.00205 -0.00071 -0.00073 87 2S -0.00045 0.00039 -0.00214 -0.00074 -0.00096 88 12 C 1S 0.00084 -0.00123 0.00009 0.00097 0.00088 89 2S -0.00166 0.00202 -0.00010 -0.00212 -0.00188 90 2PX 0.00297 -0.00498 0.00083 0.00441 0.00293 91 2PY 0.00122 -0.00142 0.00141 0.00173 0.00217 92 2PZ -0.00318 0.00489 -0.00066 -0.00494 -0.00269 93 3S -0.00463 0.00425 0.00151 -0.00276 -0.00347 94 3PX 0.00173 -0.00267 -0.00010 0.00257 0.00249 95 3PY -0.00016 -0.00012 0.00119 0.00113 0.00223 96 3PZ -0.00177 0.00200 0.00006 -0.00265 -0.00177 97 4XX -0.00013 0.00034 0.00024 0.00028 -0.00002 98 4YY 0.00035 -0.00027 -0.00006 0.00006 0.00004 99 4ZZ -0.00012 -0.00016 -0.00026 -0.00023 0.00020 100 4XY 0.00008 0.00007 -0.00006 -0.00010 -0.00004 101 4XZ 0.00025 -0.00033 0.00008 0.00020 -0.00006 102 4YZ -0.00006 -0.00005 0.00005 0.00018 0.00002 103 13 H 1S 0.00001 -0.00025 0.00095 0.00152 0.00018 104 2S 0.00008 0.00050 0.00209 0.00261 0.00057 105 14 H 1S 0.00025 -0.00164 -0.00075 0.00061 0.00052 106 2S 0.00042 -0.00286 -0.00152 0.00015 0.00176 107 15 C 1S 0.00002 -0.00012 -0.00007 -0.00017 -0.00003 108 2S -0.00008 0.00036 0.00038 0.00037 0.00012 109 2PX 0.00020 0.00074 0.00013 0.00031 -0.00002 110 2PY -0.00003 -0.00072 -0.00085 -0.00048 -0.00029 111 2PZ 0.00024 -0.00003 0.00004 -0.00002 0.00005 112 3S -0.00007 0.00060 0.00040 0.00059 0.00008 113 3PX -0.00005 0.00013 -0.00075 -0.00012 -0.00037 114 3PY 0.00019 -0.00076 -0.00114 -0.00051 -0.00010 115 3PZ -0.00008 -0.00071 -0.00007 -0.00021 0.00012 116 4XX -0.00006 -0.00019 -0.00006 -0.00005 0.00002 117 4YY 0.00001 0.00006 0.00001 0.00003 -0.00001 118 4ZZ 0.00006 0.00007 -0.00001 0.00000 -0.00002 119 4XY -0.00001 0.00007 0.00009 0.00002 0.00002 120 4XZ -0.00009 -0.00016 -0.00003 -0.00003 0.00001 121 4YZ 0.00002 0.00013 0.00014 0.00003 0.00003 122 16 C 1S -0.00019 -0.00079 -0.00064 -0.00042 -0.00008 123 2S -0.00014 0.00054 0.00110 0.00088 0.00014 124 2PX -0.00203 0.00379 0.00483 0.00371 0.00084 125 2PY 0.00055 -0.00138 -0.00092 -0.00057 -0.00005 126 2PZ -0.00171 0.00331 0.00453 0.00410 0.00075 127 3S -0.00167 0.00223 0.00139 0.00138 0.00157 128 3PX -0.00135 0.00275 0.00429 0.00247 -0.00007 129 3PY -0.00028 -0.00112 -0.00220 -0.00125 0.00037 130 3PZ -0.00116 0.00202 0.00254 0.00261 0.00142 131 4XX 0.00002 0.00034 0.00016 0.00009 -0.00004 132 4YY 0.00008 -0.00010 -0.00001 -0.00003 0.00002 133 4ZZ -0.00005 -0.00020 -0.00016 -0.00007 -0.00003 134 4XY -0.00003 0.00001 -0.00002 -0.00001 -0.00002 135 4XZ -0.00004 0.00024 0.00009 0.00012 -0.00001 136 4YZ 0.00001 0.00005 -0.00005 -0.00003 -0.00003 137 17 C 1S -0.00010 0.00004 0.00000 -0.00007 0.00005 138 2S 0.00011 -0.00016 0.00028 0.00010 0.00032 139 2PX -0.00035 0.00074 0.00042 0.00113 -0.00001 140 2PY -0.00051 0.00118 0.00071 0.00026 0.00007 141 2PZ -0.00016 0.00058 -0.00046 0.00087 -0.00003 142 3S 0.00130 -0.00033 0.00078 0.00070 -0.00103 143 3PX -0.00030 0.00036 0.00031 0.00039 0.00091 144 3PY -0.00056 0.00039 -0.00069 -0.00028 0.00071 145 3PZ 0.00012 0.00040 0.00021 0.00058 -0.00087 146 4XX 0.00004 0.00008 -0.00016 -0.00003 -0.00005 147 4YY 0.00000 0.00000 0.00008 0.00003 0.00004 148 4ZZ -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 149 4XY 0.00008 -0.00023 -0.00031 -0.00019 -0.00002 150 4XZ 0.00006 -0.00007 -0.00031 -0.00005 -0.00011 151 4YZ 0.00008 -0.00020 -0.00030 -0.00021 -0.00004 152 18 H 1S 0.00029 0.00050 0.00017 0.00018 -0.00001 153 2S 0.00042 0.00117 -0.00023 0.00015 -0.00039 154 19 H 1S 0.00024 -0.00076 -0.00114 -0.00097 -0.00011 155 2S 0.00047 -0.00211 -0.00285 -0.00166 0.00013 156 20 H 1S -0.00033 0.00053 0.00141 0.00031 0.00024 157 2S -0.00052 0.00087 0.00233 0.00077 -0.00015 158 21 H 1S -0.00041 -0.00097 -0.00025 -0.00031 0.00007 159 2S -0.00060 -0.00197 -0.00113 -0.00088 -0.00011 160 22 O 1S 0.00028 0.00067 0.00019 0.00018 0.00005 161 2S -0.00039 -0.00127 -0.00052 -0.00032 0.00006 162 2PX -0.00082 -0.00346 -0.00193 -0.00084 -0.00022 163 2PY 0.00040 0.00045 -0.00018 0.00034 -0.00009 164 2PZ -0.00148 -0.00451 -0.00238 -0.00090 0.00001 165 3S -0.00028 -0.00241 -0.00047 -0.00121 -0.00080 166 3PX -0.00044 -0.00271 -0.00153 -0.00093 -0.00048 167 3PY 0.00032 0.00014 0.00013 0.00014 -0.00010 168 3PZ -0.00085 -0.00364 -0.00237 -0.00098 0.00000 169 4XX -0.00010 0.00012 0.00017 0.00017 0.00007 170 4YY 0.00003 0.00001 -0.00003 0.00002 0.00007 171 4ZZ 0.00006 0.00005 -0.00013 -0.00009 -0.00001 172 4XY -0.00003 -0.00014 -0.00008 -0.00003 -0.00004 173 4XZ -0.00002 0.00007 0.00003 0.00004 -0.00001 174 4YZ -0.00009 -0.00013 -0.00005 0.00001 0.00001 175 23 O 1S 0.00005 -0.00009 -0.00039 0.00001 -0.00016 176 2S -0.00012 0.00025 0.00091 0.00006 0.00020 177 2PX -0.00069 -0.00045 0.00128 -0.00034 0.00087 178 2PY 0.00036 -0.00042 -0.00035 -0.00013 -0.00017 179 2PZ -0.00069 -0.00152 0.00076 -0.00058 0.00064 180 3S -0.00058 0.00027 0.00184 0.00001 0.00139 181 3PX -0.00055 -0.00055 0.00063 -0.00044 0.00081 182 3PY 0.00039 -0.00036 -0.00066 -0.00009 -0.00040 183 3PZ -0.00043 -0.00104 0.00052 -0.00047 0.00035 184 4XX 0.00000 -0.00003 -0.00005 0.00001 -0.00004 185 4YY 0.00000 0.00003 0.00008 0.00003 -0.00002 186 4ZZ 0.00005 0.00005 -0.00003 0.00001 -0.00007 187 4XY 0.00002 0.00004 -0.00002 0.00001 -0.00004 188 4XZ 0.00001 -0.00003 -0.00012 0.00000 -0.00004 189 4YZ 0.00004 0.00001 -0.00008 -0.00002 -0.00002 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.06255 0.32755 18 2PX -0.00140 0.00252 0.35515 19 2PY -0.00096 -0.00036 0.00139 0.41443 20 2PZ -0.00131 -0.00543 -0.03125 -0.00023 0.40212 21 3S -0.15830 0.24228 0.00291 -0.01318 0.04226 22 3PX 0.00113 -0.00315 0.21934 0.01072 0.03526 23 3PY -0.00251 0.01345 0.02696 0.13648 0.00083 24 3PZ -0.00982 0.03047 0.04209 0.01216 0.12272 25 4XX -0.01240 -0.01304 0.00071 0.00285 0.00347 26 4YY -0.01693 -0.00310 0.00128 -0.01322 0.00403 27 4ZZ -0.01781 -0.00166 -0.00664 0.01343 -0.00166 28 4XY 0.00134 -0.00254 0.00125 -0.00159 -0.00728 29 4XZ 0.00350 -0.00743 -0.00287 -0.00739 -0.00687 30 4YZ -0.00175 0.00281 -0.00873 0.00073 0.01435 31 3 C 1S 0.01820 -0.03656 -0.01016 -0.03660 0.07344 32 2S -0.03387 0.06338 0.01981 0.07636 -0.14774 33 2PX 0.01247 -0.02888 0.18250 -0.00836 0.12420 34 2PY 0.03914 -0.07810 0.00827 -0.05066 0.15363 35 2PZ -0.06920 0.14401 0.15741 0.15690 -0.18245 36 3S -0.01204 0.03990 0.00231 0.05279 -0.16228 37 3PX -0.00123 0.00105 0.13405 0.00031 0.05750 38 3PY 0.01123 -0.02913 0.01794 -0.00610 0.06277 39 3PZ -0.01450 0.03845 0.08768 0.07191 -0.04942 40 4XX 0.00275 -0.00570 -0.00647 -0.00276 0.00710 41 4YY 0.00162 -0.00337 -0.00018 -0.01232 0.00173 42 4ZZ -0.00434 0.00759 0.00511 0.00900 0.00395 43 4XY -0.00115 0.00233 -0.00459 -0.00024 -0.00387 44 4XZ 0.00133 -0.00236 0.01200 -0.00174 0.00221 45 4YZ 0.00435 -0.00871 -0.00393 0.00305 0.00980 46 4 C 1S -0.00341 0.00805 0.00518 -0.01241 -0.00307 47 2S 0.00799 -0.01931 -0.01249 0.03302 0.00919 48 2PX -0.00013 -0.00050 -0.02109 0.00143 -0.00883 49 2PY 0.01143 -0.02691 -0.00683 0.03368 0.00518 50 2PZ 0.00945 -0.03038 -0.01521 0.03576 0.01473 51 3S 0.00707 -0.01923 -0.03007 0.02491 0.04787 52 3PX -0.00155 0.00071 -0.03302 -0.01268 -0.01350 53 3PY 0.00344 -0.00954 -0.01632 -0.00508 0.00176 54 3PZ 0.00614 -0.01691 -0.02828 0.02793 0.01867 55 4XX 0.00018 -0.00032 0.00004 0.00146 0.00054 56 4YY -0.00185 0.00428 -0.00018 -0.00989 -0.00142 57 4ZZ 0.00103 -0.00218 0.00229 0.00349 0.00131 58 4XY 0.00017 -0.00048 0.00264 0.00132 0.00153 59 4XZ -0.00043 0.00068 0.00707 -0.00076 0.00333 60 4YZ -0.00123 0.00226 0.00037 -0.00717 -0.00061 61 5 H 1S 0.01228 -0.02561 0.00302 0.04307 -0.02280 62 2S 0.01413 -0.02480 0.01688 0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 -0.10768 0.13132 0.20429 64 2S -0.01307 0.02614 -0.10363 0.11575 0.18744 65 7 H 1S 0.01202 -0.02505 0.00096 -0.03529 0.02659 66 2S 0.01331 -0.02557 0.00976 -0.07177 0.04539 67 8 H 1S -0.00834 0.01853 0.00155 -0.03521 -0.00164 68 2S -0.01169 0.02553 -0.00347 -0.06912 -0.01170 69 9 C 1S -0.00306 0.00583 0.00800 0.00177 -0.01006 70 2S 0.00645 -0.01548 -0.01868 -0.00611 0.02653 71 2PX -0.00664 0.01796 -0.01459 0.00155 -0.04034 72 2PY 0.00144 -0.00333 -0.00706 0.00385 0.00504 73 2PZ 0.01299 -0.03365 -0.02311 -0.01220 0.03951 74 3S 0.00807 -0.01543 -0.07166 0.00865 0.03255 75 3PX -0.00507 0.01254 -0.00725 -0.01112 -0.03981 76 3PY 0.00350 -0.00783 -0.01742 0.00438 0.01673 77 3PZ 0.00772 -0.01717 -0.00500 -0.00144 0.02931 78 4XX 0.00040 -0.00111 -0.00869 -0.00081 -0.00240 79 4YY 0.00066 -0.00161 -0.00031 -0.00172 0.00373 80 4ZZ -0.00193 0.00383 0.00968 0.00408 -0.00456 81 4XY -0.00036 0.00095 -0.00075 0.00158 -0.00273 82 4XZ 0.00028 -0.00057 -0.00042 -0.00098 0.00335 83 4YZ 0.00043 -0.00131 0.00132 -0.00070 0.00275 84 10 H 1S -0.00765 0.01861 0.02816 0.01506 -0.01740 85 2S -0.01117 0.02682 0.07206 0.02254 -0.02835 86 11 H 1S 0.00146 -0.00211 -0.03905 -0.00246 -0.01315 87 2S 0.00149 -0.00233 -0.03686 0.00133 -0.01425 88 12 C 1S -0.00268 0.00519 0.00449 -0.00369 -0.00385 89 2S 0.00477 -0.00902 -0.01318 0.00692 0.00530 90 2PX -0.00575 0.00901 0.01475 -0.01711 -0.00025 91 2PY 0.00391 -0.00924 0.01091 -0.01171 0.02808 92 2PZ 0.00545 -0.01011 -0.01766 0.01848 -0.00079 93 3S 0.01276 -0.02471 -0.01193 0.02743 0.02149 94 3PX -0.00401 0.00652 0.00231 -0.02113 0.00156 95 3PY 0.00322 -0.00783 0.02237 -0.00754 0.02812 96 3PZ 0.00300 -0.00542 0.00005 0.01411 0.00023 97 4XX -0.00003 0.00016 0.00104 0.00096 0.00004 98 4YY -0.00013 0.00028 -0.00171 -0.00189 0.00034 99 4ZZ -0.00007 -0.00015 0.00005 0.00125 -0.00056 100 4XY -0.00012 0.00054 -0.00063 -0.00033 -0.00079 101 4XZ -0.00034 0.00061 0.00073 -0.00126 0.00051 102 4YZ 0.00016 -0.00069 -0.00022 -0.00093 0.00099 103 13 H 1S -0.00129 0.00194 0.00672 0.00025 -0.00058 104 2S -0.00202 0.00358 0.02594 0.00482 0.00549 105 14 H 1S -0.00055 0.00025 -0.00219 -0.00239 -0.00167 106 2S -0.00112 0.00004 0.00426 -0.00404 0.00328 107 15 C 1S -0.00021 0.00037 -0.00255 -0.00074 -0.00130 108 2S 0.00045 -0.00093 0.01070 0.00231 0.00345 109 2PX 0.00019 0.00090 0.00183 0.00183 -0.00043 110 2PY 0.00002 0.00104 -0.01261 -0.00063 -0.00513 111 2PZ 0.00044 0.00038 0.00406 -0.00065 -0.00103 112 3S 0.00163 -0.00175 0.00664 0.00142 0.00527 113 3PX 0.00074 -0.00010 -0.02492 -0.00074 -0.00664 114 3PY -0.00013 0.00005 -0.01587 -0.00147 -0.00357 115 3PZ 0.00020 -0.00051 0.00433 -0.00234 -0.00296 116 4XX -0.00009 -0.00044 -0.00044 -0.00025 -0.00041 117 4YY 0.00010 0.00015 -0.00024 0.00000 -0.00017 118 4ZZ -0.00004 0.00045 -0.00040 -0.00004 -0.00036 119 4XY -0.00002 -0.00011 0.00120 0.00009 0.00047 120 4XZ -0.00017 -0.00039 -0.00042 -0.00028 -0.00030 121 4YZ -0.00001 -0.00058 0.00207 -0.00005 0.00072 122 16 C 1S -0.00081 0.00203 -0.00961 -0.00215 -0.00592 123 2S 0.00108 -0.00181 0.02494 0.00412 0.01178 124 2PX 0.00283 -0.00628 0.07962 0.01586 0.04181 125 2PY 0.00030 -0.00018 -0.00869 -0.00476 -0.00047 126 2PZ 0.00256 -0.00486 0.07393 0.01329 0.03684 127 3S 0.00322 -0.01717 0.02582 0.00651 0.04042 128 3PX 0.00175 -0.00019 0.07629 0.02019 0.03052 129 3PY 0.00071 -0.00700 -0.03392 -0.00773 -0.00101 130 3PZ 0.00133 -0.00757 0.04358 0.00502 0.03447 131 4XX -0.00011 0.00030 0.00113 0.00025 0.00034 132 4YY -0.00013 0.00012 0.00060 -0.00051 0.00067 133 4ZZ -0.00033 0.00043 -0.00323 -0.00056 -0.00212 134 4XY 0.00019 -0.00064 0.00062 0.00022 0.00096 135 4XZ -0.00001 0.00032 -0.00079 0.00004 -0.00078 136 4YZ 0.00005 -0.00062 -0.00010 0.00000 0.00077 137 17 C 1S -0.00147 0.00123 -0.00411 -0.00076 -0.00342 138 2S 0.00106 -0.00455 0.01445 0.00061 0.01439 139 2PX 0.00434 -0.01454 0.01847 0.00451 0.02131 140 2PY 0.00049 -0.00143 0.00664 0.00325 0.00218 141 2PZ 0.00469 -0.01529 0.00157 0.00046 0.01566 142 3S 0.00628 0.00376 0.02070 0.00929 -0.00712 143 3PX 0.00386 -0.01646 0.02051 0.00477 0.03438 144 3PY 0.00121 -0.01053 -0.00788 -0.00273 0.01736 145 3PZ 0.00700 -0.00538 0.00982 0.00210 -0.00169 146 4XX -0.00017 0.00025 -0.00359 -0.00040 -0.00053 147 4YY -0.00029 -0.00008 0.00185 -0.00028 0.00138 148 4ZZ -0.00095 0.00042 -0.00117 -0.00018 -0.00156 149 4XY -0.00007 -0.00026 -0.00515 -0.00109 -0.00182 150 4XZ -0.00034 0.00041 -0.00639 -0.00051 -0.00302 151 4YZ 0.00007 -0.00025 -0.00503 -0.00085 -0.00227 152 18 H 1S 0.00050 0.00107 0.00436 0.00073 0.00111 153 2S 0.00031 0.00288 -0.01398 0.00266 -0.00045 154 19 H 1S -0.00026 -0.00090 -0.01477 -0.00167 -0.00642 155 2S -0.00046 -0.00318 -0.04093 -0.01069 -0.01042 156 20 H 1S -0.00109 0.00302 0.02316 0.00384 0.00499 157 2S -0.00149 0.00769 0.03343 0.00294 -0.00292 158 21 H 1S -0.00043 -0.00223 -0.00288 -0.00129 -0.00121 159 2S -0.00064 -0.00290 -0.02268 -0.00476 -0.01121 160 22 O 1S 0.00017 -0.00032 0.00064 -0.00007 0.00055 161 2S 0.00030 -0.00040 -0.00314 -0.00067 -0.00034 162 2PX -0.00062 -0.00050 -0.02007 -0.00058 -0.01189 163 2PY 0.00034 -0.00148 0.00167 0.00222 -0.00108 164 2PZ -0.00117 0.00070 -0.02972 -0.00332 -0.01574 165 3S -0.00277 0.00563 0.00737 0.00387 -0.00662 166 3PX -0.00096 0.00147 -0.01782 -0.00060 -0.01388 167 3PY -0.00088 0.00020 0.00990 0.00307 0.00115 168 3PZ -0.00123 0.00051 -0.03369 -0.00486 -0.01600 169 4XX 0.00038 -0.00036 0.00242 0.00028 0.00143 170 4YY 0.00014 -0.00032 0.00037 -0.00024 0.00065 171 4ZZ 0.00034 -0.00016 -0.00314 -0.00064 -0.00098 172 4XY -0.00004 0.00003 -0.00089 -0.00007 -0.00058 173 4XZ 0.00003 -0.00005 -0.00067 -0.00015 -0.00021 174 4YZ -0.00007 -0.00007 -0.00048 -0.00010 -0.00010 175 23 O 1S -0.00016 0.00196 -0.00628 0.00032 -0.00258 176 2S 0.00099 -0.00335 0.01491 -0.00049 0.00319 177 2PX 0.00076 -0.01200 0.02456 -0.00146 0.00916 178 2PY -0.00049 0.00001 -0.00756 -0.00365 -0.00455 179 2PZ -0.00063 -0.01549 0.01403 -0.00533 -0.00171 180 3S -0.00251 -0.00867 0.03775 -0.00003 0.02600 181 3PX -0.00044 -0.00850 0.01225 -0.00192 0.00782 182 3PY 0.00028 0.00156 -0.01626 -0.00301 -0.01028 183 3PZ -0.00024 -0.00918 0.00683 -0.00427 -0.00549 184 4XX 0.00010 -0.00042 -0.00075 -0.00008 -0.00040 185 4YY -0.00004 0.00018 0.00183 0.00015 -0.00016 186 4ZZ -0.00011 0.00126 -0.00155 0.00018 -0.00168 187 4XY 0.00000 0.00055 -0.00050 0.00025 -0.00059 188 4XZ -0.00013 0.00040 -0.00269 -0.00003 -0.00094 189 4YZ -0.00002 0.00061 -0.00133 0.00015 -0.00007 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00653 0.14683 23 3PY -0.00804 0.02135 0.05806 24 3PZ 0.02201 0.04331 0.01311 0.05818 25 4XX -0.00858 0.00095 0.00047 0.00024 0.00073 26 4YY -0.00280 0.00122 -0.00303 0.00086 0.00012 27 4ZZ 0.00017 -0.00369 0.00273 -0.00117 0.00023 28 4XY -0.00508 -0.00039 0.00047 -0.00152 0.00013 29 4XZ -0.00603 -0.00244 -0.00263 -0.00329 0.00011 30 4YZ 0.00535 -0.00323 -0.00013 0.00261 0.00002 31 3 C 1S 0.00947 0.00716 -0.00664 0.00572 0.00197 32 2S 0.01598 -0.00751 0.01372 -0.03328 -0.00391 33 2PX -0.01395 0.12105 0.00595 0.06023 0.00460 34 2PY -0.09103 0.02349 0.00956 0.05155 0.00268 35 2PZ 0.06288 0.07216 0.08828 -0.01035 -0.00489 36 3S -0.02058 -0.01949 0.00712 -0.03123 -0.00338 37 3PX -0.00534 0.08767 0.01720 0.03952 0.00206 38 3PY -0.01666 0.01808 0.00191 0.01564 0.00127 39 3PZ 0.00407 0.04372 0.04173 0.00713 -0.00047 40 4XX -0.00163 -0.00327 -0.00219 0.00056 0.00031 41 4YY -0.00546 -0.00019 -0.00297 0.00071 -0.00004 42 4ZZ 0.00806 0.00416 0.00397 0.00238 -0.00013 43 4XY 0.00182 -0.00308 0.00027 -0.00168 -0.00014 44 4XZ -0.00125 0.00835 0.00080 0.00240 0.00008 45 4YZ -0.00542 -0.00080 -0.00012 0.00183 0.00041 46 4 C 1S -0.00219 -0.00079 -0.00504 0.00764 -0.00014 47 2S -0.01801 -0.00485 0.01555 -0.00396 0.00036 48 2PX 0.00516 -0.02906 -0.01319 -0.01655 -0.00090 49 2PY -0.08499 0.00005 0.04883 -0.00307 0.00028 50 2PZ 0.04252 0.00316 -0.01167 -0.04323 -0.00089 51 3S -0.00699 -0.00548 0.01195 0.00647 0.00071 52 3PX 0.02003 -0.02961 -0.02142 -0.02113 -0.00118 53 3PY -0.02323 -0.00540 0.00733 -0.00345 -0.00002 54 3PZ 0.02045 -0.01332 -0.00760 -0.02031 -0.00014 55 4XX -0.00182 0.00031 0.00178 0.00101 0.00010 56 4YY 0.00641 -0.00066 -0.00506 -0.00003 -0.00018 57 4ZZ -0.00234 0.00170 0.00134 -0.00003 0.00002 58 4XY -0.00039 0.00147 0.00021 0.00093 0.00005 59 4XZ 0.00340 0.00530 -0.00078 0.00191 -0.00005 60 4YZ 0.00410 0.00031 -0.00249 -0.00173 -0.00020 61 5 H 1S -0.06018 -0.00164 0.01990 0.00236 0.00081 62 2S -0.06560 0.00208 0.03592 0.00209 0.00147 63 6 H 1S 0.11163 -0.03752 0.03855 0.06087 -0.00203 64 2S 0.05136 -0.03642 0.02569 0.04161 0.00088 65 7 H 1S -0.05395 0.00252 -0.00018 0.01405 -0.00033 66 2S -0.05132 0.00957 -0.00649 0.02119 0.00003 67 8 H 1S 0.05322 -0.00062 -0.03275 0.00182 -0.00046 68 2S 0.05940 -0.00551 -0.04660 -0.00344 -0.00112 69 9 C 1S 0.00444 0.00641 0.00522 -0.00358 -0.00080 70 2S -0.01030 -0.01376 -0.00969 0.00673 0.00130 71 2PX -0.01306 -0.02221 0.01512 0.00045 -0.00055 72 2PY 0.01032 -0.00644 0.00586 -0.00697 0.00089 73 2PZ -0.02962 -0.01983 -0.03845 0.01133 0.00258 74 3S 0.01325 -0.04952 -0.02284 -0.00729 0.00150 75 3PX -0.00855 -0.01467 0.00354 -0.00516 -0.00067 76 3PY -0.00848 -0.01147 0.00722 -0.00016 0.00085 77 3PZ -0.00547 -0.00461 -0.01771 0.00544 0.00143 78 4XX -0.00076 -0.00586 -0.00178 -0.00163 -0.00001 79 4YY -0.00258 0.00026 -0.00013 0.00133 0.00005 80 4ZZ 0.00336 0.00567 0.00314 -0.00042 -0.00011 81 4XY -0.00144 -0.00151 0.00105 0.00007 -0.00001 82 4XZ -0.00060 0.00016 0.00100 0.00128 0.00005 83 4YZ -0.00064 0.00078 -0.00167 0.00106 0.00009 84 10 H 1S 0.02092 0.01982 0.02578 -0.00543 -0.00086 85 2S 0.02507 0.04660 0.03337 -0.00233 -0.00103 86 11 H 1S -0.01502 -0.03447 -0.00226 -0.00079 0.00050 87 2S -0.01376 -0.02833 -0.00082 -0.00004 0.00001 88 12 C 1S 0.01311 0.00380 -0.00348 -0.00236 -0.00035 89 2S -0.02268 -0.00986 0.00517 0.00299 0.00054 90 2PX 0.06531 0.02459 -0.01161 -0.01823 -0.00036 91 2PY -0.01718 0.01252 -0.00780 0.01600 -0.00008 92 2PZ -0.04682 -0.01384 0.02513 0.00412 0.00076 93 3S -0.06191 -0.01099 0.02380 0.01168 0.00171 94 3PX 0.03593 0.00871 -0.01073 -0.01062 -0.00035 95 3PY -0.01389 0.01969 0.00106 0.01567 0.00007 96 3PZ -0.02411 -0.00260 0.01505 0.00319 0.00046 97 4XX -0.00046 0.00163 0.00205 0.00065 0.00006 98 4YY 0.00085 -0.00143 -0.00180 0.00018 0.00000 99 4ZZ 0.00166 -0.00045 -0.00058 -0.00151 -0.00007 100 4XY -0.00174 -0.00133 0.00012 0.00093 -0.00001 101 4XZ 0.00292 0.00088 -0.00124 -0.00014 -0.00001 102 4YZ -0.00025 -0.00013 -0.00139 0.00026 0.00005 103 13 H 1S 0.02356 0.01370 0.00497 -0.00836 0.00027 104 2S 0.02297 0.02957 0.00938 0.00074 0.00023 105 14 H 1S 0.01612 -0.00418 -0.01296 -0.00567 -0.00017 106 2S 0.02477 0.00014 -0.01710 -0.00732 -0.00039 107 15 C 1S 0.00094 -0.00300 -0.00022 -0.00183 -0.00009 108 2S 0.00127 0.01040 0.00173 0.00465 0.00005 109 2PX 0.00188 0.00523 0.00230 0.00312 0.00001 110 2PY 0.00091 -0.00692 -0.00236 -0.00256 -0.00017 111 2PZ -0.00741 0.00285 -0.00161 0.00213 0.00037 112 3S 0.00125 0.00937 0.00196 0.00541 0.00004 113 3PX 0.00035 -0.01783 -0.00139 -0.00728 0.00007 114 3PY 0.00330 -0.00998 -0.00365 -0.00533 -0.00030 115 3PZ 0.00190 -0.00053 -0.00216 -0.00403 0.00023 116 4XX 0.00161 -0.00123 -0.00034 -0.00156 0.00007 117 4YY -0.00058 0.00008 0.00009 0.00036 -0.00007 118 4ZZ -0.00114 0.00004 0.00003 0.00055 0.00000 119 4XY 0.00034 0.00088 -0.00002 0.00038 0.00005 120 4XZ 0.00144 -0.00114 -0.00035 -0.00147 0.00000 121 4YZ 0.00193 0.00131 -0.00034 -0.00071 0.00005 122 16 C 1S 0.00054 -0.00684 0.00000 -0.00510 -0.00013 123 2S 0.00014 0.01758 0.00211 0.00932 0.00020 124 2PX -0.01600 0.06941 0.02336 0.04610 0.00029 125 2PY -0.01387 -0.01267 -0.00347 -0.00076 0.00023 126 2PZ -0.01086 0.06699 0.02405 0.03744 0.00057 127 3S -0.01583 0.02582 0.00756 0.02020 0.00058 128 3PX -0.01135 0.06200 0.02274 0.03712 0.00019 129 3PY -0.00543 -0.02752 -0.00859 -0.01205 -0.00002 130 3PZ -0.00497 0.04225 0.01208 0.02568 0.00055 131 4XX -0.00046 0.00154 0.00065 0.00092 0.00000 132 4YY 0.00001 0.00039 -0.00041 0.00063 0.00001 133 4ZZ 0.00080 -0.00298 -0.00042 -0.00198 -0.00004 134 4XY 0.00111 0.00146 -0.00024 0.00013 -0.00005 135 4XZ -0.00195 -0.00054 0.00065 0.00062 0.00002 136 4YZ 0.00064 0.00051 -0.00063 0.00050 -0.00004 137 17 C 1S 0.00181 -0.00602 -0.00355 -0.00327 -0.00073 138 2S -0.00137 0.01485 0.00374 0.01038 0.00068 139 2PX 0.02214 0.02983 -0.00268 0.00666 -0.00075 140 2PY 0.01124 0.01357 0.00680 0.00129 0.00005 141 2PZ 0.00470 0.01379 -0.00870 0.01235 -0.00027 142 3S 0.00523 0.02069 0.00411 0.01026 0.00014 143 3PX 0.01598 0.02878 -0.00352 0.01177 0.00002 144 3PY -0.00057 0.00180 -0.00221 0.00331 0.00001 145 3PZ 0.00405 0.01374 -0.00167 0.00582 -0.00049 146 4XX -0.00201 -0.00155 -0.00031 0.00088 -0.00008 147 4YY -0.00025 0.00116 0.00011 0.00057 0.00000 148 4ZZ 0.00264 -0.00164 -0.00033 -0.00229 0.00003 149 4XY 0.00148 -0.00405 -0.00142 -0.00286 -0.00001 150 4XZ -0.00013 -0.00435 -0.00108 -0.00204 -0.00014 151 4YZ -0.00005 -0.00457 -0.00177 -0.00225 -0.00004 152 18 H 1S -0.00791 0.00601 0.00032 0.00599 0.00017 153 2S -0.01359 -0.00451 0.00105 0.00647 0.00001 154 19 H 1S 0.00977 -0.01278 -0.00786 -0.00834 -0.00030 155 2S 0.01501 -0.03174 -0.01640 -0.01833 -0.00041 156 20 H 1S 0.00796 0.01781 0.01074 0.00167 0.00048 157 2S 0.00757 0.02038 0.01380 0.00013 0.00043 158 21 H 1S 0.00698 -0.00701 -0.00194 -0.00765 0.00009 159 2S 0.01047 -0.02741 -0.00600 -0.02104 0.00027 160 22 O 1S -0.00149 0.00036 -0.00011 0.00205 0.00009 161 2S 0.00641 -0.00155 -0.00105 -0.00568 -0.00030 162 2PX 0.00853 -0.02170 -0.00217 -0.01803 0.00010 163 2PY 0.00834 0.00126 0.00103 -0.00503 -0.00007 164 2PZ -0.01134 -0.03542 0.00041 -0.01215 -0.00015 165 3S 0.00587 0.00152 0.00014 -0.00464 -0.00071 166 3PX 0.00558 -0.02051 -0.00226 -0.01529 0.00000 167 3PY 0.00722 0.00686 0.00143 -0.00110 -0.00011 168 3PZ -0.00620 -0.03490 -0.00288 -0.01449 -0.00016 169 4XX -0.00044 0.00213 0.00082 0.00124 0.00003 170 4YY 0.00061 0.00047 -0.00010 0.00001 0.00001 171 4ZZ -0.00001 -0.00210 -0.00084 -0.00107 -0.00001 172 4XY 0.00006 -0.00107 -0.00008 -0.00071 0.00001 173 4XZ -0.00034 -0.00041 0.00016 -0.00001 0.00000 174 4YZ -0.00041 -0.00051 0.00018 0.00003 -0.00001 175 23 O 1S 0.00144 -0.00170 0.00117 -0.00120 0.00003 176 2S -0.00728 0.00501 -0.00105 0.00429 0.00029 177 2PX 0.02296 0.00607 -0.00431 -0.01173 0.00189 178 2PY -0.00490 -0.01113 -0.00433 -0.00846 -0.00082 179 2PZ 0.05106 -0.00745 -0.01535 -0.03940 0.00109 180 3S -0.00297 0.01931 -0.00177 0.00850 0.00056 181 3PX 0.01867 -0.00007 -0.00418 -0.01153 0.00131 182 3PY -0.00434 -0.01577 -0.00375 -0.00897 -0.00067 183 3PZ 0.03327 -0.00944 -0.01007 -0.02902 0.00086 184 4XX 0.00091 -0.00020 -0.00041 -0.00044 -0.00003 185 4YY 0.00034 0.00150 0.00035 0.00067 0.00004 186 4ZZ -0.00145 -0.00106 0.00060 0.00020 -0.00004 187 4XY -0.00080 0.00012 0.00034 0.00044 -0.00009 188 4XZ 0.00037 -0.00182 -0.00029 -0.00077 -0.00007 189 4YZ -0.00217 -0.00051 0.00048 0.00129 -0.00002 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00055 0.00110 28 4XY 0.00010 -0.00021 0.00077 29 4XZ 0.00028 -0.00017 0.00002 0.00070 30 4YZ -0.00006 0.00015 -0.00032 -0.00039 0.00134 31 3 C 1S 0.00121 -0.00362 -0.00128 0.00125 0.00482 32 2S -0.00333 0.00683 0.00250 -0.00243 -0.00896 33 2PX 0.00045 -0.00425 0.00553 -0.00985 0.00406 34 2PY 0.01327 -0.00905 0.00056 0.00317 -0.00230 35 2PZ -0.00352 -0.00331 0.00434 -0.00244 -0.00890 36 3S -0.00245 0.00650 0.00289 0.00010 -0.01073 37 3PX 0.00142 -0.00442 0.00489 -0.00561 0.00132 38 3PY 0.00390 -0.00289 -0.00013 -0.00002 -0.00060 39 3PZ -0.00120 -0.00262 0.00337 -0.00237 -0.00332 40 4XX -0.00012 0.00007 -0.00022 0.00014 0.00052 41 4YY 0.00096 -0.00069 0.00013 0.00045 -0.00038 42 4ZZ -0.00047 0.00016 -0.00017 -0.00046 0.00038 43 4XY -0.00005 0.00002 0.00001 0.00021 0.00005 44 4XZ 0.00026 -0.00040 -0.00009 0.00017 -0.00030 45 4YZ -0.00008 0.00031 -0.00014 -0.00007 0.00039 46 4 C 1S -0.00100 -0.00001 0.00018 0.00027 -0.00211 47 2S 0.00208 -0.00008 -0.00030 -0.00062 0.00444 48 2PX -0.00238 0.00204 -0.00905 0.00203 -0.00466 49 2PY 0.00428 -0.00059 0.00091 -0.00086 0.00633 50 2PZ 0.00262 0.00258 -0.00719 -0.00004 0.00605 51 3S 0.00177 0.00061 -0.00034 -0.00094 0.00699 52 3PX -0.00133 0.00192 -0.00702 0.00233 -0.00236 53 3PY 0.00120 0.00061 0.00063 -0.00008 0.00322 54 3PZ -0.00025 0.00243 -0.00475 -0.00025 0.00245 55 4XX -0.00014 0.00001 0.00025 -0.00002 -0.00016 56 4YY -0.00003 -0.00025 0.00002 0.00012 -0.00015 57 4ZZ 0.00017 0.00009 -0.00023 0.00001 -0.00012 58 4XY -0.00007 -0.00001 -0.00017 -0.00005 -0.00015 59 4XZ -0.00008 0.00001 -0.00047 0.00007 -0.00009 60 4YZ 0.00038 -0.00028 -0.00009 0.00005 0.00029 61 5 H 1S 0.00187 0.00087 0.00413 0.00003 -0.00776 62 2S -0.00152 0.00200 0.00450 -0.00047 -0.00806 63 6 H 1S -0.00398 0.00568 -0.00595 -0.00815 0.01198 64 2S -0.00348 0.00601 -0.00552 -0.00608 0.01152 65 7 H 1S 0.00812 -0.00390 0.00110 0.00251 -0.00540 66 2S 0.00887 -0.00647 0.00127 0.00294 -0.00316 67 8 H 1S -0.00128 -0.00063 -0.00001 0.00045 -0.00187 68 2S -0.00111 -0.00081 -0.00060 0.00118 -0.00241 69 9 C 1S 0.00084 -0.00123 -0.00009 0.00097 -0.00088 70 2S -0.00166 0.00202 0.00010 -0.00212 0.00188 71 2PX 0.00297 -0.00498 -0.00083 0.00441 -0.00293 72 2PY -0.00122 0.00142 0.00141 -0.00173 0.00217 73 2PZ -0.00318 0.00489 0.00066 -0.00494 0.00269 74 3S -0.00463 0.00426 -0.00151 -0.00276 0.00347 75 3PX 0.00173 -0.00267 0.00010 0.00257 -0.00249 76 3PY 0.00016 0.00012 0.00119 -0.00113 0.00223 77 3PZ -0.00177 0.00201 -0.00006 -0.00265 0.00177 78 4XX -0.00013 0.00034 -0.00024 0.00028 0.00002 79 4YY 0.00035 -0.00027 0.00006 0.00006 -0.00004 80 4ZZ -0.00012 -0.00016 0.00026 -0.00023 -0.00020 81 4XY -0.00008 -0.00007 -0.00006 0.00010 -0.00004 82 4XZ 0.00025 -0.00033 -0.00008 0.00020 0.00006 83 4YZ 0.00006 0.00005 0.00005 -0.00018 0.00002 84 10 H 1S 0.00025 -0.00164 0.00076 0.00061 -0.00052 85 2S 0.00042 -0.00286 0.00152 0.00015 -0.00176 86 11 H 1S 0.00001 -0.00025 -0.00095 0.00152 -0.00018 87 2S 0.00008 0.00050 -0.00208 0.00261 -0.00057 88 12 C 1S -0.00016 0.00006 -0.00019 0.00011 0.00014 89 2S 0.00029 -0.00012 0.00042 -0.00015 -0.00067 90 2PX 0.00029 -0.00036 0.00099 -0.00019 0.00117 91 2PY 0.00184 -0.00130 -0.00100 0.00036 0.00007 92 2PZ -0.00088 0.00025 0.00074 -0.00048 -0.00095 93 3S 0.00200 -0.00190 0.00316 -0.00127 -0.00103 94 3PX 0.00052 -0.00053 0.00054 -0.00016 0.00135 95 3PY 0.00223 -0.00173 -0.00070 0.00043 0.00022 96 3PZ -0.00037 -0.00022 0.00025 -0.00036 -0.00098 97 4XX 0.00001 -0.00005 0.00043 -0.00007 0.00011 98 4YY -0.00009 0.00003 -0.00006 0.00001 -0.00010 99 4ZZ 0.00003 0.00008 -0.00040 0.00004 0.00011 100 4XY 0.00007 -0.00016 -0.00004 0.00014 -0.00020 101 4XZ -0.00004 0.00002 0.00000 0.00002 -0.00009 102 4YZ -0.00002 0.00011 0.00006 -0.00013 0.00019 103 13 H 1S -0.00023 0.00005 0.00205 -0.00071 0.00073 104 2S -0.00044 0.00039 0.00214 -0.00074 0.00096 105 14 H 1S 0.00009 0.00061 -0.00118 0.00007 0.00062 106 2S -0.00011 0.00099 -0.00307 0.00015 0.00105 107 15 C 1S 0.00002 -0.00012 0.00007 -0.00017 0.00003 108 2S -0.00008 0.00036 -0.00038 0.00037 -0.00012 109 2PX 0.00020 0.00074 -0.00013 0.00031 0.00002 110 2PY 0.00003 0.00072 -0.00085 0.00048 -0.00029 111 2PZ 0.00024 -0.00003 -0.00004 -0.00002 -0.00005 112 3S -0.00007 0.00060 -0.00040 0.00059 -0.00008 113 3PX -0.00005 0.00013 0.00075 -0.00012 0.00037 114 3PY -0.00019 0.00076 -0.00114 0.00051 -0.00010 115 3PZ -0.00008 -0.00071 0.00007 -0.00021 -0.00012 116 4XX -0.00006 -0.00019 0.00006 -0.00005 -0.00002 117 4YY 0.00001 0.00006 -0.00001 0.00003 0.00001 118 4ZZ 0.00006 0.00007 0.00001 0.00000 0.00002 119 4XY 0.00001 -0.00007 0.00009 -0.00002 0.00002 120 4XZ -0.00009 -0.00016 0.00003 -0.00003 -0.00001 121 4YZ -0.00002 -0.00013 0.00014 -0.00003 0.00003 122 16 C 1S -0.00010 0.00004 0.00000 -0.00007 -0.00005 123 2S 0.00011 -0.00016 -0.00028 0.00010 -0.00032 124 2PX -0.00035 0.00074 -0.00042 0.00113 0.00001 125 2PY 0.00051 -0.00118 0.00071 -0.00026 0.00007 126 2PZ -0.00016 0.00058 0.00046 0.00087 0.00003 127 3S 0.00130 -0.00033 -0.00078 0.00070 0.00103 128 3PX -0.00030 0.00036 -0.00031 0.00039 -0.00091 129 3PY 0.00056 -0.00039 -0.00069 0.00028 0.00071 130 3PZ 0.00012 0.00040 -0.00021 0.00058 0.00087 131 4XX 0.00004 0.00008 0.00016 -0.00003 0.00005 132 4YY 0.00000 0.00000 -0.00008 0.00003 -0.00004 133 4ZZ -0.00003 -0.00006 0.00002 -0.00005 0.00001 134 4XY -0.00008 0.00023 -0.00031 0.00019 -0.00002 135 4XZ 0.00006 -0.00007 0.00031 -0.00005 0.00011 136 4YZ -0.00008 0.00020 -0.00030 0.00021 -0.00004 137 17 C 1S -0.00019 -0.00079 0.00064 -0.00042 0.00008 138 2S -0.00014 0.00054 -0.00110 0.00088 -0.00014 139 2PX -0.00203 0.00379 -0.00483 0.00371 -0.00084 140 2PY -0.00055 0.00138 -0.00092 0.00057 -0.00005 141 2PZ -0.00171 0.00331 -0.00453 0.00410 -0.00075 142 3S -0.00167 0.00223 -0.00139 0.00138 -0.00157 143 3PX -0.00135 0.00275 -0.00429 0.00247 0.00007 144 3PY 0.00028 0.00112 -0.00220 0.00125 0.00037 145 3PZ -0.00116 0.00202 -0.00254 0.00261 -0.00142 146 4XX 0.00002 0.00034 -0.00016 0.00009 0.00004 147 4YY 0.00008 -0.00010 0.00001 -0.00003 -0.00002 148 4ZZ -0.00005 -0.00020 0.00016 -0.00007 0.00003 149 4XY 0.00003 -0.00001 -0.00002 0.00001 -0.00002 150 4XZ -0.00004 0.00024 -0.00009 0.00012 0.00001 151 4YZ -0.00001 -0.00005 -0.00005 0.00003 -0.00003 152 18 H 1S 0.00029 0.00050 -0.00017 0.00018 0.00001 153 2S 0.00042 0.00117 0.00023 0.00015 0.00039 154 19 H 1S -0.00033 0.00053 -0.00141 0.00031 -0.00024 155 2S -0.00052 0.00087 -0.00233 0.00077 0.00015 156 20 H 1S 0.00024 -0.00076 0.00114 -0.00097 0.00011 157 2S 0.00047 -0.00211 0.00285 -0.00166 -0.00013 158 21 H 1S -0.00041 -0.00097 0.00025 -0.00031 -0.00007 159 2S -0.00060 -0.00197 0.00113 -0.00088 0.00011 160 22 O 1S 0.00005 -0.00009 0.00039 0.00001 0.00016 161 2S -0.00012 0.00025 -0.00091 0.00006 -0.00020 162 2PX -0.00069 -0.00045 -0.00128 -0.00034 -0.00087 163 2PY -0.00036 0.00042 -0.00035 0.00013 -0.00017 164 2PZ -0.00069 -0.00152 -0.00076 -0.00058 -0.00064 165 3S -0.00057 0.00027 -0.00184 0.00001 -0.00139 166 3PX -0.00055 -0.00055 -0.00063 -0.00044 -0.00081 167 3PY -0.00039 0.00036 -0.00066 0.00009 -0.00040 168 3PZ -0.00043 -0.00104 -0.00052 -0.00047 -0.00035 169 4XX 0.00000 -0.00003 0.00005 0.00001 0.00004 170 4YY 0.00000 0.00003 -0.00008 0.00003 0.00002 171 4ZZ 0.00005 0.00005 0.00003 0.00001 0.00007 172 4XY -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 173 4XZ 0.00001 -0.00003 0.00012 0.00000 0.00004 174 4YZ -0.00004 -0.00001 -0.00008 0.00002 -0.00002 175 23 O 1S 0.00028 0.00067 -0.00020 0.00018 -0.00005 176 2S -0.00039 -0.00127 0.00052 -0.00032 -0.00006 177 2PX -0.00082 -0.00346 0.00193 -0.00084 0.00022 178 2PY -0.00040 -0.00045 -0.00018 -0.00034 -0.00009 179 2PZ -0.00148 -0.00451 0.00238 -0.00090 -0.00001 180 3S -0.00028 -0.00241 0.00047 -0.00121 0.00080 181 3PX -0.00044 -0.00271 0.00153 -0.00093 0.00048 182 3PY -0.00032 -0.00014 0.00013 -0.00014 -0.00010 183 3PZ -0.00085 -0.00364 0.00237 -0.00098 0.00000 184 4XX -0.00010 0.00012 -0.00017 0.00017 -0.00007 185 4YY 0.00003 0.00001 0.00003 0.00002 -0.00007 186 4ZZ 0.00006 0.00005 0.00013 -0.00009 0.00001 187 4XY 0.00003 0.00014 -0.00008 0.00003 -0.00004 188 4XZ -0.00002 0.00007 -0.00003 0.00004 0.00001 189 4YZ 0.00009 0.00013 -0.00005 -0.00001 0.00001 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.06108 0.32600 33 2PX 0.00137 0.00135 0.34895 34 2PY -0.00186 -0.00372 -0.01259 0.41139 35 2PZ -0.00409 0.00570 -0.03323 -0.01965 0.39186 36 3S -0.19678 0.28869 -0.04142 0.00160 0.00462 37 3PX 0.00513 -0.00814 0.20157 0.02642 0.03981 38 3PY 0.00719 0.00824 0.02145 0.13271 -0.01205 39 3PZ 0.00797 -0.01693 0.04362 0.00315 0.16554 40 4XX -0.01165 -0.01268 -0.00008 -0.00550 -0.00825 41 4YY -0.01845 0.00165 -0.00442 0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 0.00382 -0.00996 0.00779 43 4XY 0.00144 -0.00305 -0.00713 -0.00232 0.00297 44 4XZ 0.00268 -0.00572 0.00067 0.00585 0.00628 45 4YZ 0.00106 -0.00231 0.00357 0.00096 -0.01163 46 4 C 1S -0.00459 0.00658 -0.00371 -0.01012 -0.00313 47 2S 0.00658 -0.01954 0.00845 0.02795 0.01041 48 2PX -0.00371 0.00845 -0.10395 -0.02503 -0.03146 49 2PY 0.01012 -0.02795 0.02503 0.03608 0.01683 50 2PZ -0.00313 0.01042 -0.03147 -0.01683 -0.05690 51 3S 0.02760 -0.02935 0.01386 0.03316 -0.02658 52 3PX -0.00343 0.00831 -0.09452 -0.02861 -0.04063 53 3PY 0.01020 -0.00626 0.00784 -0.01048 -0.02201 54 3PZ -0.00253 0.00977 -0.02867 -0.01664 -0.04661 55 4XX -0.00044 -0.00028 0.00117 0.00089 0.00130 56 4YY -0.00079 0.00055 -0.00141 -0.00117 -0.00177 57 4ZZ -0.00044 -0.00001 -0.00073 0.00036 0.00002 58 4XY 0.00018 -0.00039 0.00017 0.00082 0.00109 59 4XZ -0.00002 -0.00047 -0.00135 0.00009 -0.00096 60 4YZ 0.00037 -0.00055 0.00099 0.00066 -0.00217 61 5 H 1S -0.00745 0.01733 0.00073 -0.01537 0.03355 62 2S -0.01207 0.02472 0.00396 -0.03065 0.06995 63 6 H 1S 0.01303 -0.02811 0.00993 0.00382 -0.04387 64 2S 0.01856 -0.03297 0.02490 -0.00036 -0.09601 65 7 H 1S -0.05974 0.11313 -0.03568 0.26354 -0.01520 66 2S -0.01318 0.02654 -0.02583 0.24292 0.00123 67 8 H 1S -0.00248 0.00754 -0.00732 -0.00905 -0.00836 68 2S -0.00361 0.01354 -0.02064 -0.02462 -0.02719 69 9 C 1S 0.01244 -0.02357 -0.03607 0.02997 0.04416 70 2S -0.02396 0.03949 0.07419 -0.05501 -0.09016 71 2PX 0.04790 -0.10348 -0.10579 0.09323 0.15609 72 2PY -0.02374 0.04948 0.08844 -0.03186 -0.07090 73 2PZ -0.04592 0.09406 0.13906 -0.08291 -0.13094 74 3S 0.00574 0.02217 0.05713 -0.11779 -0.11983 75 3PX 0.00940 -0.03226 -0.05669 0.04711 0.07740 76 3PY -0.00508 0.00884 0.04982 0.00331 -0.03350 77 3PZ -0.00844 0.03021 0.07259 -0.04276 -0.05938 78 4XX -0.00124 0.00156 -0.00791 -0.00281 -0.00508 79 4YY 0.00066 -0.00218 -0.00160 0.00988 0.00164 80 4ZZ -0.00153 0.00225 0.00636 -0.00273 0.00848 81 4XY 0.00307 -0.00570 -0.00321 -0.00243 0.00650 82 4XZ 0.00455 -0.00898 -0.00379 0.00623 0.00419 83 4YZ -0.00296 0.00534 0.00633 0.00254 -0.00393 84 10 H 1S 0.00836 -0.01923 -0.00781 0.00216 0.03479 85 2S 0.01324 -0.02578 0.00587 0.01065 0.08286 86 11 H 1S 0.00784 -0.02317 -0.02370 0.00466 0.01467 87 2S 0.01198 -0.02844 -0.06285 0.00792 0.01758 88 12 C 1S -0.00188 0.00452 0.00258 -0.00947 -0.00507 89 2S 0.00482 -0.00915 -0.01152 0.01815 0.01179 90 2PX -0.00233 0.01074 0.01516 -0.00543 -0.01074 91 2PY 0.01008 -0.02605 -0.02638 0.03533 0.01528 92 2PZ 0.00332 -0.00980 -0.00895 0.00623 0.01170 93 3S -0.00249 -0.01275 0.02497 0.07999 0.03943 94 3PX 0.00056 0.00525 0.01174 -0.00078 -0.01385 95 3PY 0.00694 -0.02183 -0.01114 0.05358 0.01823 96 3PZ -0.00008 -0.00677 -0.00007 0.00805 0.01470 97 4XX 0.00016 -0.00042 0.00365 0.00128 0.00196 98 4YY -0.00049 0.00081 -0.00065 -0.00189 -0.00247 99 4ZZ -0.00026 0.00065 -0.00200 -0.00081 -0.00116 100 4XY 0.00116 -0.00266 -0.00330 0.00360 0.00442 101 4XZ -0.00026 0.00086 0.00015 -0.00083 -0.00124 102 4YZ -0.00106 0.00215 0.00485 -0.00279 -0.00362 103 13 H 1S -0.00198 0.00839 0.02437 -0.00437 -0.00381 104 2S -0.00264 0.00790 0.03233 -0.01229 -0.00475 105 14 H 1S -0.00412 0.01082 0.00465 -0.01090 -0.01587 106 2S -0.00541 0.01200 0.00031 -0.02098 -0.02861 107 15 C 1S 0.00027 0.00024 0.00298 0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 -0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 -0.00154 -0.00334 110 2PY -0.00231 0.00450 -0.02133 -0.00326 -0.00770 111 2PZ -0.00019 0.00112 0.00274 0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01461 -0.00083 -0.00543 113 3PX -0.00091 0.00222 -0.00299 -0.00133 -0.00394 114 3PY -0.00177 0.00297 -0.02403 -0.00634 -0.01165 115 3PZ 0.00031 -0.00114 0.01039 0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 -0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 -0.00017 -0.00010 119 4XY 0.00018 -0.00052 0.00176 0.00062 0.00084 120 4XZ 0.00032 -0.00043 0.00163 0.00015 0.00077 121 4YZ 0.00046 -0.00087 0.00279 0.00053 0.00119 122 16 C 1S -0.00087 0.00340 -0.00345 -0.00462 -0.00223 123 2S 0.00284 -0.00361 0.00871 0.00685 0.00600 124 2PX 0.00614 -0.01795 0.00239 0.00664 0.00500 125 2PY 0.00131 -0.00281 0.01762 0.01472 0.00876 126 2PZ 0.00598 -0.01531 0.01206 0.00694 0.00835 127 3S -0.00273 -0.01789 0.00113 0.04084 -0.00820 128 3PX 0.00469 -0.01285 0.00853 0.00807 0.02081 129 3PY -0.00257 -0.00144 -0.01041 0.01209 -0.01393 130 3PZ 0.00230 -0.01589 0.00856 0.00736 -0.00722 131 4XX -0.00010 0.00008 0.00067 -0.00035 0.00020 132 4YY 0.00014 -0.00011 -0.00040 0.00009 -0.00049 133 4ZZ -0.00016 0.00093 0.00007 -0.00083 -0.00005 134 4XY -0.00029 0.00009 -0.00546 -0.00217 -0.00308 135 4XZ 0.00012 -0.00031 0.00234 0.00092 0.00171 136 4YZ -0.00042 0.00030 -0.00522 -0.00158 -0.00311 137 17 C 1S -0.00178 0.00203 0.01015 0.00432 0.00361 138 2S 0.00088 -0.01175 -0.01513 -0.00318 -0.00713 139 2PX -0.00337 0.00217 -0.09618 -0.03273 -0.05344 140 2PY 0.00036 -0.00341 -0.02837 -0.01781 -0.01151 141 2PZ -0.00708 0.00896 -0.08499 -0.02216 -0.05579 142 3S 0.01627 -0.00059 -0.03824 -0.03810 0.00095 143 3PX 0.00364 -0.00783 -0.05824 -0.02307 -0.04996 144 3PY -0.00003 -0.00570 -0.03775 0.00624 -0.02707 145 3PZ 0.00155 0.00701 -0.05985 -0.01612 -0.01993 146 4XX -0.00145 0.00260 -0.00450 -0.00217 -0.00488 147 4YY -0.00025 -0.00060 0.00146 0.00225 0.00099 148 4ZZ -0.00002 -0.00077 0.00198 0.00006 0.00252 149 4XY -0.00060 0.00158 -0.00189 0.00082 -0.00154 150 4XZ -0.00108 0.00262 -0.00601 -0.00199 -0.00294 151 4YZ -0.00072 0.00176 -0.00142 0.00062 -0.00120 152 18 H 1S -0.00090 0.00132 -0.00532 -0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 -0.00334 -0.00851 154 19 H 1S -0.00232 0.00538 -0.01953 -0.00854 -0.01188 155 2S -0.00405 0.00722 -0.03565 -0.01617 -0.03080 156 20 H 1S 0.00589 -0.01362 0.02038 0.00124 0.02040 157 2S 0.00655 -0.01226 0.04793 0.01064 0.04126 158 21 H 1S 0.00153 -0.00249 0.01279 0.00197 0.00486 159 2S 0.00193 -0.00161 0.02779 0.00339 0.00985 160 22 O 1S 0.00002 -0.00146 0.00291 0.00133 0.00101 161 2S -0.00038 0.00284 -0.00860 -0.00304 -0.00527 162 2PX -0.00122 0.00718 -0.00222 -0.00519 -0.00202 163 2PY -0.00050 0.00170 -0.00768 -0.00657 -0.00397 164 2PZ -0.00102 0.00620 0.00801 0.00389 0.00418 165 3S 0.00101 0.00704 -0.01489 -0.00945 0.00560 166 3PX -0.00035 0.00720 0.00157 -0.00442 0.00312 167 3PY -0.00002 0.00141 -0.00584 -0.00675 -0.00124 168 3PZ -0.00184 0.00706 0.00302 0.00182 -0.00072 169 4XX 0.00036 -0.00081 0.00128 0.00060 0.00032 170 4YY -0.00018 -0.00013 -0.00076 0.00003 -0.00104 171 4ZZ -0.00033 0.00024 -0.00126 -0.00029 -0.00124 172 4XY 0.00006 0.00026 0.00034 0.00010 0.00031 173 4XZ 0.00003 -0.00020 0.00061 0.00015 0.00021 174 4YZ -0.00003 0.00005 -0.00071 -0.00019 -0.00044 175 23 O 1S -0.00086 0.00337 -0.01007 -0.00120 -0.00238 176 2S 0.00268 -0.00668 0.02196 0.00203 0.00742 177 2PX 0.00889 -0.01757 0.06628 0.01290 0.02472 178 2PY 0.00038 0.00094 -0.00086 -0.00425 -0.00146 179 2PZ 0.00866 -0.01317 0.06209 0.01558 0.02920 180 3S 0.00061 -0.01746 0.05592 0.00874 0.00523 181 3PX 0.00484 -0.01409 0.05226 0.01129 0.01698 182 3PY -0.00011 0.00345 -0.00651 -0.00475 -0.00072 183 3PZ 0.00749 -0.00983 0.05298 0.01507 0.02888 184 4XX -0.00003 0.00044 -0.00442 -0.00134 -0.00168 185 4YY 0.00025 0.00059 0.00046 0.00067 0.00094 186 4ZZ 0.00030 0.00092 0.00040 -0.00037 0.00115 187 4XY -0.00038 0.00095 -0.00295 -0.00044 -0.00067 188 4XZ -0.00027 0.00084 -0.00236 -0.00032 -0.00077 189 4YZ -0.00036 0.00061 -0.00133 0.00013 -0.00079 36 37 38 39 40 36 3S 0.29354 37 3PX -0.03135 0.13459 38 3PY -0.00442 0.02086 0.05435 39 3PZ -0.02128 0.05104 0.00138 0.08687 40 4XX -0.01007 -0.00215 -0.00209 -0.00292 0.00127 41 4YY 0.00408 -0.00070 0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 0.00300 -0.00273 0.00383 0.00022 43 4XY -0.00191 -0.00336 -0.00167 0.00000 0.00012 44 4XZ -0.00466 0.00247 0.00207 0.00273 -0.00009 45 4YZ -0.00247 0.00016 0.00083 -0.00367 0.00033 46 4 C 1S 0.02759 -0.00343 -0.01020 -0.00253 -0.00044 47 2S -0.02935 0.00831 0.00626 0.00977 -0.00028 48 2PX 0.01389 -0.09452 -0.00785 -0.02866 0.00117 49 2PY -0.03316 0.02861 -0.01048 0.01664 -0.00089 50 2PZ -0.02656 -0.04064 0.02200 -0.04661 0.00130 51 3S -0.04354 0.01186 0.00696 -0.00804 0.00016 52 3PX 0.01188 -0.08214 -0.00690 -0.03536 0.00162 53 3PY -0.00697 0.00689 -0.01224 -0.00961 0.00008 54 3PZ -0.00803 -0.03537 0.00961 -0.03040 0.00069 55 4XX 0.00016 0.00162 -0.00008 0.00069 0.00004 56 4YY 0.00058 -0.00113 0.00026 -0.00130 -0.00005 57 4ZZ 0.00039 -0.00100 0.00042 0.00006 0.00011 58 4XY -0.00049 -0.00039 0.00061 0.00089 -0.00008 59 4XZ -0.00045 -0.00136 0.00046 -0.00148 0.00005 60 4YZ -0.00199 0.00057 0.00084 -0.00190 0.00002 61 5 H 1S 0.03976 0.00069 -0.00619 0.02891 -0.00008 62 2S 0.04600 0.00682 -0.01435 0.04556 -0.00094 63 6 H 1S -0.05137 -0.00537 0.00706 -0.01815 0.00274 64 2S -0.05570 -0.00627 0.00968 -0.03605 0.00426 65 7 H 1S 0.11156 -0.00248 0.08502 -0.01080 -0.00811 66 2S 0.03260 0.00816 0.07297 0.00333 -0.00547 67 8 H 1S 0.00683 -0.00885 0.00887 -0.00707 0.00003 68 2S 0.01579 -0.02052 0.00300 -0.01989 0.00000 69 9 C 1S 0.00108 -0.00169 0.00483 0.00524 -0.00217 70 2S 0.01380 0.01259 -0.01501 -0.01805 0.00325 71 2PX -0.06879 -0.04388 0.00852 0.05917 0.00835 72 2PY 0.03175 0.03958 -0.01131 -0.02975 0.00373 73 2PZ 0.09340 0.03897 -0.01734 -0.04188 0.00581 74 3S -0.00960 -0.01346 -0.02719 -0.03146 0.00542 75 3PX -0.01393 -0.02374 0.00357 0.02816 0.00302 76 3PY 0.00118 0.02541 -0.00175 -0.00868 0.00205 77 3PZ 0.02438 0.02247 -0.00470 -0.01695 0.00314 78 4XX 0.00362 -0.00668 -0.00209 -0.00403 0.00072 79 4YY -0.00155 0.00045 0.00350 0.00121 -0.00030 80 4ZZ -0.00028 0.00567 -0.00006 0.00431 -0.00057 81 4XY -0.00384 -0.00178 -0.00226 0.00329 0.00043 82 4XZ -0.00794 -0.00103 0.00120 0.00202 0.00031 83 4YZ 0.00518 0.00285 0.00178 -0.00106 0.00007 84 10 H 1S -0.03973 0.00862 -0.00045 0.01726 -0.00315 85 2S -0.04434 0.02829 0.00503 0.03715 -0.00459 86 11 H 1S -0.01004 -0.02695 -0.01210 0.00690 0.00852 87 2S -0.00441 -0.04469 -0.01397 -0.00202 0.00744 88 12 C 1S 0.00063 0.00005 -0.00297 -0.00497 0.00045 89 2S -0.00690 -0.00391 0.00873 0.00965 -0.00095 90 2PX -0.01495 0.01466 0.02170 -0.02705 0.00047 91 2PY -0.02631 -0.01499 0.01262 0.01784 -0.00243 92 2PZ -0.01130 -0.00689 -0.01255 0.01018 -0.00109 93 3S -0.00945 0.02905 0.02681 0.03636 -0.00264 94 3PX -0.01044 0.00962 0.01197 -0.01674 -0.00002 95 3PY -0.01954 -0.00004 0.01613 0.01327 -0.00159 96 3PZ -0.00764 -0.00018 -0.00303 0.01048 -0.00061 97 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 98 4YY 0.00049 -0.00173 -0.00037 -0.00042 0.00006 99 4ZZ 0.00034 -0.00215 0.00033 -0.00125 0.00010 100 4XY -0.00074 -0.00167 -0.00002 0.00246 0.00019 101 4XZ 0.00067 0.00003 0.00076 -0.00127 0.00006 102 4YZ 0.00239 0.00205 -0.00053 -0.00114 0.00022 103 13 H 1S -0.00715 0.02215 0.00996 -0.01260 -0.00032 104 2S -0.00385 0.02883 0.00251 -0.01210 -0.00043 105 14 H 1S 0.01434 -0.00147 0.00439 -0.00935 0.00148 106 2S 0.01288 -0.01138 0.00184 -0.01853 0.00239 107 15 C 1S -0.00368 0.00194 0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 -0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 -0.00221 -0.01195 -0.00057 110 2PY 0.01392 -0.01393 0.00028 -0.01122 -0.00046 111 2PZ 0.00543 0.00371 -0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00692 -0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 0.00249 -0.00283 -0.00001 114 3PY 0.00332 -0.01832 -0.00133 -0.01093 0.00026 115 3PZ -0.00744 0.00652 0.00362 0.00588 0.00012 116 4XX -0.00272 0.00166 0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 -0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 -0.00126 -0.00035 -0.00006 119 4XY 0.00033 0.00147 0.00048 0.00065 -0.00003 120 4XZ -0.00332 0.00067 0.00188 0.00154 0.00013 121 4YZ -0.00359 0.00202 0.00136 0.00160 0.00013 122 16 C 1S -0.00191 -0.00291 0.00120 -0.00259 0.00024 123 2S -0.00263 0.00729 0.00026 0.00498 -0.00030 124 2PX 0.00496 0.01484 -0.01266 -0.00067 0.00127 125 2PY -0.00300 0.01430 -0.00282 0.01855 -0.00119 126 2PZ -0.00919 0.02574 -0.00905 -0.00178 0.00139 127 3S -0.00974 0.00298 0.00289 -0.00038 0.00013 128 3PX 0.00119 0.01712 -0.00775 0.00678 0.00034 129 3PY -0.00633 -0.01234 0.00361 -0.00139 0.00014 130 3PZ -0.00801 0.01411 -0.00453 -0.00697 0.00142 131 4XX 0.00043 0.00098 -0.00086 -0.00015 -0.00003 132 4YY 0.00088 -0.00024 -0.00030 -0.00009 0.00002 133 4ZZ -0.00051 -0.00054 0.00100 -0.00011 0.00000 134 4XY -0.00001 -0.00373 -0.00080 -0.00275 0.00022 135 4XZ 0.00077 0.00234 -0.00078 0.00178 -0.00009 136 4YZ 0.00202 -0.00404 -0.00121 -0.00259 0.00017 137 17 C 1S 0.00643 -0.00003 0.00140 0.00539 -0.00117 138 2S -0.00116 -0.00216 -0.00541 -0.00890 0.00203 139 2PX -0.00328 -0.06340 -0.00958 -0.04566 0.00413 140 2PY -0.00311 -0.01665 0.00035 -0.02344 0.00260 141 2PZ 0.03657 -0.06052 -0.02168 -0.04284 0.00356 142 3S 0.01384 -0.01594 -0.01742 -0.01386 0.00247 143 3PX -0.00397 -0.04196 -0.00784 -0.03717 0.00353 144 3PY -0.00071 -0.02789 -0.00033 -0.02218 0.00196 145 3PZ 0.01977 -0.03871 -0.01251 -0.02312 0.00187 146 4XX 0.00639 -0.00377 -0.00275 -0.00391 -0.00016 147 4YY -0.00161 0.00109 0.00074 0.00119 -0.00007 148 4ZZ -0.00389 0.00145 0.00224 0.00186 0.00014 149 4XY -0.00038 -0.00156 0.00189 -0.00098 -0.00005 150 4XZ 0.00235 -0.00458 -0.00115 -0.00211 -0.00007 151 4YZ 0.00168 -0.00232 0.00026 0.00021 -0.00008 152 18 H 1S 0.01209 -0.00158 -0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00650 -0.01474 -0.00777 -0.00056 154 19 H 1S 0.00796 -0.02138 0.00249 -0.01045 0.00033 155 2S 0.00730 -0.03644 0.00298 -0.02163 0.00129 156 20 H 1S -0.02749 0.02254 0.01069 0.00693 0.00073 157 2S -0.03276 0.04295 0.01626 0.02356 -0.00068 158 21 H 1S -0.01619 0.00530 0.01053 0.00920 0.00061 159 2S -0.02883 0.01287 0.01947 0.01837 0.00067 160 22 O 1S 0.00457 0.00208 -0.00260 0.00092 -0.00012 161 2S -0.01157 -0.00614 0.00614 -0.00469 0.00034 162 2PX -0.01281 -0.00674 0.01517 -0.00523 0.00028 163 2PY -0.00840 -0.00805 -0.00076 -0.00886 0.00028 164 2PZ -0.00222 -0.00040 0.01151 0.00887 -0.00064 165 3S -0.00785 -0.01129 0.00440 0.00202 -0.00003 166 3PX -0.00780 -0.00337 0.01144 0.00045 -0.00008 167 3PY -0.00526 -0.00638 -0.00116 -0.00584 0.00023 168 3PZ -0.00102 -0.00407 0.00956 0.00421 -0.00059 169 4XX -0.00078 0.00131 0.00004 0.00027 0.00006 170 4YY -0.00018 -0.00066 0.00002 -0.00119 0.00002 171 4ZZ 0.00069 -0.00124 -0.00035 -0.00071 -0.00001 172 4XY -0.00056 0.00016 0.00050 0.00023 -0.00001 173 4XZ -0.00010 0.00064 -0.00005 0.00038 0.00001 174 4YZ 0.00019 -0.00054 0.00017 -0.00034 0.00004 175 23 O 1S 0.00144 -0.00263 0.00207 -0.00641 0.00006 176 2S 0.00391 0.00682 -0.00694 0.01294 -0.00007 177 2PX -0.04868 0.04552 0.02805 0.03115 0.00328 178 2PY -0.02109 -0.01180 -0.00719 0.01288 0.00016 179 2PZ -0.09211 0.03825 0.05303 0.04297 0.00251 180 3S -0.02043 0.02385 -0.00110 0.02508 -0.00019 181 3PX -0.04105 0.03456 0.02403 0.02364 0.00191 182 3PY -0.00960 -0.01157 -0.00613 0.00743 -0.00012 183 3PZ -0.06529 0.03393 0.03855 0.03638 0.00158 184 4XX 0.00033 -0.00300 -0.00034 -0.00159 0.00023 185 4YY 0.00178 0.00115 0.00060 -0.00051 -0.00007 186 4ZZ 0.00200 0.00059 -0.00102 0.00014 -0.00017 187 4XY 0.00204 -0.00209 -0.00096 -0.00127 -0.00014 188 4XZ 0.00053 -0.00173 -0.00002 -0.00067 -0.00003 189 4YZ 0.00375 -0.00076 -0.00165 -0.00120 -0.00017 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ 0.00034 0.00007 -0.00002 0.00090 45 4YZ -0.00008 -0.00006 -0.00024 -0.00012 0.00071 46 4 C 1S -0.00079 -0.00044 -0.00018 -0.00002 -0.00037 47 2S 0.00055 -0.00001 0.00039 -0.00047 0.00055 48 2PX -0.00141 -0.00073 -0.00017 -0.00135 -0.00099 49 2PY 0.00117 -0.00036 0.00082 -0.00009 0.00066 50 2PZ -0.00177 0.00002 -0.00109 -0.00096 0.00217 51 3S 0.00058 0.00039 0.00050 -0.00045 0.00199 52 3PX -0.00113 -0.00100 0.00039 -0.00136 -0.00057 53 3PY -0.00026 -0.00042 0.00061 -0.00046 0.00084 54 3PZ -0.00130 0.00006 -0.00089 -0.00148 0.00190 55 4XX -0.00005 0.00011 0.00008 0.00005 -0.00002 56 4YY 0.00037 -0.00018 -0.00010 0.00001 -0.00011 57 4ZZ -0.00018 0.00007 0.00000 0.00011 0.00007 58 4XY 0.00010 0.00000 -0.00018 0.00011 0.00008 59 4XZ 0.00001 0.00011 -0.00011 0.00039 0.00003 60 4YZ 0.00011 -0.00007 0.00008 -0.00003 -0.00021 61 5 H 1S -0.00253 0.00052 -0.00010 0.00007 0.00104 62 2S -0.00366 0.00154 -0.00001 0.00003 0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 -0.00402 0.00406 64 2S -0.00527 0.00408 -0.00095 -0.00382 0.00629 65 7 H 1S 0.01662 -0.01016 -0.00237 0.00185 -0.00063 66 2S 0.01575 -0.00812 -0.00162 0.00344 -0.00082 67 8 H 1S 0.00087 -0.00035 -0.00061 0.00011 -0.00036 68 2S 0.00156 -0.00131 -0.00078 -0.00002 -0.00046 69 9 C 1S 0.00156 -0.00143 0.00238 0.00437 -0.00280 70 2S -0.00345 0.00169 -0.00462 -0.00809 0.00538 71 2PX 0.00282 -0.00375 0.00337 0.00314 -0.00632 72 2PY -0.00944 0.00316 0.00344 -0.00565 -0.00256 73 2PZ -0.00290 -0.00993 -0.00553 -0.00345 0.00441 74 3S -0.00724 0.00263 -0.00421 -0.01029 0.00641 75 3PX 0.00228 -0.00258 0.00160 0.00109 -0.00361 76 3PY -0.00365 0.00115 0.00156 -0.00312 -0.00078 77 3PZ -0.00214 -0.00367 -0.00259 -0.00117 0.00221 78 4XX -0.00025 -0.00050 0.00023 -0.00024 -0.00007 79 4YY 0.00084 -0.00035 -0.00017 0.00032 0.00012 80 4ZZ -0.00041 0.00080 0.00011 0.00005 -0.00032 81 4XY -0.00024 0.00003 0.00014 0.00001 -0.00019 82 4XZ 0.00014 0.00018 0.00017 0.00018 -0.00010 83 4YZ 0.00018 -0.00051 -0.00025 0.00001 0.00011 84 10 H 1S -0.00269 0.00875 0.00196 -0.00197 -0.00112 85 2S -0.00207 0.00871 0.00230 0.00141 -0.00287 86 11 H 1S -0.00239 -0.00292 0.00078 -0.00298 -0.00156 87 2S -0.00166 -0.00322 0.00206 -0.00037 -0.00201 88 12 C 1S -0.00142 0.00046 0.00079 -0.00011 -0.00080 89 2S 0.00319 -0.00115 -0.00142 0.00021 0.00154 90 2PX -0.00069 0.00134 0.00048 0.00108 -0.00075 91 2PY 0.00808 -0.00239 -0.00547 0.00207 0.00493 92 2PZ 0.00084 -0.00022 -0.00059 -0.00078 0.00059 93 3S 0.00575 -0.00201 -0.00198 0.00035 0.00156 94 3PX 0.00022 0.00031 0.00015 0.00028 -0.00036 95 3PY 0.00556 -0.00155 -0.00250 0.00257 0.00195 96 3PZ 0.00032 0.00032 -0.00042 -0.00025 0.00007 97 4XX -0.00010 0.00014 0.00020 0.00013 -0.00011 98 4YY 0.00009 -0.00005 -0.00026 -0.00024 0.00023 99 4ZZ -0.00023 0.00002 0.00012 -0.00004 -0.00014 100 4XY 0.00016 -0.00019 0.00005 0.00006 -0.00017 101 4XZ -0.00006 0.00004 0.00001 0.00006 -0.00001 102 4YZ -0.00012 -0.00025 -0.00011 -0.00007 0.00011 103 13 H 1S -0.00102 0.00150 0.00086 0.00039 -0.00054 104 2S -0.00202 0.00252 0.00114 0.00120 -0.00035 105 14 H 1S -0.00152 -0.00049 0.00075 -0.00039 -0.00062 106 2S -0.00248 -0.00056 0.00054 -0.00038 -0.00067 107 15 C 1S 0.00016 0.00000 -0.00009 -0.00028 -0.00002 108 2S -0.00029 0.00021 0.00009 0.00103 0.00011 109 2PX 0.00007 0.00019 0.00001 0.00039 0.00014 110 2PY 0.00011 -0.00036 0.00032 -0.00031 0.00006 111 2PZ 0.00020 0.00013 -0.00026 -0.00035 -0.00013 112 3S -0.00018 0.00015 0.00023 0.00132 0.00028 113 3PX 0.00014 -0.00032 0.00005 -0.00112 0.00004 114 3PY -0.00009 -0.00034 0.00020 -0.00033 0.00009 115 3PZ 0.00009 0.00010 -0.00030 -0.00019 -0.00027 116 4XX 0.00000 -0.00001 -0.00007 -0.00008 -0.00004 117 4YY 0.00002 0.00000 0.00007 0.00004 0.00001 118 4ZZ 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 119 4XY -0.00001 0.00002 0.00002 0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 -0.00003 121 4YZ -0.00004 0.00006 0.00000 0.00017 0.00001 122 16 C 1S -0.00007 0.00001 -0.00027 -0.00049 -0.00025 123 2S 0.00036 0.00038 0.00025 0.00107 0.00040 124 2PX -0.00064 0.00194 0.00123 0.00619 0.00130 125 2PY 0.00103 -0.00083 0.00074 -0.00141 0.00016 126 2PZ -0.00063 0.00185 0.00073 0.00555 0.00105 127 3S 0.00170 0.00004 0.00048 0.00209 0.00116 128 3PX -0.00053 0.00198 0.00048 0.00506 0.00053 129 3PY 0.00098 -0.00133 0.00017 -0.00188 0.00013 130 3PZ -0.00051 0.00116 0.00049 0.00352 0.00100 131 4XX -0.00004 0.00004 -0.00002 0.00011 0.00003 132 4YY -0.00001 -0.00003 0.00003 0.00004 0.00003 133 4ZZ 0.00001 -0.00004 -0.00007 -0.00023 -0.00008 134 4XY -0.00012 0.00002 0.00009 0.00026 0.00010 135 4XZ 0.00006 -0.00003 0.00008 -0.00006 -0.00001 136 4YZ -0.00007 -0.00005 0.00009 0.00011 0.00008 137 17 C 1S 0.00008 -0.00041 -0.00011 -0.00101 -0.00033 138 2S -0.00132 0.00005 0.00072 0.00281 0.00076 139 2PX -0.00200 0.00061 0.00214 0.00601 0.00200 140 2PY -0.00199 0.00069 -0.00057 0.00293 -0.00008 141 2PZ -0.00090 -0.00119 0.00182 0.00182 0.00168 142 3S -0.00286 0.00019 0.00121 0.00361 0.00034 143 3PX -0.00204 0.00070 0.00115 0.00414 0.00204 144 3PY 0.00003 -0.00085 0.00007 0.00154 0.00065 145 3PZ -0.00072 -0.00039 0.00128 0.00210 0.00043 146 4XX 0.00001 -0.00010 -0.00002 -0.00029 0.00009 147 4YY 0.00015 0.00002 -0.00001 0.00009 0.00000 148 4ZZ -0.00003 0.00004 -0.00003 -0.00001 -0.00010 149 4XY 0.00011 -0.00014 -0.00001 -0.00024 -0.00002 150 4XZ 0.00007 -0.00016 0.00011 -0.00027 0.00001 151 4YZ 0.00014 -0.00021 -0.00003 -0.00044 -0.00005 152 18 H 1S -0.00002 0.00003 -0.00004 0.00001 0.00002 153 2S -0.00005 -0.00026 0.00022 -0.00094 0.00021 154 19 H 1S -0.00020 -0.00034 -0.00021 -0.00086 -0.00012 155 2S -0.00042 -0.00109 -0.00013 -0.00197 -0.00006 156 20 H 1S -0.00119 0.00145 -0.00043 0.00289 -0.00033 157 2S -0.00045 0.00205 -0.00066 0.00206 -0.00100 158 21 H 1S -0.00012 -0.00010 -0.00014 -0.00018 -0.00016 159 2S 0.00015 -0.00040 -0.00043 -0.00174 -0.00049 160 22 O 1S -0.00012 -0.00010 0.00009 0.00001 0.00003 161 2S 0.00021 0.00019 -0.00022 0.00001 0.00002 162 2PX 0.00017 -0.00013 -0.00113 -0.00181 -0.00051 163 2PY -0.00052 0.00023 -0.00053 0.00036 -0.00004 164 2PZ 0.00104 -0.00054 -0.00061 -0.00291 -0.00067 165 3S 0.00004 0.00037 -0.00019 0.00034 -0.00034 166 3PX 0.00017 -0.00021 -0.00088 -0.00170 -0.00056 167 3PY -0.00054 0.00038 -0.00043 0.00067 -0.00006 168 3PZ 0.00085 -0.00068 -0.00053 -0.00291 -0.00055 169 4XX -0.00001 0.00007 0.00002 0.00018 0.00003 170 4YY -0.00001 0.00001 -0.00003 0.00004 0.00002 171 4ZZ 0.00000 -0.00008 0.00001 -0.00017 -0.00001 172 4XY 0.00003 -0.00002 -0.00002 -0.00010 -0.00002 173 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00000 174 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 175 23 O 1S 0.00031 0.00003 0.00009 -0.00002 0.00011 176 2S -0.00072 -0.00014 -0.00028 0.00003 -0.00026 177 2PX -0.00077 0.00034 -0.00102 0.00068 -0.00025 178 2PY 0.00000 -0.00011 -0.00006 -0.00041 -0.00032 179 2PZ 0.00015 0.00078 -0.00019 0.00164 -0.00033 180 3S -0.00078 0.00104 -0.00071 0.00046 0.00033 181 3PX -0.00033 0.00043 -0.00084 0.00008 -0.00012 182 3PY 0.00010 -0.00035 0.00010 -0.00087 -0.00035 183 3PZ 0.00028 0.00031 -0.00031 0.00070 -0.00054 184 4XX -0.00008 -0.00007 0.00009 0.00016 0.00002 185 4YY 0.00004 -0.00002 -0.00001 0.00008 -0.00002 186 4ZZ 0.00001 -0.00003 -0.00003 -0.00015 -0.00008 187 4XY 0.00002 -0.00001 0.00002 0.00003 -0.00001 188 4XZ 0.00005 -0.00005 0.00005 -0.00011 -0.00001 189 4YZ 0.00004 -0.00006 -0.00001 -0.00017 0.00001 46 47 48 49 50 46 4 C 1S 2.05493 47 2S -0.06108 0.32600 48 2PX 0.00137 0.00135 0.34895 49 2PY 0.00186 0.00372 0.01260 0.41139 50 2PZ -0.00409 0.00570 -0.03323 0.01966 0.39186 51 3S -0.19677 0.28869 -0.04142 -0.00160 0.00462 52 3PX 0.00513 -0.00814 0.20156 -0.02642 0.03981 53 3PY -0.00719 -0.00824 -0.02145 0.13271 0.01204 54 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 55 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 56 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00238 57 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 58 4XY -0.00144 0.00305 0.00713 -0.00232 -0.00298 59 4XZ 0.00268 -0.00572 0.00067 -0.00586 0.00628 60 4YZ -0.00106 0.00231 -0.00357 0.00096 0.01163 61 5 H 1S 0.01303 -0.02811 0.00994 -0.00382 -0.04387 62 2S 0.01856 -0.03297 0.02491 0.00037 -0.09600 63 6 H 1S -0.00745 0.01733 0.00072 0.01537 0.03355 64 2S -0.01207 0.02472 0.00395 0.03065 0.06995 65 7 H 1S -0.00248 0.00754 -0.00732 0.00905 -0.00837 66 2S -0.00361 0.01354 -0.02064 0.02463 -0.02720 67 8 H 1S -0.05974 0.11313 -0.03569 -0.26354 -0.01522 68 2S -0.01318 0.02654 -0.02584 -0.24292 0.00121 69 9 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 70 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01179 71 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 72 2PY -0.01008 0.02605 0.02638 0.03533 -0.01528 73 2PZ 0.00332 -0.00980 -0.00895 -0.00623 0.01170 74 3S -0.00249 -0.01275 0.02497 -0.07999 0.03943 75 3PX 0.00056 0.00525 0.01175 0.00077 -0.01383 76 3PY -0.00694 0.02183 0.01114 0.05357 -0.01823 77 3PZ -0.00008 -0.00678 -0.00009 -0.00806 0.01469 78 4XX 0.00016 -0.00042 0.00365 -0.00128 0.00196 79 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 80 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 81 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 82 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 83 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 84 10 H 1S -0.00412 0.01081 0.00464 0.01089 -0.01587 85 2S -0.00540 0.01200 0.00029 0.02098 -0.02861 86 11 H 1S -0.00199 0.00839 0.02438 0.00437 -0.00382 87 2S -0.00265 0.00790 0.03233 0.01230 -0.00477 88 12 C 1S 0.01244 -0.02357 -0.03607 -0.02997 0.04416 89 2S -0.02396 0.03949 0.07420 0.05501 -0.09016 90 2PX 0.04791 -0.10349 -0.10582 -0.09325 0.15609 91 2PY 0.02375 -0.04948 -0.08845 -0.03187 0.07091 92 2PZ -0.04592 0.09405 0.13905 0.08290 -0.13091 93 3S 0.00574 0.02216 0.05715 0.11779 -0.11981 94 3PX 0.00940 -0.03227 -0.05670 -0.04712 0.07740 95 3PY 0.00508 -0.00884 -0.04982 0.00331 0.03350 96 3PZ -0.00844 0.03021 0.07258 0.04276 -0.05936 97 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 98 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 99 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 100 4XY -0.00307 0.00570 0.00321 -0.00243 -0.00650 101 4XZ 0.00455 -0.00898 -0.00380 -0.00623 0.00419 102 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 103 13 H 1S 0.00784 -0.02317 -0.02370 -0.00467 0.01466 104 2S 0.01198 -0.02844 -0.06285 -0.00793 0.01756 105 14 H 1S 0.00836 -0.01923 -0.00782 -0.00216 0.03479 106 2S 0.01324 -0.02578 0.00585 -0.01065 0.08285 107 15 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00450 0.02133 -0.00326 0.00770 111 2PZ -0.00019 0.00111 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 0.00083 -0.00542 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00297 0.02403 -0.00634 0.01165 115 3PZ 0.00031 -0.00114 0.01039 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 123 2S 0.00088 -0.01175 -0.01512 0.00318 -0.00712 124 2PX -0.00337 0.00217 -0.09617 0.03274 -0.05344 125 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 126 2PZ -0.00708 0.00896 -0.08499 0.02217 -0.05580 127 3S 0.01627 -0.00059 -0.03823 0.03809 0.00096 128 3PX 0.00364 -0.00783 -0.05824 0.02308 -0.04996 129 3PY 0.00003 0.00570 0.03775 0.00623 0.02707 130 3PZ 0.00155 0.00701 -0.05985 0.01613 -0.01994 131 4XX -0.00145 0.00260 -0.00450 0.00217 -0.00488 132 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 133 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 134 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 135 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 136 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 137 17 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 138 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 139 2PX 0.00614 -0.01795 0.00239 -0.00664 0.00500 140 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00875 141 2PZ 0.00598 -0.01530 0.01206 -0.00694 0.00835 142 3S -0.00273 -0.01789 0.00114 -0.04083 -0.00820 143 3PX 0.00469 -0.01285 0.00853 -0.00807 0.02080 144 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 145 3PZ 0.00230 -0.01589 0.00856 -0.00736 -0.00722 146 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 147 4YY 0.00014 -0.00011 -0.00040 -0.00008 -0.00049 148 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 149 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 150 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 151 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 152 18 H 1S -0.00090 0.00132 -0.00532 0.00104 -0.00239 153 2S -0.00194 0.00386 -0.01247 0.00334 -0.00851 154 19 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 155 2S 0.00655 -0.01226 0.04792 -0.01065 0.04126 156 20 H 1S -0.00232 0.00538 -0.01953 0.00855 -0.01188 157 2S -0.00405 0.00722 -0.03566 0.01618 -0.03080 158 21 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 159 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 160 22 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 161 2S 0.00268 -0.00668 0.02195 -0.00203 0.00742 162 2PX 0.00889 -0.01756 0.06628 -0.01290 0.02472 163 2PY -0.00038 -0.00094 0.00085 -0.00424 0.00146 164 2PZ 0.00866 -0.01317 0.06209 -0.01558 0.02921 165 3S 0.00061 -0.01746 0.05591 -0.00874 0.00523 166 3PX 0.00484 -0.01409 0.05226 -0.01129 0.01698 167 3PY 0.00011 -0.00345 0.00650 -0.00475 0.00072 168 3PZ 0.00749 -0.00983 0.05298 -0.01507 0.02888 169 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 170 4YY 0.00025 0.00059 0.00046 -0.00067 0.00094 171 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 172 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 173 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 174 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 175 23 O 1S 0.00002 -0.00146 0.00291 -0.00133 0.00101 176 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 177 2PX -0.00122 0.00718 -0.00222 0.00519 -0.00201 178 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 179 2PZ -0.00102 0.00620 0.00801 -0.00389 0.00418 180 3S 0.00101 0.00704 -0.01489 0.00945 0.00560 181 3PX -0.00035 0.00720 0.00158 0.00442 0.00312 182 3PY 0.00002 -0.00141 0.00583 -0.00675 0.00124 183 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 184 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 185 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 186 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 187 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 188 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 189 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 51 52 53 54 55 51 3S 0.29354 52 3PX -0.03134 0.13458 53 3PY 0.00442 -0.02086 0.05435 54 3PZ -0.02128 0.05105 -0.00139 0.08688 55 4XX -0.01007 -0.00215 0.00209 -0.00293 0.00127 56 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 57 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 58 4XY 0.00191 0.00336 -0.00167 0.00000 -0.00012 59 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 60 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 61 5 H 1S -0.05137 -0.00536 -0.00706 -0.01816 0.00274 62 2S -0.05570 -0.00627 -0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 64 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 65 7 H 1S 0.00683 -0.00885 -0.00887 -0.00707 0.00003 66 2S 0.01579 -0.02052 -0.00299 -0.01989 0.00000 67 8 H 1S 0.11157 -0.00248 -0.08502 -0.01081 -0.00811 68 2S 0.03261 0.00816 -0.07297 0.00333 -0.00547 69 9 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 70 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 71 2PX -0.01493 0.01466 -0.02169 -0.02705 0.00047 72 2PY 0.02630 0.01498 0.01261 -0.01785 0.00244 73 2PZ -0.01128 -0.00689 0.01256 0.01018 -0.00109 74 3S -0.00944 0.02906 -0.02681 0.03637 -0.00265 75 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 76 3PY 0.01953 0.00004 0.01613 -0.01327 0.00159 77 3PZ -0.00763 -0.00019 0.00304 0.01047 -0.00061 78 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 79 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 80 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 81 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 82 4XZ 0.00067 0.00002 -0.00076 -0.00127 0.00006 83 4YZ -0.00238 -0.00205 -0.00053 0.00114 -0.00022 84 10 H 1S 0.01433 -0.00149 -0.00439 -0.00934 0.00148 85 2S 0.01286 -0.01140 -0.00184 -0.01853 0.00239 86 11 H 1S -0.00713 0.02215 -0.00996 -0.01260 -0.00032 87 2S -0.00383 0.02883 -0.00250 -0.01211 -0.00043 88 12 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 89 2S 0.01380 0.01259 0.01502 -0.01805 0.00325 90 2PX -0.06880 -0.04389 -0.00853 0.05917 0.00835 91 2PY -0.03175 -0.03957 -0.01131 0.02975 -0.00373 92 2PZ 0.09339 0.03897 0.01734 -0.04187 0.00582 93 3S -0.00960 -0.01345 0.02719 -0.03145 0.00542 94 3PX -0.01393 -0.02374 -0.00357 0.02816 0.00302 95 3PY -0.00118 -0.02541 -0.00175 0.00868 -0.00205 96 3PZ 0.02438 0.02246 0.00470 -0.01694 0.00314 97 4XX 0.00363 -0.00668 0.00209 -0.00403 0.00072 98 4YY -0.00155 0.00045 -0.00350 0.00121 -0.00030 99 4ZZ -0.00028 0.00567 0.00006 0.00431 -0.00057 100 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 101 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 102 4YZ -0.00518 -0.00285 0.00178 0.00106 -0.00007 103 13 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 104 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 105 14 H 1S -0.03973 0.00861 0.00045 0.01725 -0.00315 106 2S -0.04434 0.02827 -0.00503 0.03714 -0.00458 107 15 C 1S -0.00368 0.00193 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00373 0.00221 -0.01195 -0.00057 110 2PY -0.01392 0.01393 0.00028 0.01122 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00117 -0.00027 112 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 113 3PX 0.00017 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00332 0.01832 -0.00133 0.01093 -0.00026 115 3PZ -0.00744 0.00652 -0.00363 0.00588 0.00012 116 4XX -0.00272 0.00165 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00126 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 C 1S 0.00644 -0.00004 -0.00140 0.00539 -0.00117 123 2S -0.00116 -0.00216 0.00541 -0.00889 0.00203 124 2PX -0.00328 -0.06339 0.00958 -0.04567 0.00413 125 2PY 0.00310 0.01665 0.00035 0.02345 -0.00259 126 2PZ 0.03656 -0.06052 0.02168 -0.04286 0.00356 127 3S 0.01384 -0.01593 0.01741 -0.01386 0.00247 128 3PX -0.00397 -0.04196 0.00784 -0.03718 0.00353 129 3PY 0.00071 0.02789 -0.00033 0.02218 -0.00196 130 3PZ 0.01977 -0.03871 0.01251 -0.02313 0.00187 131 4XX 0.00639 -0.00377 0.00275 -0.00391 -0.00016 132 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 133 4ZZ -0.00389 0.00145 -0.00224 0.00186 0.00014 134 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 135 4XZ 0.00235 -0.00458 0.00115 -0.00211 -0.00007 136 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 137 17 C 1S -0.00191 -0.00291 -0.00119 -0.00259 0.00024 138 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 139 2PX 0.00497 0.01485 0.01266 -0.00068 0.00127 140 2PY 0.00301 -0.01430 -0.00281 -0.01855 0.00119 141 2PZ -0.00918 0.02574 0.00905 -0.00178 0.00139 142 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 143 3PX 0.00120 0.01712 0.00775 0.00678 0.00033 144 3PY 0.00634 0.01234 0.00361 0.00139 -0.00014 145 3PZ -0.00800 0.01411 0.00454 -0.00698 0.00142 146 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 147 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 148 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 149 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 150 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 151 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 152 18 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 153 2S 0.02084 -0.00651 0.01474 -0.00777 -0.00056 154 19 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 155 2S -0.03276 0.04294 -0.01626 0.02357 -0.00068 156 20 H 1S 0.00795 -0.02138 -0.00249 -0.01045 0.00033 157 2S 0.00730 -0.03645 -0.00298 -0.02163 0.00129 158 21 H 1S -0.01619 0.00530 -0.01053 0.00920 0.00061 159 2S -0.02884 0.01287 -0.01947 0.01837 0.00067 160 22 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 161 2S 0.00391 0.00682 0.00694 0.01294 -0.00008 162 2PX -0.04868 0.04551 -0.02806 0.03116 0.00328 163 2PY 0.02110 0.01179 -0.00719 -0.01289 -0.00016 164 2PZ -0.09211 0.03825 -0.05303 0.04298 0.00250 165 3S -0.02042 0.02385 0.00111 0.02508 -0.00019 166 3PX -0.04105 0.03456 -0.02404 0.02365 0.00191 167 3PY 0.00961 0.01157 -0.00613 -0.00743 0.00012 168 3PZ -0.06529 0.03393 -0.03855 0.03639 0.00158 169 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 170 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 171 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 172 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 173 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 174 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 175 23 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 176 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 177 2PX -0.01282 -0.00674 -0.01517 -0.00522 0.00028 178 2PY 0.00840 0.00804 -0.00076 0.00885 -0.00028 179 2PZ -0.00223 -0.00040 -0.01151 0.00888 -0.00064 180 3S -0.00785 -0.01129 -0.00441 0.00202 -0.00003 181 3PX -0.00782 -0.00337 -0.01144 0.00046 -0.00008 182 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 183 3PZ -0.00103 -0.00407 -0.00956 0.00421 -0.00059 184 4XX -0.00078 0.00131 -0.00004 0.00027 0.00006 185 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 186 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 187 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 188 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 189 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00083 0.00134 58 4XY 0.00016 -0.00014 0.00038 59 4XZ 0.00034 0.00007 0.00002 0.00090 60 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 61 5 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 62 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 63 6 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 64 2S -0.00367 0.00154 0.00001 0.00002 -0.00036 65 7 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 66 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 67 8 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 68 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 69 9 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 70 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 71 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 72 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 73 2PZ 0.00084 -0.00022 0.00059 -0.00078 -0.00059 74 3S 0.00575 -0.00201 0.00198 0.00035 -0.00156 75 3PX 0.00023 0.00032 -0.00015 0.00028 0.00036 76 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00195 77 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 78 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 79 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 80 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 81 4XY -0.00016 0.00019 0.00005 -0.00006 -0.00017 82 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 83 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 84 10 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 85 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 86 11 H 1S -0.00102 0.00149 -0.00087 0.00039 0.00054 87 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 88 12 C 1S 0.00156 -0.00143 -0.00239 0.00437 0.00280 89 2S -0.00345 0.00169 0.00462 -0.00808 -0.00538 90 2PX 0.00282 -0.00375 -0.00337 0.00314 0.00632 91 2PY 0.00945 -0.00316 0.00344 0.00565 -0.00256 92 2PZ -0.00290 -0.00993 0.00553 -0.00345 -0.00441 93 3S -0.00724 0.00263 0.00422 -0.01029 -0.00641 94 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 95 3PY 0.00365 -0.00115 0.00156 0.00312 -0.00078 96 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 97 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 98 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 99 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 100 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 101 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 102 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 103 13 H 1S -0.00238 -0.00292 -0.00078 -0.00297 0.00156 104 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 105 14 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 106 2S -0.00207 0.00871 -0.00230 0.00141 0.00287 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 123 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 124 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 125 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 126 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 127 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 128 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 129 3PY -0.00003 0.00085 0.00008 -0.00154 0.00065 130 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 131 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 132 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 133 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 134 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 135 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 136 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 137 17 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 138 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 139 2PX -0.00064 0.00194 -0.00123 0.00619 -0.00130 140 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 141 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 142 3S 0.00170 0.00004 -0.00048 0.00209 -0.00116 143 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 144 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 145 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 146 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 147 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 148 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 149 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 150 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 151 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 152 18 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 153 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 154 19 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 155 2S -0.00045 0.00205 0.00066 0.00206 0.00100 156 20 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 157 2S -0.00042 -0.00109 0.00013 -0.00197 0.00006 158 21 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 159 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 160 22 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 161 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 162 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 163 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 164 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 165 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 166 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 167 3PY -0.00010 0.00035 0.00010 0.00086 -0.00035 168 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 169 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 170 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 171 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 172 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 173 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 174 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 175 23 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 176 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 177 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 178 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 179 2PZ 0.00104 -0.00053 0.00061 -0.00291 0.00067 180 3S 0.00004 0.00037 0.00019 0.00034 0.00034 181 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 182 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 183 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 184 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 185 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 186 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 187 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 188 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 189 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 H 1S -0.00954 -0.01804 -0.02322 -0.02695 0.21689 66 2S -0.02017 -0.02680 -0.02780 -0.03281 0.17480 67 8 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00167 68 2S -0.02780 -0.03281 -0.02017 -0.02680 -0.00097 69 9 C 1S -0.00076 -0.00031 -0.00724 -0.00969 0.01192 70 2S 0.00121 0.00002 0.01592 0.02215 -0.02350 71 2PX -0.00236 0.00181 -0.02366 -0.04596 0.02590 72 2PY -0.00106 -0.00123 0.01141 0.01667 -0.03151 73 2PZ 0.00145 -0.00429 0.02600 0.05317 -0.02255 74 3S 0.00394 0.00086 0.04112 0.05161 -0.07034 75 3PX -0.00101 0.00221 -0.02444 -0.03546 0.02243 76 3PY -0.00013 0.00083 0.01411 0.01672 -0.00897 77 3PZ -0.00072 -0.00433 0.01728 0.03123 -0.01991 78 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00107 79 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00654 80 4ZZ 0.00081 0.00188 -0.00217 -0.00316 -0.00226 81 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00353 82 4XZ -0.00019 -0.00024 0.00042 -0.00063 0.00070 83 4YZ -0.00072 -0.00174 0.00069 0.00166 0.00328 84 10 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.01313 85 2S 0.00687 0.01666 -0.02202 -0.03595 -0.01111 86 11 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00866 87 2S 0.00029 -0.00060 0.00012 -0.00455 -0.00561 88 12 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00735 89 2S 0.01592 0.02215 0.00122 0.00002 0.01455 90 2PX -0.02367 -0.04597 -0.00236 0.00181 -0.00327 91 2PY -0.01142 -0.01668 0.00106 0.00123 0.03619 92 2PZ 0.02600 0.05317 0.00145 -0.00429 0.00280 93 3S 0.04112 0.05160 0.00394 0.00086 0.04866 94 3PX -0.02444 -0.03546 -0.00100 0.00221 0.00061 95 3PY -0.01411 -0.01672 0.00013 -0.00083 0.03681 96 3PZ 0.01727 0.03123 -0.00072 -0.00433 0.00266 97 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00016 98 4YY 0.00006 -0.00009 -0.00007 -0.00031 -0.00012 99 4ZZ -0.00217 -0.00316 0.00081 0.00187 -0.00079 100 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00162 101 4XZ 0.00043 -0.00063 -0.00019 -0.00024 -0.00031 102 4YZ -0.00069 -0.00166 0.00072 0.00174 -0.00123 103 13 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00553 104 2S 0.00013 -0.00455 0.00028 -0.00060 -0.01238 105 14 H 1S -0.00920 -0.02129 0.00337 0.00973 -0.00710 106 2S -0.02202 -0.03594 0.00687 0.01666 -0.01349 107 15 C 1S -0.00011 0.00008 -0.00011 0.00008 0.00010 108 2S -0.00046 -0.00106 -0.00046 -0.00106 -0.00067 109 2PX 0.00046 -0.00132 0.00046 -0.00132 0.00114 110 2PY -0.00124 -0.00019 0.00124 0.00019 0.00163 111 2PZ -0.00164 0.00139 -0.00164 0.00139 0.00106 112 3S 0.00059 -0.00065 0.00059 -0.00064 -0.00023 113 3PX 0.00267 0.00264 0.00267 0.00264 0.00044 114 3PY -0.00270 -0.00379 0.00270 0.00379 -0.00108 115 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00048 116 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00008 117 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00007 118 4ZZ 0.00009 -0.00007 0.00009 -0.00007 0.00010 119 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00008 120 4XZ -0.00029 0.00016 -0.00029 0.00016 -0.00028 121 4YZ 0.00048 -0.00036 -0.00048 0.00036 -0.00034 122 16 C 1S -0.00020 -0.00032 0.00002 -0.00006 -0.00158 123 2S 0.00178 0.00115 -0.00081 -0.00124 0.00237 124 2PX 0.00449 0.01194 0.00140 -0.00782 -0.00430 125 2PY -0.00132 -0.00115 -0.00105 -0.00046 0.00874 126 2PZ 0.00415 0.00746 -0.00024 -0.00694 -0.00434 127 3S -0.00487 -0.00908 0.00819 0.01022 0.01882 128 3PX 0.01027 0.01681 -0.00087 -0.00998 -0.00227 129 3PY -0.00725 -0.01081 0.00425 0.00992 0.00882 130 3PZ -0.00468 -0.00448 0.00481 0.00221 -0.00334 131 4XX 0.00094 0.00039 0.00001 -0.00018 -0.00027 132 4YY -0.00008 -0.00004 0.00001 -0.00014 0.00011 133 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.00015 134 4XY -0.00001 -0.00063 0.00040 0.00092 -0.00109 135 4XZ 0.00034 0.00061 -0.00019 -0.00060 0.00041 136 4YZ 0.00014 -0.00044 0.00037 0.00057 -0.00054 137 17 C 1S 0.00002 -0.00007 -0.00021 -0.00032 0.00351 138 2S -0.00081 -0.00124 0.00178 0.00115 -0.00613 139 2PX 0.00140 -0.00782 0.00448 0.01194 -0.01582 140 2PY 0.00105 0.00046 0.00132 0.00115 -0.01298 141 2PZ -0.00024 -0.00694 0.00415 0.00745 -0.00548 142 3S 0.00819 0.01022 -0.00487 -0.00908 -0.02333 143 3PX -0.00087 -0.00998 0.01026 0.01681 -0.01586 144 3PY -0.00425 -0.00992 0.00725 0.01081 0.00394 145 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00445 146 4XX 0.00001 -0.00018 0.00094 0.00039 0.00013 147 4YY 0.00001 -0.00014 -0.00008 -0.00004 0.00115 148 4ZZ -0.00010 0.00003 -0.00042 0.00006 -0.00051 149 4XY -0.00040 -0.00092 0.00001 0.00063 0.00130 150 4XZ -0.00019 -0.00060 0.00034 0.00061 0.00029 151 4YZ -0.00037 -0.00057 -0.00014 0.00044 0.00132 152 18 H 1S 0.00013 0.00040 0.00013 0.00040 0.00047 153 2S 0.00523 0.00336 0.00523 0.00336 0.00051 154 19 H 1S -0.00203 -0.00329 0.00125 0.00342 -0.00200 155 2S -0.00887 -0.01223 0.00406 0.00957 -0.00474 156 20 H 1S 0.00126 0.00342 -0.00203 -0.00328 -0.00755 157 2S 0.00406 0.00957 -0.00887 -0.01223 -0.00284 158 21 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00109 159 2S -0.00258 0.00181 -0.00258 0.00182 -0.00069 160 22 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00034 161 2S -0.00406 -0.00094 0.00104 0.00232 -0.00088 162 2PX -0.00787 0.00138 -0.00036 0.00181 -0.00065 163 2PY 0.00129 -0.00569 -0.00029 0.00247 -0.00349 164 2PZ -0.01335 0.00826 -0.00077 -0.00436 0.00569 165 3S 0.00048 0.00858 -0.00178 -0.00258 -0.00296 166 3PX -0.00364 0.00378 -0.00173 -0.00070 -0.00011 167 3PY 0.00134 -0.00261 -0.00055 0.00096 -0.00390 168 3PZ -0.01084 0.00332 -0.00012 -0.00156 0.00487 169 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00010 170 4YY -0.00052 -0.00103 0.00012 0.00029 0.00003 171 4ZZ 0.00005 -0.00066 0.00016 0.00056 0.00005 172 4XY -0.00015 0.00023 -0.00010 -0.00003 0.00015 173 4XZ 0.00039 0.00027 -0.00005 -0.00015 -0.00001 174 4YZ -0.00060 0.00033 0.00007 -0.00010 -0.00004 175 23 O 1S -0.00024 -0.00051 0.00130 -0.00056 0.00125 176 2S 0.00104 0.00232 -0.00406 -0.00094 -0.00261 177 2PX -0.00036 0.00181 -0.00787 0.00138 -0.00526 178 2PY 0.00029 -0.00247 -0.00129 0.00569 -0.00239 179 2PZ -0.00078 -0.00436 -0.01335 0.00826 -0.00185 180 3S -0.00178 -0.00258 0.00047 0.00858 -0.00517 181 3PX -0.00173 -0.00070 -0.00364 0.00378 -0.00311 182 3PY 0.00055 -0.00096 -0.00134 0.00261 -0.00103 183 3PZ -0.00012 -0.00156 -0.01084 0.00333 0.00062 184 4XX 0.00000 -0.00020 -0.00012 0.00019 -0.00048 185 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00063 186 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00014 187 4XY 0.00010 0.00003 0.00015 -0.00023 0.00034 188 4XZ -0.00005 -0.00015 0.00039 0.00027 0.00032 189 4YZ -0.00007 0.00010 0.00060 -0.00033 0.00055 66 67 68 69 70 66 2S 0.16312 67 8 H 1S -0.00097 0.21689 68 2S -0.00327 0.17480 0.16312 69 9 C 1S 0.01495 -0.00735 -0.00920 2.05093 70 2S -0.02651 0.01455 0.01851 -0.05356 0.30675 71 2PX 0.05280 -0.00327 -0.01492 -0.00216 0.00247 72 2PY -0.05872 -0.03619 -0.05934 -0.00197 0.00049 73 2PZ -0.04427 0.00280 0.01379 0.00106 -0.00015 74 3S -0.07135 0.04866 0.05329 -0.18822 0.28345 75 3PX 0.03188 0.00062 -0.00390 0.00084 0.00408 76 3PY -0.01736 -0.03681 -0.04916 0.00045 0.00297 77 3PZ -0.02753 0.00266 0.00733 0.00065 -0.00479 78 4XX -0.00228 -0.00016 0.00001 -0.01716 -0.00165 79 4YY 0.00714 -0.00012 0.00026 -0.01550 -0.00526 80 4ZZ -0.00258 -0.00078 -0.00199 -0.01720 -0.00155 81 4XY -0.00143 -0.00162 -0.00254 -0.00095 0.00184 82 4XZ 0.00284 -0.00031 -0.00110 -0.00087 0.00221 83 4YZ 0.00149 0.00123 0.00178 0.00108 -0.00202 84 10 H 1S -0.00817 -0.00709 -0.01833 -0.05232 0.10153 85 2S -0.00322 -0.01348 -0.02633 -0.00563 0.02059 86 11 H 1S -0.00364 -0.00554 -0.01301 -0.05287 0.10266 87 2S -0.00187 -0.01239 -0.01781 -0.00681 0.02188 88 12 C 1S -0.00920 0.01192 0.01495 0.01005 -0.01959 89 2S 0.01851 -0.02350 -0.02651 -0.01959 0.03093 90 2PX -0.01493 0.02591 0.05281 0.00333 -0.00748 91 2PY 0.05934 0.03151 0.05872 -0.06220 0.12851 92 2PZ 0.01379 -0.02255 -0.04426 -0.00194 0.00416 93 3S 0.05329 -0.07034 -0.07134 0.00743 0.01043 94 3PX -0.00391 0.02243 0.03189 0.00123 -0.00547 95 3PY 0.04916 0.00898 0.01736 -0.01339 0.04076 96 3PZ 0.00733 -0.01991 -0.02752 -0.00141 0.00468 97 4XX 0.00001 -0.00107 -0.00228 0.00213 -0.00499 98 4YY 0.00026 0.00654 0.00714 -0.00691 0.01194 99 4ZZ -0.00199 -0.00226 -0.00258 0.00191 -0.00471 100 4XY 0.00254 0.00353 0.00143 -0.00027 0.00034 101 4XZ -0.00110 0.00070 0.00284 0.00003 -0.00021 102 4YZ -0.00178 -0.00328 -0.00149 0.00016 -0.00014 103 13 H 1S -0.01301 -0.00866 -0.00363 0.00849 -0.02092 104 2S -0.01780 -0.00560 -0.00186 0.01082 -0.02314 105 14 H 1S -0.01833 -0.01313 -0.00818 0.00750 -0.01927 106 2S -0.02634 -0.01112 -0.00323 0.00827 -0.01896 107 15 C 1S 0.00086 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00313 -0.00066 -0.00313 0.00146 -0.00316 109 2PX -0.00343 0.00114 -0.00343 0.00150 -0.00258 110 2PY -0.00631 -0.00163 0.00631 0.00098 -0.00132 111 2PZ 0.00331 0.00106 0.00331 -0.00051 0.00143 112 3S -0.00303 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00209 0.00044 -0.00209 -0.00085 0.00243 114 3PY -0.00436 0.00108 0.00436 0.00014 -0.00061 115 3PZ 0.00068 -0.00048 0.00068 -0.00081 0.00134 116 4XX -0.00033 -0.00008 -0.00033 -0.00030 0.00069 117 4YY 0.00029 0.00007 0.00029 0.00022 -0.00059 118 4ZZ 0.00030 0.00010 0.00030 -0.00011 0.00020 119 4XY -0.00018 -0.00008 0.00018 0.00013 0.00007 120 4XZ -0.00021 -0.00028 -0.00021 -0.00006 0.00001 121 4YZ 0.00030 0.00034 -0.00030 0.00009 -0.00026 122 16 C 1S -0.00290 0.00351 0.00300 -0.00111 0.00217 123 2S 0.00462 -0.00613 -0.00426 0.00181 -0.00414 124 2PX 0.00196 -0.01582 -0.02177 0.00869 -0.01777 125 2PY 0.01591 0.01298 0.01746 -0.00054 0.00136 126 2PZ 0.00488 -0.00548 -0.01240 0.00636 -0.01399 127 3S 0.02529 -0.02333 -0.02506 0.00591 -0.00784 128 3PX 0.00329 -0.01586 -0.01980 0.00659 -0.01730 129 3PY 0.00984 -0.00394 -0.00221 -0.00087 0.00302 130 3PZ 0.00171 -0.00445 -0.00895 0.00574 -0.00704 131 4XX 0.00020 0.00013 -0.00085 -0.00012 0.00019 132 4YY 0.00003 0.00115 0.00170 0.00005 0.00008 133 4ZZ -0.00073 -0.00051 -0.00047 -0.00043 0.00076 134 4XY -0.00139 -0.00129 -0.00010 0.00017 -0.00072 135 4XZ 0.00109 0.00029 -0.00036 0.00013 -0.00013 136 4YZ -0.00106 -0.00132 -0.00092 0.00020 -0.00039 137 17 C 1S 0.00299 -0.00158 -0.00290 -0.00252 0.00388 138 2S -0.00426 0.00237 0.00462 0.00480 -0.00791 139 2PX -0.02177 -0.00430 0.00196 0.00742 -0.02077 140 2PY -0.01746 -0.00874 -0.01591 0.00329 -0.00691 141 2PZ -0.01240 -0.00434 0.00488 0.00118 -0.00214 142 3S -0.02506 0.01882 0.02528 0.00752 -0.01862 143 3PX -0.01979 -0.00227 0.00329 0.00620 -0.00786 144 3PY 0.00221 -0.00882 -0.00984 0.00413 -0.00703 145 3PZ -0.00895 -0.00334 0.00171 0.00045 -0.00999 146 4XX -0.00085 -0.00027 0.00021 -0.00102 0.00157 147 4YY 0.00170 0.00011 0.00003 0.00005 -0.00062 148 4ZZ -0.00047 -0.00015 -0.00073 -0.00016 -0.00010 149 4XY 0.00010 0.00109 0.00139 -0.00019 0.00037 150 4XZ -0.00036 0.00042 0.00109 0.00002 -0.00007 151 4YZ 0.00092 0.00054 0.00106 -0.00076 0.00131 152 18 H 1S 0.00154 0.00047 0.00154 0.00011 0.00010 153 2S 0.00165 0.00051 0.00165 -0.00052 0.00168 154 19 H 1S -0.00900 -0.00755 -0.00513 -0.00055 0.00176 155 2S -0.01453 -0.00284 0.00157 -0.00210 0.00548 156 20 H 1S -0.00513 -0.00200 -0.00900 0.00421 -0.00921 157 2S 0.00157 -0.00474 -0.01453 0.00015 -0.00447 158 21 H 1S -0.00100 -0.00109 -0.00100 -0.00114 0.00218 159 2S -0.00061 -0.00069 -0.00061 -0.00345 0.00717 160 22 O 1S 0.00124 0.00125 -0.00309 0.00015 0.00042 161 2S -0.00302 -0.00261 0.00678 -0.00021 -0.00070 162 2PX -0.00815 -0.00526 -0.00002 -0.00393 0.00729 163 2PY -0.00103 0.00239 -0.01304 -0.00083 -0.00074 164 2PZ -0.00003 -0.00185 0.00161 -0.00361 0.00760 165 3S -0.00582 -0.00517 0.01142 -0.00062 -0.00499 166 3PX -0.00565 -0.00311 0.00016 -0.00366 0.00589 167 3PY -0.00233 0.00103 -0.00824 -0.00033 -0.00159 168 3PZ -0.00050 0.00062 0.00427 -0.00369 0.00831 169 4XX 0.00025 -0.00048 -0.00078 0.00027 -0.00037 170 4YY -0.00002 0.00063 -0.00041 0.00008 0.00010 171 4ZZ -0.00007 0.00014 0.00015 -0.00004 0.00041 172 4XY 0.00003 -0.00034 -0.00006 -0.00015 0.00024 173 4XZ 0.00015 0.00032 -0.00008 0.00001 0.00003 174 4YZ -0.00035 -0.00055 -0.00024 0.00000 0.00006 175 23 O 1S -0.00309 0.00034 0.00124 0.00044 -0.00157 176 2S 0.00678 -0.00088 -0.00302 -0.00137 0.00300 177 2PX -0.00002 -0.00065 -0.00815 -0.00296 0.01008 178 2PY 0.01304 0.00349 0.00103 -0.00165 -0.00188 179 2PZ 0.00161 0.00569 -0.00002 0.00003 -0.00152 180 3S 0.01142 -0.00296 -0.00582 -0.00055 0.01055 181 3PX 0.00016 -0.00011 -0.00565 -0.00206 0.00959 182 3PY 0.00824 0.00390 0.00233 -0.00172 -0.00105 183 3PZ 0.00427 0.00487 -0.00050 -0.00059 -0.00081 184 4XX -0.00078 -0.00010 0.00025 0.00012 -0.00090 185 4YY -0.00041 0.00003 -0.00002 -0.00010 -0.00042 186 4ZZ 0.00015 0.00005 -0.00007 -0.00034 -0.00011 187 4XY 0.00006 -0.00015 -0.00003 0.00009 -0.00065 188 4XZ -0.00008 -0.00001 0.00015 -0.00013 -0.00010 189 4YZ 0.00024 0.00004 0.00035 -0.00005 0.00045 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00273 0.38112 73 2PZ 0.00826 -0.00398 0.40015 74 3S -0.02739 -0.00449 0.02951 0.31662 75 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08894 76 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00399 77 3PZ -0.00274 -0.00166 0.17903 0.01442 -0.00470 78 4XX 0.01424 0.00838 0.01103 0.00061 0.00655 79 4YY -0.00118 -0.01525 0.00028 -0.00513 -0.00060 80 4ZZ -0.00941 0.01006 -0.01441 -0.00144 -0.00412 81 4XY 0.01373 0.00048 0.00100 0.00145 0.00648 82 4XZ 0.01147 0.00052 -0.00894 0.00055 0.00512 83 4YZ 0.00121 -0.00053 0.01458 -0.00172 0.00046 84 10 H 1S -0.05702 0.09043 -0.24609 0.07881 -0.02312 85 2S -0.05731 0.07744 -0.22660 -0.00346 -0.02450 86 11 H 1S 0.24469 0.08050 0.06950 0.08698 0.11387 87 2S 0.21797 0.06589 0.06409 0.00976 0.09997 88 12 C 1S 0.00332 0.06220 -0.00195 0.00743 0.00123 89 2S -0.00746 -0.12851 0.00418 0.01043 -0.00546 90 2PX 0.00232 0.00262 -0.00518 -0.00700 -0.00955 91 2PY -0.00258 -0.31517 -0.00033 0.12405 0.00031 92 2PZ -0.00518 0.00036 0.00448 0.00172 0.00000 93 3S -0.00698 -0.12405 0.00173 -0.02347 -0.00318 94 3PX -0.00955 -0.00029 0.00001 -0.00318 -0.00936 95 3PY 0.01500 -0.14739 -0.00993 0.02728 0.00758 96 3PZ 0.00255 0.00428 -0.00656 0.00286 0.00269 97 4XX -0.00014 0.00739 -0.00084 -0.00733 -0.00053 98 4YY 0.00050 -0.00832 -0.00005 0.01334 0.00060 99 4ZZ 0.00083 0.00779 -0.00005 -0.00345 0.00042 100 4XY 0.01106 -0.00012 0.00061 0.00013 0.00558 101 4XZ -0.00040 -0.00087 0.00033 0.00019 -0.00055 102 4YZ 0.00058 -0.00013 0.01102 -0.00030 0.00002 103 13 H 1S -0.02233 0.02680 -0.00813 -0.03329 -0.01772 104 2S -0.03250 0.05105 -0.01879 -0.03855 -0.02212 105 14 H 1S 0.00768 0.02963 0.02138 -0.02029 0.00205 106 2S 0.02006 0.05420 0.03577 -0.01040 0.00787 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00053 -0.01698 0.00153 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00726 -0.00446 -0.00090 -0.01288 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00459 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00002 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 0.00006 -0.00003 -0.00107 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00025 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 C 1S -0.00250 -0.00146 0.00247 0.00506 -0.00016 123 2S 0.00432 0.00201 -0.00326 -0.00646 -0.00019 124 2PX 0.02088 0.00592 -0.01050 -0.06640 0.00532 125 2PY 0.00079 0.00077 -0.00034 0.01067 0.00062 126 2PZ 0.01474 0.00442 -0.01052 -0.04807 -0.00111 127 3S 0.01472 0.00701 -0.01729 -0.02351 0.00234 128 3PX 0.01932 0.00217 -0.01183 -0.04974 0.00344 129 3PY 0.00355 0.00163 0.00358 0.01821 0.00167 130 3PZ 0.00955 0.00872 -0.00538 -0.03325 0.00065 131 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 132 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 133 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 134 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 135 4XZ 0.00000 0.00030 0.00001 -0.00191 0.00029 136 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 137 17 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 138 2S 0.01839 -0.00289 0.00643 -0.02731 0.01248 139 2PX 0.02875 -0.00193 0.00451 -0.02701 0.00066 140 2PY 0.01257 -0.00484 0.00858 -0.02356 0.00632 141 2PZ 0.00752 0.00437 -0.00897 -0.01479 0.00749 142 3S 0.03652 -0.00836 0.02679 -0.03284 0.01725 143 3PX 0.01115 0.00189 0.00121 -0.01694 -0.00040 144 3PY 0.02235 -0.00382 0.01032 -0.01115 0.00820 145 3PZ 0.01893 0.00287 -0.00721 -0.01681 0.00773 146 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 147 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 148 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 149 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 150 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 151 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 152 18 H 1S 0.00003 0.00019 -0.00255 -0.00593 0.00051 153 2S -0.00245 0.00261 -0.00161 -0.00471 -0.00073 154 19 H 1S -0.00018 0.00125 0.00333 0.00835 0.00247 155 2S -0.00032 0.00297 0.01127 0.02173 0.00375 156 20 H 1S 0.01301 -0.00258 0.00493 -0.02192 0.00374 157 2S -0.00105 0.00322 -0.01332 -0.01602 -0.00226 158 21 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00033 159 2S -0.01062 0.00033 0.00672 0.03204 -0.00213 160 22 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00123 161 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 162 2PX -0.00858 -0.00459 0.00520 0.03590 -0.00294 163 2PY -0.00008 -0.00242 0.00214 0.01185 -0.00707 164 2PZ -0.00807 -0.00167 0.00525 0.03074 0.00085 165 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 166 3PX -0.00780 -0.00547 0.00518 0.02873 -0.00211 167 3PY 0.00074 -0.00191 0.00125 0.00689 -0.00480 168 3PZ -0.00906 -0.00125 0.00448 0.03048 -0.00030 169 4XX 0.00026 0.00051 -0.00048 -0.00159 -0.00004 170 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 171 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 172 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00009 173 4XZ 0.00002 0.00013 0.00009 -0.00053 0.00008 174 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 175 23 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 176 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 177 2PX -0.01532 0.00093 -0.00048 0.01343 0.00447 178 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 179 2PZ -0.00340 -0.00211 0.00841 0.03275 -0.00614 180 3S -0.02856 0.00687 -0.01185 0.01109 -0.01174 181 3PX -0.01531 -0.00032 -0.00167 0.01575 -0.00004 182 3PY 0.00127 0.00053 0.00237 0.02545 -0.00761 183 3PZ -0.00060 -0.00217 0.00828 0.02360 -0.00190 184 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 185 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 186 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 187 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 188 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 189 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 76 77 78 79 80 76 3PY 0.08740 77 3PZ -0.00054 0.08364 78 4XX 0.00340 0.00441 0.00161 79 4YY -0.00600 0.00026 -0.00038 0.00123 80 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 81 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 82 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 83 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 84 10 H 1S 0.04111 -0.11026 -0.00782 -0.00511 0.01314 85 2S 0.03434 -0.09887 -0.00873 -0.00338 0.01364 86 11 H 1S 0.04156 0.02493 0.01312 -0.00578 -0.00706 87 2S 0.03171 0.02281 0.01314 -0.00444 -0.00742 88 12 C 1S 0.01339 -0.00141 0.00213 -0.00691 0.00191 89 2S -0.04076 0.00469 -0.00499 0.01194 -0.00471 90 2PX -0.01498 0.00256 -0.00014 0.00050 0.00084 91 2PY -0.14739 -0.00426 -0.00739 0.00832 -0.00779 92 2PZ 0.00994 -0.00656 -0.00084 -0.00006 -0.00005 93 3S -0.02728 0.00286 -0.00733 0.01334 -0.00345 94 3PX -0.00757 0.00270 -0.00053 0.00060 0.00042 95 3PY -0.06679 -0.00691 -0.00364 0.00464 -0.00364 96 3PZ 0.00691 -0.00628 -0.00072 -0.00028 0.00062 97 4XX 0.00364 -0.00072 0.00003 -0.00009 0.00031 98 4YY -0.00464 -0.00028 -0.00009 -0.00007 -0.00023 99 4ZZ 0.00364 0.00062 0.00031 -0.00023 0.00014 100 4XY 0.00026 -0.00008 0.00041 -0.00008 -0.00029 101 4XZ -0.00122 0.00054 0.00002 0.00008 -0.00004 102 4YZ 0.00018 0.00516 0.00030 0.00007 -0.00041 103 13 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 104 2S 0.01847 -0.00801 -0.00110 -0.00044 0.00325 105 14 H 1S 0.01691 0.01669 0.00167 0.00191 -0.00098 106 2S 0.02235 0.02286 0.00396 -0.00144 -0.00103 107 15 C 1S 0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00058 0.00073 -0.00023 -0.00036 109 2PX -0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00001 0.00137 -0.00013 -0.00087 111 2PZ 0.00067 -0.00484 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00128 -0.00032 -0.00110 115 3PZ 0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX 0.00032 0.00111 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 C 1S -0.00059 0.00228 -0.00016 0.00001 -0.00016 123 2S -0.00053 -0.00320 0.00025 -0.00008 0.00035 124 2PX -0.00025 -0.01256 0.00239 -0.00133 -0.00044 125 2PY 0.00521 -0.00323 -0.00105 0.00075 0.00031 126 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 127 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 128 3PX -0.00336 -0.01093 0.00100 -0.00067 0.00017 129 3PY 0.00512 0.00280 0.00021 0.00047 -0.00081 130 3PZ 0.00081 -0.00581 0.00097 -0.00066 -0.00019 131 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 132 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00003 133 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 134 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 135 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 136 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 137 17 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 138 2S -0.00508 0.00394 0.00219 -0.00022 -0.00107 139 2PX -0.01966 0.00522 0.00744 -0.00283 -0.00457 140 2PY -0.00941 0.00968 0.00215 -0.00071 -0.00135 141 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 142 3S -0.01615 0.01053 0.00463 -0.00125 -0.00270 143 3PX -0.01069 0.00266 0.00474 -0.00209 -0.00276 144 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 145 3PZ -0.00600 -0.00719 0.00364 -0.00131 -0.00178 146 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 147 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 148 4ZZ 0.00021 0.00151 -0.00012 0.00008 0.00012 149 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 150 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 151 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 152 18 H 1S -0.00054 -0.00587 0.00010 -0.00005 -0.00019 153 2S 0.00161 -0.00809 0.00038 -0.00008 -0.00058 154 19 H 1S 0.00017 0.00378 0.00117 -0.00054 -0.00040 155 2S 0.00075 0.00921 0.00199 -0.00065 -0.00129 156 20 H 1S -0.00556 0.01039 -0.00003 0.00008 0.00030 157 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 158 21 H 1S 0.00267 0.00684 -0.00083 0.00030 0.00070 159 2S 0.00669 0.01308 -0.00196 0.00080 0.00139 160 22 O 1S 0.00170 -0.00039 -0.00012 0.00003 0.00011 161 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 162 2PX -0.00522 0.00686 -0.00105 0.00047 0.00047 163 2PY -0.00814 0.00425 0.00003 -0.00019 -0.00049 164 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 165 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 166 3PX -0.00357 0.00616 -0.00108 0.00051 0.00048 167 3PY -0.00663 0.00280 0.00013 -0.00027 -0.00030 168 3PZ 0.00307 0.00229 -0.00099 0.00025 0.00052 169 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 170 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 171 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 172 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 173 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 174 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 175 23 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 176 2S 0.00816 0.00097 -0.00101 0.00029 0.00113 177 2PX 0.01166 0.01571 -0.00386 0.00161 0.00363 178 2PY 0.00111 0.00289 -0.00036 -0.00047 -0.00057 179 2PZ 0.00409 0.03342 -0.00241 0.00108 0.00235 180 3S 0.01352 -0.00007 -0.00312 0.00022 0.00269 181 3PX 0.00815 0.01213 -0.00320 0.00123 0.00273 182 3PY 0.00039 0.00169 -0.00004 -0.00027 -0.00060 183 3PZ 0.00476 0.02472 -0.00227 0.00116 0.00196 184 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 185 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 186 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 187 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 188 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 189 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00040 0.00065 83 4YZ -0.00001 -0.00032 0.00095 84 10 H 1S -0.00170 0.00471 -0.01046 0.21677 85 2S -0.00232 0.00364 -0.00945 0.17930 0.17241 86 11 H 1S 0.00990 0.00625 0.00220 -0.02461 -0.05553 87 2S 0.00889 0.00503 0.00252 -0.05111 -0.06291 88 12 C 1S 0.00028 0.00003 -0.00016 0.00750 0.00827 89 2S -0.00034 -0.00021 0.00014 -0.01927 -0.01896 90 2PX -0.01106 -0.00040 -0.00058 0.00769 0.02008 91 2PY -0.00012 0.00087 -0.00013 -0.02963 -0.05420 92 2PZ -0.00061 0.00033 -0.01102 0.02138 0.03578 93 3S -0.00013 0.00019 0.00030 -0.02028 -0.01039 94 3PX -0.00558 -0.00054 -0.00002 0.00205 0.00787 95 3PY 0.00026 0.00122 0.00018 -0.01691 -0.02234 96 3PZ 0.00008 0.00054 -0.00516 0.01670 0.02287 97 4XX -0.00041 0.00002 -0.00030 0.00168 0.00396 98 4YY 0.00008 0.00008 -0.00007 0.00190 -0.00145 99 4ZZ 0.00029 -0.00004 0.00041 -0.00097 -0.00103 100 4XY 0.00073 0.00033 0.00011 -0.00208 -0.00259 101 4XZ -0.00033 -0.00005 0.00025 -0.00076 -0.00070 102 4YZ 0.00011 -0.00025 0.00079 -0.00760 -0.00746 103 13 H 1S -0.00756 -0.00077 -0.00233 0.01642 0.03289 104 2S -0.00705 -0.00066 -0.00265 0.02855 0.04385 105 14 H 1S 0.00207 -0.00076 0.00760 -0.02802 -0.03301 106 2S 0.00259 -0.00070 0.00746 -0.03300 -0.03951 107 15 C 1S 0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 -0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 -0.00020 -0.00270 -0.00041 110 2PY 0.00032 0.00014 0.00001 -0.00507 -0.00585 111 2PZ -0.00004 -0.00011 -0.00009 0.00138 -0.00251 112 3S -0.00002 0.00033 -0.00014 -0.00318 -0.00051 113 3PX -0.00003 -0.00014 -0.00003 -0.00186 -0.00212 114 3PY 0.00037 0.00001 0.00000 -0.00537 -0.00796 115 3PZ 0.00001 -0.00010 0.00010 0.00103 0.00150 116 4XX 0.00000 -0.00003 0.00004 0.00052 0.00096 117 4YY 0.00001 0.00003 -0.00001 -0.00043 -0.00048 118 4ZZ -0.00001 -0.00002 -0.00002 0.00012 -0.00048 119 4XY -0.00002 0.00003 0.00001 0.00038 0.00090 120 4XZ 0.00001 -0.00001 0.00004 0.00003 0.00060 121 4YZ 0.00000 0.00001 0.00003 0.00021 0.00118 122 16 C 1S -0.00002 -0.00023 0.00005 -0.00089 -0.00225 123 2S -0.00012 0.00039 -0.00009 0.00093 0.00354 124 2PX 0.00015 0.00156 -0.00041 -0.00030 0.01051 125 2PY 0.00039 0.00014 0.00071 -0.00055 -0.00519 126 2PZ 0.00053 0.00103 -0.00021 0.00171 0.00986 127 3S -0.00068 0.00133 -0.00091 0.00694 0.00815 128 3PX 0.00054 0.00122 -0.00033 0.00101 0.01119 129 3PY 0.00060 -0.00003 0.00057 -0.00437 -0.01101 130 3PZ -0.00011 0.00086 -0.00004 0.00150 0.00609 131 4XX 0.00007 -0.00001 -0.00002 0.00022 0.00037 132 4YY -0.00001 0.00003 0.00003 -0.00037 -0.00044 133 4ZZ -0.00004 -0.00007 0.00001 -0.00001 -0.00021 134 4XY 0.00004 0.00002 -0.00005 -0.00092 -0.00096 135 4XZ 0.00000 0.00002 0.00000 0.00020 0.00034 136 4YZ -0.00001 0.00001 -0.00007 -0.00054 -0.00087 137 17 C 1S -0.00038 -0.00042 -0.00008 0.00527 0.00154 138 2S 0.00071 0.00107 0.00035 -0.00989 -0.00350 139 2PX 0.00066 0.00080 -0.00036 -0.02034 -0.01468 140 2PY 0.00040 0.00036 -0.00022 -0.00879 -0.00001 141 2PZ 0.00003 -0.00008 -0.00084 -0.00529 -0.01675 142 3S 0.00136 0.00062 0.00098 -0.03049 -0.02130 143 3PX 0.00007 0.00061 -0.00028 -0.00988 -0.00873 144 3PY 0.00068 0.00055 0.00030 -0.01592 -0.01604 145 3PZ 0.00051 0.00031 -0.00062 -0.00562 -0.00796 146 4XX -0.00012 -0.00013 -0.00010 0.00064 -0.00125 147 4YY 0.00001 0.00004 0.00003 -0.00016 0.00008 148 4ZZ 0.00004 0.00001 0.00002 0.00013 0.00120 149 4XY -0.00003 -0.00005 0.00003 -0.00028 -0.00041 150 4XZ -0.00001 -0.00010 -0.00002 -0.00112 -0.00224 151 4YZ -0.00007 -0.00011 -0.00001 0.00061 -0.00075 152 18 H 1S -0.00003 0.00000 -0.00018 0.00038 -0.00304 153 2S -0.00004 -0.00012 -0.00031 0.00003 -0.00685 154 19 H 1S -0.00033 -0.00018 -0.00017 -0.00222 -0.00346 155 2S 0.00003 -0.00048 0.00043 -0.00824 -0.01426 156 20 H 1S 0.00049 0.00093 0.00025 -0.00266 0.01259 157 2S -0.00004 0.00077 -0.00041 0.01601 0.03128 158 21 H 1S 0.00000 -0.00015 0.00026 0.00165 0.00413 159 2S -0.00004 -0.00051 0.00047 0.00327 0.00566 160 22 O 1S -0.00017 0.00006 -0.00003 0.00093 0.00142 161 2S 0.00034 -0.00013 -0.00002 -0.00183 -0.00309 162 2PX 0.00025 -0.00064 0.00013 0.00018 -0.00322 163 2PY 0.00005 -0.00020 -0.00009 -0.00170 -0.00048 164 2PZ -0.00016 -0.00038 0.00034 0.00091 -0.00475 165 3S 0.00126 -0.00016 0.00041 -0.00731 -0.00846 166 3PX 0.00023 -0.00058 0.00025 -0.00047 -0.00270 167 3PY 0.00013 -0.00013 -0.00005 -0.00153 -0.00017 168 3PZ -0.00030 -0.00046 0.00017 0.00141 -0.00447 169 4XX -0.00004 0.00004 -0.00003 0.00042 0.00082 170 4YY -0.00002 0.00001 -0.00003 0.00010 0.00013 171 4ZZ -0.00003 -0.00002 -0.00004 0.00013 -0.00029 172 4XY 0.00002 -0.00002 0.00001 0.00007 -0.00013 173 4XZ -0.00001 0.00001 0.00001 0.00006 0.00020 174 4YZ -0.00001 0.00001 -0.00001 -0.00006 -0.00020 175 23 O 1S 0.00014 0.00004 -0.00009 -0.00258 -0.00236 176 2S -0.00024 0.00001 0.00023 0.00478 0.00441 177 2PX -0.00018 -0.00019 0.00050 0.01275 0.02355 178 2PY 0.00002 -0.00045 0.00027 -0.00189 -0.00792 179 2PZ 0.00008 -0.00013 0.00117 0.00315 0.02459 180 3S -0.00112 -0.00008 0.00005 0.01925 0.01853 181 3PX -0.00027 -0.00015 0.00031 0.01151 0.01923 182 3PY 0.00008 -0.00037 0.00016 -0.00251 -0.00761 183 3PZ 0.00018 -0.00011 0.00101 0.00139 0.01707 184 4XX 0.00006 0.00002 0.00002 -0.00134 -0.00120 185 4YY 0.00001 0.00002 0.00002 -0.00040 0.00027 186 4ZZ 0.00001 -0.00003 0.00001 -0.00038 -0.00064 187 4XY 0.00001 0.00001 -0.00002 -0.00065 -0.00086 188 4XZ 0.00001 -0.00002 -0.00002 -0.00033 -0.00069 189 4YZ -0.00002 0.00000 -0.00003 0.00017 -0.00077 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.17214 0.15964 88 12 C 1S 0.00849 0.01082 2.05093 89 2S -0.02092 -0.02314 -0.05356 0.30675 90 2PX -0.02233 -0.03249 -0.00216 0.00247 0.39946 91 2PY -0.02680 -0.05106 0.00197 -0.00049 -0.00273 92 2PZ -0.00813 -0.01878 0.00106 -0.00015 0.00826 93 3S -0.03330 -0.03855 -0.18821 0.28344 -0.02739 94 3PX -0.01771 -0.02211 0.00084 0.00408 0.18488 95 3PY -0.01206 -0.01847 -0.00045 -0.00297 -0.00883 96 3PZ -0.00087 -0.00801 0.00065 -0.00479 -0.00273 97 4XX -0.00159 -0.00111 -0.01716 -0.00165 0.01424 98 4YY 0.00270 -0.00043 -0.01550 -0.00526 -0.00118 99 4ZZ 0.00160 0.00324 -0.01720 -0.00155 -0.00941 100 4XY 0.00756 0.00705 0.00095 -0.00184 -0.01373 101 4XZ -0.00078 -0.00066 -0.00087 0.00221 0.01148 102 4YZ 0.00233 0.00265 -0.00108 0.00202 -0.00121 103 13 H 1S -0.03097 -0.03287 -0.05287 0.10266 0.24469 104 2S -0.03287 -0.03048 -0.00681 0.02188 0.21796 105 14 H 1S 0.01641 0.02853 -0.05232 0.10153 -0.05695 106 2S 0.03288 0.04382 -0.00563 0.02059 -0.05725 107 15 C 1S -0.00085 -0.00217 -0.00054 0.00085 -0.00145 108 2S 0.00272 0.00712 0.00146 -0.00316 0.00494 109 2PX 0.00323 0.00980 0.00150 -0.00258 0.00379 110 2PY 0.00622 0.00907 -0.00098 0.00132 -0.00601 111 2PZ -0.00156 -0.00118 -0.00051 0.00143 -0.00241 112 3S 0.00387 0.00946 0.00214 -0.00368 0.00726 113 3PX -0.00003 -0.00267 -0.00085 0.00243 -0.00254 114 3PY 0.00695 0.01008 -0.00014 0.00061 -0.00593 115 3PZ -0.00187 -0.00586 -0.00081 0.00134 -0.00148 116 4XX -0.00081 -0.00244 -0.00030 0.00069 -0.00092 117 4YY 0.00063 0.00159 0.00022 -0.00059 0.00082 118 4ZZ -0.00004 0.00007 -0.00011 0.00020 -0.00015 119 4XY -0.00036 -0.00069 -0.00013 -0.00007 0.00021 120 4XZ -0.00022 -0.00119 -0.00006 0.00001 -0.00004 121 4YZ -0.00038 -0.00057 -0.00009 0.00026 0.00002 122 16 C 1S -0.00017 -0.00101 -0.00252 0.00388 -0.00833 123 2S -0.00010 0.00165 0.00480 -0.00790 0.01838 124 2PX 0.00825 0.02950 0.00742 -0.02077 0.02874 125 2PY -0.00090 -0.00628 -0.00329 0.00691 -0.01257 126 2PZ 0.00462 0.02402 0.00118 -0.00214 0.00753 127 3S 0.00309 0.00911 0.00751 -0.01862 0.03650 128 3PX 0.00534 0.02229 0.00620 -0.00786 0.01115 129 3PY 0.00559 0.00152 -0.00413 0.00703 -0.02235 130 3PZ 0.00481 0.01616 0.00045 -0.00999 0.01892 131 4XX -0.00021 0.00068 -0.00102 0.00157 -0.00369 132 4YY 0.00033 0.00028 0.00005 -0.00062 0.00094 133 4ZZ -0.00032 -0.00144 -0.00016 -0.00010 0.00063 134 4XY 0.00128 0.00305 0.00019 -0.00037 0.00065 135 4XZ -0.00034 -0.00062 0.00002 -0.00007 -0.00012 136 4YZ 0.00108 0.00220 0.00076 -0.00131 0.00182 137 17 C 1S -0.00569 -0.00774 -0.00111 0.00217 -0.00249 138 2S 0.01142 0.01692 0.00181 -0.00414 0.00432 139 2PX 0.02669 0.06151 0.00869 -0.01776 0.02088 140 2PY 0.00982 0.01884 0.00054 -0.00136 -0.00079 141 2PZ 0.01420 0.03321 0.00636 -0.01399 0.01474 142 3S 0.02483 0.03966 0.00590 -0.00783 0.01472 143 3PX 0.01504 0.03712 0.00658 -0.01730 0.01932 144 3PY 0.01742 0.02692 0.00087 -0.00302 -0.00355 145 3PZ 0.01523 0.03099 0.00574 -0.00704 0.00955 146 4XX -0.00108 -0.00019 -0.00012 0.00019 -0.00068 147 4YY 0.00009 0.00024 0.00005 0.00008 0.00046 148 4ZZ -0.00012 -0.00138 -0.00043 0.00076 -0.00081 149 4XY -0.00011 -0.00081 -0.00017 0.00072 -0.00117 150 4XZ 0.00077 0.00156 0.00013 -0.00013 -0.00001 151 4YZ -0.00087 -0.00221 -0.00020 0.00039 -0.00086 152 18 H 1S 0.00041 0.00365 0.00011 0.00011 0.00003 153 2S 0.00113 0.00549 -0.00052 0.00168 -0.00244 154 19 H 1S 0.00274 0.00043 0.00421 -0.00921 0.01301 155 2S 0.00830 0.00474 0.00015 -0.00447 -0.00105 156 20 H 1S 0.00330 0.00436 -0.00055 0.00176 -0.00018 157 2S -0.00995 -0.01571 -0.00210 0.00548 -0.00031 158 21 H 1S -0.00321 -0.01108 -0.00114 0.00218 -0.00313 159 2S -0.00781 -0.02543 -0.00345 0.00717 -0.01062 160 22 O 1S -0.00084 -0.00168 0.00044 -0.00157 0.00371 161 2S 0.00221 0.00459 -0.00137 0.00300 -0.00679 162 2PX -0.00346 -0.01451 -0.00296 0.01007 -0.01532 163 2PY 0.00090 0.00448 0.00165 0.00188 0.00018 164 2PZ -0.00468 -0.02098 0.00003 -0.00152 -0.00341 165 3S 0.00626 0.01140 -0.00054 0.01055 -0.02854 166 3PX -0.00396 -0.01389 -0.00206 0.00958 -0.01531 167 3PY 0.00110 0.00490 0.00172 0.00105 -0.00127 168 3PZ -0.00449 -0.01877 -0.00059 -0.00081 -0.00060 169 4XX -0.00013 0.00012 0.00012 -0.00090 0.00191 170 4YY 0.00009 0.00034 -0.00010 -0.00042 0.00058 171 4ZZ 0.00004 -0.00022 -0.00034 -0.00011 0.00008 172 4XY -0.00016 -0.00071 -0.00009 0.00065 -0.00087 173 4XZ -0.00004 -0.00016 -0.00013 -0.00010 0.00037 174 4YZ 0.00015 -0.00001 0.00005 -0.00045 0.00045 175 23 O 1S 0.00282 0.00487 0.00015 0.00042 -0.00037 176 2S -0.00546 -0.01002 -0.00020 -0.00070 0.00066 177 2PX -0.01672 -0.04162 -0.00393 0.00729 -0.00858 178 2PY 0.00082 0.00280 0.00083 0.00074 0.00008 179 2PZ -0.00972 -0.02837 -0.00361 0.00759 -0.00808 180 3S -0.02005 -0.02791 -0.00062 -0.00499 0.00697 181 3PX -0.01460 -0.03392 -0.00366 0.00588 -0.00780 182 3PY 0.00186 0.00266 0.00033 0.00159 -0.00074 183 3PZ -0.00719 -0.02417 -0.00369 0.00831 -0.00906 184 4XX 0.00151 0.00237 0.00027 -0.00037 0.00026 185 4YY 0.00015 0.00023 0.00008 0.00010 -0.00004 186 4ZZ 0.00007 -0.00001 -0.00004 0.00041 -0.00041 187 4XY 0.00072 0.00189 0.00015 -0.00024 0.00029 188 4XZ 0.00045 0.00068 0.00001 0.00003 0.00002 189 4YZ -0.00006 0.00009 0.00000 -0.00006 -0.00011 91 92 93 94 95 91 2PY 0.38112 92 2PZ 0.00399 0.40015 93 3S 0.00449 0.02951 0.31661 94 3PX -0.00135 -0.00023 -0.01343 0.08895 95 3PY 0.17478 0.00087 0.00454 -0.00399 0.08740 96 3PZ 0.00166 0.17903 0.01442 -0.00470 0.00054 97 4XX -0.00838 0.01103 0.00061 0.00655 -0.00339 98 4YY 0.01525 0.00028 -0.00513 -0.00060 0.00599 99 4ZZ -0.01006 -0.01441 -0.00144 -0.00411 -0.00421 100 4XY 0.00047 -0.00100 -0.00145 -0.00647 0.00089 101 4XZ -0.00052 -0.00893 0.00055 0.00512 -0.00077 102 4YZ -0.00053 -0.01458 0.00172 -0.00046 -0.00034 103 13 H 1S -0.08046 0.06956 0.08698 0.11388 -0.04154 104 2S -0.06585 0.06414 0.00977 0.09998 -0.03169 105 14 H 1S -0.09047 -0.24609 0.07881 -0.02309 -0.04112 106 2S -0.07747 -0.22660 -0.00345 -0.02447 -0.03435 107 15 C 1S -0.00079 0.00008 0.00408 -0.00122 -0.00091 108 2S 0.00162 -0.00042 -0.01164 0.00217 0.00357 109 2PX 0.00213 0.00053 -0.01697 0.00153 0.00551 110 2PY -0.00249 -0.00262 0.00749 -0.00584 -0.00294 111 2PZ -0.00040 -0.00197 0.00015 -0.00060 -0.00067 112 3S 0.00447 -0.00090 -0.01288 0.00265 0.00542 113 3PX 0.00088 0.00502 0.00460 -0.00042 -0.00044 114 3PY -0.00186 -0.00317 -0.00563 -0.00172 -0.00378 115 3PZ -0.00003 0.00104 0.00581 0.00013 -0.00114 116 4XX 0.00011 0.00026 0.00219 0.00008 -0.00032 117 4YY -0.00006 -0.00003 -0.00108 -0.00010 0.00016 118 4ZZ -0.00007 -0.00029 -0.00025 0.00010 -0.00011 119 4XY 0.00007 0.00022 0.00194 -0.00061 0.00048 120 4XZ -0.00004 0.00048 0.00198 -0.00010 -0.00035 121 4YZ 0.00008 -0.00009 -0.00025 0.00042 0.00011 122 16 C 1S -0.00134 -0.00374 0.01271 -0.00698 -0.00303 123 2S 0.00288 0.00642 -0.02730 0.01247 0.00508 124 2PX 0.00193 0.00451 -0.02701 0.00066 0.01965 125 2PY -0.00484 -0.00858 0.02355 -0.00632 -0.00941 126 2PZ -0.00437 -0.00896 -0.01480 0.00749 0.00328 127 3S 0.00836 0.02678 -0.03284 0.01724 0.01615 128 3PX -0.00189 0.00121 -0.01694 -0.00040 0.01069 129 3PY -0.00382 -0.01032 0.01115 -0.00820 -0.00503 130 3PZ -0.00287 -0.00721 -0.01681 0.00773 0.00600 131 4XX -0.00007 -0.00053 0.00053 -0.00120 0.00009 132 4YY 0.00025 -0.00026 0.00010 -0.00021 0.00016 133 4ZZ 0.00044 0.00031 0.00097 0.00054 -0.00021 134 4XY -0.00021 -0.00053 -0.00252 0.00016 -0.00030 135 4XZ 0.00013 0.00085 0.00241 -0.00067 0.00049 136 4YZ -0.00009 0.00048 -0.00406 0.00018 0.00080 137 17 C 1S 0.00146 0.00247 0.00506 -0.00016 0.00059 138 2S -0.00201 -0.00326 -0.00646 -0.00019 0.00054 139 2PX -0.00592 -0.01050 -0.06640 0.00533 0.00025 140 2PY 0.00077 0.00034 -0.01066 -0.00062 0.00522 141 2PZ -0.00442 -0.01052 -0.04807 -0.00110 0.00526 142 3S -0.00700 -0.01729 -0.02351 0.00234 -0.00615 143 3PX -0.00217 -0.01183 -0.04974 0.00345 0.00337 144 3PY 0.00163 -0.00358 -0.01821 -0.00167 0.00513 145 3PZ -0.00872 -0.00538 -0.03324 0.00066 -0.00081 146 4XX 0.00028 -0.00014 -0.00132 -0.00064 0.00024 147 4YY 0.00026 0.00027 -0.00051 0.00060 0.00012 148 4ZZ 0.00015 0.00080 0.00260 -0.00021 -0.00006 149 4XY -0.00033 -0.00008 0.00093 -0.00002 -0.00104 150 4XZ -0.00030 0.00001 -0.00191 0.00029 -0.00101 151 4YZ 0.00029 0.00017 0.00113 -0.00053 -0.00020 152 18 H 1S -0.00019 -0.00255 -0.00594 0.00051 0.00054 153 2S -0.00261 -0.00161 -0.00471 -0.00073 -0.00161 154 19 H 1S 0.00258 0.00493 -0.02191 0.00374 0.00556 155 2S -0.00321 -0.01333 -0.01600 -0.00226 -0.00098 156 20 H 1S -0.00124 0.00333 0.00836 0.00247 -0.00016 157 2S -0.00297 0.01128 0.02174 0.00375 -0.00075 158 21 H 1S 0.00017 0.00208 0.01395 -0.00034 -0.00268 159 2S -0.00033 0.00672 0.03205 -0.00214 -0.00669 160 22 O 1S 0.00109 0.00111 -0.00155 0.00042 0.00367 161 2S -0.00234 -0.00124 -0.00300 0.00192 -0.00816 162 2PX -0.00093 -0.00048 0.01344 0.00446 -0.01166 163 2PY 0.00206 -0.00205 -0.03549 0.01304 0.00112 164 2PZ 0.00211 0.00840 0.03276 -0.00615 -0.00409 165 3S -0.00687 -0.01185 0.01108 -0.01173 -0.01352 166 3PX 0.00032 -0.00167 0.01576 -0.00004 -0.00814 167 3PY 0.00053 -0.00237 -0.02545 0.00761 0.00040 168 3PZ 0.00217 0.00828 0.02360 -0.00191 -0.00476 169 4XX 0.00015 0.00081 -0.00072 0.00083 0.00053 170 4YY 0.00020 0.00036 -0.00274 0.00091 0.00032 171 4ZZ -0.00015 0.00070 -0.00033 0.00005 -0.00009 172 4XY -0.00031 -0.00007 0.00088 0.00015 -0.00069 173 4XZ 0.00003 0.00006 0.00093 -0.00011 0.00013 174 4YZ 0.00006 0.00042 0.00078 -0.00027 0.00010 175 23 O 1S -0.00041 -0.00059 -0.00489 0.00124 -0.00169 176 2S 0.00025 0.00108 0.01225 -0.00373 0.00436 177 2PX 0.00458 0.00520 0.03591 -0.00295 0.00522 178 2PY -0.00242 -0.00214 -0.01186 0.00708 -0.00814 179 2PZ 0.00167 0.00525 0.03074 0.00084 -0.00402 180 3S 0.00506 0.00339 0.01358 -0.00142 0.00753 181 3PX 0.00547 0.00518 0.02874 -0.00212 0.00357 182 3PY -0.00191 -0.00125 -0.00690 0.00480 -0.00664 183 3PZ 0.00125 0.00447 0.03048 -0.00031 -0.00307 184 4XX -0.00051 -0.00048 -0.00159 -0.00004 -0.00025 185 4YY -0.00005 -0.00014 0.00021 -0.00025 0.00046 186 4ZZ -0.00037 0.00005 0.00074 0.00005 -0.00043 187 4XY -0.00001 -0.00011 -0.00152 0.00010 -0.00002 188 4XZ -0.00013 0.00009 -0.00053 0.00008 -0.00030 189 4YZ 0.00004 -0.00009 -0.00006 -0.00024 0.00008 96 97 98 99 100 96 3PZ 0.08364 97 4XX 0.00441 0.00161 98 4YY 0.00025 -0.00038 0.00123 99 4ZZ -0.00604 -0.00066 -0.00029 0.00156 100 4XY -0.00022 -0.00053 0.00020 0.00031 0.00089 101 4XZ -0.00403 0.00012 -0.00003 -0.00001 -0.00040 102 4YZ -0.00672 -0.00036 -0.00016 0.00052 -0.00001 103 13 H 1S 0.02496 0.01312 -0.00578 -0.00705 -0.00990 104 2S 0.02283 0.01314 -0.00444 -0.00741 -0.00888 105 14 H 1S -0.11026 -0.00783 -0.00511 0.01314 0.00169 106 2S -0.09887 -0.00873 -0.00337 0.01364 0.00232 107 15 C 1S 0.00031 -0.00031 0.00000 0.00011 -0.00001 108 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 109 2PX -0.00192 0.00097 -0.00021 -0.00065 0.00000 110 2PY -0.00001 -0.00137 0.00013 0.00087 0.00032 111 2PZ -0.00484 -0.00043 0.00010 0.00016 0.00004 112 3S -0.00071 0.00106 -0.00024 -0.00076 0.00002 113 3PX 0.00325 0.00011 0.00020 -0.00032 0.00003 114 3PY -0.00148 -0.00128 0.00032 0.00110 0.00037 115 3PZ 0.00192 -0.00064 0.00019 0.00051 -0.00001 116 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 117 4YY -0.00035 0.00015 -0.00006 -0.00011 -0.00001 118 4ZZ -0.00077 -0.00003 0.00001 -0.00001 0.00001 119 4XY -0.00010 0.00004 -0.00004 -0.00009 -0.00002 120 4XZ 0.00125 -0.00006 0.00001 0.00008 -0.00001 121 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 122 16 C 1S -0.00322 -0.00136 0.00003 0.00050 0.00038 123 2S 0.00394 0.00219 -0.00022 -0.00107 -0.00071 124 2PX 0.00521 0.00744 -0.00284 -0.00457 -0.00066 125 2PY -0.00968 -0.00215 0.00071 0.00135 0.00040 126 2PZ -0.01192 0.00482 -0.00169 -0.00251 -0.00003 127 3S 0.01052 0.00463 -0.00125 -0.00270 -0.00136 128 3PX 0.00266 0.00474 -0.00209 -0.00276 -0.00007 129 3PY -0.00539 -0.00286 0.00033 0.00257 0.00068 130 3PZ -0.00719 0.00364 -0.00131 -0.00178 -0.00051 131 4XX -0.00164 0.00008 -0.00006 -0.00011 0.00012 132 4YY -0.00010 -0.00005 0.00005 0.00000 -0.00001 133 4ZZ 0.00151 -0.00012 0.00008 0.00012 -0.00004 134 4XY -0.00096 -0.00002 -0.00005 0.00006 -0.00003 135 4XZ -0.00008 0.00026 -0.00009 -0.00026 0.00001 136 4YZ 0.00020 0.00012 -0.00007 -0.00005 -0.00007 137 17 C 1S 0.00228 -0.00015 0.00001 -0.00016 0.00002 138 2S -0.00320 0.00025 -0.00008 0.00035 0.00012 139 2PX -0.01257 0.00239 -0.00133 -0.00044 -0.00015 140 2PY 0.00323 0.00105 -0.00075 -0.00031 0.00039 141 2PZ -0.01129 0.00074 -0.00048 -0.00004 -0.00053 142 3S -0.01200 0.00063 -0.00002 -0.00020 0.00068 143 3PX -0.01094 0.00100 -0.00067 0.00017 -0.00054 144 3PY -0.00281 -0.00021 -0.00047 0.00081 0.00060 145 3PZ -0.00581 0.00097 -0.00066 -0.00019 0.00011 146 4XX -0.00021 -0.00006 0.00003 -0.00002 -0.00007 147 4YY -0.00002 0.00007 -0.00001 -0.00003 0.00001 148 4ZZ 0.00076 -0.00007 0.00001 0.00003 0.00004 149 4XY -0.00008 -0.00035 0.00013 0.00023 0.00004 150 4XZ -0.00045 -0.00009 0.00005 0.00006 0.00000 151 4YZ 0.00033 -0.00034 0.00013 0.00018 -0.00001 152 18 H 1S -0.00587 0.00010 -0.00005 -0.00019 0.00003 153 2S -0.00809 0.00038 -0.00008 -0.00058 0.00004 154 19 H 1S 0.01038 -0.00003 0.00008 0.00030 -0.00049 155 2S 0.00217 -0.00259 0.00051 0.00254 0.00004 156 20 H 1S 0.00378 0.00117 -0.00054 -0.00040 0.00033 157 2S 0.00922 0.00199 -0.00065 -0.00129 -0.00003 158 21 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 159 2S 0.01308 -0.00196 0.00080 0.00139 0.00004 160 22 O 1S -0.00071 0.00051 -0.00008 -0.00048 -0.00014 161 2S 0.00097 -0.00101 0.00029 0.00113 0.00024 162 2PX 0.01572 -0.00386 0.00161 0.00363 0.00018 163 2PY -0.00289 0.00036 0.00047 0.00057 0.00002 164 2PZ 0.03341 -0.00241 0.00108 0.00235 -0.00008 165 3S -0.00007 -0.00312 0.00022 0.00269 0.00112 166 3PX 0.01213 -0.00320 0.00123 0.00273 0.00027 167 3PY -0.00169 0.00004 0.00027 0.00060 0.00008 168 3PZ 0.02472 -0.00227 0.00116 0.00196 -0.00018 169 4XX 0.00058 0.00032 -0.00008 -0.00019 -0.00006 170 4YY -0.00001 0.00003 0.00004 0.00003 -0.00001 171 4ZZ -0.00031 -0.00004 0.00002 -0.00001 -0.00001 172 4XY 0.00047 -0.00017 0.00006 0.00016 0.00001 173 4XZ -0.00010 0.00010 -0.00002 -0.00010 -0.00001 174 4YZ 0.00133 0.00000 -0.00001 0.00003 -0.00002 175 23 O 1S -0.00039 -0.00012 0.00003 0.00011 0.00017 176 2S 0.00091 0.00034 -0.00012 -0.00034 -0.00034 177 2PX 0.00687 -0.00105 0.00047 0.00047 -0.00025 178 2PY -0.00425 -0.00003 0.00019 0.00049 0.00005 179 2PZ 0.00184 -0.00118 0.00025 0.00073 0.00016 180 3S 0.00147 0.00070 -0.00016 -0.00058 -0.00126 181 3PX 0.00617 -0.00108 0.00051 0.00048 -0.00023 182 3PY -0.00280 -0.00013 0.00027 0.00030 0.00013 183 3PZ 0.00230 -0.00099 0.00025 0.00052 0.00030 184 4XX -0.00035 0.00000 -0.00003 0.00005 0.00004 185 4YY 0.00005 0.00003 -0.00003 -0.00003 0.00002 186 4ZZ 0.00006 0.00003 0.00000 -0.00004 0.00003 187 4XY -0.00013 0.00007 -0.00004 -0.00004 0.00002 188 4XZ 0.00008 -0.00001 0.00001 0.00001 0.00001 189 4YZ 0.00010 -0.00005 0.00003 0.00001 -0.00001 101 102 103 104 105 101 4XZ 0.00065 102 4YZ 0.00032 0.00095 103 13 H 1S 0.00626 -0.00220 0.21519 104 2S 0.00503 -0.00252 0.17214 0.15964 105 14 H 1S 0.00470 0.01047 -0.02461 -0.05110 0.21677 106 2S 0.00364 0.00946 -0.05553 -0.06291 0.17930 107 15 C 1S -0.00012 0.00000 -0.00085 -0.00217 0.00065 108 2S 0.00023 0.00009 0.00272 0.00712 -0.00191 109 2PX 0.00023 0.00020 0.00322 0.00980 -0.00270 110 2PY -0.00014 0.00001 -0.00622 -0.00907 0.00507 111 2PZ -0.00011 0.00009 -0.00156 -0.00119 0.00138 112 3S 0.00033 0.00014 0.00386 0.00946 -0.00317 113 3PX -0.00014 0.00003 -0.00003 -0.00267 -0.00186 114 3PY -0.00001 0.00000 -0.00695 -0.01008 0.00537 115 3PZ -0.00010 -0.00010 -0.00187 -0.00586 0.00104 116 4XX -0.00003 -0.00004 -0.00081 -0.00244 0.00052 117 4YY 0.00003 0.00001 0.00063 0.00159 -0.00043 118 4ZZ -0.00002 0.00002 -0.00004 0.00007 0.00012 119 4XY -0.00003 0.00001 0.00036 0.00069 -0.00038 120 4XZ -0.00001 -0.00004 -0.00022 -0.00119 0.00003 121 4YZ -0.00001 0.00003 0.00038 0.00057 -0.00021 122 16 C 1S -0.00042 0.00008 -0.00569 -0.00774 0.00527 123 2S 0.00107 -0.00035 0.01142 0.01691 -0.00988 124 2PX 0.00081 0.00036 0.02669 0.06151 -0.02033 125 2PY -0.00036 -0.00022 -0.00982 -0.01884 0.00878 126 2PZ -0.00008 0.00084 0.01420 0.03321 -0.00529 127 3S 0.00062 -0.00098 0.02483 0.03965 -0.03048 128 3PX 0.00061 0.00028 0.01504 0.03713 -0.00988 129 3PY -0.00055 0.00030 -0.01742 -0.02693 0.01592 130 3PZ 0.00031 0.00063 0.01523 0.03098 -0.00562 131 4XX -0.00013 0.00010 -0.00108 -0.00018 0.00064 132 4YY 0.00004 -0.00003 0.00009 0.00024 -0.00016 133 4ZZ 0.00001 -0.00002 -0.00012 -0.00138 0.00013 134 4XY 0.00005 0.00003 0.00011 0.00081 0.00028 135 4XZ -0.00010 0.00002 0.00077 0.00156 -0.00112 136 4YZ 0.00011 -0.00001 0.00087 0.00221 -0.00061 137 17 C 1S -0.00023 -0.00005 -0.00017 -0.00101 -0.00089 138 2S 0.00039 0.00009 -0.00011 0.00165 0.00093 139 2PX 0.00156 0.00041 0.00824 0.02949 -0.00030 140 2PY -0.00014 0.00071 0.00090 0.00627 0.00055 141 2PZ 0.00103 0.00021 0.00462 0.02402 0.00171 142 3S 0.00133 0.00091 0.00309 0.00910 0.00695 143 3PX 0.00122 0.00033 0.00533 0.02228 0.00101 144 3PY 0.00003 0.00057 -0.00560 -0.00153 0.00437 145 3PZ 0.00086 0.00004 0.00481 0.01616 0.00150 146 4XX -0.00001 0.00002 -0.00021 0.00068 0.00022 147 4YY 0.00003 -0.00003 0.00033 0.00028 -0.00037 148 4ZZ -0.00007 -0.00001 -0.00032 -0.00144 -0.00001 149 4XY -0.00002 -0.00005 -0.00128 -0.00305 0.00092 150 4XZ 0.00002 0.00000 -0.00034 -0.00062 0.00021 151 4YZ -0.00001 -0.00007 -0.00108 -0.00220 0.00054 152 18 H 1S 0.00000 0.00018 0.00041 0.00365 0.00038 153 2S -0.00012 0.00031 0.00113 0.00549 0.00003 154 19 H 1S 0.00093 -0.00025 0.00330 0.00435 -0.00266 155 2S 0.00077 0.00041 -0.00996 -0.01571 0.01601 156 20 H 1S -0.00018 0.00017 0.00274 0.00043 -0.00222 157 2S -0.00048 -0.00043 0.00831 0.00475 -0.00825 158 21 H 1S -0.00015 -0.00026 -0.00321 -0.01108 0.00165 159 2S -0.00051 -0.00047 -0.00781 -0.02543 0.00327 160 22 O 1S 0.00004 0.00009 0.00282 0.00487 -0.00258 161 2S 0.00001 -0.00023 -0.00546 -0.01002 0.00478 162 2PX -0.00019 -0.00050 -0.01672 -0.04161 0.01275 163 2PY 0.00045 0.00027 -0.00082 -0.00279 0.00189 164 2PZ -0.00013 -0.00117 -0.00972 -0.02837 0.00315 165 3S -0.00009 -0.00005 -0.02004 -0.02790 0.01924 166 3PX -0.00016 -0.00031 -0.01460 -0.03392 0.01150 167 3PY 0.00037 0.00016 -0.00185 -0.00265 0.00251 168 3PZ -0.00011 -0.00101 -0.00719 -0.02417 0.00139 169 4XX 0.00002 -0.00002 0.00151 0.00237 -0.00134 170 4YY 0.00002 -0.00002 0.00015 0.00023 -0.00040 171 4ZZ -0.00003 -0.00001 0.00007 -0.00001 -0.00038 172 4XY -0.00001 -0.00002 -0.00072 -0.00189 0.00065 173 4XZ -0.00002 0.00002 0.00045 0.00068 -0.00033 174 4YZ 0.00000 -0.00003 0.00006 -0.00009 -0.00017 175 23 O 1S 0.00006 0.00003 -0.00084 -0.00168 0.00093 176 2S -0.00013 0.00002 0.00221 0.00460 -0.00183 177 2PX -0.00064 -0.00013 -0.00346 -0.01450 0.00017 178 2PY 0.00020 -0.00009 -0.00090 -0.00447 0.00170 179 2PZ -0.00038 -0.00034 -0.00468 -0.02097 0.00091 180 3S -0.00016 -0.00041 0.00626 0.01140 -0.00731 181 3PX -0.00058 -0.00025 -0.00396 -0.01388 -0.00048 182 3PY 0.00013 -0.00005 -0.00110 -0.00490 0.00153 183 3PZ -0.00046 -0.00017 -0.00449 -0.01876 0.00141 184 4XX 0.00004 0.00003 -0.00013 0.00012 0.00042 185 4YY 0.00001 0.00003 0.00009 0.00034 0.00010 186 4ZZ -0.00002 0.00004 0.00004 -0.00022 0.00013 187 4XY 0.00002 0.00001 0.00016 0.00071 -0.00007 188 4XZ 0.00001 -0.00001 -0.00004 -0.00016 0.00006 189 4YZ -0.00001 -0.00001 -0.00015 0.00001 0.00006 106 107 108 109 110 106 2S 0.17240 107 15 C 1S 0.00001 2.04988 108 2S 0.00066 -0.06565 0.34507 109 2PX -0.00041 0.01935 -0.03141 0.38991 110 2PY 0.00585 0.00000 0.00000 0.00000 0.29478 111 2PZ -0.00251 -0.00691 0.01463 0.02502 -0.00001 112 3S -0.00051 -0.14934 0.26010 -0.06913 0.00000 113 3PX -0.00212 0.01725 -0.03492 0.12989 0.00000 114 3PY 0.00796 0.00000 0.00000 0.00000 0.07132 115 3PZ 0.00150 -0.00162 0.00464 0.00309 -0.00001 116 4XX 0.00096 -0.01697 -0.00181 -0.00429 0.00000 117 4YY -0.00048 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00048 -0.01826 0.00097 -0.01466 0.00000 119 4XY -0.00090 0.00000 0.00000 0.00000 0.02764 120 4XZ 0.00060 -0.00017 -0.00018 -0.01750 0.00000 121 4YZ -0.00118 0.00000 0.00000 0.00000 -0.01018 122 16 C 1S 0.00153 -0.00314 0.00673 0.01268 -0.00315 123 2S -0.00350 0.00638 -0.01754 -0.03068 0.00785 124 2PX -0.01467 -0.01152 0.03150 0.02354 -0.03051 125 2PY 0.00001 0.00990 -0.03286 -0.02100 -0.02359 126 2PZ -0.01674 0.00088 0.00093 -0.02323 0.03727 127 3S -0.02129 0.00659 -0.00918 -0.04600 -0.01697 128 3PX -0.00873 -0.00869 0.01919 0.02153 -0.02817 129 3PY 0.01604 0.00707 -0.01699 -0.00387 -0.02954 130 3PZ -0.00795 -0.00110 0.00906 -0.00787 0.02186 131 4XX -0.00125 -0.00090 0.00265 0.00613 -0.00294 132 4YY 0.00008 0.00096 -0.00239 -0.00375 0.00283 133 4ZZ 0.00120 -0.00057 0.00111 0.00264 -0.00156 134 4XY 0.00041 0.00137 -0.00301 -0.00532 0.00802 135 4XZ -0.00224 -0.00004 -0.00068 -0.00384 -0.00057 136 4YZ 0.00075 -0.00181 0.00437 0.00547 -0.00723 137 17 C 1S -0.00225 -0.00314 0.00673 0.01268 0.00315 138 2S 0.00354 0.00638 -0.01754 -0.03068 -0.00785 139 2PX 0.01051 -0.01152 0.03151 0.02354 0.03052 140 2PY 0.00519 -0.00990 0.03286 0.02100 -0.02359 141 2PZ 0.00986 0.00088 0.00093 -0.02323 -0.03727 142 3S 0.00816 0.00659 -0.00918 -0.04600 0.01696 143 3PX 0.01119 -0.00869 0.01919 0.02153 0.02818 144 3PY 0.01101 -0.00707 0.01699 0.00387 -0.02953 145 3PZ 0.00609 -0.00110 0.00906 -0.00788 -0.02186 146 4XX 0.00037 -0.00090 0.00265 0.00613 0.00294 147 4YY -0.00044 0.00096 -0.00239 -0.00374 -0.00283 148 4ZZ -0.00021 -0.00057 0.00111 0.00264 0.00156 149 4XY 0.00096 -0.00137 0.00301 0.00532 0.00802 150 4XZ 0.00034 -0.00004 -0.00068 -0.00384 0.00057 151 4YZ 0.00087 0.00181 -0.00437 -0.00547 -0.00723 152 18 H 1S -0.00304 -0.06049 0.12724 -0.05000 -0.00002 153 2S -0.00685 -0.01310 0.03867 -0.02101 -0.00001 154 19 H 1S 0.01259 -0.00639 0.01742 0.02347 -0.02367 155 2S 0.03127 -0.00664 0.01862 0.03204 -0.02340 156 20 H 1S -0.00346 -0.00639 0.01742 0.02347 0.02367 157 2S -0.01426 -0.00664 0.01862 0.03204 0.02340 158 21 H 1S 0.00413 -0.05869 0.11885 -0.21462 0.00001 159 2S 0.00566 -0.00827 0.02348 -0.17717 0.00001 160 22 O 1S -0.00236 0.00368 -0.00203 -0.02027 0.02801 161 2S 0.00441 -0.00672 0.00297 0.04949 -0.06706 162 2PX 0.02354 0.03470 -0.07272 -0.09689 0.17473 163 2PY 0.00792 -0.05992 0.13211 0.18919 -0.22061 164 2PZ 0.02458 -0.01055 0.01807 0.03499 -0.06336 165 3S 0.01852 0.01957 -0.05251 0.03486 -0.03408 166 3PX 0.01922 0.01125 -0.02666 -0.05640 0.07988 167 3PY 0.00760 -0.03577 0.07755 0.11135 -0.13354 168 3PZ 0.01707 -0.00085 -0.00023 0.00520 -0.02261 169 4XX -0.00120 -0.00075 0.00110 -0.00914 0.00066 170 4YY 0.00027 -0.00707 0.01324 0.01503 -0.01035 171 4ZZ -0.00064 0.00146 -0.00268 -0.00327 0.00276 172 4XY 0.00086 0.00478 -0.00902 -0.00117 0.00633 173 4XZ -0.00069 0.00072 -0.00063 0.00111 -0.00043 174 4YZ 0.00077 -0.00109 0.00218 0.00149 0.00046 175 23 O 1S 0.00141 0.00368 -0.00203 -0.02027 -0.02801 176 2S -0.00309 -0.00672 0.00297 0.04949 0.06706 177 2PX -0.00321 0.03470 -0.07272 -0.09690 -0.17474 178 2PY 0.00048 0.05992 -0.13211 -0.18919 -0.22062 179 2PZ -0.00475 -0.01055 0.01805 0.03497 0.06333 180 3S -0.00846 0.01957 -0.05251 0.03486 0.03409 181 3PX -0.00270 0.01125 -0.02666 -0.05640 -0.07988 182 3PY 0.00017 0.03577 -0.07755 -0.11135 -0.13355 183 3PZ -0.00447 -0.00084 -0.00024 0.00519 0.02259 184 4XX 0.00082 -0.00075 0.00110 -0.00914 -0.00066 185 4YY 0.00013 -0.00707 0.01324 0.01503 0.01035 186 4ZZ -0.00029 0.00146 -0.00268 -0.00327 -0.00276 187 4XY 0.00013 -0.00478 0.00902 0.00118 0.00633 188 4XZ 0.00020 0.00071 -0.00063 0.00111 0.00043 189 4YZ 0.00020 0.00109 -0.00217 -0.00148 0.00046 111 112 113 114 115 111 2PZ 0.46073 112 3S 0.01020 0.23163 113 3PX -0.00346 -0.03445 0.05548 114 3PY -0.00001 0.00000 0.00000 0.02777 115 3PZ 0.16104 -0.00046 0.00131 0.00000 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02223 0.00474 -0.00612 0.00000 0.00601 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01530 0.00242 -0.00337 0.00000 -0.00255 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 C 1S -0.00738 0.01015 0.01056 -0.00295 -0.00561 123 2S 0.01915 -0.01295 -0.01965 0.00741 0.00942 124 2PX -0.02701 0.04935 -0.00272 -0.03168 -0.01389 125 2PY 0.00821 -0.04940 -0.01597 -0.00310 0.00428 126 2PZ -0.00102 -0.00081 -0.03445 0.02777 -0.00634 127 3S 0.03497 0.00518 -0.02794 -0.00490 0.00687 128 3PX -0.02188 0.02303 -0.00700 -0.01051 -0.01224 129 3PY -0.00445 -0.02300 0.00175 0.00031 0.00257 130 3PZ -0.00484 0.01582 -0.01562 0.00461 -0.00742 131 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 132 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 133 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 134 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 135 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 136 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 137 17 C 1S -0.00738 0.01015 0.01056 0.00295 -0.00561 138 2S 0.01914 -0.01295 -0.01965 -0.00741 0.00942 139 2PX -0.02701 0.04936 -0.00272 0.03169 -0.01388 140 2PY -0.00821 0.04941 0.01598 -0.00309 -0.00428 141 2PZ -0.00103 -0.00080 -0.03445 -0.02777 -0.00635 142 3S 0.03497 0.00519 -0.02794 0.00490 0.00687 143 3PX -0.02187 0.02303 -0.00700 0.01051 -0.01224 144 3PY 0.00445 0.02300 -0.00175 0.00031 -0.00257 145 3PZ -0.00484 0.01582 -0.01562 -0.00461 -0.00742 146 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 147 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 148 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 149 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 150 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 151 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 152 18 H 1S 0.27568 0.10521 -0.03675 -0.00001 0.08871 153 2S 0.22749 0.03139 -0.02457 0.00000 0.06330 154 19 H 1S -0.00882 0.02692 0.01896 -0.01605 0.00208 155 2S -0.02333 0.02466 0.02622 -0.01284 0.00067 156 20 H 1S -0.00881 0.02692 0.01896 0.01605 0.00208 157 2S -0.02333 0.02466 0.02622 0.01284 0.00067 158 21 H 1S -0.17361 0.11412 -0.06666 0.00000 -0.04682 159 2S -0.16452 0.03154 -0.03657 0.00000 -0.02965 160 22 O 1S 0.00807 0.02965 0.00241 0.00259 -0.00277 161 2S -0.01880 -0.07504 -0.00617 -0.00242 0.00519 162 2PX 0.03594 -0.04357 -0.01035 0.07794 0.04616 163 2PY -0.06961 0.09851 0.06250 -0.01594 -0.02574 164 2PZ -0.01036 0.00491 0.04481 -0.01980 0.04519 165 3S -0.01699 -0.13434 -0.01247 0.00765 0.01191 166 3PX 0.00577 -0.01208 -0.00013 0.04105 0.02741 167 3PY -0.03803 0.05908 0.03572 -0.00585 -0.01361 168 3PZ -0.02126 -0.00684 0.02735 -0.00585 0.02750 169 4XX -0.00076 0.00253 -0.00327 -0.00023 0.00008 170 4YY -0.00494 0.00995 0.00460 -0.00088 -0.00198 171 4ZZ 0.00639 -0.00061 -0.00084 0.00006 0.00090 172 4XY 0.00327 -0.00667 0.00074 0.00320 0.00251 173 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 174 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 175 23 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 176 2S -0.01879 -0.07504 -0.00617 0.00242 0.00520 177 2PX 0.03591 -0.04357 -0.01035 -0.07795 0.04615 178 2PY 0.06958 -0.09851 -0.06251 -0.01595 0.02573 179 2PZ -0.01035 0.00490 0.04481 0.01979 0.04520 180 3S -0.01698 -0.13434 -0.01247 -0.00765 0.01191 181 3PX 0.00576 -0.01208 -0.00013 -0.04105 0.02741 182 3PY 0.03802 -0.05908 -0.03573 -0.00585 0.01360 183 3PZ -0.02125 -0.00684 0.02734 0.00584 0.02750 184 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 185 4YY -0.00494 0.00995 0.00460 0.00088 -0.00198 186 4ZZ 0.00639 -0.00061 -0.00084 -0.00006 0.00090 187 4XY -0.00327 0.00667 -0.00074 0.00320 -0.00251 188 4XZ -0.00699 0.00039 0.00116 0.00090 -0.00266 189 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 123 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00197 124 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 125 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 126 2PZ 0.00471 -0.00647 0.00216 -0.00227 -0.00268 127 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00163 128 3PX -0.00316 0.00456 -0.00388 -0.00386 0.00126 129 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 130 3PZ 0.00061 -0.00241 0.00065 0.00208 -0.00070 131 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 132 4YY -0.00031 0.00017 0.00013 0.00068 0.00015 133 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 134 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 135 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 136 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 137 17 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 138 2S 0.00210 -0.00472 0.00371 0.00166 -0.00197 139 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 140 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 141 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 142 3S -0.00284 -0.00306 0.00512 0.00068 -0.00163 143 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 144 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 145 3PZ 0.00061 -0.00241 0.00065 -0.00208 -0.00070 146 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 147 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 148 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 149 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 150 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 151 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 152 18 H 1S -0.01009 -0.01175 0.01845 0.00000 -0.00998 153 2S -0.01136 -0.00629 0.01677 0.00000 -0.01245 154 19 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 155 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 156 20 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 157 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 158 21 H 1S 0.01188 -0.01320 -0.00197 0.00000 0.01732 159 2S 0.01581 -0.01024 -0.00598 0.00000 0.01984 160 22 O 1S 0.00099 -0.00619 0.00363 0.00596 0.00064 161 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 162 2PX 0.02081 -0.02163 0.00451 0.00416 0.00781 163 2PY 0.00948 -0.00439 -0.00733 -0.02791 -0.00848 164 2PZ 0.01054 0.00454 -0.01649 -0.01232 0.01795 165 3S -0.00485 0.02277 -0.01117 -0.01300 0.00159 166 3PX 0.01458 -0.01356 0.00075 -0.00047 0.00694 167 3PY 0.00613 -0.00340 -0.00409 -0.01782 -0.00506 168 3PZ 0.00906 0.00146 -0.01070 -0.00718 0.01304 169 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 170 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 171 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 172 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 173 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 174 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 175 23 O 1S 0.00099 -0.00619 0.00363 -0.00596 0.00064 176 2S -0.00186 0.01488 -0.00782 0.01406 -0.00192 177 2PX 0.02081 -0.02163 0.00451 -0.00417 0.00781 178 2PY -0.00949 0.00439 0.00733 -0.02791 0.00847 179 2PZ 0.01054 0.00454 -0.01649 0.01232 0.01795 180 3S -0.00485 0.02277 -0.01118 0.01301 0.00159 181 3PX 0.01458 -0.01357 0.00075 0.00047 0.00694 182 3PY -0.00613 0.00340 0.00409 -0.01783 0.00506 183 3PZ 0.00906 0.00146 -0.01070 0.00717 0.01304 184 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 185 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 186 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 187 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 188 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 189 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S -0.00033 2.05261 123 2S 0.00055 -0.06334 0.33257 124 2PX -0.00624 -0.01176 0.01998 0.35371 125 2PY 0.00076 -0.00634 0.01501 -0.03631 0.42804 126 2PZ -0.00037 0.01404 -0.02170 0.01905 0.02886 127 3S 0.00114 -0.17198 0.27273 0.08759 -0.01080 128 3PX -0.00306 -0.02120 0.04292 0.18177 -0.03494 129 3PY 0.00150 -0.00657 0.00325 -0.04956 0.11867 130 3PZ -0.00113 0.00675 -0.02185 0.07208 -0.00936 131 4XX 0.00104 -0.01239 -0.01159 -0.01053 -0.00768 132 4YY -0.00032 -0.01714 -0.00125 0.00616 0.01253 133 4ZZ -0.00065 -0.01510 -0.00556 0.00141 -0.01278 134 4XY 0.00033 0.00069 -0.00120 -0.00172 -0.00375 135 4XZ -0.00006 0.00382 -0.00899 0.00965 0.01029 136 4YZ 0.00012 -0.00389 0.00798 0.01323 -0.00743 137 17 C 1S 0.00033 0.01932 -0.04074 -0.01094 -0.08149 138 2S -0.00056 -0.04074 0.07597 0.02249 0.16744 139 2PX 0.00624 -0.01094 0.02249 0.16290 -0.01403 140 2PY 0.00076 0.08149 -0.16745 0.01403 -0.32253 141 2PZ 0.00037 -0.00945 0.01922 0.10689 -0.03104 142 3S -0.00114 0.00367 0.02478 0.04729 0.13773 143 3PX 0.00306 -0.00176 0.00269 0.10791 -0.01351 144 3PY 0.00150 0.00214 -0.01919 0.01647 -0.09538 145 3PZ 0.00113 -0.00504 0.01675 0.06605 -0.03742 146 4XX -0.00104 0.00306 -0.00698 0.00153 -0.01249 147 4YY 0.00032 -0.00652 0.01196 -0.00050 0.00768 148 4ZZ 0.00065 0.00376 -0.00871 -0.00354 -0.01074 149 4XY 0.00033 0.00011 -0.00072 -0.01305 0.00508 150 4XZ 0.00006 -0.00126 0.00299 -0.00134 0.00510 151 4YZ 0.00012 -0.00094 0.00176 -0.00411 -0.00039 152 18 H 1S 0.00000 -0.00640 0.01540 -0.02377 -0.00702 153 2S 0.00000 -0.00610 0.01493 -0.04142 0.00542 154 19 H 1S -0.00185 -0.06712 0.13219 0.07498 -0.16956 155 2S -0.00224 -0.01673 0.03913 0.03836 -0.14224 156 20 H 1S 0.00185 0.01685 -0.03779 -0.01256 -0.04264 157 2S 0.00225 0.02111 -0.04292 -0.02474 -0.07153 158 21 H 1S 0.00000 -0.00128 0.00251 -0.00526 -0.00494 159 2S 0.00000 0.00095 -0.00187 -0.03558 0.00678 160 22 O 1S -0.00161 0.00575 -0.00817 0.02660 0.00953 161 2S 0.00409 -0.01014 0.01260 -0.06256 -0.03255 162 2PX -0.01289 -0.05526 0.11975 -0.16220 -0.10595 163 2PY 0.00887 -0.02650 0.05514 -0.08200 -0.03447 164 2PZ -0.02082 0.03853 -0.07484 0.18835 0.07734 165 3S 0.00066 0.00858 -0.01457 -0.03692 0.02899 166 3PX -0.00860 -0.02442 0.05739 -0.09467 -0.05563 167 3PY 0.00511 -0.02158 0.04412 -0.05065 -0.03050 168 3PZ -0.01492 0.01944 -0.03656 0.09280 0.04358 169 4XX -0.00022 -0.00264 0.00397 0.00732 -0.00643 170 4YY 0.00036 -0.00114 0.00121 -0.00361 -0.00068 171 4ZZ 0.00039 -0.00133 0.00154 -0.00646 -0.00547 172 4XY -0.00046 -0.00424 0.00849 -0.00830 0.00376 173 4XZ 0.00001 0.00528 -0.00877 0.00426 0.00366 174 4YZ -0.00096 0.00346 -0.00613 0.01220 -0.00314 175 23 O 1S 0.00161 -0.00167 0.00506 -0.00606 0.00187 176 2S -0.00409 0.00707 -0.01595 0.01455 -0.01745 177 2PX 0.01288 0.00948 -0.02371 -0.05406 -0.04110 178 2PY 0.00886 -0.02371 0.05641 -0.02194 0.05732 179 2PZ 0.02082 0.00043 -0.00376 -0.05069 0.04293 180 3S -0.00066 -0.00448 -0.00280 0.04408 0.02610 181 3PX 0.00860 0.00713 -0.01771 -0.04782 -0.02586 182 3PY 0.00510 -0.01440 0.03755 -0.02403 0.04144 183 3PZ 0.01492 0.00259 -0.00728 -0.05535 0.03221 184 4XX 0.00022 0.00035 -0.00011 0.00296 -0.00359 185 4YY -0.00036 0.00145 -0.00240 0.00041 -0.00269 186 4ZZ -0.00039 0.00100 -0.00105 -0.00402 -0.00273 187 4XY -0.00046 0.00095 -0.00216 0.00302 -0.00611 188 4XZ -0.00001 0.00014 -0.00039 0.00122 -0.00119 189 4YZ -0.00096 -0.00075 0.00153 -0.00079 0.00423 126 127 128 129 130 126 2PZ 0.37250 127 3S -0.02659 0.29972 128 3PX 0.08695 0.06707 0.12473 129 3PY -0.01996 0.00400 -0.03310 0.05430 130 3PZ 0.15203 0.00051 0.06146 -0.02262 0.08174 131 4XX 0.01099 -0.00903 -0.00247 -0.00219 0.00351 132 4YY -0.00529 -0.00021 -0.00008 0.00157 -0.00049 133 4ZZ -0.00455 -0.00500 0.00044 -0.00161 -0.00234 134 4XY 0.01206 -0.00208 0.00129 -0.00261 0.00470 135 4XZ -0.00675 -0.00357 0.00042 0.00122 0.00012 136 4YZ -0.00864 0.01236 0.00582 -0.00152 -0.00033 137 17 C 1S -0.00946 0.00367 -0.00176 -0.00213 -0.00505 138 2S 0.01924 0.02478 0.00269 0.01918 0.01675 139 2PX 0.10689 0.04729 0.10791 -0.01647 0.06606 140 2PY 0.03100 -0.13774 0.01350 -0.09537 0.03740 141 2PZ 0.12973 0.06412 0.06752 -0.01935 0.08653 142 3S 0.06414 -0.03678 0.02455 -0.00690 0.03436 143 3PX 0.06753 0.02455 0.06258 -0.01792 0.05315 144 3PY 0.01934 0.00689 0.01792 -0.01861 0.01742 145 3PZ 0.08653 0.03436 0.05315 -0.01742 0.04910 146 4XX 0.00060 -0.00353 0.00135 -0.00402 0.00175 147 4YY 0.00132 0.01095 0.00199 0.00317 -0.00132 148 4ZZ -0.00492 -0.00908 -0.00425 -0.00188 -0.00197 149 4XY -0.00442 -0.00647 -0.00819 0.00235 -0.00436 150 4XZ -0.00098 0.00359 0.00003 0.00294 -0.00229 151 4YZ -0.01358 0.00473 -0.00509 0.00303 -0.00620 152 18 H 1S 0.01455 0.03113 -0.01289 -0.01181 0.00640 153 2S 0.01429 0.02963 -0.01984 -0.00734 0.00350 154 19 H 1S -0.18397 0.13427 0.02269 -0.03640 -0.06120 155 2S -0.16122 0.04263 -0.00484 -0.02193 -0.05495 156 20 H 1S -0.00218 -0.07012 -0.00642 -0.02494 -0.00021 157 2S 0.00607 -0.06765 -0.00799 -0.02647 -0.00149 158 21 H 1S 0.00591 -0.00401 -0.00738 0.00321 0.00178 159 2S -0.02528 -0.02481 -0.03243 0.01792 -0.02142 160 22 O 1S -0.02436 0.03492 -0.00475 0.01020 0.00952 161 2S 0.05494 -0.08913 0.01373 -0.02120 -0.02437 162 2PX 0.18093 0.03540 -0.03146 -0.01152 0.03241 163 2PY 0.07954 0.06760 0.02143 0.04807 0.00629 164 2PZ -0.08634 -0.08963 0.07251 0.03328 -0.03091 165 3S 0.05865 -0.13467 0.02485 -0.01206 -0.02985 166 3PX 0.08461 0.00259 -0.02166 0.00067 0.00691 167 3PY 0.06484 0.05257 0.01952 0.02862 0.00931 168 3PZ -0.06402 -0.05650 0.03125 0.02423 -0.02963 169 4XX 0.00497 0.00520 0.00493 -0.00303 0.00340 170 4YY 0.00434 0.00233 0.00108 0.00265 0.00113 171 4ZZ -0.00851 0.00369 -0.00568 -0.00102 -0.00309 172 4XY 0.00942 0.00425 -0.00179 0.00214 0.00152 173 4XZ -0.00103 -0.00578 0.00025 0.00086 0.00111 174 4YZ -0.00307 -0.00522 0.00470 -0.00169 0.00029 175 23 O 1S 0.00720 -0.02204 0.00010 -0.00839 -0.00190 176 2S -0.01528 0.04462 -0.00142 0.01356 0.00722 177 2PX -0.03138 -0.03899 -0.06130 -0.00425 -0.00347 178 2PY 0.01760 0.12849 0.02258 0.07207 -0.02405 179 2PZ -0.05474 -0.01853 -0.06052 0.04181 -0.03842 180 3S -0.04176 0.08732 0.00886 0.03795 -0.00346 181 3PX -0.03641 -0.03135 -0.05162 0.00043 -0.01115 182 3PY 0.00843 0.08186 0.00997 0.05020 -0.01958 183 3PZ -0.04924 -0.02232 -0.05506 0.03132 -0.03403 184 4XX 0.00422 0.00069 0.00177 -0.00133 0.00260 185 4YY 0.00110 -0.00732 -0.00045 -0.00374 0.00171 186 4ZZ -0.00165 -0.00196 -0.00144 -0.00125 -0.00161 187 4XY 0.00029 0.00006 0.00314 -0.00169 0.00009 188 4XZ -0.00038 -0.00026 0.00114 0.00043 -0.00069 189 4YZ -0.00014 -0.00025 -0.00006 -0.00031 0.00022 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00066 0.00122 133 4ZZ -0.00051 -0.00036 0.00177 134 4XY 0.00076 -0.00008 -0.00055 0.00157 135 4XZ -0.00029 0.00086 -0.00049 -0.00038 0.00159 136 4YZ -0.00050 0.00004 0.00000 -0.00056 0.00008 137 17 C 1S 0.00306 -0.00652 0.00376 -0.00011 -0.00126 138 2S -0.00698 0.01196 -0.00871 0.00072 0.00299 139 2PX 0.00153 -0.00050 -0.00354 0.01305 -0.00134 140 2PY 0.01249 -0.00768 0.01074 0.00508 -0.00510 141 2PZ 0.00060 0.00132 -0.00492 0.00442 -0.00098 142 3S -0.00353 0.01095 -0.00908 0.00648 0.00359 143 3PX 0.00135 0.00199 -0.00425 0.00819 0.00003 144 3PY 0.00402 -0.00317 0.00188 0.00235 -0.00294 145 3PZ 0.00175 -0.00132 -0.00196 0.00436 -0.00229 146 4XX 0.00068 -0.00030 0.00019 -0.00013 -0.00006 147 4YY -0.00030 -0.00012 -0.00031 0.00009 -0.00025 148 4ZZ 0.00019 -0.00030 0.00079 0.00000 -0.00011 149 4XY 0.00013 -0.00009 0.00000 0.00003 -0.00031 150 4XZ -0.00006 -0.00025 -0.00011 0.00031 0.00001 151 4YZ -0.00048 0.00008 0.00019 -0.00058 0.00019 152 18 H 1S 0.00094 0.00056 -0.00334 0.00174 0.00117 153 2S 0.00366 0.00073 -0.00572 0.00256 0.00167 154 19 H 1S -0.00934 -0.00167 0.00676 -0.00634 -0.00355 155 2S -0.00724 -0.00147 0.00844 -0.00604 -0.00266 156 20 H 1S 0.00263 0.00051 0.00228 0.00243 -0.00114 157 2S 0.00349 -0.00295 0.00487 0.00041 -0.00217 158 21 H 1S -0.00398 -0.00002 0.00291 -0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 -0.00259 -0.00116 160 22 O 1S -0.00322 0.00182 -0.00090 -0.00470 0.00505 161 2S 0.00839 -0.00409 0.00235 0.01079 -0.01161 162 2PX -0.00944 -0.00918 0.01398 0.00449 -0.02005 163 2PY 0.01046 -0.01653 0.00638 -0.01261 -0.01476 164 2PZ -0.02940 0.00565 0.02477 -0.01651 0.00339 165 3S 0.00468 -0.00024 0.00267 0.01469 -0.00972 166 3PX -0.00783 -0.00558 0.01124 -0.00028 -0.01187 167 3PY 0.00632 -0.01096 0.00436 -0.00711 -0.01042 168 3PZ -0.02040 0.00316 0.01746 -0.01091 0.00064 169 4XX -0.00032 -0.00004 0.00019 0.00022 -0.00006 170 4YY 0.00061 -0.00085 0.00032 -0.00094 -0.00074 171 4ZZ 0.00039 0.00003 -0.00048 0.00014 0.00023 172 4XY -0.00057 -0.00024 0.00030 0.00006 -0.00079 173 4XZ 0.00006 0.00022 -0.00002 -0.00024 0.00065 174 4YZ -0.00114 0.00030 0.00107 -0.00033 0.00029 175 23 O 1S 0.00001 -0.00112 -0.00027 0.00006 -0.00024 176 2S 0.00037 0.00166 0.00067 0.00010 0.00049 177 2PX -0.00316 0.00309 0.00288 -0.00582 0.00024 178 2PY 0.00010 -0.00537 0.00049 0.00300 -0.00140 179 2PZ -0.00257 -0.00238 0.00310 0.00420 -0.00091 180 3S -0.00165 0.00285 -0.00035 0.00067 0.00291 181 3PX -0.00260 0.00146 0.00278 -0.00413 0.00006 182 3PY 0.00019 -0.00403 0.00066 0.00134 -0.00124 183 3PZ -0.00153 -0.00135 0.00229 0.00166 -0.00036 184 4XX -0.00003 0.00007 -0.00004 0.00054 -0.00008 185 4YY 0.00023 0.00005 -0.00002 -0.00036 -0.00014 186 4ZZ 0.00020 -0.00008 0.00005 -0.00011 0.00004 187 4XY 0.00042 -0.00039 0.00016 0.00033 -0.00011 188 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 189 4YZ -0.00011 0.00036 -0.00031 -0.00040 0.00015 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00093 2.05261 138 2S -0.00176 -0.06334 0.33256 139 2PX 0.00411 -0.01176 0.01998 0.35371 140 2PY -0.00039 0.00634 -0.01501 0.03630 0.42805 141 2PZ 0.01358 0.01404 -0.02170 0.01906 -0.02885 142 3S -0.00473 -0.17198 0.27273 0.08760 0.01081 143 3PX 0.00509 -0.02120 0.04292 0.18178 0.03494 144 3PY 0.00302 0.00657 -0.00325 0.04956 0.11867 145 3PZ 0.00620 0.00675 -0.02185 0.07208 0.00935 146 4XX 0.00048 -0.01239 -0.01159 -0.01053 0.00768 147 4YY -0.00008 -0.01714 -0.00125 0.00616 -0.01253 148 4ZZ -0.00019 -0.01510 -0.00556 0.00141 0.01278 149 4XY -0.00058 -0.00069 0.00120 0.00172 -0.00375 150 4XZ -0.00019 0.00382 -0.00899 0.00965 -0.01029 151 4YZ 0.00061 0.00389 -0.00798 -0.01323 -0.00743 152 18 H 1S 0.00005 -0.00640 0.01540 -0.02377 0.00702 153 2S -0.00088 -0.00610 0.01493 -0.04142 -0.00542 154 19 H 1S 0.01345 0.01685 -0.03778 -0.01256 0.04264 155 2S 0.01024 0.02111 -0.04292 -0.02474 0.07154 156 20 H 1S -0.00701 -0.06712 0.13219 0.07497 0.16958 157 2S -0.00665 -0.01673 0.03913 0.03834 0.14225 158 21 H 1S -0.00136 -0.00128 0.00251 -0.00527 0.00494 159 2S -0.00382 0.00095 -0.00187 -0.03558 -0.00678 160 22 O 1S 0.00413 -0.00167 0.00506 -0.00606 -0.00188 161 2S -0.00922 0.00707 -0.01595 0.01455 0.01746 162 2PX -0.01220 0.00948 -0.02371 -0.05406 0.04110 163 2PY 0.00926 0.02371 -0.05641 0.02195 0.05732 164 2PZ 0.00084 0.00044 -0.00377 -0.05070 -0.04292 165 3S -0.01448 -0.00448 -0.00280 0.04409 -0.02609 166 3PX -0.00699 0.00713 -0.01771 -0.04782 0.02586 167 3PY 0.00564 0.01439 -0.03754 0.02403 0.04145 168 3PZ -0.00083 0.00260 -0.00728 -0.05535 -0.03220 169 4XX 0.00013 0.00035 -0.00011 0.00296 0.00359 170 4YY 0.00074 0.00145 -0.00240 0.00041 0.00269 171 4ZZ 0.00017 0.00100 -0.00105 -0.00402 0.00273 172 4XY -0.00053 -0.00095 0.00216 -0.00302 -0.00611 173 4XZ 0.00001 0.00014 -0.00039 0.00122 0.00119 174 4YZ 0.00010 0.00075 -0.00153 0.00079 0.00423 175 23 O 1S -0.00031 0.00575 -0.00817 0.02660 -0.00953 176 2S 0.00054 -0.01014 0.01260 -0.06256 0.03255 177 2PX 0.00542 -0.05526 0.11975 -0.16220 0.10593 178 2PY -0.00364 0.02649 -0.05513 0.08198 -0.03445 179 2PZ -0.00347 0.03854 -0.07485 0.18837 -0.07733 180 3S 0.00097 0.00859 -0.01458 -0.03693 -0.02899 181 3PX 0.00252 -0.02442 0.05739 -0.09467 0.05562 182 3PY -0.00270 0.02158 -0.04411 0.05064 -0.03048 183 3PZ -0.00313 0.01944 -0.03657 0.09281 -0.04358 184 4XX 0.00008 -0.00264 0.00397 0.00732 0.00643 185 4YY 0.00034 -0.00114 0.00121 -0.00361 0.00068 186 4ZZ -0.00041 -0.00133 0.00154 -0.00647 0.00547 187 4XY -0.00019 0.00424 -0.00849 0.00830 0.00376 188 4XZ 0.00008 0.00528 -0.00877 0.00426 -0.00366 189 4YZ 0.00004 -0.00346 0.00613 -0.01220 -0.00314 141 142 143 144 145 141 2PZ 0.37249 142 3S -0.02659 0.29973 143 3PX 0.08694 0.06708 0.12474 144 3PY 0.01996 -0.00400 0.03310 0.05431 145 3PZ 0.15202 0.00051 0.06146 0.02262 0.08173 146 4XX 0.01099 -0.00903 -0.00247 0.00219 0.00351 147 4YY -0.00529 -0.00021 -0.00008 -0.00157 -0.00049 148 4ZZ -0.00454 -0.00500 0.00044 0.00161 -0.00234 149 4XY -0.01206 0.00208 -0.00129 -0.00261 -0.00470 150 4XZ -0.00676 -0.00357 0.00042 -0.00122 0.00012 151 4YZ 0.00864 -0.01236 -0.00582 -0.00152 0.00033 152 18 H 1S 0.01456 0.03113 -0.01289 0.01181 0.00640 153 2S 0.01429 0.02963 -0.01985 0.00734 0.00350 154 19 H 1S -0.00218 -0.07011 -0.00642 0.02494 -0.00021 155 2S 0.00608 -0.06765 -0.00799 0.02647 -0.00149 156 20 H 1S -0.18396 0.13428 0.02269 0.03640 -0.06120 157 2S -0.16121 0.04263 -0.00485 0.02193 -0.05495 158 21 H 1S 0.00591 -0.00401 -0.00738 -0.00321 0.00178 159 2S -0.02528 -0.02481 -0.03243 -0.01793 -0.02142 160 22 O 1S 0.00720 -0.02204 0.00010 0.00839 -0.00190 161 2S -0.01528 0.04462 -0.00142 -0.01356 0.00722 162 2PX -0.03137 -0.03900 -0.06130 0.00425 -0.00347 163 2PY -0.01759 -0.12849 -0.02257 0.07207 0.02406 164 2PZ -0.05475 -0.01855 -0.06052 -0.04181 -0.03842 165 3S -0.04175 0.08733 0.00886 -0.03795 -0.00346 166 3PX -0.03641 -0.03135 -0.05161 -0.00043 -0.01115 167 3PY -0.00842 -0.08186 -0.00997 0.05021 0.01958 168 3PZ -0.04924 -0.02234 -0.05506 -0.03131 -0.03403 169 4XX 0.00422 0.00069 0.00177 0.00133 0.00260 170 4YY 0.00110 -0.00732 -0.00045 0.00374 0.00171 171 4ZZ -0.00165 -0.00196 -0.00144 0.00125 -0.00161 172 4XY -0.00029 -0.00006 -0.00314 -0.00169 -0.00009 173 4XZ -0.00038 -0.00026 0.00114 -0.00043 -0.00069 174 4YZ 0.00014 0.00025 0.00006 -0.00031 -0.00022 175 23 O 1S -0.02436 0.03492 -0.00475 -0.01020 0.00952 176 2S 0.05495 -0.08913 0.01373 0.02120 -0.02437 177 2PX 0.18094 0.03539 -0.03146 0.01151 0.03240 178 2PY -0.07953 -0.06758 -0.02145 0.04808 -0.00628 179 2PZ -0.08636 -0.08964 0.07251 -0.03327 -0.03092 180 3S 0.05864 -0.13468 0.02484 0.01206 -0.02986 181 3PX 0.08461 0.00258 -0.02166 -0.00067 0.00691 182 3PY -0.06483 -0.05256 -0.01953 0.02862 -0.00930 183 3PZ -0.06404 -0.05651 0.03126 -0.02423 -0.02964 184 4XX 0.00497 0.00520 0.00493 0.00303 0.00340 185 4YY 0.00434 0.00233 0.00108 -0.00265 0.00113 186 4ZZ -0.00851 0.00370 -0.00568 0.00102 -0.00309 187 4XY -0.00942 -0.00425 0.00179 0.00214 -0.00152 188 4XZ -0.00104 -0.00578 0.00025 -0.00086 0.00111 189 4YZ 0.00307 0.00522 -0.00470 -0.00169 -0.00029 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00066 0.00122 148 4ZZ -0.00051 -0.00036 0.00177 149 4XY -0.00076 0.00008 0.00055 0.00157 150 4XZ -0.00029 0.00086 -0.00049 0.00038 0.00159 151 4YZ 0.00050 -0.00004 0.00000 -0.00056 -0.00008 152 18 H 1S 0.00094 0.00056 -0.00334 -0.00174 0.00116 153 2S 0.00366 0.00073 -0.00572 -0.00256 0.00167 154 19 H 1S 0.00263 0.00051 0.00228 -0.00243 -0.00114 155 2S 0.00349 -0.00296 0.00487 -0.00041 -0.00217 156 20 H 1S -0.00934 -0.00167 0.00676 0.00634 -0.00355 157 2S -0.00724 -0.00147 0.00844 0.00604 -0.00266 158 21 H 1S -0.00398 -0.00002 0.00291 0.00086 -0.00022 159 2S -0.00782 0.00013 0.00705 0.00259 -0.00116 160 22 O 1S 0.00001 -0.00112 -0.00027 -0.00006 -0.00024 161 2S 0.00037 0.00166 0.00067 -0.00010 0.00049 162 2PX -0.00316 0.00309 0.00288 0.00582 0.00024 163 2PY -0.00010 0.00537 -0.00049 0.00300 0.00140 164 2PZ -0.00257 -0.00238 0.00310 -0.00420 -0.00091 165 3S -0.00164 0.00285 -0.00035 -0.00067 0.00291 166 3PX -0.00260 0.00146 0.00278 0.00413 0.00006 167 3PY -0.00019 0.00403 -0.00066 0.00134 0.00124 168 3PZ -0.00153 -0.00135 0.00229 -0.00166 -0.00036 169 4XX -0.00003 0.00007 -0.00004 -0.00054 -0.00008 170 4YY 0.00023 0.00005 -0.00002 0.00036 -0.00014 171 4ZZ 0.00020 -0.00008 0.00005 0.00011 0.00004 172 4XY -0.00042 0.00039 -0.00016 0.00033 0.00011 173 4XZ 0.00002 -0.00029 0.00022 0.00000 -0.00009 174 4YZ 0.00011 -0.00036 0.00031 -0.00040 -0.00015 175 23 O 1S -0.00322 0.00182 -0.00090 0.00470 0.00505 176 2S 0.00839 -0.00409 0.00235 -0.01079 -0.01161 177 2PX -0.00944 -0.00918 0.01398 -0.00448 -0.02005 178 2PY -0.01046 0.01653 -0.00638 -0.01261 0.01476 179 2PZ -0.02940 0.00565 0.02477 0.01651 0.00340 180 3S 0.00468 -0.00025 0.00267 -0.01469 -0.00972 181 3PX -0.00783 -0.00558 0.01124 0.00028 -0.01187 182 3PY -0.00632 0.01096 -0.00436 -0.00711 0.01042 183 3PZ -0.02040 0.00316 0.01746 0.01091 0.00065 184 4XX -0.00032 -0.00004 0.00019 -0.00022 -0.00006 185 4YY 0.00061 -0.00085 0.00032 0.00094 -0.00074 186 4ZZ 0.00039 0.00003 -0.00048 -0.00014 0.00023 187 4XY 0.00057 0.00024 -0.00030 0.00006 0.00079 188 4XZ 0.00006 0.00022 -0.00002 0.00024 0.00065 189 4YZ 0.00114 -0.00030 -0.00107 -0.00033 -0.00029 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S -0.00005 0.22384 153 2S 0.00088 0.16995 0.15547 154 19 H 1S 0.00701 -0.00859 -0.01971 0.21512 155 2S 0.00665 -0.02133 -0.03375 0.15897 0.14252 156 20 H 1S -0.01346 -0.00859 -0.01971 -0.00991 -0.00501 157 2S -0.01024 -0.02133 -0.03375 -0.00501 -0.00014 158 21 H 1S 0.00136 -0.04284 -0.07925 0.00315 0.01186 159 2S 0.00381 -0.08779 -0.11042 0.00885 0.02651 160 22 O 1S 0.00031 0.01123 0.00725 0.01282 0.01379 161 2S -0.00054 -0.02518 -0.01491 -0.02690 -0.02820 162 2PX -0.00542 -0.00184 -0.02327 -0.01029 -0.00389 163 2PY -0.00363 -0.01429 -0.03433 0.02050 0.02782 164 2PZ 0.00347 -0.06396 -0.11725 0.05198 0.09370 165 3S -0.00097 -0.05214 -0.03216 -0.06288 -0.05496 166 3PX -0.00252 -0.01062 -0.03138 0.00199 0.01334 167 3PY -0.00270 -0.00657 -0.02008 0.01344 0.01586 168 3PZ 0.00313 -0.05253 -0.08474 0.04014 0.06766 169 4XX -0.00008 0.00088 -0.00049 0.00263 0.00065 170 4YY -0.00034 0.00015 -0.00212 0.00078 0.00208 171 4ZZ 0.00041 0.00490 0.00625 0.00410 0.00237 172 4XY -0.00019 -0.00129 -0.00065 -0.00297 -0.00282 173 4XZ -0.00008 -0.00491 -0.00411 -0.00342 -0.00108 174 4YZ 0.00004 0.00201 -0.00132 0.00327 0.00477 175 23 O 1S -0.00413 0.01123 0.00725 -0.00279 -0.00197 176 2S 0.00922 -0.02518 -0.01491 0.00880 0.00720 177 2PX 0.01220 -0.00184 -0.02327 0.02792 0.05717 178 2PY 0.00927 0.01430 0.03434 -0.02038 -0.04583 179 2PZ -0.00084 -0.06396 -0.11725 -0.00863 0.00700 180 3S 0.01448 -0.05214 -0.03216 0.01003 -0.00120 181 3PX 0.00699 -0.01062 -0.03138 0.02086 0.04128 182 3PY 0.00564 0.00658 0.02009 -0.01409 -0.02974 183 3PZ 0.00083 -0.05253 -0.08473 -0.00677 0.00661 184 4XX -0.00013 0.00088 -0.00049 -0.00019 0.00011 185 4YY -0.00074 0.00015 -0.00212 0.00068 0.00223 186 4ZZ -0.00017 0.00490 0.00625 -0.00004 -0.00076 187 4XY -0.00053 0.00129 0.00065 0.00091 -0.00028 188 4XZ -0.00001 -0.00491 -0.00411 0.00087 0.00097 189 4YZ 0.00010 -0.00201 0.00132 -0.00058 -0.00074 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15897 0.14253 158 21 H 1S 0.00315 0.01186 0.22403 159 2S 0.00885 0.02652 0.19017 0.21157 160 22 O 1S -0.00279 -0.00197 0.00801 0.00100 2.07561 161 2S 0.00880 0.00720 -0.02061 -0.00591 -0.17780 162 2PX 0.02792 0.05717 0.06403 0.12383 0.00636 163 2PY 0.02038 0.04583 -0.01288 -0.03428 0.03934 164 2PZ -0.00863 0.00701 0.05216 0.13126 -0.01473 165 3S 0.01003 -0.00120 -0.03252 0.00354 -0.24635 166 3PX 0.02086 0.04128 0.05656 0.09829 0.00455 167 3PY 0.01409 0.02974 -0.00786 -0.02123 0.02576 168 3PZ -0.00676 0.00661 0.04855 0.10795 -0.01067 169 4XX -0.00019 0.00011 0.00535 0.00406 -0.01619 170 4YY 0.00068 0.00223 -0.00056 -0.00325 -0.01262 171 4ZZ -0.00004 -0.00076 -0.00300 -0.00390 -0.01277 172 4XY -0.00091 0.00028 -0.00115 0.00318 0.00166 173 4XZ 0.00087 0.00097 0.00171 0.00188 0.00340 174 4YZ 0.00058 0.00074 -0.00049 0.00198 -0.00109 175 23 O 1S 0.01282 0.01379 0.00801 0.00100 0.00077 176 2S -0.02690 -0.02820 -0.02061 -0.00590 -0.00160 177 2PX -0.01029 -0.00388 0.06403 0.12383 0.00910 178 2PY -0.02051 -0.02783 0.01287 0.03427 -0.01112 179 2PZ 0.05198 0.09371 0.05216 0.13126 -0.00309 180 3S -0.06287 -0.05495 -0.03251 0.00355 -0.01102 181 3PX 0.00200 0.01335 0.05656 0.09829 0.01177 182 3PY -0.01345 -0.01587 0.00786 0.02122 -0.00498 183 3PZ 0.04014 0.06766 0.04855 0.10795 -0.00396 184 4XX 0.00263 0.00065 0.00535 0.00405 0.00000 185 4YY 0.00078 0.00208 -0.00056 -0.00325 0.00031 186 4ZZ 0.00410 0.00237 -0.00300 -0.00390 -0.00004 187 4XY 0.00297 0.00282 0.00115 -0.00318 -0.00099 188 4XZ -0.00342 -0.00108 0.00171 0.00188 -0.00039 189 4YZ -0.00327 -0.00477 0.00049 -0.00198 0.00056 161 162 163 164 165 161 2S 0.50274 162 2PX -0.01603 0.61891 163 2PY -0.07420 0.05184 0.66750 164 2PZ 0.02195 0.12922 -0.00022 0.74390 165 3S 0.59440 -0.01669 -0.21224 0.11211 0.76069 166 3PX -0.01074 0.37209 0.06148 0.14986 -0.01069 167 3PY -0.04951 0.05984 0.42595 -0.00052 -0.13519 168 3PZ 0.01634 0.13509 -0.00841 0.49386 0.07653 169 4XX -0.00080 0.00624 -0.00495 0.00255 -0.00067 170 4YY -0.00841 0.00035 0.04102 0.00096 -0.01783 171 4ZZ -0.00781 -0.00492 -0.00627 -0.01860 -0.01080 172 4XY -0.00377 0.02715 0.00461 0.00501 -0.00352 173 4XZ -0.00727 -0.00843 -0.00122 0.00375 -0.00701 174 4YZ 0.00217 0.00342 -0.00832 0.02954 0.00677 175 23 O 1S -0.00160 0.00910 0.01112 -0.00309 -0.01102 176 2S 0.00452 -0.01812 -0.02882 0.00329 0.02308 177 2PX -0.01812 0.00972 -0.00655 0.01635 -0.07519 178 2PY 0.02882 0.00655 0.13503 0.00429 0.06164 179 2PZ 0.00329 0.01635 -0.00427 -0.01312 0.01887 180 3S 0.02308 -0.07519 -0.06163 0.01887 0.06982 181 3PX -0.02562 0.02099 -0.00494 0.01556 -0.06314 182 3PY 0.01321 0.01229 0.10394 0.00627 0.03227 183 3PZ 0.00692 0.01000 -0.00410 -0.01051 0.01405 184 4XX 0.00009 0.00255 -0.00359 -0.00261 0.00030 185 4YY -0.00108 -0.00115 0.00255 -0.00063 -0.00505 186 4ZZ 0.00051 0.00203 -0.00079 -0.00135 0.00033 187 4XY 0.00234 -0.00158 0.00245 -0.00155 0.00364 188 4XZ 0.00093 0.00036 0.00260 0.00268 0.00163 189 4YZ -0.00137 -0.00055 -0.00314 0.00084 -0.00165 166 167 168 169 170 166 3PX 0.23555 167 3PY 0.05352 0.27450 168 3PZ 0.12926 -0.00434 0.33563 169 4XX 0.00334 -0.00251 0.00185 0.00074 170 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 171 4ZZ -0.00471 -0.00415 -0.01187 0.00002 -0.00029 172 4XY 0.01606 0.00408 0.00536 0.00009 0.00013 173 4XZ -0.00438 -0.00132 0.00179 -0.00011 0.00005 174 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 175 23 O 1S 0.01177 0.00498 -0.00396 0.00000 0.00031 176 2S -0.02562 -0.01321 0.00692 0.00009 -0.00108 177 2PX 0.02099 -0.01229 0.00999 0.00255 -0.00115 178 2PY 0.00494 0.10394 0.00411 0.00359 -0.00255 179 2PZ 0.01556 -0.00626 -0.01050 -0.00261 -0.00063 180 3S -0.06313 -0.03227 0.01405 0.00030 -0.00505 181 3PX 0.02450 -0.00922 0.01260 0.00108 -0.00019 182 3PY 0.00922 0.07743 0.00649 0.00177 -0.00042 183 3PZ 0.01260 -0.00648 -0.00573 -0.00182 -0.00089 184 4XX 0.00108 -0.00177 -0.00182 0.00036 -0.00033 185 4YY -0.00019 0.00042 -0.00090 -0.00033 0.00088 186 4ZZ 0.00127 -0.00037 -0.00048 0.00001 -0.00023 187 4XY -0.00128 0.00200 -0.00105 0.00004 0.00016 188 4XZ 0.00074 0.00161 0.00200 -0.00003 0.00012 189 4YZ -0.00027 -0.00232 0.00130 -0.00004 -0.00005 171 172 173 174 175 171 4ZZ 0.00115 172 4XY -0.00025 0.00154 173 4XZ -0.00011 -0.00035 0.00055 174 4YZ -0.00061 -0.00006 0.00011 0.00156 175 23 O 1S -0.00004 0.00099 -0.00039 -0.00056 2.07561 176 2S 0.00051 -0.00234 0.00093 0.00137 -0.17780 177 2PX 0.00203 0.00158 0.00036 0.00055 0.00636 178 2PY 0.00079 0.00245 -0.00261 -0.00314 -0.03934 179 2PZ -0.00135 0.00155 0.00268 -0.00084 -0.01474 180 3S 0.00033 -0.00364 0.00163 0.00165 -0.24635 181 3PX 0.00127 0.00128 0.00074 0.00027 0.00455 182 3PY 0.00037 0.00200 -0.00161 -0.00232 -0.02576 183 3PZ -0.00048 0.00105 0.00200 -0.00130 -0.01067 184 4XX 0.00001 -0.00004 -0.00003 0.00004 -0.01619 185 4YY -0.00023 -0.00016 0.00012 0.00005 -0.01262 186 4ZZ 0.00030 0.00004 -0.00017 -0.00001 -0.01277 187 4XY -0.00004 -0.00043 -0.00001 0.00006 -0.00166 188 4XZ -0.00017 0.00001 0.00010 -0.00001 0.00340 189 4YZ 0.00001 0.00006 0.00001 -0.00017 0.00109 176 177 178 179 180 176 2S 0.50274 177 2PX -0.01602 0.61891 178 2PY 0.07420 -0.05185 0.66750 179 2PZ 0.02196 0.12921 0.00021 0.74389 180 3S 0.59440 -0.01668 0.21222 0.11214 0.76069 181 3PX -0.01074 0.37209 -0.06150 0.14986 -0.01068 182 3PY 0.04951 -0.05986 0.42595 0.00051 0.13517 183 3PZ 0.01634 0.13508 0.00840 0.49385 0.07655 184 4XX -0.00080 0.00624 0.00495 0.00255 -0.00067 185 4YY -0.00841 0.00035 -0.04101 0.00096 -0.01783 186 4ZZ -0.00781 -0.00492 0.00627 -0.01861 -0.01080 187 4XY 0.00377 -0.02715 0.00461 -0.00501 0.00352 188 4XZ -0.00727 -0.00843 0.00122 0.00375 -0.00700 189 4YZ -0.00217 -0.00342 -0.00832 -0.02954 -0.00677 181 182 183 184 185 181 3PX 0.23555 182 3PY -0.05354 0.27450 183 3PZ 0.12926 0.00433 0.33563 184 4XX 0.00334 0.00251 0.00185 0.00074 185 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 186 4ZZ -0.00471 0.00415 -0.01188 0.00002 -0.00029 187 4XY -0.01606 0.00408 -0.00536 -0.00009 -0.00013 188 4XZ -0.00438 0.00133 0.00179 -0.00011 0.00005 189 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00025 0.00154 188 4XZ -0.00011 0.00035 0.00055 189 4YZ 0.00061 -0.00006 -0.00011 0.00156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 17 2S -0.00046 0.00935 0.00000 0.03966 0.00000 18 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 19 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 21 3S -0.00031 0.01099 0.00000 0.03106 0.00000 22 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 23 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 25 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 26 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 27 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 28 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 47 2S -0.00055 0.01175 0.00109 0.00958 0.03309 48 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 49 2PY -0.00069 0.00979 -0.00035 -0.00036 0.02653 50 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 51 3S -0.00073 0.01369 0.00012 0.00626 0.03439 52 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 53 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 54 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 55 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 56 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 57 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 58 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 59 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 60 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01527 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00013 0.00000 0.00052 0.00003 67 8 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 68 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 72 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 73 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 74 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 75 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 76 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 77 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 90 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 93 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 94 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 95 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 96 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 97 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00014 0.00018 0.00002 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 124 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 127 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 128 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 129 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 130 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 142 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 143 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 144 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 145 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00002 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 166 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 167 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 168 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 182 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14682 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05818 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 17 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 18 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 19 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 20 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 21 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 22 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 23 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 24 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 25 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 26 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 27 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 28 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00494 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 47 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 48 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 49 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 50 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 51 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 52 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 53 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 54 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 55 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 56 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 57 4ZZ 0.00253 0.00049 0.00106 -0.00076 -0.00002 58 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 59 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 60 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00864 0.00743 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 65 7 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 66 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 67 8 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 68 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 69 9 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 70 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 71 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 72 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 73 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 74 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 75 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 76 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 77 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 78 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 79 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 80 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 82 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 84 10 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 85 2S 0.00032 0.00000 0.00031 0.00023 0.00000 86 11 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 87 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 88 12 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 89 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 90 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 91 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 92 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 93 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 94 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 95 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 96 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 97 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 98 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 99 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 100 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 101 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 102 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 103 13 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 104 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 105 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 106 2S 0.00085 0.00129 0.00040 0.00019 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 123 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 124 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 125 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 126 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 127 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 128 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 129 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 130 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 131 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 132 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 133 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 139 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 140 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 141 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 142 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 143 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 144 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 145 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 146 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 149 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 151 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 155 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00014 0.00029 0.00024 0.00042 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 162 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 163 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 164 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 165 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 166 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 167 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 168 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 169 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 170 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 171 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00001 0.00000 0.00001 0.00000 177 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 179 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 180 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 181 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 182 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 183 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 184 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 17 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 19 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 21 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 23 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 47 2S -0.00045 0.00170 0.00010 0.00017 0.00145 48 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 49 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 50 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 51 3S -0.00065 0.00204 0.00005 0.00000 0.00074 52 3PX -0.00014 0.00052 0.00034 0.00069 0.00003 53 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 54 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 55 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 56 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 57 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 58 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 59 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 60 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 61 5 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 62 2S -0.00130 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 68 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 75 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 76 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 77 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00001 0.00000 90 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 93 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 94 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 95 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 96 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 127 3S -0.00002 0.00006 0.00000 0.00002 0.00000 128 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 129 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 130 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05282 17 2S -0.01370 0.32755 18 2PX 0.00000 0.00000 0.35515 19 2PY 0.00000 0.00000 0.00000 0.41443 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40212 21 3S -0.02917 0.19680 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 25 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 27 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 32 2S -0.00055 0.01175 0.00109 0.00958 0.03309 33 2PX -0.00010 0.00158 0.01558 0.00035 0.00939 34 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02653 35 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 36 3S -0.00073 0.01369 0.00012 0.00626 0.03439 37 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 38 3PY -0.00067 0.00769 -0.00075 -0.00083 0.01065 39 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 40 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 41 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 42 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 43 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 44 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 45 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 48 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 49 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 50 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 51 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 52 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 53 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 54 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 57 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02420 0.05812 64 2S -0.00121 0.01248 0.01123 0.01527 0.03819 65 7 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 66 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00013 0.00000 0.00052 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 71 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 74 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 75 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 76 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 77 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00291 78 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00014 0.00018 0.00002 0.00021 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 92 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 94 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 95 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 96 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 127 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 128 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 129 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 130 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 142 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 143 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 144 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 145 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00002 0.00001 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 181 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 182 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 183 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.23665 22 3PX 0.00000 0.14683 23 3PY 0.00000 0.00000 0.05806 24 3PZ 0.00000 0.00000 0.00000 0.05818 25 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 26 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 32 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 33 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 34 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 35 2PZ 0.01332 0.00536 0.01498 0.00074 -0.00062 36 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 37 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 38 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 39 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 40 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 41 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 42 4ZZ 0.00253 0.00048 0.00106 -0.00076 -0.00002 43 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 44 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 45 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 46 4 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 47 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 48 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 49 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 50 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 51 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 52 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 53 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 54 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 55 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 56 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 57 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 58 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 59 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 60 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02404 -0.00036 64 2S 0.03625 0.00864 0.00742 0.01857 0.00032 65 7 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 66 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 67 8 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 68 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 69 9 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 70 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 71 2PX 0.00037 0.00032 -0.00004 0.00003 0.00000 72 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 73 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 74 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 75 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 76 3PY 0.00007 0.00009 0.00106 0.00000 0.00000 77 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 78 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 79 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 80 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 81 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 83 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 84 10 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 85 2S 0.00085 0.00129 0.00040 0.00019 0.00000 86 11 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 87 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 88 12 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 89 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 90 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 91 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 92 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 93 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 94 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 95 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 96 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 97 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 98 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 99 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 101 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 103 13 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 104 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 106 2S 0.00032 0.00000 0.00031 0.00023 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 113 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 114 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 115 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 124 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 125 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 126 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 127 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 128 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 129 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 130 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 131 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 132 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 136 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 138 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 139 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 140 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 141 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 142 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 143 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 144 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 145 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 146 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 147 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 148 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 151 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 152 18 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 153 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00014 0.00029 0.00024 0.00042 0.00000 156 20 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 157 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00001 0.00011 0.00000 0.00004 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00001 0.00000 162 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 163 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 164 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 165 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 166 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 167 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 168 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 169 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 177 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 178 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 179 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 180 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 181 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 182 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 183 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 184 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 185 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 186 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00115 27 4ZZ -0.00018 0.00110 28 4XY 0.00000 0.00000 0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 32 2S -0.00045 0.00170 0.00010 0.00017 0.00145 33 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 34 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 35 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 36 3S -0.00065 0.00204 0.00005 0.00000 0.00074 37 3PX -0.00014 0.00051 0.00034 0.00069 0.00003 38 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 39 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 40 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 41 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 42 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 45 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 49 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 51 3S 0.00012 0.00003 0.00000 0.00000 0.00022 52 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 53 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 54 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 66 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00001 0.00000 71 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 74 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 75 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 76 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 77 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 94 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 95 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 96 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 142 3S -0.00002 0.00006 0.00000 0.00002 0.00000 143 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05494 32 2S -0.01338 0.32600 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 52 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 53 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 66 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 70 2S -0.00020 0.00515 0.00949 0.00422 0.01170 71 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 72 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 73 2PZ -0.00062 0.01221 0.01972 0.00705 0.00977 74 3S 0.00028 0.00640 0.00840 0.01039 0.01788 75 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 76 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 77 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 78 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 79 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 80 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 81 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 82 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 83 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 84 10 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 85 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 86 11 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 87 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 90 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 91 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 92 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 93 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 94 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 95 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 96 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00006 0.00021 0.00010 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00000 0.00015 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 128 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 129 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 130 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 139 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 140 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 141 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 142 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 143 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 144 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 145 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 146 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 147 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 149 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 150 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 151 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00004 0.00005 156 20 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 157 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 181 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 182 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 183 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29354 37 3PX 0.00000 0.13459 38 3PY 0.00000 0.00000 0.05435 39 3PZ 0.00000 0.00000 0.00000 0.08687 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 47 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 48 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 49 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 51 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 52 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 53 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 66 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 67 8 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 68 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 69 9 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 70 2S 0.00399 0.00415 0.00297 0.00604 0.00042 71 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 72 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 73 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 74 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 75 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 76 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 77 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 78 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 79 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 80 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 81 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 82 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 83 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 84 10 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 85 2S -0.01128 0.00426 -0.00019 -0.01435 -0.00034 86 11 H 1S -0.00075 -0.00496 0.00025 -0.00047 0.00013 87 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 88 12 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 89 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 90 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 91 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 92 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 93 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 94 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 95 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 96 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 97 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 98 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 99 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 101 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 102 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 103 13 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 104 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 105 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 106 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 124 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 125 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 126 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 127 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 128 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 129 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 130 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 131 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 135 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 136 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 137 17 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 138 2S -0.00009 0.00035 0.00032 0.00091 0.00002 139 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 140 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 141 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 142 3S 0.00281 0.00467 0.00185 0.00257 0.00019 143 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 144 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 145 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 146 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 147 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 148 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 149 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 150 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 151 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 155 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 156 20 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 157 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 162 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 163 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 166 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 167 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 168 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 176 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 177 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 178 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 179 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 180 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 181 3PX -0.00356 -0.00698 -0.00044 -0.00072 0.00005 182 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 183 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 184 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 186 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 66 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 70 2S -0.00028 0.00022 0.00037 0.00108 0.00043 71 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 72 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 73 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 74 3S -0.00156 0.00064 0.00018 0.00073 0.00027 75 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 76 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 77 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 78 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 79 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 80 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 85 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 86 11 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 87 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 94 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 95 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 96 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 0.00000 0.00000 0.00001 0.00001 128 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 129 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 130 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 142 3S -0.00014 0.00001 0.00002 0.00013 0.00000 143 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 144 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 145 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00001 0.00011 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05493 47 2S -0.01338 0.32600 48 2PX 0.00000 0.00000 0.34895 49 2PY 0.00000 0.00000 0.00000 0.41139 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 51 3S -0.03626 0.23449 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 55 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 56 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 57 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00002 0.00000 0.00006 0.00000 67 8 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 68 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 71 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 72 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 73 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 74 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 75 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 76 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 77 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00000 0.00015 0.00016 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00021 0.00010 0.00001 88 12 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 89 2S -0.00020 0.00515 0.00949 0.00422 0.01170 90 2PX -0.00064 0.01324 0.00745 0.00782 0.02214 91 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 92 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 93 3S 0.00028 0.00640 0.00841 0.01039 0.01788 94 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 95 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 96 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 97 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 98 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 99 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 100 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 101 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 102 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 103 13 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 104 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 105 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 106 2S 0.00018 -0.00270 0.00023 -0.00011 -0.00842 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 124 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 125 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 126 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 127 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 128 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 129 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 130 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 131 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 134 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 135 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 136 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 143 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 144 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 145 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 155 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00005 0.00004 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 166 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 167 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 168 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29354 52 3PX 0.00000 0.13458 53 3PY 0.00000 0.00000 0.05435 54 3PZ 0.00000 0.00000 0.00000 0.08688 55 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 56 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 66 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 67 8 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 68 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 69 9 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 70 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 71 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 72 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 73 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 74 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 75 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 76 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 77 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 78 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 79 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 80 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 82 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 84 10 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 85 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 86 11 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 87 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 88 12 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 89 2S 0.00399 0.00415 0.00297 0.00604 0.00042 90 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 91 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 92 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 93 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 94 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 95 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 96 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 97 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 98 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 99 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 100 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 101 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 102 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 103 13 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 104 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 105 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 106 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 123 2S -0.00009 0.00035 0.00032 0.00091 0.00002 124 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 125 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 126 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 127 3S 0.00281 0.00466 0.00185 0.00257 0.00019 128 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 129 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 130 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 131 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 132 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 133 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 134 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 135 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 136 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 139 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 140 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 141 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 142 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 143 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 144 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 145 3PZ -0.00047 -0.00121 0.00043 -0.00008 0.00003 146 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 147 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 148 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 149 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 150 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 151 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 154 19 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 155 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 156 20 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 157 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 162 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 163 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 164 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 165 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 166 3PX -0.00356 -0.00697 -0.00044 -0.00073 0.00005 167 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 168 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 169 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 171 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 173 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 177 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 181 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 182 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 183 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00028 0.00134 58 4XY 0.00000 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00090 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 68 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 75 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 76 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 77 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 88 12 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 89 2S -0.00028 0.00022 0.00037 0.00108 0.00043 90 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 91 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 92 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 93 3S -0.00156 0.00064 0.00018 0.00073 0.00027 94 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 95 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 96 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 97 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 98 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 99 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 102 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 104 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 105 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 106 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00003 0.00000 124 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 127 3S -0.00014 0.00001 0.00002 0.00013 0.00000 128 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 129 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 130 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00000 0.00000 0.00001 0.00001 143 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 144 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 145 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S -0.00001 0.00011 0.00000 0.00006 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.21689 66 2S 0.00000 -0.00014 -0.00108 -0.00576 0.11507 67 8 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 68 2S -0.00108 -0.00576 0.00000 -0.00014 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00008 -0.00012 71 2PX 0.00000 0.00000 0.00000 0.00013 -0.00015 72 2PY 0.00000 0.00000 0.00000 0.00001 -0.00028 73 2PZ 0.00000 0.00000 0.00000 0.00027 -0.00011 74 3S 0.00000 0.00001 0.00008 0.00142 -0.00433 75 3PX 0.00000 -0.00003 0.00010 0.00127 -0.00193 76 3PY 0.00000 -0.00001 0.00002 0.00016 -0.00115 77 3PZ 0.00000 -0.00009 0.00012 0.00197 -0.00145 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00002 0.00000 -0.00018 -0.00039 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00006 -0.00016 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00008 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 93 3S 0.00008 0.00142 0.00000 0.00001 0.00008 94 3PX 0.00010 0.00127 0.00000 -0.00003 0.00000 95 3PY 0.00002 0.00016 0.00000 -0.00001 0.00023 96 3PZ 0.00012 0.00196 0.00000 -0.00009 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 113 3PX 0.00001 0.00008 0.00001 0.00008 0.00000 114 3PY 0.00000 0.00005 0.00000 0.00005 0.00000 115 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 127 3S -0.00001 -0.00029 0.00000 0.00012 0.00001 128 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 129 3PY 0.00001 0.00014 0.00000 0.00017 0.00003 130 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 142 3S 0.00000 0.00012 -0.00001 -0.00029 -0.00045 143 3PX 0.00000 -0.00010 0.00003 0.00045 -0.00066 144 3PY 0.00000 0.00017 0.00001 0.00014 0.00017 145 3PZ 0.00001 0.00006 -0.00004 -0.00034 -0.00012 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00008 0.00001 0.00008 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00010 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 -0.00010 -0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 3S 0.00000 0.00019 0.00000 -0.00001 0.00000 166 3PX -0.00001 0.00014 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00002 0.00013 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 181 3PX 0.00000 0.00000 -0.00001 0.00014 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 -0.00002 0.00013 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.16312 67 8 H 1S 0.00000 0.21689 68 2S 0.00000 0.11507 0.16312 69 9 C 1S 0.00017 0.00000 0.00000 2.05093 70 2S -0.00247 0.00000 0.00006 -0.01173 0.30675 71 2PX -0.00265 0.00000 0.00002 0.00000 0.00000 72 2PY -0.00439 0.00000 0.00028 0.00000 0.00000 73 2PZ -0.00188 0.00000 0.00002 0.00000 0.00000 74 3S -0.01674 0.00008 0.00133 -0.03468 0.23023 75 3PX -0.00635 0.00000 0.00008 0.00000 0.00000 76 3PY -0.00515 0.00023 0.00299 0.00000 0.00000 77 3PZ -0.00463 0.00000 0.00013 0.00000 0.00000 78 4XX -0.00017 0.00000 0.00000 -0.00136 -0.00117 79 4YY 0.00064 0.00000 0.00000 -0.00123 -0.00373 80 4ZZ -0.00018 0.00000 0.00000 -0.00136 -0.00110 81 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00029 0.00000 0.00000 -0.00165 0.02726 85 2S -0.00053 0.00000 -0.00016 -0.00051 0.00973 86 11 H 1S -0.00011 0.00000 0.00000 -0.00167 0.02754 87 2S -0.00027 0.00000 -0.00010 -0.00062 0.01033 88 12 C 1S 0.00000 0.00000 0.00017 0.00000 -0.00013 89 2S 0.00006 -0.00012 -0.00246 -0.00013 0.00357 90 2PX 0.00002 -0.00015 -0.00265 0.00000 0.00000 91 2PY 0.00028 -0.00028 -0.00439 -0.00105 0.02296 92 2PZ 0.00002 -0.00011 -0.00188 0.00000 0.00000 93 3S 0.00133 -0.00433 -0.01673 0.00033 0.00284 94 3PX 0.00008 -0.00193 -0.00635 0.00000 0.00000 95 3PY 0.00299 -0.00115 -0.00515 -0.00140 0.02012 96 3PZ 0.00013 -0.00145 -0.00463 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00017 0.00000 -0.00023 98 4YY 0.00000 0.00004 0.00064 -0.00011 0.00253 99 4ZZ 0.00000 -0.00001 -0.00018 0.00000 -0.00022 100 4XY 0.00000 0.00002 0.00005 0.00000 0.00000 101 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 102 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00013 104 2S -0.00010 -0.00016 -0.00027 0.00014 -0.00231 105 14 H 1S 0.00000 -0.00001 -0.00029 0.00000 -0.00011 106 2S -0.00016 -0.00039 -0.00053 0.00010 -0.00181 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 113 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 114 3PY -0.00003 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00000 -0.00001 -0.00057 0.00000 0.00000 125 2PY 0.00004 -0.00001 -0.00047 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00021 0.00000 0.00000 127 3S 0.00040 -0.00045 -0.00291 0.00000 -0.00006 128 3PX 0.00007 -0.00066 -0.00300 0.00001 -0.00045 129 3PY 0.00037 0.00017 0.00034 0.00000 0.00004 130 3PZ 0.00002 -0.00012 -0.00089 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00014 0.00000 0.00001 0.00000 0.00000 139 2PX -0.00057 0.00000 0.00000 0.00000 -0.00003 140 2PY -0.00047 0.00000 0.00004 0.00000 0.00000 141 2PZ -0.00021 0.00000 0.00000 0.00000 0.00000 142 3S -0.00291 0.00001 0.00040 0.00001 -0.00039 143 3PX -0.00300 0.00000 0.00007 0.00004 -0.00054 144 3PY 0.00034 0.00003 0.00037 0.00000 -0.00001 145 3PZ -0.00089 0.00000 0.00002 0.00000 -0.00004 146 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S -0.00004 -0.00007 0.00021 0.00000 0.00002 156 20 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 157 2S 0.00021 0.00000 -0.00004 0.00000 -0.00012 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00004 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 166 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 169 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00004 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 182 3PY 0.00025 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39946 72 2PY 0.00000 0.38112 73 2PZ 0.00000 0.00000 0.40015 74 3S 0.00000 0.00000 0.00000 0.31662 75 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 76 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00378 0.01178 0.08206 0.02945 0.00217 85 2S 0.00277 0.00736 0.05512 -0.00242 0.00261 86 11 H 1S 0.08143 0.00963 0.00594 0.03249 0.05357 87 2S 0.05295 0.00575 0.00400 0.00684 0.05341 88 12 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 89 2S 0.00000 0.02296 0.00000 0.00284 0.00000 90 2PX 0.00014 0.00000 0.00000 0.00000 -0.00174 91 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 92 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 93 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 94 3PX -0.00174 0.00000 0.00000 0.00000 -0.00450 95 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 96 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 97 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 98 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 99 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 100 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 103 13 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 104 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 105 14 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 106 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 124 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 125 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 128 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 129 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 130 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 138 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 139 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00005 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 142 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 143 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 144 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 145 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 146 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 155 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 156 20 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 157 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00013 181 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08740 77 3PZ 0.00000 0.08364 78 4XX 0.00000 0.00000 0.00161 79 4YY 0.00000 0.00000 -0.00013 0.00123 80 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 85 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 86 11 H 1S 0.00703 0.00301 0.00518 -0.00087 -0.00094 87 2S 0.00609 0.00313 0.00547 -0.00158 -0.00261 88 12 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 89 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 92 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 93 3S 0.01588 0.00000 -0.00138 0.00379 -0.00065 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 96 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 97 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 98 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 99 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 103 13 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 104 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 105 14 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 106 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 127 3S -0.00032 0.00008 0.00001 0.00000 0.00000 128 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 129 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 130 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 139 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 140 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 143 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 144 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 145 3PZ 0.00001 -0.00061 0.00003 0.00000 0.00000 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 155 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00089 82 4XZ 0.00000 0.00065 83 4YZ 0.00000 0.00000 0.00095 84 10 H 1S 0.00006 0.00046 0.00199 0.21677 85 2S 0.00002 0.00009 0.00044 0.11803 0.17241 86 11 H 1S 0.00172 0.00078 0.00010 -0.00052 -0.00875 87 2S 0.00038 0.00015 0.00003 -0.00805 -0.02613 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00182 90 2PX 0.00109 0.00000 0.00000 -0.00001 -0.00019 91 2PY 0.00000 0.00000 0.00000 -0.00033 -0.00489 92 2PZ 0.00000 0.00000 0.00109 -0.00012 -0.00166 93 3S 0.00000 0.00000 0.00000 -0.00129 -0.00249 94 3PX 0.00077 0.00000 0.00000 -0.00003 -0.00029 95 3PY 0.00000 0.00000 0.00000 -0.00262 -0.00791 96 3PZ 0.00000 0.00000 0.00071 -0.00133 -0.00417 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00024 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00015 99 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 100 4XY -0.00014 0.00000 0.00000 0.00000 0.00002 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00015 0.00006 0.00030 103 13 H 1S 0.00006 0.00000 0.00001 0.00000 0.00043 104 2S 0.00029 0.00000 0.00003 0.00037 0.00391 105 14 H 1S 0.00000 0.00000 0.00006 -0.00004 -0.00166 106 2S 0.00002 0.00000 0.00030 -0.00166 -0.00812 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 127 3S 0.00000 0.00000 0.00000 0.00002 0.00031 128 3PX 0.00001 0.00000 0.00000 0.00001 0.00085 129 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00059 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 139 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 142 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 143 3PX 0.00000 0.00000 0.00000 -0.00048 -0.00172 144 3PY -0.00001 0.00000 0.00000 -0.00014 -0.00058 145 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 157 2S 0.00000 0.00001 0.00000 0.00081 0.00647 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.11332 0.15964 88 12 C 1S 0.00000 0.00014 2.05093 89 2S -0.00013 -0.00231 -0.01173 0.30675 90 2PX -0.00014 -0.00158 0.00000 0.00000 0.39946 91 2PY -0.00033 -0.00474 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00023 0.00000 0.00000 0.00000 93 3S -0.00222 -0.00949 -0.03468 0.23023 0.00000 94 3PX -0.00148 -0.00415 0.00000 0.00000 0.10534 95 3PY -0.00193 -0.00662 0.00000 0.00000 0.00000 96 3PZ -0.00002 -0.00039 0.00000 0.00000 0.00000 97 4XX -0.00001 -0.00008 -0.00136 -0.00117 0.00000 98 4YY 0.00003 -0.00005 -0.00123 -0.00373 0.00000 99 4ZZ 0.00000 0.00021 -0.00136 -0.00110 0.00000 100 4XY 0.00006 0.00029 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 103 13 H 1S -0.00005 -0.00190 -0.00167 0.02754 0.08143 104 2S -0.00190 -0.00682 -0.00062 0.01033 0.05295 105 14 H 1S 0.00000 0.00037 -0.00165 0.02726 0.00377 106 2S 0.00043 0.00391 -0.00051 0.00973 0.00277 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 124 2PX 0.00000 0.00001 0.00000 -0.00003 -0.00009 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00004 0.00001 -0.00039 -0.00103 128 3PX 0.00000 0.00029 0.00004 -0.00054 -0.00093 129 3PY 0.00000 0.00001 0.00000 -0.00001 -0.00007 130 3PZ 0.00000 0.00002 0.00000 -0.00004 -0.00012 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00011 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 142 3S 0.00001 0.00046 0.00000 -0.00006 -0.00015 143 3PX 0.00003 0.00124 0.00001 -0.00045 -0.00059 144 3PY 0.00000 0.00011 0.00000 0.00004 -0.00006 145 3PZ 0.00000 0.00012 0.00000 -0.00001 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 155 2S 0.00000 0.00001 0.00000 -0.00012 0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 -0.00027 0.00000 0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.38112 92 2PZ 0.00000 0.40015 93 3S 0.00000 0.00000 0.31661 94 3PX 0.00000 0.00000 0.00000 0.08895 95 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 96 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00962 0.00595 0.03249 0.05358 0.00702 104 2S 0.00574 0.00401 0.00684 0.05341 0.00608 105 14 H 1S 0.01179 0.08206 0.02945 0.00216 0.00757 106 2S 0.00736 0.05512 -0.00242 0.00260 0.00718 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00002 0.00005 0.00000 123 2S 0.00000 0.00000 -0.00057 -0.00086 0.00001 124 2PX 0.00000 0.00000 -0.00076 -0.00006 0.00006 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00012 126 2PZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 127 3S 0.00001 -0.00005 -0.00286 -0.00331 0.00010 128 3PX -0.00001 -0.00001 -0.00326 0.00013 0.00014 129 3PY -0.00005 0.00000 -0.00007 -0.00011 -0.00044 130 3PZ 0.00000 -0.00009 -0.00021 -0.00021 0.00001 131 4XX 0.00000 0.00000 0.00002 0.00011 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00005 0.00000 0.00001 139 2PX 0.00000 0.00000 -0.00069 -0.00016 0.00000 140 2PY 0.00000 0.00000 0.00006 -0.00001 -0.00002 141 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 142 3S -0.00004 0.00001 -0.00107 -0.00024 -0.00032 143 3PX -0.00004 0.00003 -0.00499 -0.00061 0.00039 144 3PY -0.00001 0.00000 0.00095 -0.00019 -0.00007 145 3PZ -0.00001 -0.00002 -0.00021 -0.00001 -0.00001 146 4XX 0.00000 0.00000 -0.00001 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00035 -0.00019 -0.00006 155 2S 0.00002 0.00017 -0.00165 0.00045 0.00004 156 20 H 1S 0.00000 0.00000 0.00002 -0.00002 0.00000 157 2S -0.00001 -0.00002 0.00065 -0.00022 -0.00004 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00013 0.00001 166 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 167 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 168 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00001 181 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 183 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08364 97 4XX 0.00000 0.00161 98 4YY 0.00000 -0.00013 0.00123 99 4ZZ 0.00000 -0.00022 -0.00010 0.00156 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00302 0.00518 -0.00087 -0.00094 0.00172 104 2S 0.00314 0.00547 -0.00159 -0.00261 0.00038 105 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 106 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00003 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 127 3S -0.00013 0.00014 -0.00001 -0.00003 0.00000 128 3PX -0.00007 0.00044 -0.00009 -0.00011 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 130 3PZ -0.00061 0.00003 0.00000 0.00000 0.00000 131 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 142 3S 0.00008 0.00001 0.00000 0.00000 0.00000 143 3PX 0.00016 0.00003 -0.00001 0.00000 0.00001 144 3PY -0.00002 0.00000 0.00000 -0.00001 0.00000 145 3PZ -0.00026 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00020 0.00000 0.00000 0.00000 0.00000 155 2S -0.00017 -0.00009 0.00001 0.00005 0.00000 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00021 0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00065 102 4YZ 0.00000 0.00095 103 13 H 1S 0.00078 0.00010 0.21519 104 2S 0.00015 0.00003 0.11332 0.15964 105 14 H 1S 0.00045 0.00199 -0.00052 -0.00805 0.21677 106 2S 0.00009 0.00044 -0.00875 -0.02613 0.11803 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00011 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 3S 0.00000 0.00000 0.00001 0.00046 -0.00045 128 3PX 0.00000 0.00000 0.00003 0.00124 -0.00048 129 3PY 0.00000 0.00000 0.00000 0.00011 -0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00012 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00004 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00029 0.00001 144 3PY 0.00000 0.00000 0.00000 0.00001 -0.00003 145 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 -0.00001 -0.00027 0.00081 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.17240 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38991 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29478 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04064 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00009 0.00000 -0.00017 -0.00050 -0.00005 124 2PX -0.00046 0.00000 -0.00052 -0.00057 -0.00033 125 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 126 2PZ 0.00016 0.00000 0.00001 -0.00040 -0.00024 127 3S -0.00210 0.00007 -0.00077 -0.00349 0.00049 128 3PX -0.00172 0.00024 -0.00343 -0.00246 -0.00178 129 3PY -0.00058 0.00007 -0.00115 -0.00024 -0.00087 130 3PZ 0.00049 -0.00002 0.00097 -0.00079 -0.00083 131 4XX -0.00004 0.00000 0.00004 0.00014 0.00003 132 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 133 4ZZ 0.00002 0.00000 0.00001 0.00003 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 135 4XZ 0.00002 0.00000 0.00001 0.00008 -0.00001 136 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00050 -0.00005 139 2PX 0.00008 0.00000 -0.00052 -0.00057 -0.00033 140 2PY -0.00003 0.00000 -0.00020 -0.00023 -0.00001 141 2PZ -0.00002 0.00000 0.00001 -0.00040 -0.00024 142 3S 0.00031 0.00007 -0.00077 -0.00349 0.00049 143 3PX 0.00085 0.00024 -0.00343 -0.00246 -0.00178 144 3PY -0.00059 0.00007 -0.00115 -0.00025 -0.00087 145 3PZ -0.00014 -0.00002 0.00097 -0.00079 -0.00083 146 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 147 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 149 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 151 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 152 18 H 1S 0.00000 -0.00195 0.03454 0.00451 0.00000 153 2S 0.00000 -0.00120 0.01835 0.00137 0.00000 154 19 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 155 2S 0.00646 0.00000 0.00019 0.00031 0.00014 156 20 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00048 0.00000 0.00019 0.00031 0.00014 158 21 H 1S 0.00000 -0.00180 0.03145 0.06347 0.00000 159 2S 0.00000 -0.00075 0.01103 0.03862 0.00000 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 161 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 162 2PX 0.00001 -0.00009 0.00486 0.00280 0.01806 163 2PY 0.00000 -0.00022 0.01278 0.01955 0.02363 164 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00241 165 3S 0.00005 0.00079 -0.01391 0.00530 0.00750 166 3PX 0.00014 -0.00067 0.00714 -0.00185 0.01886 167 3PY 0.00000 -0.00307 0.03007 0.02629 0.01948 168 3PZ -0.00006 -0.00002 -0.00002 0.00031 0.00196 169 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 170 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 171 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 172 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 173 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 174 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 176 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 177 2PX 0.00000 -0.00009 0.00486 0.00280 0.01806 178 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 179 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00241 180 3S 0.00000 0.00079 -0.01391 0.00530 0.00750 181 3PX 0.00000 -0.00067 0.00714 -0.00185 0.01886 182 3PY 0.00000 -0.00307 0.03008 0.02629 0.01948 183 3PZ 0.00000 -0.00002 -0.00002 0.00031 0.00196 184 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 185 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 186 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 187 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 188 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 189 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 111 112 113 114 115 111 2PZ 0.46073 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09175 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 123 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 124 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00140 125 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 126 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 127 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 128 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 129 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 130 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 131 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 132 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 133 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 134 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 135 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 137 17 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 138 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 139 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 140 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 141 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 142 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 143 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 144 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 145 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 146 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 147 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 148 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 149 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 150 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 152 18 H 1S 0.09810 0.03952 0.00464 0.00000 0.04426 153 2S 0.05859 0.02207 0.00352 0.00000 0.03579 154 19 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 155 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 156 20 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 157 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 158 21 H 1S 0.03568 0.04236 0.02813 0.00000 0.01373 159 2S 0.02492 0.02201 0.01756 0.00000 0.00990 160 22 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 161 2S 0.00060 -0.01635 -0.00140 0.00080 -0.00043 162 2PX 0.00094 0.00313 -0.00042 0.00862 0.00130 163 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 164 2PZ -0.00034 0.00013 0.00126 0.00081 0.00482 165 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 166 3PX 0.00035 0.00328 -0.00003 0.01216 0.00206 167 3PY 0.00330 0.02318 0.01058 -0.00008 0.00148 168 3PZ -0.00370 -0.00068 0.00206 0.00064 0.01139 169 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 170 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 171 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 172 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 173 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 174 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 175 23 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 176 2S 0.00060 -0.01635 -0.00140 0.00080 -0.00043 177 2PX 0.00094 0.00313 -0.00042 0.00862 0.00130 178 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 179 2PZ -0.00034 0.00013 0.00126 0.00080 0.00482 180 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 181 3PX 0.00035 0.00328 -0.00003 0.01216 0.00206 182 3PY 0.00330 0.02318 0.01059 -0.00008 0.00148 183 3PZ -0.00369 -0.00068 0.00206 0.00064 0.01139 184 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 185 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 186 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 187 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 188 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 189 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 124 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 125 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 126 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 127 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 128 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 129 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 130 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 139 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 140 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 141 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 142 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 143 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 144 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 145 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 146 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00138 -0.00137 0.00799 0.00000 0.00139 153 2S -0.00403 -0.00220 0.00714 0.00000 0.00041 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 158 21 H 1S 0.00400 -0.00149 -0.00044 0.00000 0.00467 159 2S 0.00634 -0.00354 -0.00223 0.00000 0.00131 160 22 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 161 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 162 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 163 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 164 2PZ 0.00029 0.00023 0.00016 0.00063 0.00060 165 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 166 3PX -0.00174 0.00420 -0.00015 0.00001 -0.00003 167 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 168 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 169 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 170 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 171 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 172 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 173 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 174 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 175 23 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 176 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 177 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 178 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 179 2PZ 0.00029 0.00023 0.00016 0.00062 0.00060 180 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 181 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 182 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 183 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 184 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 185 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 186 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 187 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 188 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 189 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 121 122 123 124 125 121 4YZ 0.00183 122 16 C 1S 0.00000 2.05261 123 2S 0.00000 -0.01388 0.33257 124 2PX 0.00006 0.00000 0.00000 0.35371 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42804 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22153 0.00000 0.00000 128 3PX 0.00010 0.00000 0.00000 0.10356 0.00000 129 3PY -0.00002 0.00000 0.00000 0.00000 0.06761 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00098 -0.00823 0.00000 0.00000 132 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 133 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00066 0.00000 -0.00298 138 2S 0.00000 -0.00066 0.01406 0.00000 0.04390 139 2PX 0.00006 0.00000 0.00000 0.01689 0.00000 140 2PY 0.00000 -0.00298 0.04391 0.00000 0.10306 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.03419 143 3PX 0.00010 0.00000 0.00000 0.02495 0.00000 144 3PY -0.00002 -0.00027 0.01059 0.00000 0.01765 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00058 0.00000 -0.00161 147 4YY 0.00000 -0.00028 0.00372 0.00000 0.00305 148 4ZZ 0.00000 0.00000 -0.00072 0.00000 -0.00139 149 4XY 0.00000 0.00000 0.00000 0.00216 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00000 -0.00228 0.03690 0.00793 0.03846 155 2S -0.00001 -0.00156 0.01879 0.00288 0.02289 156 20 H 1S 0.00000 0.00000 -0.00021 -0.00002 -0.00048 157 2S -0.00001 0.00025 -0.00404 -0.00034 -0.00663 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00001 0.00000 -0.00007 -0.00042 -0.00007 161 2S 0.00021 -0.00002 0.00123 0.00793 0.00179 162 2PX 0.00065 -0.00023 0.01163 0.01476 0.00636 163 2PY 0.00050 -0.00005 0.00233 0.00492 -0.00073 164 2PZ 0.00100 -0.00013 0.00563 0.02016 0.00360 165 3S 0.00003 0.00037 -0.00405 0.00779 -0.00266 166 3PX 0.00046 -0.00205 0.02126 0.00872 0.00721 167 3PY 0.00018 -0.00079 0.00710 0.00657 -0.00457 168 3PZ 0.00210 -0.00126 0.01050 0.02145 0.00438 169 4XX -0.00002 -0.00006 0.00082 -0.00105 0.00079 170 4YY 0.00003 -0.00001 0.00013 0.00047 0.00000 171 4ZZ -0.00001 -0.00002 0.00024 0.00134 0.00049 172 4XY 0.00005 -0.00007 0.00081 0.00075 0.00022 173 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 174 4YZ 0.00011 -0.00005 0.00045 0.00134 0.00014 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 176 2S 0.00021 0.00000 -0.00003 -0.00003 -0.00007 177 2PX 0.00065 0.00000 -0.00004 0.00007 -0.00016 178 2PY 0.00050 0.00000 -0.00017 -0.00008 -0.00034 179 2PZ 0.00100 0.00000 0.00001 -0.00008 -0.00013 180 3S 0.00003 -0.00001 -0.00011 -0.00115 0.00120 181 3PX 0.00046 0.00003 -0.00090 0.00052 -0.00165 182 3PY 0.00018 0.00012 -0.00335 -0.00153 -0.00361 183 3PZ 0.00210 -0.00001 0.00029 -0.00155 -0.00159 184 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00003 0.00000 -0.00003 -0.00001 -0.00006 186 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 187 4XY 0.00005 0.00000 0.00002 0.00002 0.00012 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00011 0.00000 0.00001 0.00001 0.00006 126 127 128 129 130 126 2PZ 0.37250 127 3S 0.00000 0.29972 128 3PX 0.00000 0.00000 0.12473 129 3PY 0.00000 0.00000 0.00000 0.05430 130 3PZ 0.08662 0.00000 0.00000 0.00000 0.08174 131 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00022 0.00000 -0.00027 0.00000 138 2S 0.00000 0.00850 0.00000 0.01059 0.00000 139 2PX 0.00000 0.00000 0.02495 0.00000 0.00000 140 2PY 0.00000 0.03420 0.00000 0.01765 0.00000 141 2PZ 0.01345 0.00000 0.00000 0.00000 0.02001 142 3S 0.00000 -0.02067 0.00000 -0.00416 0.00000 143 3PX 0.00000 0.00000 0.03516 0.00000 0.00000 144 3PY 0.00000 -0.00416 0.00000 0.00160 0.00000 145 3PZ 0.02001 0.00000 0.00000 0.00000 0.02759 146 4XX 0.00000 -0.00086 0.00000 -0.00173 0.00000 147 4YY 0.00000 0.00373 0.00000 0.00134 0.00000 148 4ZZ 0.00000 -0.00221 0.00000 -0.00081 0.00000 149 4XY 0.00000 0.00000 0.00129 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00225 0.00000 0.00000 0.00000 0.00098 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 155 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 156 20 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 157 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 161 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 162 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 163 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 164 2PZ 0.00309 0.00684 0.00776 0.00155 -0.00120 165 3S 0.00958 -0.06295 -0.01156 0.00244 -0.01076 166 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 167 3PY 0.00651 0.00840 -0.00310 0.01104 0.00115 168 3PZ -0.00174 0.01609 0.00886 0.00298 -0.00697 169 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 170 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 171 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 172 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 173 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 174 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 175 23 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 176 2S -0.00003 0.00200 0.00009 0.00147 0.00034 177 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 178 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 179 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 180 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 181 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 182 3PY -0.00042 -0.01640 0.00199 -0.01058 0.00302 183 3PZ -0.00018 0.00197 -0.00483 -0.00484 -0.00247 184 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 185 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 186 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 187 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 131 132 133 134 135 131 4XX 0.00257 132 4YY -0.00022 0.00122 133 4ZZ -0.00017 -0.00012 0.00177 134 4XY 0.00000 0.00000 0.00000 0.00157 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 138 2S -0.00058 0.00372 -0.00072 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00216 0.00000 140 2PY -0.00161 0.00305 -0.00139 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00086 0.00373 -0.00221 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00129 0.00000 144 3PY -0.00173 0.00134 -0.00081 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00004 0.00000 0.00000 0.00000 147 4YY -0.00004 -0.00006 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 155 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 156 20 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 157 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 161 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 162 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 163 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 164 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 165 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 166 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 167 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 168 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 169 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 170 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 171 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 172 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 173 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 174 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 180 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 181 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 182 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 183 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 136 137 138 139 140 136 4YZ 0.00181 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.35371 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42805 141 2PZ 0.00225 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22153 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.10357 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06761 145 3PZ 0.00098 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00098 -0.00823 0.00000 0.00000 147 4YY 0.00000 -0.00136 -0.00089 0.00000 0.00000 148 4ZZ 0.00000 -0.00119 -0.00395 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00018 0.00049 0.00002 154 19 H 1S 0.00359 0.00000 -0.00021 -0.00002 -0.00048 155 2S 0.00064 0.00025 -0.00404 -0.00034 -0.00663 156 20 H 1S 0.00004 -0.00228 0.03690 0.00793 0.03847 157 2S 0.00022 -0.00156 0.01878 0.00288 0.02290 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00004 0.00100 0.00005 160 22 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 161 2S 0.00057 0.00000 -0.00003 -0.00003 -0.00007 162 2PX 0.00102 0.00000 -0.00004 0.00007 -0.00016 163 2PY 0.00016 0.00000 -0.00017 -0.00008 -0.00034 164 2PZ 0.00003 0.00000 0.00001 -0.00008 -0.00013 165 3S 0.00077 -0.00001 -0.00010 -0.00115 0.00120 166 3PX 0.00057 0.00003 -0.00090 0.00052 -0.00165 167 3PY 0.00048 0.00012 -0.00335 -0.00153 -0.00361 168 3PZ 0.00000 -0.00001 0.00029 -0.00155 -0.00159 169 4XX -0.00002 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 171 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00002 172 4XY -0.00003 0.00000 0.00002 0.00002 0.00012 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00006 175 23 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 176 2S 0.00000 -0.00002 0.00123 0.00793 0.00179 177 2PX 0.00001 -0.00023 0.01163 0.01476 0.00636 178 2PY 0.00001 -0.00005 0.00233 0.00492 -0.00073 179 2PZ 0.00000 -0.00013 0.00563 0.02017 0.00360 180 3S 0.00002 0.00037 -0.00405 0.00779 -0.00266 181 3PX 0.00008 -0.00205 0.02126 0.00872 0.00721 182 3PY 0.00013 -0.00079 0.00710 0.00656 -0.00457 183 3PZ -0.00001 -0.00126 0.01050 0.02146 0.00438 184 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 185 4YY 0.00000 -0.00001 0.00013 0.00047 0.00000 186 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 187 4XY 0.00000 -0.00007 0.00081 0.00074 0.00022 188 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 189 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 141 142 143 144 145 141 2PZ 0.37249 142 3S 0.00000 0.29973 143 3PX 0.00000 0.00000 0.12474 144 3PY 0.00000 0.00000 0.00000 0.05431 145 3PZ 0.08661 0.00000 0.00000 0.00000 0.08173 146 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 153 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 154 19 H 1S 0.00001 -0.00438 -0.00015 -0.00396 0.00001 155 2S -0.00022 -0.01600 -0.00044 -0.00968 0.00022 156 20 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 157 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 158 21 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 159 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 160 22 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 161 2S -0.00003 0.00200 0.00009 0.00147 0.00034 162 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 163 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 164 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 165 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 166 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 167 3PY -0.00042 -0.01640 0.00199 -0.01059 0.00302 168 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 169 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 170 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 171 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 172 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 175 23 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 176 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 177 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 178 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 179 2PZ 0.00309 0.00684 0.00777 0.00155 -0.00120 180 3S 0.00958 -0.06296 -0.01155 0.00244 -0.01076 181 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 182 3PY 0.00651 0.00839 -0.00310 0.01104 0.00114 183 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 184 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 185 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 186 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 187 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 188 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 189 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 146 147 148 149 150 146 4XX 0.00257 147 4YY -0.00022 0.00122 148 4ZZ -0.00017 -0.00012 0.00177 149 4XY 0.00000 0.00000 0.00000 0.00157 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 154 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 155 2S 0.00021 -0.00032 0.00033 0.00001 0.00001 156 20 H 1S -0.00138 -0.00041 0.00209 0.00064 0.00044 157 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00023 0.00000 0.00009 0.00002 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 165 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 166 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 167 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 168 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 175 23 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 176 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 177 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 178 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 179 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 151 152 153 154 155 151 4YZ 0.00181 152 18 H 1S 0.00000 0.22384 153 2S 0.00000 0.11188 0.15547 154 19 H 1S 0.00004 0.00000 -0.00001 0.21512 155 2S 0.00022 -0.00001 -0.00030 0.10465 0.14252 156 20 H 1S 0.00359 0.00000 -0.00001 0.00000 -0.00011 157 2S 0.00064 -0.00001 -0.00030 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00071 -0.01130 0.00000 0.00002 159 2S -0.00001 -0.01252 -0.04312 0.00002 0.00068 160 22 O 1S 0.00000 0.00000 0.00008 0.00000 0.00013 161 2S 0.00000 -0.00006 -0.00110 -0.00005 -0.00188 162 2PX 0.00001 0.00000 0.00071 -0.00002 -0.00014 163 2PY 0.00001 -0.00004 -0.00113 -0.00001 -0.00015 164 2PZ 0.00000 -0.00019 -0.00457 -0.00014 -0.00395 165 3S 0.00002 -0.00220 -0.00660 -0.00231 -0.01051 166 3PX 0.00008 0.00067 0.00501 0.00014 0.00252 167 3PY 0.00013 -0.00045 -0.00346 -0.00014 -0.00045 168 3PZ -0.00001 -0.00420 -0.01726 -0.00334 -0.01531 169 4XX 0.00000 0.00001 -0.00005 0.00002 0.00006 170 4YY 0.00000 0.00000 -0.00021 0.00000 0.00015 171 4ZZ 0.00000 0.00005 0.00068 0.00005 0.00026 172 4XY 0.00000 0.00001 0.00002 0.00001 0.00002 173 4XZ 0.00000 0.00006 0.00016 0.00005 0.00006 174 4YZ 0.00000 0.00003 -0.00006 0.00001 0.00004 175 23 O 1S -0.00003 0.00000 0.00008 0.00000 0.00000 176 2S 0.00057 -0.00006 -0.00110 0.00000 0.00002 177 2PX 0.00102 0.00000 0.00071 0.00000 0.00009 178 2PY 0.00016 -0.00004 -0.00113 0.00000 0.00014 179 2PZ 0.00003 -0.00019 -0.00457 0.00000 -0.00001 180 3S 0.00077 -0.00220 -0.00660 0.00001 -0.00002 181 3PX 0.00057 0.00067 0.00501 0.00002 0.00085 182 3PY 0.00048 -0.00045 -0.00347 0.00003 0.00113 183 3PZ 0.00000 -0.00420 -0.01726 0.00001 -0.00016 184 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 185 4YY 0.00001 0.00000 -0.00021 0.00000 0.00002 186 4ZZ -0.00001 0.00005 0.00068 0.00000 0.00000 187 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 188 4XZ 0.00000 0.00006 0.00016 0.00000 0.00000 189 4YZ 0.00000 0.00003 -0.00006 0.00000 0.00000 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14253 158 21 H 1S 0.00000 0.00002 0.22403 159 2S 0.00002 0.00069 0.12519 0.21157 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 2.07561 161 2S 0.00000 0.00002 -0.00004 -0.00042 -0.04155 162 2PX 0.00000 0.00009 -0.00022 -0.00591 0.00000 163 2PY 0.00000 0.00014 -0.00003 -0.00110 0.00000 164 2PZ 0.00000 -0.00001 -0.00004 -0.00125 0.00000 165 3S 0.00001 -0.00002 -0.00132 0.00071 -0.04121 166 3PX 0.00002 0.00085 -0.00548 -0.02470 0.00000 167 3PY 0.00003 0.00113 -0.00051 -0.00360 0.00000 168 3PZ 0.00001 -0.00016 -0.00094 -0.00543 0.00000 169 4XX 0.00000 0.00000 0.00008 0.00050 -0.00054 170 4YY 0.00000 0.00002 0.00000 -0.00032 -0.00042 171 4ZZ 0.00000 0.00000 -0.00001 -0.00031 -0.00043 172 4XY 0.00000 0.00000 0.00002 -0.00016 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00003 0.00000 174 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00013 0.00000 0.00001 0.00000 176 2S -0.00005 -0.00188 -0.00004 -0.00042 0.00000 177 2PX -0.00002 -0.00014 -0.00022 -0.00591 0.00000 178 2PY -0.00001 -0.00015 -0.00003 -0.00110 0.00000 179 2PZ -0.00014 -0.00395 -0.00004 -0.00125 0.00000 180 3S -0.00231 -0.01051 -0.00132 0.00072 -0.00001 181 3PX 0.00014 0.00252 -0.00548 -0.02470 0.00000 182 3PY -0.00014 -0.00045 -0.00051 -0.00359 0.00003 183 3PZ -0.00334 -0.01531 -0.00094 -0.00543 0.00000 184 4XX 0.00002 0.00006 0.00008 0.00050 0.00000 185 4YY 0.00000 0.00015 0.00000 -0.00032 0.00000 186 4ZZ 0.00005 0.00026 -0.00001 -0.00031 0.00000 187 4XY 0.00001 0.00002 0.00002 -0.00016 0.00000 188 4XZ 0.00005 0.00006 0.00001 0.00003 0.00000 189 4YZ 0.00001 0.00004 0.00000 -0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.61891 163 2PY 0.00000 0.00000 0.66750 164 2PZ 0.00000 0.00000 0.00000 0.74390 165 3S 0.45391 0.00000 0.00000 0.00000 0.76069 166 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 169 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 170 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 171 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00034 0.00000 -0.00120 0.00000 0.00560 181 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23555 167 3PY 0.00000 0.27450 168 3PZ 0.00000 0.00000 0.33563 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61891 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45391 0.00000 0.00000 0.00000 0.76069 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24543 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33971 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31163 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53364 111 2PZ 0.77483 112 3S 0.44897 113 3PX 0.18878 114 3PY 0.10122 115 3PZ 0.28846 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48906 128 3PX 0.27374 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27374 144 3PY 0.17608 145 3PZ 0.24778 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56110 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863735 0.513832 -0.040450 0.567566 0.366954 -0.050070 2 C 0.513832 4.863733 0.567569 -0.040454 -0.050069 0.366953 3 C -0.040450 0.567569 4.996740 -0.023077 0.005862 -0.049075 4 C 0.567566 -0.040454 -0.023077 4.996746 -0.049077 0.005863 5 H 0.366954 -0.050069 0.005862 -0.049077 0.612032 -0.007056 6 H -0.050070 0.366953 -0.049075 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038390 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038391 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.030119 -0.024796 0.371240 -0.035089 -0.000116 0.005622 10 H 0.000899 0.003489 -0.037712 0.001628 0.000016 -0.000185 11 H 0.001827 -0.005805 -0.034287 0.002206 -0.000002 -0.000064 12 C -0.024797 -0.030116 -0.035092 0.371238 0.005622 -0.000116 13 H -0.005808 0.001828 0.002204 -0.034292 -0.000064 -0.000002 14 H 0.003490 0.000899 0.001630 -0.037705 -0.000185 0.000016 15 C 0.002093 0.002093 0.001062 0.001062 0.000109 0.000109 16 C -0.014273 -0.027137 -0.005098 0.108665 0.000047 0.000247 17 C -0.027135 -0.014279 0.108674 -0.005094 0.000247 0.000046 18 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 19 H -0.000242 0.001155 0.001566 -0.025384 -0.000105 0.000012 20 H 0.001155 -0.000241 -0.025387 0.001566 0.000012 -0.000105 21 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 22 O 0.001625 0.002494 -0.000063 -0.020438 0.000455 -0.000013 23 O 0.002494 0.001625 -0.020442 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038391 -0.030119 0.000899 0.001827 -0.024797 2 C -0.038390 0.007059 -0.024796 0.003489 -0.005805 -0.030116 3 C 0.361728 0.000197 0.371240 -0.037712 -0.034287 -0.035092 4 C 0.000197 0.361728 -0.035089 0.001628 0.002206 0.371238 5 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 6 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 7 H 0.610155 -0.000003 -0.053192 -0.001210 -0.000543 0.005215 8 H -0.000003 0.610153 0.005215 -0.000165 -0.000109 -0.053191 9 C -0.053192 0.005215 5.075090 0.356907 0.368641 0.329146 10 H -0.001210 -0.000165 0.356907 0.625254 -0.043451 -0.028744 11 H -0.000543 -0.000109 0.368641 -0.043451 0.601473 -0.035153 12 C 0.005215 -0.053191 0.329146 -0.028744 -0.035153 5.075078 13 H -0.000109 -0.000541 -0.035155 0.004712 -0.010679 0.368645 14 H -0.000165 -0.001213 -0.028744 -0.011487 0.004710 0.356913 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000944 -0.008925 -0.008676 0.000464 0.000388 -0.016328 17 C -0.008925 0.000944 -0.016332 -0.005290 0.002107 -0.008676 18 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 19 H -0.000045 0.000007 0.000177 -0.000511 0.000014 -0.002064 20 H 0.000007 -0.000045 -0.002068 0.007915 -0.000275 0.000177 21 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 22 O -0.000014 0.000694 0.000172 -0.000004 -0.000001 0.000367 23 O 0.000694 -0.000014 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C -0.005808 0.003490 0.002093 -0.014273 -0.027135 -0.000026 2 C 0.001828 0.000899 0.002093 -0.027137 -0.014279 -0.000027 3 C 0.002204 0.001630 0.001062 -0.005098 0.108674 0.000223 4 C -0.034292 -0.037705 0.001062 0.108665 -0.005094 0.000223 5 H -0.000064 -0.000185 0.000109 0.000047 0.000247 0.000088 6 H -0.000002 0.000016 0.000109 0.000247 0.000046 0.000087 7 H -0.000109 -0.000165 -0.000074 0.000944 -0.008925 0.000003 8 H -0.000541 -0.001213 -0.000074 -0.008925 0.000944 0.000003 9 C -0.035155 -0.028744 0.000003 -0.008676 -0.016332 -0.000003 10 H 0.004712 -0.011487 -0.000011 0.000464 -0.005290 -0.000001 11 H -0.010679 0.004710 0.000000 0.000388 0.002107 0.000000 12 C 0.368645 0.356913 0.000003 -0.016328 -0.008676 -0.000003 13 H 0.601469 -0.043448 0.000000 0.002106 0.000388 0.000000 14 H -0.043448 0.625237 -0.000011 -0.005286 0.000463 -0.000001 15 C 0.000000 -0.000011 4.653407 -0.062515 -0.062517 0.370049 16 C 0.002106 -0.005286 -0.062515 4.925821 0.511389 0.005086 17 C 0.000388 0.000463 -0.062517 0.511389 4.925841 0.005087 18 H 0.000000 -0.000001 0.370049 0.005086 0.005087 0.603055 19 H -0.000275 0.007910 0.005511 0.363412 -0.045551 -0.000316 20 H 0.000014 -0.000510 0.005511 -0.045552 0.363409 -0.000316 21 H 0.000000 0.000001 0.344921 0.005054 0.005053 -0.067641 22 O -0.000024 0.000142 0.265671 0.232654 -0.040899 -0.034077 23 O -0.000001 -0.000004 0.265673 -0.040899 0.232647 -0.034077 19 20 21 22 23 1 C -0.000242 0.001155 0.000173 0.001625 0.002494 2 C 0.001155 -0.000241 0.000173 0.002494 0.001625 3 C 0.001566 -0.025387 -0.000104 -0.000063 -0.020442 4 C -0.025384 0.001566 -0.000104 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000002 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000002 -0.000013 0.000455 7 H -0.000045 0.000007 0.000000 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 9 C 0.000177 -0.002068 0.000003 0.000172 0.000367 10 H -0.000511 0.007915 0.000001 -0.000004 0.000142 11 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 12 C -0.002064 0.000177 0.000003 0.000367 0.000172 13 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 14 H 0.007910 -0.000510 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344921 0.265671 0.265673 16 C 0.363412 -0.045552 0.005054 0.232654 -0.040899 17 C -0.045551 0.363409 0.005053 -0.040899 0.232647 18 H -0.000316 -0.000316 -0.067641 -0.034077 -0.034077 19 H 0.566950 -0.000241 0.000722 -0.034867 0.002095 20 H -0.000241 0.566956 0.000722 0.002095 -0.034867 21 H 0.000722 0.000722 0.685966 -0.050477 -0.050476 22 O -0.034867 0.002095 -0.050477 8.198865 -0.046020 23 O 0.002095 -0.034867 -0.050476 -0.046020 8.198873 Mulliken charges: 1 1 C -0.101592 2 C -0.101589 3 C -0.147907 4 C -0.147910 5 H 0.123300 6 H 0.123299 7 H 0.124725 8 H 0.124726 9 C -0.278293 10 H 0.127343 11 H 0.149026 12 C -0.278299 13 H 0.149031 14 H 0.127348 15 C 0.207922 16 C 0.078413 17 C 0.078404 18 H 0.152582 19 H 0.160069 20 H 0.160068 21 H 0.126009 22 O -0.478336 23 O -0.478339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C 0.021710 3 C -0.023182 4 C -0.023185 9 C -0.001924 12 C -0.001920 15 C 0.486513 16 C 0.238482 17 C 0.238472 22 O -0.478336 23 O -0.478339 APT charges: 1 1 C -0.068054 2 C -0.068051 3 C 0.096363 4 C 0.096366 5 H 0.007987 6 H 0.007988 7 H -0.023345 8 H -0.023344 9 C 0.094287 10 H -0.045914 11 H -0.051913 12 C 0.094281 13 H -0.051914 14 H -0.045909 15 C 0.812951 16 C 0.311547 17 C 0.311530 18 H -0.052734 19 H 0.010282 20 H 0.010277 21 H -0.128400 22 O -0.647147 23 O -0.647135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060066 2 C -0.060063 3 C 0.073018 4 C 0.073022 9 C -0.003540 12 C -0.003542 15 C 0.631818 16 C 0.321829 17 C 0.321806 22 O -0.647147 23 O -0.647135 Electronic spatial extent (au): = 1485.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3029 ZZ= -62.1438 XY= 0.0000 XZ= -2.8238 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0000 XZ= -2.8238 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7723 YYY= 0.0004 ZZZ= -0.9015 XYY= 4.0793 XXY= 0.0000 XXZ= 0.4492 XZZ= -11.0202 YZZ= -0.0005 YYZ= -2.8064 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9166 YYYY= -453.5181 ZZZZ= -374.8189 XXXY= 0.0017 XXXZ= -18.8630 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= -10.3951 ZZZY= 0.0019 XXYY= -281.2263 XXZZ= -255.2304 YYZZ= -134.5006 XXYZ= -0.0017 YYXZ= -1.1859 ZZXY= -0.0003 N-N= 6.491437573086D+02 E-N=-2.463395279096D+03 KE= 4.958692763161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026209 2 O -19.168144 29.026410 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891293 9 O -10.184984 15.885122 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290463 13 O -1.006404 2.783782 14 O -0.830584 1.393774 15 O -0.761097 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607848 1.696020 20 O -0.606734 1.505861 21 O -0.585296 1.405903 22 O -0.528808 1.344200 23 O -0.500670 1.235682 24 O -0.494694 0.988513 25 O -0.470844 1.372460 26 O -0.453094 1.129678 27 O -0.451443 1.558063 28 O -0.439883 1.455840 29 O -0.408474 1.373778 30 O -0.397520 1.222882 31 O -0.388483 1.335117 32 O -0.379528 1.738192 33 O -0.362684 1.577570 34 O -0.351211 2.029952 35 O -0.345825 1.372114 36 O -0.328493 2.080066 37 O -0.322521 1.474896 38 O -0.317249 1.376132 39 O -0.274650 1.485715 40 O -0.196484 1.364426 41 O -0.190519 1.731248 42 V -0.004622 1.485917 43 V 0.015430 1.609512 44 V 0.081001 0.915252 45 V 0.109307 1.687693 46 V 0.112675 1.183788 47 V 0.119656 0.934097 48 V 0.130576 1.027769 49 V 0.133832 1.168473 50 V 0.145669 1.769734 51 V 0.154505 1.476337 52 V 0.169648 1.340544 53 V 0.171648 1.166145 54 V 0.175193 1.480523 55 V 0.180018 1.673871 56 V 0.197235 1.280020 57 V 0.202998 1.210224 58 V 0.212513 2.247429 59 V 0.242897 1.377346 60 V 0.243184 1.426396 61 V 0.247893 1.298394 62 V 0.305768 1.659871 63 V 0.317431 1.461577 64 V 0.328667 1.784500 65 V 0.375846 2.420467 66 V 0.435524 1.974850 67 V 0.470782 1.836076 68 V 0.482679 1.849497 69 V 0.487322 1.723702 70 V 0.505737 1.943697 71 V 0.530410 2.088626 72 V 0.534104 2.109207 73 V 0.546824 2.682785 74 V 0.570173 2.010565 75 V 0.573646 2.105222 76 V 0.582494 1.892942 77 V 0.582918 2.333086 78 V 0.605969 2.037502 79 V 0.626452 1.941506 80 V 0.646685 2.544737 81 V 0.651716 2.585722 82 V 0.680281 2.396441 83 V 0.691771 2.207404 84 V 0.725479 2.419989 85 V 0.738151 2.502923 86 V 0.747082 2.102211 87 V 0.763054 2.595439 88 V 0.804861 2.689981 89 V 0.813013 2.493214 90 V 0.824742 2.636333 91 V 0.835674 2.550306 92 V 0.847821 2.543926 93 V 0.849115 2.717502 94 V 0.859126 2.467525 95 V 0.866605 2.758915 96 V 0.882309 2.477199 97 V 0.888053 2.763377 98 V 0.891083 2.716587 99 V 0.897253 2.421003 100 V 0.904021 2.640338 101 V 0.919495 2.645911 102 V 0.950559 2.581727 103 V 0.962272 2.723153 104 V 0.973372 2.502540 105 V 0.985603 2.702163 106 V 1.011342 2.626650 107 V 1.053427 2.444093 108 V 1.076129 2.863394 109 V 1.120409 2.670334 110 V 1.129679 2.448692 111 V 1.140315 2.491352 112 V 1.148114 2.912402 113 V 1.199604 2.731523 114 V 1.202987 2.410047 115 V 1.251522 2.443010 116 V 1.289950 2.614755 117 V 1.314311 3.088098 118 V 1.329325 2.513726 119 V 1.399913 2.550934 120 V 1.415036 2.593771 121 V 1.441392 2.613834 122 V 1.462967 2.614738 123 V 1.486722 2.665724 124 V 1.533132 2.751254 125 V 1.563887 2.815465 126 V 1.584155 2.784705 127 V 1.628989 2.826455 128 V 1.644035 2.794684 129 V 1.679829 2.875036 130 V 1.732440 2.883923 131 V 1.746850 2.873362 132 V 1.759796 3.108719 133 V 1.792169 3.008143 134 V 1.857993 3.081150 135 V 1.870883 3.167639 136 V 1.893826 3.375183 137 V 1.898630 3.265986 138 V 1.944164 3.272826 139 V 1.961288 3.454042 140 V 1.963137 3.440025 141 V 1.988869 3.731212 142 V 2.013180 3.677517 143 V 2.015463 3.676429 144 V 2.023232 3.500475 145 V 2.059274 3.569043 146 V 2.077817 3.498436 147 V 2.098786 3.469662 148 V 2.113556 3.535477 149 V 2.181206 3.674501 150 V 2.183696 3.631497 151 V 2.237850 3.551349 152 V 2.261894 3.625834 153 V 2.278251 3.581017 154 V 2.279625 3.533973 155 V 2.316280 3.724491 156 V 2.318616 3.591502 157 V 2.372397 3.754115 158 V 2.414592 3.847206 159 V 2.448609 3.809418 160 V 2.459890 3.794907 161 V 2.464060 3.874377 162 V 2.482324 3.840147 163 V 2.510884 4.035250 164 V 2.550395 3.953451 165 V 2.590766 4.382814 166 V 2.633653 4.414822 167 V 2.648745 4.252934 168 V 2.674128 4.230534 169 V 2.691907 4.389544 170 V 2.701518 4.314793 171 V 2.754770 4.306877 172 V 2.767569 4.287551 173 V 2.803449 4.638553 174 V 2.888692 4.501870 175 V 2.896763 4.660105 176 V 2.943394 4.756899 177 V 3.132753 4.935497 178 V 3.137584 4.878421 179 V 4.011855 10.923805 180 V 4.124324 10.774165 181 V 4.127727 10.127350 182 V 4.223112 10.317889 183 V 4.288369 10.231847 184 V 4.360761 10.435622 185 V 4.379899 10.329668 186 V 4.448621 10.394591 187 V 4.509001 10.502718 188 V 4.603250 10.567461 189 V 4.870947 11.529632 Total kinetic energy from orbitals= 4.958692763161D+02 Exact polarizability: 113.356 0.000 96.187 1.771 0.000 95.221 Approx polarizability: 162.476 0.000 176.000 16.891 0.000 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8985 -6.4049 -4.6671 -4.5809 -0.0007 -0.0006 Low frequencies --- 0.0003 65.8851 111.1714 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840663 6.7634908 5.4503326 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 -- -520.8985 65.8745 111.1707 Red. masses -- 7.0571 3.4202 2.2876 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2860 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8495 162.6199 167.6541 Red. masses -- 4.4024 2.6034 4.6564 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 5 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 8 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 14 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5551 264.5657 391.1448 Red. masses -- 4.1721 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 7 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5295 549.2847 582.5794 Red. masses -- 3.2823 5.4811 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 8 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 9 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 11 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 12 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 23 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3776 700.9890 744.6169 Red. masses -- 5.4914 1.1696 6.5788 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4051 19.8472 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 5 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 9 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 10 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 11 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 12 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 14 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 22 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1942 817.5809 818.3736 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4361 0.9546 26.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 5 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 8 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 12 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5969 849.3897 866.8215 Red. masses -- 1.9909 1.6201 3.8477 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6362 1.7944 11.9644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 8 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8636 961.4568 961.7324 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1786 0.7980 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 7 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.04 -0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1256 1008.1337 1016.8931 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0293 6.3562 2.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 5 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 6 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 7 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 9 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 12 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 22 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9466 1051.8542 1072.3379 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6112 5.3941 82.6092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 23 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2011 1111.3725 1163.9695 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4114 4.7895 9.4520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 6 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 7 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 8 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 11 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 12 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 14 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 23 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6582 1191.3278 1198.8468 Red. masses -- 1.1792 1.1627 1.9774 Frc consts -- 0.9799 0.9723 1.6745 IR Inten -- 65.3275 0.0072 235.6073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.03 0.21 0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 7 1 0.22 0.02 -0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 8 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 9 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.14 0.28 0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 11 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 12 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.03 0.01 -0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 14 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 37 38 39 A A A Frequencies -- 1212.5876 1233.9267 1290.5953 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8130 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0092 1324.0207 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8558 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 5 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 8 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 0.02 -0.07 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1416 1459.6323 1461.2537 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7881 5.4392 58.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 5 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 11 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 12 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 14 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5643 1518.1598 1539.0052 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6942 0.8050 9.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 5 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 7 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 8 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9710 1573.4574 1613.1519 Red. masses -- 2.6914 1.2351 3.8026 Frc consts -- 3.9036 1.8017 5.8301 IR Inten -- 18.6425 1.1899 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.22 2 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 5 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 10 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 11 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 12 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 13 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 14 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7059 3016.5015 3032.3288 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6969 36.2152 76.4942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4183 3058.2842 3111.5121 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7266 54.7732 40.9672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3559 3163.3336 3182.8063 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0022 2.4065 29.6869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 7 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6379 3240.2344 3259.6168 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2836 0.3587 8.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.884321806.482871945.99189 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38779 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.95 189.70 233.97 241.22 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.87 1744.64 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.77 4547.04 4551.33 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133004D-72 -72.876137 -167.803506 Total V=0 0.126364D+17 16.101622 37.075356 Vib (Bot) 0.279667D-86 -86.553359 -199.296473 Vib (Bot) 1 0.313254D+01 0.495897 1.141846 Vib (Bot) 2 0.184186D+01 0.265256 0.610775 Vib (Bot) 3 0.154548D+01 0.189062 0.435332 Vib (Bot) 4 0.124217D+01 0.094181 0.216860 Vib (Bot) 5 0.120295D+01 0.080247 0.184776 Vib (Bot) 6 0.845981D+00 -0.072639 -0.167258 Vib (Bot) 7 0.732493D+00 -0.135197 -0.311302 Vib (Bot) 8 0.458613D+00 -0.338554 -0.779550 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191178 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252115 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343662 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265705D+03 2.424400 5.582388 Vib (V=0) 1 0.367220D+01 0.564926 1.300790 Vib (V=0) 2 0.240852D+01 0.381750 0.879011 Vib (V=0) 3 0.212435D+01 0.327225 0.753464 Vib (V=0) 4 0.183902D+01 0.264588 0.609235 Vib (V=0) 5 0.180272D+01 0.255929 0.589298 Vib (V=0) 6 0.148269D+01 0.171051 0.393860 Vib (V=0) 7 0.138687D+01 0.142037 0.327052 Vib (V=0) 8 0.117847D+01 0.071320 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809643 13.377197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000078 0.000000020 -0.000001050 2 6 -0.000000524 0.000000570 -0.000001419 3 6 0.000002318 0.000000768 0.000002287 4 6 0.000000104 -0.000000232 0.000000769 5 1 0.000001096 0.000000422 -0.000000262 6 1 0.000000834 0.000000160 -0.000000226 7 1 -0.000000083 0.000000055 -0.000000110 8 1 0.000001163 -0.000000206 0.000000911 9 6 -0.000000139 -0.000000706 -0.000001396 10 1 -0.000000620 -0.000000080 -0.000001087 11 1 -0.000000273 -0.000000115 -0.000001126 12 6 -0.000001288 -0.000000298 -0.000001517 13 1 -0.000000325 -0.000000332 -0.000002077 14 1 -0.000001411 0.000000344 -0.000000985 15 6 0.000002473 0.000001192 0.000001822 16 6 -0.000003443 0.000001904 -0.000001000 17 6 -0.000003213 -0.000002788 -0.000001955 18 1 0.000000705 0.000000233 0.000002396 19 1 -0.000002172 0.000000360 -0.000000469 20 1 0.000000995 -0.000000162 0.000000930 21 1 -0.000000621 -0.000000352 0.000002618 22 8 0.000005769 -0.000001122 0.000000467 23 8 -0.000001271 0.000000366 0.000002481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004520 RMS 0.000000858 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56946 0.56943 -0.17307 0.17307 0.15255 D79 D12 D6 D19 D35 1 -0.15254 0.12040 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 73.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34831 0.00000 0.00000 0.00001 0.00001 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34845 0.00000 0.00000 -0.00012 -0.00012 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R20 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A12 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A13 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A14 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A18 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A20 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A32 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A33 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A37 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A39 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A44 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A45 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A46 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A47 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84719 0.00000 0.00000 0.00003 0.00003 1.84721 A50 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D3 -2.89294 0.00000 0.00000 -0.00005 -0.00005 -2.89298 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D6 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D7 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15235 D8 -0.09517 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D9 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D10 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D11 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D12 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D13 1.15231 0.00000 0.00000 0.00003 0.00003 1.15234 D14 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D15 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D16 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D17 2.72530 0.00000 0.00000 0.00013 0.00013 2.72543 D18 -1.55822 0.00000 0.00000 0.00013 0.00013 -1.55809 D19 0.55035 0.00000 0.00000 0.00013 0.00013 0.55048 D20 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83039 D21 1.16916 0.00000 0.00000 0.00012 0.00012 1.16928 D22 -3.00546 0.00000 0.00000 0.00012 0.00012 -3.00534 D23 0.96138 0.00000 0.00000 0.00014 0.00014 0.96153 D24 2.96105 0.00000 0.00000 0.00015 0.00015 2.96120 D25 -1.21356 0.00000 0.00000 0.00014 0.00014 -1.21342 D26 -0.99653 0.00000 0.00000 0.00002 0.00002 -0.99651 D27 3.03985 0.00000 0.00000 0.00001 0.00001 3.03987 D28 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D29 -3.11068 0.00000 0.00000 0.00003 0.00003 -3.11066 D30 0.92570 0.00000 0.00000 0.00002 0.00002 0.92572 D31 -1.11272 0.00000 0.00000 0.00002 0.00002 -1.11270 D32 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D33 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D34 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D35 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D36 1.55795 0.00000 0.00000 0.00014 0.00014 1.55809 D37 -2.72556 0.00000 0.00000 0.00014 0.00014 -2.72543 D38 3.00519 0.00000 0.00000 0.00015 0.00015 3.00534 D39 -1.16944 0.00000 0.00000 0.00016 0.00016 -1.16928 D40 0.83023 0.00000 0.00000 0.00016 0.00016 0.83039 D41 1.21330 0.00000 0.00000 0.00012 0.00012 1.21342 D42 -2.96133 0.00000 0.00000 0.00013 0.00013 -2.96120 D43 -0.96166 0.00000 0.00000 0.00014 0.00014 -0.96153 D44 0.99647 0.00000 0.00000 0.00004 0.00004 0.99651 D45 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D46 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D47 3.11063 0.00000 0.00000 0.00002 0.00002 3.11066 D48 -0.92575 0.00000 0.00000 0.00003 0.00003 -0.92572 D49 1.11266 0.00000 0.00000 0.00003 0.00003 1.11270 D50 -1.12708 0.00000 0.00000 0.00002 0.00002 -1.12706 D51 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D52 -3.12504 0.00000 0.00000 0.00003 0.00003 -3.12502 D53 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D54 -2.09712 0.00000 0.00000 -0.00019 -0.00019 -2.09732 D55 2.16751 0.00000 0.00000 -0.00019 -0.00019 2.16732 D56 -2.16713 0.00000 0.00000 -0.00018 -0.00018 -2.16732 D57 2.01875 0.00000 0.00000 -0.00020 -0.00020 2.01855 D58 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D59 2.09751 0.00000 0.00000 -0.00019 -0.00019 2.09732 D60 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D61 -2.01834 0.00000 0.00000 -0.00021 -0.00021 -2.01855 D62 -2.37621 0.00000 0.00000 0.00018 0.00018 -2.37604 D63 1.78306 0.00000 0.00000 0.00019 0.00019 1.78325 D64 -0.30162 0.00000 0.00000 0.00018 0.00018 -0.30144 D65 2.37623 0.00000 0.00000 -0.00019 -0.00019 2.37604 D66 -1.78304 0.00000 0.00000 -0.00021 -0.00021 -1.78325 D67 0.30164 0.00000 0.00000 -0.00020 -0.00020 0.30144 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 1.77286 0.00000 0.00000 -0.00002 -0.00002 1.77285 D70 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D71 -1.77272 0.00000 0.00000 -0.00013 -0.00013 -1.77285 D72 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D73 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59239 D74 1.91801 0.00000 0.00000 -0.00007 -0.00007 1.91794 D75 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59239 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 2.16075 0.00000 0.00000 -0.00010 -0.00010 2.16065 D78 0.18726 0.00000 0.00000 -0.00010 -0.00010 0.18717 D79 -2.47170 0.00000 0.00000 -0.00004 -0.00004 -2.47174 D80 -2.16081 0.00000 0.00000 0.00016 0.00016 -2.16065 D81 -0.18730 0.00000 0.00000 0.00013 0.00013 -0.18717 D82 2.47159 0.00000 0.00000 0.00016 0.00016 2.47174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.542905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7621 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5414 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7618 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1307 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0005 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6697 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3181 -DE/DX = 0.0 ! ! A10 A(7,3,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4804 -DE/DX = 0.0 ! ! A12 A(9,3,17) 94.1883 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0015 -DE/DX = 0.0 ! ! A14 A(1,4,12) 120.6679 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3164 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.9491 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4787 -DE/DX = 0.0 ! ! A18 A(12,4,16) 94.1912 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1645 -DE/DX = 0.0 ! ! A20 A(3,9,11) 108.0588 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8252 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3235 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.963 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1842 -DE/DX = 0.0 ! ! A25 A(4,12,9) 112.8258 -DE/DX = 0.0 ! ! A26 A(4,12,13) 108.0571 -DE/DX = 0.0 ! ! A27 A(4,12,14) 110.1654 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1839 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9629 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5842 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5612 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8903 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8903 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2916 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.5782 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2655 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2488 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.951 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4622 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5809 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.2658 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9506 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4615 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.836 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8363 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.7585 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.753 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.1553 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 33.2862 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -66.0253 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.4526 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) -161.011 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) 99.6775 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.1556 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -33.2868 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0228 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.4549 -DE/DX = 0.0 ! ! D15 D(6,2,3,9) 161.0125 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) -99.6779 -DE/DX = 0.0 ! ! D17 D(2,3,9,10) 156.148 -DE/DX = 0.0 ! ! D18 D(2,3,9,11) -89.2795 -DE/DX = 0.0 ! ! D19 D(2,3,9,12) 31.5327 -DE/DX = 0.0 ! ! D20 D(7,3,9,10) -47.5847 -DE/DX = 0.0 ! ! D21 D(7,3,9,11) 66.9879 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) -172.1999 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) 55.0832 -DE/DX = 0.0 ! ! D24 D(17,3,9,11) 169.6558 -DE/DX = 0.0 ! ! D25 D(17,3,9,12) -69.532 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.097 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1707 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 57.3782 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) -178.2291 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 53.0386 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) -63.7539 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 64.5751 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -64.1572 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) 179.0503 -DE/DX = 0.0 ! ! D35 D(1,4,12,9) -31.5471 -DE/DX = 0.0 ! ! D36 D(1,4,12,13) 89.264 -DE/DX = 0.0 ! ! D37 D(1,4,12,14) -156.1633 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.1847 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -67.0042 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 47.5685 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 69.517 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -169.6719 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -55.0992 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) 57.0938 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -174.1738 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) -57.3813 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 178.226 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -53.0415 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) 63.751 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -64.5768 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 64.1556 -DE/DX = 0.0 ! ! D52 D(12,4,16,22) -179.0519 -DE/DX = 0.0 ! ! D53 D(3,9,12,4) 0.01 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.1563 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.1892 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) -124.1677 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.666 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0115 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) 120.1782 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0119 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6426 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -136.1469 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.1616 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -17.2815 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 136.1478 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.1608 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 17.2824 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0022 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) 101.5777 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) -109.8905 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5692 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0063 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 148.5381 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 109.8941 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -148.5305 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0014 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) 123.8019 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 10.7294 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -141.6182 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -123.8055 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -10.7316 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 141.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|SP3815|31- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.785260923,-0.7058685478,1.529 1154964|C,0.7852895169,0.7055700042,1.5292483673|C,1.1078554037,1.3663 542674,0.3581919571|C,1.1078782222,-1.3664353567,0.3579567975|H,0.3184 691509,-1.2455612719,2.3492226129|H,0.3185424805,1.2451220849,2.349472 5562|H,0.9704548427,2.4453059279,0.3057830107|H,0.9704425635,-2.445369 9807,0.3053092566|C,2.1155596297,0.778886648,-0.6079943039|H,1.9441699 98,1.1718359732,-1.6191949866|H,3.1128645032,1.1399956436,-0.321329679 9|C,2.1156661295,-0.7787752286,-0.6080257948|H,3.1129635137,-1.1397542 241,-0.321168053|H,1.9445338936,-1.1717047353,-1.6192761709|C,-2.57881 18586,-0.0000351712,0.1736033518|C,-0.7165971106,-0.6915971946,-0.8712 450579|C,-0.716597423,0.6918015258,-0.8710671301|H,-2.8773188288,-0.00 01803087,1.2256407697|H,-0.3885702181,-1.3460432207,-1.6671900667|H,-0 .3886516493,1.346433635,-1.6668955919|H,-3.4675534359,0.0000636439,-0. 4822336719|O,-1.7805160546,-1.1440445722,-0.0944281029|O,-1.780497192, 1.1440374587,-0.0941085658||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .4905865|RMSD=6.632e-009|RMSF=1.472e-006|ZeroPoint=0.1934438|Thermal=0 .2029314|Dipole=0.0623605,0.000028,-0.4249339|DipoleDeriv=-0.1498201,0 .2065154,-0.1192304,-0.0338214,-0.0098857,-0.0164827,-0.1842604,-0.026 8713,-0.0444548,-0.1498229,-0.2064832,-0.119286,0.033866,-0.0098734,0. 0164874,-0.1842865,0.0268785,-0.0444571,0.1646534,0.1541098,-0.0428971 ,0.0079291,0.1160693,-0.0164452,0.03636,0.0082263,0.0083656,0.1646858, -0.1541022,-0.0429379,-0.0078961,0.1160621,0.0164863,0.0363476,-0.0082 198,0.0083505,0.0593226,-0.0515987,0.1214378,-0.0195524,0.0108215,0.06 31459,0.0560009,0.059403,-0.046182,0.0593329,0.051571,0.1214485,0.0195 388,0.010839,-0.0631376,0.0560028,-0.059395,-0.0462082,0.0276279,-0.01 08895,0.0273054,0.0154797,-0.1377502,-0.0017341,0.0340506,-0.0168005,0 .0400872,0.0276228,0.010873,0.0273073,-0.0154882,-0.1377471,0.0016972, 0.0340476,0.0167623,0.0400929,0.0994087,0.0056919,0.0604678,0.0074161, -0.0026494,-0.0128699,-0.0213295,-0.1019137,0.1861013,0.0311617,0.0380 859,-0.0638265,0.0060901,-0.0196292,0.0601511,0.0401061,0.107049,-0.14 92747,-0.2007942,-0.1147369,-0.0052092,-0.0146325,0.0250308,-0.0148586 ,-0.0048344,0.0056061,0.0200239,0.0993913,-0.0056983,0.060451,-0.00742 15,-0.0026709,0.0128513,-0.0213563,0.10189,0.1861225,-0.2007984,0.1147 2,-0.0052253,0.0145822,0.0250521,0.0148721,-0.0048811,-0.0055889,0.020 0045,0.0311674,-0.0380471,-0.0637691,-0.0060672,-0.0196135,-0.0601552, 0.040145,-0.1070359,-0.1492811,1.3271411,0.0000017,-0.0028256,-0.00000 56,0.6170324,-0.0000026,-0.2259356,0.0000139,0.4946808,0.7231198,0.255 015,-0.0150228,0.537464,0.1342935,0.0452895,-0.4148021,-0.09841,0.0772 281,0.723056,-0.2549991,-0.0151035,-0.5373418,0.134243,-0.0452688,-0.4 149316,0.0983972,0.0772899,-0.0552949,-0.0000014,0.0045982,-0.0000141, 0.0306059,0.0000239,0.1141221,0.0000222,-0.1335117,0.0036065,-0.038779 1,0.0188855,0.0000285,0.0617182,-0.0384649,0.0292874,-0.0956437,-0.034 4793,0.0036091,0.0387775,0.018906,-0.0000286,0.0616888,0.0384984,0.029 2946,0.0956823,-0.0344679,-0.3090032,0.0000108,-0.0793842,0.000033,0.0 166541,0.0000189,-0.1985234,0.000015,-0.09285,-1.2397153,-0.0273603,0. 0569237,-0.0320289,-0.5101589,-0.0646694,0.584707,0.1052388,-0.191566, -1.239658,0.027324,0.0569864,0.031871,-0.5101325,0.064567,0.5846693,-0 .1053059,-0.1916143|Polar=113.2409267,-0.0001958,96.1870921,2.2838108, -0.0003563,95.3367051|PG=C01 [X(C9H12O2)]|NImag=1||0.23431533,0.043829 76,0.65085434,-0.21282989,-0.00520041,0.64382455,-0.07120690,0.0216080 9,0.03180059,0.23429280,-0.02162571,-0.30417400,0.02858205,-0.04377986 ,0.65085497,0.03179583,-0.02862014,-0.10799532,-0.21281699,0.00521465, 0.64383561,0.00223692,0.01193332,0.00324314,-0.08473432,-0.04138053,0. 10291735,0.25083757,-0.00795677,-0.03521034,0.02560262,-0.02680388,-0. 17311285,0.13324151,-0.05475679,0.66702792,-0.01273959,0.06917982,0.02 379630,0.08218340,0.07635756,-0.28632852,-0.21524682,-0.13433791,0.485 24259,-0.08474218,0.04136476,0.10293499,0.00223775,-0.01193043,0.00323 859,-0.00926314,-0.00183246,-0.01443578,0.25086815,0.02679464,-0.17307 731,-0.13322450,0.00796015,-0.03519336,-0.02561403,0.00183504,-0.00522 260,-0.00705474,0.05480402,0.66697895,0.08219869,-0.07634028,-0.286369 44,-0.01273865,-0.06919211,0.02377888,-0.01443858,0.00706165,-0.044118 55,-0.21524237,0.13439018,0.48527602,-0.08907026,-0.06774260,0.1006373 8,0.00136732,0.00455352,0.00000872,0.00564620,-0.00051179,0.00261801,0 .00067456,-0.00392637,0.00769928,0.08523165,-0.06311447,-0.12678981,0. 10227403,-0.01419329,-0.01138211,0.02626038,0.00065109,-0.00562810,-0. 00225991,0.00940732,0.01075533,-0.01278092,0.06685689,0.13230587,0.097 22901,0.10052578,-0.21301467,-0.00106028,-0.00021956,0.00357033,0.0029 3478,-0.00075043,0.00305924,0.01498355,0.01495380,-0.01427154,-0.10999 226,-0.11100013,0.22280199,0.00136743,-0.00455268,0.00000719,-0.089060 11,0.06771806,0.10064488,0.00067467,0.00392473,0.00769817,0.00564568,0 .00051088,0.00261800,-0.00222763,0.00035287,-0.00180105,0.08522019,0.0 1419279,-0.01137732,-0.02626354,0.06309115,-0.12675621,-0.10226370,-0. 00940951,0.01075560,0.01278591,-0.00065251,-0.00562900,0.00225781,-0.0 0035232,0.00126505,0.00028712,-0.06683132,0.13226914,-0.00105767,0.000 21763,0.00356556,0.09723420,-0.10051632,-0.21305958,0.01498056,-0.0149 4922,-0.01427372,0.00293404,0.00074863,0.00305955,-0.00180096,-0.00028 675,-0.00017352,-0.10999710,0.11098919,0.22285210,0.00664746,-0.001909 95,0.00172709,0.00291158,-0.00559538,0.00021084,-0.04267620,0.03656670 ,0.00849115,-0.00002117,-0.00192255,0.00101829,0.00032340,-0.00002870, 0.00014807,-0.00358832,-0.00073505,-0.00191648,0.04103789,0.00063173,0 .00061368,0.00325603,0.00222183,-0.01153637,-0.00225980,0.04053244,-0. 32769278,0.01776399,0.00021445,0.00045441,-0.00011647,0.00014484,-0.00 064521,-0.00010439,-0.00113554,0.00085900,-0.00014061,-0.04309315,0.34 643813,0.00470926,0.00073722,-0.00440838,-0.00289019,0.03096415,0.0032 5978,0.00862805,0.01096617,-0.05133825,0.00069213,-0.00072043,-0.00074 431,0.00012015,0.00175409,0.00017655,-0.00245371,-0.00072186,0.0001371 0,-0.01062733,-0.01797770,0.05144814,0.00291205,0.00559707,0.00021176, 0.00664699,0.00190953,0.00172827,-0.00002121,0.00192204,0.00101891,-0. 04268000,-0.03657895,0.00848430,-0.00358816,0.00073541,-0.00191648,0.0 0032344,0.00002893,0.00014806,-0.00030419,-0.00020455,-0.00031940,0.04 104074,-0.00222202,-0.01153044,0.00225676,-0.00063274,0.00061450,-0.00 325535,-0.00021461,0.00045420,0.00011667,-0.04054336,-0.32768659,-0.01 782588,0.00113625,0.00085871,0.00014086,-0.00014487,-0.00064492,0.0001 0426,0.00020465,0.00000573,0.00012446,0.04310503,0.34642980,-0.0028916 9,-0.03096642,0.00325419,0.00470970,-0.00073612,-0.00440885,0.00069198 ,0.00072070,-0.00074390,0.00862018,-0.01102842,-0.05134269,-0.00245370 ,0.00072216,0.00013712,0.00012008,-0.00175422,0.00017623,-0.00031941,- 0.00012447,0.00004877,-0.01061858,0.01804370,0.05145418,-0.00023777,-0 .00120605,-0.00373787,-0.00339257,0.00469546,0.00405945,-0.11746273,0. 03419125,0.06877847,0.00274098,-0.02174575,0.00094634,-0.00083085,0.00 021604,-0.00065920,0.00479008,0.00084712,-0.00008057,-0.00076070,-0.00 082227,0.00066959,-0.00312879,-0.00108850,0.00282805,0.52308071,-0.000 58635,-0.00458122,-0.00483626,-0.00953772,0.01843101,0.00196778,0.0313 6392,-0.10804388,-0.01823000,-0.01094705,-0.01671475,0.01072711,0.0007 2107,-0.00027109,-0.00036669,0.00103631,-0.00088563,0.00376200,0.02259 682,-0.00828380,-0.01942409,0.00208223,0.00068673,0.00161264,0.0250462 2,0.45862272,-0.00258554,-0.00699384,-0.00383695,0.02245045,-0.0035694 2,-0.02590170,0.05889692,-0.02643545,-0.12068672,-0.00359764,0.0205972 3,0.00708513,-0.00035418,-0.00036144,0.00004972,0.00480884,0.00327882, -0.00119233,-0.00039401,0.00179077,0.00255332,0.00391099,0.00115003,-0 .00142585,0.03003540,-0.03416336,0.55334104,0.00015087,0.00022833,-0.0 0018838,-0.00140458,0.00302564,0.00282723,0.00130901,-0.01013701,0.023 62995,-0.00020150,-0.00074659,-0.00002366,0.00001392,-0.00003961,-0.00 004074,-0.00074744,-0.00064669,0.00091811,0.00048211,-0.00000474,-0.00 103379,-0.00015046,-0.00010425,0.00001976,-0.05607879,0.01479456,-0.04 201052,0.06211048,-0.00008106,-0.00101735,-0.00065016,0.00233315,0.000 76354,-0.00184310,-0.00431483,0.00626224,-0.01044418,0.00178928,-0.003 24237,-0.00051399,-0.00011534,0.00012102,0.00001426,0.00048178,0.00029 904,-0.00030777,-0.00055215,0.00040244,0.00035085,-0.00061328,-0.00056 878,0.00089174,0.01523159,-0.08101297,0.08091209,-0.01740885,0.0883453 1,-0.00027984,-0.00109276,0.00049723,0.00182301,-0.00374253,-0.0023543 9,-0.00158978,0.00793326,-0.01976099,0.00066595,0.00009772,0.00066203, -0.00011291,0.00012108,-0.00005639,0.00119033,0.00080370,-0.00050623,0 .00032895,-0.00041507,0.00061241,-0.00028502,0.00003291,-0.00021753,-0 .04011401,0.08224290,-0.26220965,0.04204424,-0.08638887,0.28663222,0.0 0032773,-0.00226610,-0.00103922,0.00087640,0.00359972,-0.00232803,-0.0 2242916,-0.00499308,0.00135383,0.00058811,0.00048156,0.00131549,-0.000 12951,-0.00000407,-0.00004183,0.00058848,0.00012206,0.00032155,0.00034 741,0.00047877,0.00015714,-0.00013696,0.00007479,-0.00011133,-0.255165 26,-0.07682415,-0.06620862,-0.00548931,-0.00129602,-0.00323244,0.27865 908,0.00032116,0.00097653,0.00100168,0.00053176,-0.00148303,0.00095835 ,0.01120845,0.00527860,0.00166061,0.00112234,-0.00324443,-0.00274399,- 0.00001109,0.00005761,0.00010492,-0.00049952,-0.00008389,-0.00011721,- 0.00062578,0.00011173,0.00026162,-0.00150218,-0.00017619,0.00045168,-0 .07203616,-0.07003448,-0.02084176,0.01063203,0.00373927,0.00305677,0.0 7676226,0.08330492,-0.00014601,0.00054714,0.00100624,0.00075594,-0.002 31391,0.00115882,0.02263277,0.00715503,0.00178220,0.00007386,0.0004194 8,-0.00116184,0.00009565,0.00002031,0.00004425,-0.00097367,-0.00018686 ,-0.00033278,-0.00066114,-0.00003075,0.00057231,0.00011919,0.00001416, 0.00012845,-0.06279942,-0.02119669,-0.06747812,-0.03002619,-0.00930088 ,-0.00971967,0.06804880,0.02425424,0.07136000,-0.00339809,-0.00469565, 0.00406272,-0.00023754,0.00120502,-0.00373693,0.00273765,0.02174162,0. 00094812,-0.11747414,-0.03420559,0.06877102,0.00478940,-0.00084685,-0. 00008065,-0.00083034,-0.00021580,-0.00065907,-0.00312757,0.00108732,0. 00282750,-0.00075884,0.00082238,0.00067000,-0.07261647,0.00427375,0.00 170092,-0.00086213,0.00526032,-0.00040128,0.00158702,-0.02678947,0.000 41712,0.52305986,0.00953365,0.01843176,-0.00195933,0.00058781,-0.00458 334,0.00483578,0.01094573,-0.01670918,-0.01073108,-0.03137476,-0.10805 258,0.01822750,-0.00103725,-0.00088426,-0.00376222,-0.00072090,-0.0002 7117,0.00036668,-0.00208337,0.00068707,-0.00161231,-0.02259680,-0.0082 8663,0.01942057,-0.00425813,-0.16116835,0.00286367,-0.00043559,-0.0117 0485,-0.00238516,0.00192251,-0.01572427,0.00181930,-0.02504247,0.45860 929,0.02245528,0.00357561,-0.02590074,-0.00258550,0.00699502,-0.003836 01,-0.00359370,-0.02060688,0.00708349,0.05889050,0.02643580,-0.1206673 4,0.00480898,-0.00327895,-0.00119386,-0.00035451,0.00036135,0.00004971 ,0.00391255,-0.00115034,-0.00142729,-0.00039844,-0.00179261,0.00255582 ,0.00170349,-0.00286360,-0.08131683,0.00180749,0.02667586,0.00277184,- 0.00008399,-0.00793813,-0.00011870,0.03002531,0.03416225,0.55337413,0. 00087741,-0.00359981,-0.00232889,0.00032779,0.00226690,-0.00103899,0.0 0058790,-0.00048100,0.00131548,-0.02243419,0.00498909,0.00135152,0.000 58859,-0.00012224,0.00032145,-0.00012957,0.00000408,-0.00004182,-0.000 13725,-0.00007465,-0.00011125,0.00034681,-0.00047871,0.00015724,0.0015 8271,-0.00191957,-0.00008448,0.00027014,-0.00017448,0.00069252,0.00274 534,-0.00084733,0.00039856,-0.25515772,0.07679651,-0.06624804,0.278651 22,-0.00053151,-0.00148245,-0.00095897,-0.00032143,0.00097651,-0.00100 195,-0.00112129,-0.00324221,0.00274289,-0.01121284,0.00527838,-0.00166 227,0.00049974,-0.00008401,0.00011725,0.00001108,0.00005762,-0.0001049 0,0.00150164,-0.00017589,-0.00045133,0.00062616,0.00011125,-0.00026137 ,0.02678946,-0.01572151,0.00794675,0.00062609,-0.00399829,-0.00003148, 0.00084725,0.00125318,-0.00012457,0.07200711,-0.07001484,0.02084546,-0 .07673133,0.08328466,0.00075701,0.00231224,0.00115862,-0.00014598,-0.0 0054592,0.00100547,0.00007336,-0.00041923,-0.00116086,0.02262840,-0.00 714978,0.00178627,-0.00097353,0.00018695,-0.00033251,0.00009552,-0.000 02033,0.00004416,0.00011902,-0.00001421,0.00012829,-0.00066084,0.00003 071,0.00057180,0.00041881,-0.00181851,-0.00011816,0.00033135,0.0006015 6,0.00046531,0.00039857,0.00012512,0.00187592,-0.06283748,0.02120109,- 0.06750280,0.06809019,-0.02426159,0.07138616,-0.00140468,-0.00302751,0 .00282670,0.00015084,-0.00022803,-0.00018873,-0.00020199,0.00074733,-0 .00002348,0.00130419,0.01013764,0.02363393,-0.00074743,0.00064666,0.00 091836,0.00001390,0.00003963,-0.00004073,-0.00015046,0.00010436,0.0000 2001,0.00048237,0.00000506,-0.00103405,-0.00086098,0.00043830,0.001810 77,0.00139087,-0.00028871,0.00027431,0.00026960,-0.00062510,0.00033132 ,-0.05606004,-0.01477469,-0.04195881,-0.00548104,-0.01063195,-0.030027 23,0.06208515,-0.00233394,0.00076216,0.00184357,0.00008087,-0.00101722 ,0.00065006,-0.00178975,-0.00324532,0.00051451,0.00431149,0.00626303,0 .01045141,-0.00048197,0.00029914,0.00030805,0.00011534,0.00012105,-0.0 0001428,0.00061386,-0.00056876,-0.00089231,0.00055235,0.00040281,-0.00 035052,-0.00525017,-0.01170424,-0.02667815,0.00028908,0.00146274,-0.00 020790,0.00017452,-0.00399585,-0.00060140,-0.01521132,-0.08100998,-0.0 8091712,0.00129290,0.00373760,0.00929743,0.01738469,0.08834414,0.00182 364,0.00374182,-0.00235308,-0.00027968,0.00109308,0.00049710,0.0006652 3,-0.00009751,0.00066248,-0.00158733,-0.00793057,-0.01975578,0.0011899 1,-0.00080349,-0.00050633,-0.00011298,-0.00012105,-0.00005644,-0.00028 498,-0.00003276,-0.00021748,0.00032880,0.00041500,0.00061258,-0.000402 38,0.00238481,0.00277150,0.00027422,0.00020782,0.00234367,0.00069247,0 .00003090,0.00046459,-0.04006163,-0.08224548,-0.26223828,-0.00323067,- 0.00305874,-0.00972564,0.04198873,0.08639183,0.28666165,0.00015070,0.0 0218953,0.00120399,0.00015067,-0.00218980,0.00120392,-0.00250904,-0.00 032564,-0.00131263,-0.00250889,0.00032581,-0.00131262,-0.00008093,-0.0 0009727,-0.00004966,-0.00008098,0.00009729,-0.00004968,0.00028472,-0.0 0000065,0.00005539,0.00028470,0.00000062,0.00005541,-0.00039840,-0.000 14228,0.00063951,-0.00025950,0.00005623,-0.00031298,0.00034769,0.00001 367,-0.00016270,-0.00039840,0.00014220,0.00063931,0.00034775,-0.000013 52,-0.00016264,-0.00025922,-0.00005619,-0.00031295,0.59699993,0.000191 74,0.00000288,0.00363237,-0.00019194,0.00000315,-0.00363244,0.00317003 ,-0.00045296,0.00026740,-0.00316931,-0.00045262,-0.00026770,0.00027508 ,-0.00021714,0.00034887,-0.00027506,-0.00021702,-0.00034884,-0.0004298 5,-0.00035902,-0.00011609,0.00042981,-0.00035903,0.00011604,0.00033521 ,0.00044484,0.00072880,0.00002693,-0.00013870,-0.00009367,0.00053303,- 0.00030196,-0.00038230,-0.00033533,0.00044476,-0.00072890,-0.00053307, -0.00030203,0.00038221,-0.00002677,-0.00013881,0.00009355,0.00000159,0 .36736005,-0.00050163,0.00016515,-0.00002044,-0.00050176,-0.00016527,- 0.00002154,-0.00105870,0.00025908,-0.00003514,-0.00105917,-0.00025903, -0.00003499,-0.00013990,0.00040127,-0.00029380,-0.00013992,-0.00040120 ,-0.00029387,0.00014494,0.00006206,0.00009809,0.00014507,-0.00006219,0 .00009815,-0.00014180,-0.00007181,-0.00060667,-0.00009667,-0.00012744, 0.00028085,-0.00037057,0.00013082,0.00025402,-0.00014201,0.00007203,-0 .00060680,-0.00037077,-0.00013106,0.00025399,-0.00009674,0.00012735,0. 00028066,-0.03240412,-0.00004029,0.66392931,0.00076745,-0.03103689,-0. 03096484,0.00403444,0.02851578,-0.00948816,0.00869873,-0.00450538,0.02 202368,0.02872621,-0.00621168,0.04697856,-0.00167089,-0.00054894,0.000 13675,-0.00090149,0.00059302,-0.00050918,-0.00122017,0.00036819,-0.000 64023,-0.00129813,-0.00065110,-0.00071458,-0.00291502,0.00012293,-0.00 141112,-0.00009793,0.00010225,-0.00062557,-0.00044550,0.00058272,0.000 26897,-0.01771422,0.00206415,-0.00312145,-0.00106264,-0.00116050,0.000 33975,-0.00014321,0.00005284,-0.00209466,-0.03580032,0.04483858,0.0294 7354,0.30002976,-0.00514713,0.04103795,0.03303489,-0.00902748,-0.04485 387,0.02471045,-0.03082394,-0.00439029,-0.05296960,-0.03747971,-0.0098 3833,-0.05549086,0.00262529,0.00023098,0.00163083,0.00236246,-0.000146 14,0.00174567,0.00211694,0.00017813,0.00074703,0.00803783,-0.00175526, 0.00439954,0.00587048,0.00050681,0.00326032,-0.00040457,0.00007916,0.0 0070612,0.00243191,-0.00094733,-0.00082668,0.00553435,0.00067922,0.003 30862,0.00141574,0.00078200,-0.00098064,-0.00011149,-0.00012015,-0.000 27637,0.01754196,0.00780452,-0.01408880,-0.00126005,0.69120514,-0.0029 2382,-0.02917361,-0.02883317,-0.00183005,0.01823011,-0.01695766,0.0094 4331,-0.00088161,0.01556631,0.02555277,-0.00466119,0.02420491,-0.00165 523,0.00031487,-0.00140342,-0.00088162,0.00033079,-0.00052037,-0.00119 730,-0.00025397,-0.00040129,-0.00181256,0.00016801,-0.00057161,-0.0017 7737,-0.00075012,-0.00135194,-0.00037979,0.00039933,-0.00009098,-0.000 84303,0.00043747,0.00012487,-0.00213067,-0.00075851,-0.00105334,0.0007 5954,0.00032846,-0.00030766,0.00287357,0.00042607,-0.00025084,0.025276 86,-0.03318421,-0.01961980,-0.24433357,0.18439931,0.40860202,0.0040339 4,-0.02851515,-0.00949452,0.00076729,0.03104402,-0.03096122,0.02873146 ,0.00620288,0.04698305,0.00869790,0.00450022,0.02202641,-0.00090212,-0 .00059286,-0.00050965,-0.00167044,0.00054902,0.00013712,-0.00129810,0. 00065136,-0.00071409,-0.00122004,-0.00036800,-0.00064029,-0.01772043,- 0.00206474,-0.00311968,-0.00014535,-0.00005228,-0.00209589,-0.00106342 ,0.00116125,0.00033983,-0.00291381,-0.00012254,-0.00141127,-0.00044553 ,-0.00058277,0.00026862,-0.00009755,-0.00010221,-0.00062559,-0.0358002 0,-0.04484532,0.02946168,-0.05810305,0.05259058,-0.00307459,0.30001999 ,0.00902810,-0.04484598,-0.02471375,0.00514842,0.04103817,-0.03302250, 0.03748021,-0.00985199,0.05548560,0.03081714,-0.00439962,0.05296482,-0 .00236314,-0.00014552,-0.00174617,-0.00262417,0.00023158,-0.00162986,- 0.00803841,-0.00175413,-0.00439971,-0.00211676,0.00017831,-0.00074715, -0.00553542,0.00067997,-0.00330829,0.00011108,-0.00011936,0.00027671,- 0.00141603,0.00078193,0.00098137,-0.00586890,0.00050714,-0.00326053,-0 .00243154,-0.00094748,0.00082606,0.00040495,0.00007947,-0.00070586,-0. 01754731,0.00779048,0.01409610,-0.05258419,-0.34537895,-0.02219345,0.0 0129577,0.69128114,-0.00182798,-0.01823895,-0.01696744,-0.00292344,0.0 2919018,-0.02883801,0.02556479,0.00465533,0.02422154,0.00944920,0.0008 7804,0.01558041,-0.00088272,-0.00033056,-0.00052125,-0.00165557,-0.000 31439,-0.00140359,-0.00181431,-0.00016808,-0.00057246,-0.00119782,0.00 025410,-0.00040156,-0.00213346,0.00075921,-0.00105569,0.00287578,-0.00 042641,-0.00025112,0.00075905,-0.00032811,-0.00030720,-0.00177839,0.00 075022,-0.00135325,-0.00084354,-0.00043770,0.00012473,-0.00037923,-0.0 0039910,-0.00009112,0.02527198,0.03319259,-0.01960729,-0.00308635,0.02 212745,-0.07976447,-0.24432155,-0.18433063,0.40853460,0.00009091,-0.00 001876,-0.00005449,0.00009090,0.00001870,-0.00005455,0.00014683,-0.000 02558,0.00018955,0.00014685,0.00002560,0.00018955,-0.00004848,0.000129 16,-0.00012970,-0.00004846,-0.00012911,-0.00012968,-0.00000233,0.00001 412,0.00000322,-0.00000233,-0.00001412,0.00000322,-0.00003835,0.000002 31,-0.00000894,0.00003197,0.00001600,-0.00003658,-0.00004351,0.0000139 9,-0.00001274,-0.00003834,-0.00000234,-0.00000900,-0.00004351,-0.00001 399,-0.00001273,0.00003198,-0.00001598,-0.00003655,-0.06771330,-0.0000 0641,0.04687785,0.00024569,0.00304694,0.00177915,0.00024572,-0.0030475 7,0.00177847,0.07960083,0.00003854,0.00004497,-0.00034518,-0.00003852, 0.00004486,0.00034523,-0.00009062,-0.00003686,-0.00012535,0.00009059,- 0.00003690,0.00012529,-0.00000125,-0.00000909,0.00003454,0.00000125,-0 .00000910,-0.00003454,0.00002051,0.00003123,0.00002893,-0.00002051,0.0 0003123,-0.00002893,0.00000753,-0.00004429,0.00003836,0.00000628,0.000 02155,-0.00005287,-0.00000720,0.00002699,-0.00001765,-0.00000753,-0.00 004427,-0.00003833,0.00000719,0.00002700,0.00001764,-0.00000630,0.0000 2156,0.00005283,-0.00000799,-0.04936469,0.00003584,-0.00346144,-0.0055 7694,-0.00222511,0.00346222,-0.00557782,0.00222338,0.00000958,0.059025 09,-0.00007047,-0.00001724,0.00007874,-0.00007052,0.00001722,0.0000788 6,-0.00004635,-0.00008656,-0.00009205,-0.00004633,0.00008656,-0.000091 97,0.00002759,-0.00005221,0.00003932,0.00002758,0.00005220,0.00003931, 0.00001912,0.00000267,-0.00000054,0.00001911,-0.00000266,-0.00000055,- 0.00000054,0.00000793,0.00007811,-0.00002691,-0.00000325,-0.00000931,0 .00005799,-0.00001194,-0.00001459,-0.00000056,-0.00000795,0.00007810,0 .00005800,0.00001196,-0.00001458,-0.00002691,0.00000325,-0.00000931,0. 05785552,0.00003590,-0.30888925,-0.00271109,-0.00147898,0.00051091,-0. 00271011,0.00147730,0.00051193,-0.06991490,-0.00003622,0.32246477,-0.0 0091156,0.00408033,0.00389268,-0.00185606,-0.00581704,0.00133722,-0.00 257378,0.00031937,-0.00626694,-0.00649019,-0.00159147,-0.01184127,0.00 021126,0.00017306,0.00005661,0.00026027,-0.00001128,0.00021140,0.00017 752,0.00003709,0.00022341,0.00040379,0.00028940,0.00014018,0.00076827, -0.00028400,0.00035934,-0.00019445,-0.00001821,0.00003121,0.00011934,0 .00012637,-0.00008188,0.00073551,-0.00069809,-0.00276605,0.00054690,0. 00035569,0.00055112,-0.00042123,0.00036274,0.00148891,-0.00082412,-0.0 0605820,0.00492661,-0.05169454,0.03700480,0.07340986,0.00321325,0.0087 9949,0.00118251,-0.00093968,0.00144875,0.00028158,0.07278942,0.0006100 4,-0.00153850,-0.00144416,0.00033251,0.00168312,0.00003203,0.00107120, -0.00055310,0.00164863,0.00310948,0.00173026,0.00423306,-0.00006194,-0 .00001378,0.00001906,-0.00011035,-0.00000999,-0.00007689,-0.00026609,- 0.00005873,-0.00015368,-0.00027669,0.00008509,0.00004673,-0.00030706,- 0.00010724,-0.00021076,-0.00005822,-0.00009196,0.00005226,-0.00010111, 0.00005766,0.00013066,-0.00023571,-0.00008602,0.00015649,-0.00011641,- 0.00006387,0.00013790,-0.00040333,0.00011217,-0.00008616,-0.00186655,- 0.00212329,0.00202261,0.04908695,-0.17051189,-0.14425084,0.01000306,-0 .00642153,-0.02099984,-0.00037256,0.00076250,0.00004270,-0.05510742,0. 17005108,-0.00084894,0.00458184,0.00416255,-0.00158858,-0.00507822,0.0 0128210,-0.00180146,0.00038393,-0.00517914,-0.00697535,-0.00118259,-0. 01237873,0.00034425,0.00006680,0.00014237,0.00020011,0.00002457,0.0001 8726,0.00006528,0.00001529,0.00011606,0.00029542,0.00059474,0.00001370 ,0.00052690,-0.00041218,0.00030339,-0.00002144,-0.00000804,0.00023141, 0.00016764,0.00002189,0.00003510,0.00169390,-0.00035448,0.00029409,0.0 0031554,0.00026821,0.00038460,-0.00056868,0.00005771,0.00091686,-0.001 63329,0.00115494,-0.00236079,0.08988428,-0.15385394,-0.19545592,-0.002 92776,0.01001244,0.00787424,0.00069138,-0.00085151,-0.00007644,-0.0849 3061,0.14754232,0.20651938,-0.00185599,0.00581656,0.00133817,-0.000911 38,-0.00408047,0.00389191,-0.00649154,0.00159443,-0.01184022,-0.002573 89,-0.00031819,-0.00626693,0.00026034,0.00001121,0.00021144,0.00021106 ,-0.00017310,0.00005647,0.00040380,-0.00028951,0.00014003,0.00017760,- 0.00003717,0.00022345,0.00073470,0.00069853,-0.00276777,-0.00042130,-0 .00036266,0.00148956,0.00054703,-0.00035565,0.00055103,0.00076839,0.00 028377,0.00035933,0.00011937,-0.00012646,-0.00008191,-0.00019438,0.000 01803,0.00003122,-0.00082383,0.00605711,0.00492838,0.00321272,-0.00880 201,0.00118161,-0.05167924,-0.03700441,0.07338329,-0.00093969,-0.00144 883,0.00028118,-0.00130240,0.00027963,-0.00098808,0.07277594,-0.000332 02,0.00168164,-0.00003226,-0.00060979,-0.00153735,0.00144283,-0.003108 33,0.00173105,-0.00422957,-0.00107079,-0.00055275,-0.00164743,0.000110 31,-0.00001000,0.00007687,0.00006180,-0.00001376,-0.00001914,0.0002766 9,0.00008525,-0.00004671,0.00026612,-0.00005877,0.00015367,0.00023534, -0.00008619,-0.00015661,0.00040374,0.00011202,0.00008584,0.00011630,-0 .00006370,-0.00013812,0.00030688,-0.00010730,0.00021064,0.00010111,0.0 0005772,-0.00013062,0.00005823,-0.00009182,-0.00005228,0.00186649,-0.0 0212194,-0.00202236,-0.01000167,-0.00642649,0.02099731,-0.04909223,-0. 17057679,0.14425880,0.00037242,0.00076223,-0.00004247,-0.00027956,-0.0 0014699,-0.00082568,0.05511216,0.17011739,-0.00158862,0.00507864,0.001 28326,-0.00084925,-0.00458314,0.00416220,-0.00697713,0.00118601,-0.012 38044,-0.00180100,-0.00038311,-0.00517993,0.00020024,-0.00002463,0.000 18734,0.00034424,-0.00006684,0.00014234,0.00029549,-0.00059478,0.00001 354,0.00006530,-0.00001533,0.00011607,0.00169503,0.00035459,0.00029389 ,-0.00056820,-0.00005775,0.00091764,0.00031579,-0.00026841,0.00038473, 0.00052662,0.00041197,0.00030368,0.00016762,-0.00002191,0.00003509,-0. 00002153,0.00000785,0.00023124,-0.00163340,-0.00115522,-0.00236181,-0. 00293056,-0.01001701,0.00787718,0.08985620,0.15386469,-0.19539636,0.00 069157,0.00085174,-0.00007624,-0.00098801,0.00082576,-0.00074166,-0.08 490204,-0.14755396,0.20646238,0.00022233,-0.00023073,-0.00018291,0.000 22238,0.00023075,-0.00018289,0.00020326,0.00032335,0.00091584,0.000203 24,-0.00032347,0.00091571,-0.00001856,0.00003569,-0.00003206,-0.000018 56,-0.00003568,-0.00003206,0.00002583,-0.00001360,0.00000935,0.0000258 5,0.00001358,0.00000937,-0.00020197,-0.00006164,-0.00028270,0.00001819 ,-0.00000980,0.00004234,-0.00022570,0.00007646,0.00007422,-0.00020191, 0.00006163,-0.00028272,-0.00022567,-0.00007650,0.00007420,0.00001819,0 .00000982,0.00004235,-0.19038183,0.00001599,-0.10749410,0.00113783,0.0 0090688,-0.00133173,0.00113773,-0.00090654,-0.00133213,0.00871942,-0.0 0000050,0.00343121,-0.00036656,0.00009798,-0.00008440,-0.00036657,-0.0 0009796,-0.00008436,0.21937613,-0.00012969,0.00011190,-0.00081693,0.00 012979,0.00011168,0.00081708,-0.00092374,0.00011675,0.00008356,0.00092 351,0.00011676,-0.00008362,-0.00004196,0.00002463,-0.00000636,0.000041 95,0.00002462,0.00000636,0.00011165,0.00005238,0.00004621,-0.00011164, 0.00005239,-0.00004622,-0.00017396,-0.00012089,-0.00019673,-0.00002173 ,0.00002390,0.00001855,-0.00015095,0.00007986,0.00009340,0.00017398,-0 .00012090,0.00019681,0.00015100,0.00007989,-0.00009338,0.00002168,0.00 002390,-0.00001853,0.00001671,-0.04502787,0.00001712,-0.00482206,-0.00 239854,0.00713772,0.00482247,-0.00239639,-0.00713836,0.00000341,0.0064 7760,0.00000343,0.00086967,-0.00018508,0.00059904,-0.00086974,-0.00018 507,-0.00059915,-0.00001832,0.06205107,-0.00008403,-0.00055633,-0.0004 4965,-0.00008397,0.00055645,-0.00044934,0.00054751,0.00015361,0.000613 72,0.00054769,-0.00015367,0.00061361,0.00002507,-0.00005993,0.00002025 ,0.00002508,0.00005992,0.00002025,-0.00004760,-0.00003951,-0.00000858, -0.00004763,0.00003953,-0.00000859,-0.00004541,-0.00001978,-0.00009270 ,0.00002130,-0.00000664,0.00004305,-0.00004857,0.00001594,0.00002762,- 0.00004534,0.00001974,-0.00009261,-0.00004852,-0.00001592,0.00002758,0 .00002127,0.00000665,0.00004305,-0.11280953,0.00001718,-0.16111972,-0. 00230246,-0.00092558,-0.00027500,-0.00230117,0.00092482,-0.00027665,-0 .02451913,0.00000358,-0.01833698,0.00004704,-0.00007967,0.00030596,0.0 0004677,0.00007960,0.00030588,0.12223200,-0.00001340,0.15198448,-0.002 37201,0.00709129,0.00804017,0.00109812,-0.00506357,-0.00110664,-0.0000 9462,0.00067693,-0.00289331,-0.01335020,-0.00411768,-0.00339024,0.0002 0549,-0.00007888,-0.00043583,0.00000271,-0.00045177,-0.00019071,-0.000 03708,-0.00032889,0.00000742,0.00068181,0.00051883,0.00052755,0.000539 82,0.00080781,0.00024445,0.00017798,-0.00019205,0.00008334,-0.00002522 ,-0.00020148,-0.00028241,-0.00242821,0.00161683,-0.00203331,-0.0018497 8,-0.00094157,0.00103882,0.00009743,-0.00020916,0.00042057,-0.13036358 ,0.05252088,0.01428747,-0.14231897,-0.07043980,0.09242602,-0.03146579, -0.02201871,0.03146328,-0.00974633,0.02032046,0.00678575,-0.01634437,- 0.00597470,0.00718507,0.00469344,-0.00066693,0.00099784,-0.01965129,0. 03573862,0.00943995,0.33988580,0.00090231,-0.00240482,-0.00253361,0.00 201311,0.00351229,-0.00149637,0.00207284,0.00010723,0.00460053,0.00433 036,0.00165830,0.00282637,-0.00046719,0.00011778,-0.00066413,-0.000191 21,0.00004398,-0.00005786,-0.00014580,0.00031098,-0.00006691,-0.001416 85,0.00084492,-0.00060230,-0.00054493,-0.00021695,-0.00038664,0.000046 51,0.00000953,-0.00011633,-0.00038552,0.00019231,0.00014458,0.00049712 ,-0.00037443,-0.00073515,0.00010015,0.00019437,0.00045980,0.00018189,0 .00025278,0.00090082,0.03526368,-0.14113836,0.00242300,-0.03266164,-0. 10782169,0.01914454,-0.02258815,-0.04234871,0.01397166,0.00702593,-0.0 0328425,-0.00505490,0.01607496,0.01138729,-0.00542554,0.00007603,-0.00 395644,-0.00266960,0.01779044,-0.00945753,0.00137020,-0.01829123,0.353 02534,-0.00220298,0.00520877,0.00092661,0.00161095,-0.00132904,0.00659 559,-0.00368943,-0.00141027,-0.00326891,-0.00277789,-0.00065586,-0.002 66056,0.00023567,-0.00069606,0.00125128,0.00035433,0.00018683,0.000287 41,0.00022432,-0.00004573,-0.00004482,0.00055724,-0.00057768,-0.000001 19,0.00050557,0.00037255,0.00015654,-0.00005180,0.00003846,0.00001323, 0.00035738,-0.00013203,0.00007678,-0.00027484,0.00003817,0.00064033,0. 00036203,0.00013071,-0.00016267,-0.00028101,0.00001347,-0.00029430,0.0 1998193,-0.00290499,-0.07466150,0.07798884,0.04030712,-0.09840910,0.03 783373,0.02946233,-0.01160669,0.02135834,-0.02753743,0.00186128,0.0184 4972,0.01088629,-0.00806462,0.00028498,0.00047287,0.00148710,-0.008209 61,0.00555695,0.01355322,-0.15422035,-0.04169943,0.16599839,0.00109893 ,0.00506284,-0.00110555,-0.00237179,-0.00709225,0.00803893,-0.01335246 ,0.00411876,-0.00338884,-0.00009416,-0.00067637,-0.00289275,0.00000271 ,0.00045177,-0.00019062,0.00020543,0.00007900,-0.00043581,0.00068180,- 0.00051896,0.00052733,-0.00003704,0.00032886,0.00000747,-0.00242822,-0 .00161724,-0.00203240,0.00009722,0.00020914,0.00042053,-0.00184967,0.0 0094128,0.00103889,0.00053995,-0.00080784,0.00024452,-0.00002504,0.000 20144,-0.00028238,0.00017769,0.00019215,0.00008337,-0.13036362,-0.0525 2470,0.01427232,-0.03146674,0.02201002,0.03146864,-0.14232219,0.070417 95,0.09244813,-0.00974679,-0.02032220,0.00678005,0.00469341,0.00066728 ,0.00099881,-0.01634417,0.00597169,0.00718816,-0.01965175,-0.03574066, 0.00942967,0.02266484,-0.00968285,-0.00839710,0.33989166,-0.00201378,0 .00351174,0.00149507,-0.00090198,-0.00240410,0.00253323,-0.00433033,0. 00165886,-0.00282533,-0.00207153,0.00010778,-0.00459967,0.00019123,0.0 0004400,0.00005788,0.00046711,0.00011748,0.00066376,0.00141675,0.00084 455,0.00060239,0.00014570,0.00031094,0.00006696,-0.00049731,-0.0003746 3,0.00073560,-0.00018241,0.00025287,-0.00090119,-0.00010045,0.00019453 ,-0.00045987,0.00054478,-0.00021686,0.00038663,0.00038546,0.00019240,- 0.00014450,-0.00004653,0.00000963,0.00011635,-0.03526858,-0.14113525,- 0.00244296,0.02257813,-0.04233806,-0.01398136,0.03264341,-0.10780392,- 0.01914885,-0.00703175,-0.00329261,0.00505327,-0.00007645,-0.00395718, 0.00266844,-0.01607927,0.01138807,0.00542960,-0.01778785,-0.00945506,- 0.00137678,0.00968478,-0.06065392,-0.01568602,0.01833088,0.35299875,0. 00160999,0.00132834,0.00659542,-0.00220343,-0.00520892,0.00092616,-0.0 0277779,0.00065619,-0.00266068,-0.00368898,0.00141046,-0.00326916,0.00 035448,-0.00018697,0.00028752,0.00023577,0.00069578,0.00125144,0.00055 745,0.00057782,-0.00000096,0.00022434,0.00004582,-0.00004475,-0.000275 07,-0.00003840,0.00064067,-0.00028133,-0.00001346,-0.00029463,0.000361 93,-0.00013047,-0.00016299,0.00050562,-0.00037247,0.00015666,0.0003572 9,0.00013206,0.00007688,-0.00005184,-0.00003842,0.00001323,0.01997237, 0.00288479,-0.07466166,0.03783946,-0.02946890,-0.01161963,0.07800074,- 0.04031432,-0.09843329,0.02135668,0.02753575,0.00187047,0.00028535,-0. 00047451,0.00148823,0.01844812,-0.01088123,-0.00806711,-0.00821491,-0. 00556357,0.01355115,-0.00839488,0.01566727,0.00632658,-0.15422136,0.04 175733,0.16603045||0.00000008,-0.00000002,0.00000105,0.00000052,-0.000 00057,0.00000142,-0.00000232,-0.00000077,-0.00000229,-0.00000010,0.000 00023,-0.00000077,-0.00000110,-0.00000042,0.00000026,-0.00000083,-0.00 000016,0.00000023,0.00000008,-0.00000005,0.00000011,-0.00000116,0.0000 0021,-0.00000091,0.00000014,0.00000071,0.00000140,0.00000062,0.0000000 8,0.00000109,0.00000027,0.00000011,0.00000113,0.00000129,0.00000030,0. 00000152,0.00000033,0.00000033,0.00000208,0.00000141,-0.00000034,0.000 00098,-0.00000247,-0.00000119,-0.00000182,0.00000344,-0.00000190,0.000 00100,0.00000321,0.00000279,0.00000196,-0.00000071,-0.00000023,-0.0000 0240,0.00000217,-0.00000036,0.00000047,-0.00000100,0.00000016,-0.00000 093,0.00000062,0.00000035,-0.00000262,-0.00000577,0.00000112,-0.000000 47,0.00000127,-0.00000037,-0.00000248|||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 12 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:00:10 2017.